Created new feature datasets (nominal features removed) with rfejl3

(method='repeatedcv', repeats=20, number=10,  ntree=200).

21 files changed, 9491 insertions, 9503 deletions

diff --git a/cv/data/csv/FHM_all_pc.csv b/cv/data/csv/FHM_all_pc.csv
index cc2e412..a45621e 100644
--- a/cv/data/csv/FHM_all_pc.csv
+++ b/cv/data/csv/FHM_all_pc.csv
@@ -1,536 +1,536 @@
-SMILES,BCUTc-1l,ALogp2,XLogP,Wnu1.unity,ATSc1,MDEC-23,nAtomP,Wlambda3.unity,ATSc2,khs.aasC,ATSc3,VP-0,WNSA-1,DPSA-1,MolecularWeight,khs.sssN,C1SP2,Weta1.unity,khs.dsCH,RNCG,nHBAcc,MolarRefractivity,LogP,PNSA-1,WT.unity
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,-0.336046010255814,0.924097716808319,2.83299994468689,0.113481014966965,0.015455124899745,6.5518536567688,7.0,6.94456815719604,-0.00742755923420191,3.0,0.00429212581366301,8.96410179138184,32.5943260192871,278.749542236328,158.138996124268,0.0,0.0,0.406467318534851,0.0,0.374400407075882,1.0,59.0324,3.5156,75.7550201416016,10.1475286483765
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,-0.18704180419445,3.7939248085022,3.22399997711182,2.32200081384804e-09,0.0,8.59655952453613,10.0,4.5118088722229,0.0,0.0,0.0,5.61880207061768,59.1396179199219,41.8965072631836,120.109996795654,0.0,0.0,0.53068733215332,0.0,0.123182572424412,0.0,43.948,2.8398,161.803314208984,6.84003973007202
-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,-0.374137967824936,16.7772159576416,3.36500000953674,0.142199277877808,0.276212781667709,12.3619976043701,6.0,6.71311855316162,-0.0928479954600334,4.0,-0.105688974261284,13.7354831695557,188.51335144043,-186.306701660156,361.417990684509,0.0,0.0,0.506522119045258,0.0,0.277961194515228,1.0,86.1928,5.5995,357.102142333984,10.9987659454346
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,-0.196196123957634,0.602641701698303,4.93900012969971,0.0421954095363617,0.0292395427823067,0.0,0.0,10.1167287826538,-0.011964843608439,0.0,-0.0024591232649982,7.91370868682861,38.7878303527832,245.894943237305,175.991996765137,0.0,0.0,0.615327477455139,0.0,0.278719544410706,0.0,47.17,3.7418,90.7528533935547,11.4089412689209
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,-0.385973542928696,0.489020496606827,1.37100005149841,0.0206688661128283,0.254011958837509,7.48569059371948,12.0,3.84653687477112,-0.0572173036634922,3.0,0.0199058409780264,5.92857313156128,80.3037948608398,-12.6842460632324,162.079996109009,,1.0,0.156456634402275,1.0,0.364716380834579,1.0,42.3163,1.6361,203.575531005859,6.56374788284302
-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,-0.34783923625946,0.00708964001387358,2.11100006103516,0.136426642537117,0.415953427553177,7.5181999206543,8.0,5.33562183380127,-0.294875830411911,1.0,0.26962611079216,9.29096126556396,95.0443572998047,7.85490608215332,220.142994880676,,2.0,0.293889671564102,0.0,0.204258933663368,5.0,58.317,1.2522,216.040939331055,8.85387229919434
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,-0.386328637599945,2.80026745796204,1.98300004005432,0.0574189014732838,0.0568943209946156,6.4474196434021,7.0,5.24808931350708,-0.0203997883945704,2.0,-4.73992258775979e-05,5.74817848205566,57.4962310791016,107.817512512207,124.097996711731,,1.0,0.25849387049675,1.0,0.461772978305817,0.0,42.0078,2.1207,144.727462768555,7.35485410690308
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,-0.38297963142395,0.0416568107903004,1.01199996471405,0.0251304656267166,0.343913793563843,7.9441785812378,10.0,6.61984872817993,-0.139459997415543,3.0,-0.0706979557871819,6.78021812438965,53.6871032714844,130.405136108398,156.095995903015,,1.0,0.252197504043579,1.0,0.315129160881042,1.0,44.6633,1.6034,134.450790405273,9.21008777618408
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,-0.392487674951553,3.80523037910461,1.3289999961853,0.147884875535965,0.0754449218511581,3.04182171821594,0.0,2.1512758731842,-0.023737970739603,0.0,-0.0129378978163004,4.56009769439697,12.563325881958,227.547302246094,88.0649976730347,0.0,0.0,0.394418478012085,0.0,0.653121173381805,1.0,29.0918,1.3114,40.6722526550293,4.48822069168091
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,-0.297402024269104,1.91573286056519,1.00699996948242,7.81521052317657e-08,0.162755757570267,6.59753942489624,8.0,3.60055303573608,-0.0641821697354317,2.0,-0.011807625181973,5.42889308929443,63.5103797912598,38.1612777709961,135.52899646759,,1.0,0.166285023093224,1.0,0.495194613933563,1.0,36.8395,2.1525,168.914733886719,5.49092864990234
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,-0.204243555665016,9.5753116607666,2.39199995994568,0.0814834609627724,0.00778403365984559,7.16293048858643,6.0,8.0392484664917,-7.53078056732193e-05,2.0,-0.0047908453270793,8.89349842071533,81.4877700805664,64.3005142211914,208.265998840332,,0.0,0.473366409540176,0.0,0.0934474021196365,0.0,64.598,4.486,186.415100097656,10.9824352264404
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,-0.326800286769867,0.0272250007838011,0.140000000596046,0.0224294420331717,0.0790878608822823,2.55577230453491,6.0,3.4236261844635,-0.045289009809494,1.0,0.00784213375300169,4.25661468505859,28.2686939239502,146.575653076172,86.072998046875,0.0,2.0,0.142857104539871,0.0,0.607515275478363,1.0,28.974,1.39,87.7631759643555,4.99835348129272
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,-0.365228414535522,,2.8989999294281,,0.130238905549049,2.14913988113403,0.0,,-0.101551689207554,1.0,0.0528423488140106,8.10499858856201,,,121.525997161865,0.0,0.0,,0.0,,0.0,34.762,1.1645,,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,-0.393394947052002,0.133517161011696,0.558000028133392,0.0176238417625427,0.245297655463219,3.79983568191528,7.0,7.42822504043579,-0.0937759652733803,1.0,-0.108415715396404,5.65642690658569,44.5504722595215,153.569915771484,128.085996627808,,0.0,0.199989646673203,0.0,0.401069730520248,1.0,39.0228,1.0577,115.715339660645,9.0657901763916
-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,-0.379668653011322,4.12374258041382,2.78999996185303,0.0458835773169994,1.10208320617676,0.0,5.0,29.4801406860352,-0.837706208229065,0.0,0.350542187690735,17.1354961395264,103.333312988281,572.498413085938,359.164992332458,0.0,0.0,0.387450277805328,0.0,0.143050521612167,7.0,102.6435,4.5944,125.4853515625,35.187931060791
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,-0.377073138952255,0.000331240007653832,0.910000026226044,0.0158228501677513,0.443446218967438,7.30836629867554,10.0,6.04927015304565,-0.215441599488258,3.0,-0.00253133801743388,7.03414583206177,40.7412452697754,166.101821899414,156.095995903015,,1.0,0.181828379631042,1.0,0.325333058834076,1.0,44.9335,1.5163,107.118370056152,9.23883056640625
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-0.136371359229088,11.4000768661499,3.88199996948242,0.284953147172928,0.292480915784836,0.0,0.0,1.53310132026672,-0.109680347144604,0.0,-0.146240457892418,7.80336046218872,93.5639266967773,-305.882202148438,236.739994049072,0.0,0.0,0.500005602836609,0.0,0.16666667163372,0.0,40.58,3.7268,305.882202148438,3.56459021568298
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,-0.383757025003433,1.5109326839447,2.16799998283386,0.218857690691948,0.504469215869904,0.0,0.0,2.36294865608215,-0.111231498420238,0.0,-0.275249153375626,5.53642177581787,46.7846641540527,-5.18846321105957,152.045994758606,0.0,0.0,0.511610507965088,0.0,0.308400213718414,1.0,27.2488,1.6577,154.248138427734,4.72070169448853
-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,-0.385067731142044,10.851095199585,5.95699977874756,0.0911595746874809,0.0750797763466835,5.11154460906982,7.0,7.20703744888306,-0.0243459865450859,4.0,-0.0112260207533836,11.6019144058228,92.7334518432617,304.818481445312,196.163994789124,0.0,0.0,0.376787781715393,0.0,0.3845494389534,0.0,70.2438,4.2956,152.211380004883,11.8794393539429
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.382762879133224,0.076839841902256,1.08299994468689,2.2290027601457e-08,0.121545106172562,4.29827976226807,8.0,2.79102730751038,-0.0249763056635857,2.0,-0.0598856881260872,4.20382833480835,39.9087104797363,60.4768218994141,104.063997268677,,0.0,0.144703090190887,0.0,0.400645881891251,0.0,29.7716,1.0978,126.947486877441,5.00467491149902
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,-0.344606131315231,3.47300505638123,1.90900003910065,0.0550604090094566,0.155389010906219,5.3686580657959,9.0,3.81721591949463,-0.0541837848722935,3.0,0.0290083233267069,6.94705104827881,92.2142181396484,-104.440826416016,184.988995552063,0.0,1.0,0.274020254611969,0.0,0.340445816516876,2.0,45.9195,2.8768,242.417510986328,6.25786113739014
-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,-0.410923898220062,0.00835395976901054,-0.104000002145767,0.1297787129879,0.666153132915497,21.7918262481689,9.0,8.24864673614502,-0.294239223003387,4.0,0.161400079727173,13.16273021698,177.477325439453,50.6947364807129,324.202991485596,0.0,2.0,0.471609205007553,0.0,0.168771281838417,4.0,91.1036,2.9014,285.486145019531,13.4200630187988
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,-0.26073494553566,0.3331598341465,0.26800000667572,0.121736347675323,0.172033786773682,0.0,2.0,1.40178251266479,-0.0367455296218395,0.0,-0.0858949795365334,2.7882137298584,35.8988761901855,-21.5539436340332,73.4819984436035,0.0,0.0,0.333333343267441,0.0,0.624770998954773,1.0,16.333,0.74878,139.472320556641,2.19464612007141
-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,-0.345056593418121,0.0412496104836464,-0.569000005722046,0.0237820222973824,0.504102468490601,5.24148273468018,12.0,4.65540742874146,-0.232951000332832,2.0,-0.17574118077755,5.89018821716309,86.7695083618164,-18.9944858551025,162.079996109009,0.0,2.0,0.165690019726753,0.0,0.214274138212204,5.0,34.271,-2.1914,213.092819213867,7.46286296844482
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-0.359803706407547,3.43175625801086,2.57100009918213,0.111192032694817,0.0548681356012821,11.3998241424561,13.0,6.95382070541382,-0.0177934914827347,3.0,-0.00858548190444708,7.14336585998535,57.1181869506836,137.446029663086,160.130995750427,,0.0,0.277028769254684,0.0,0.412481009960175,0.0,53.5428,3.0592,138.0908203125,9.5096092224121
-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,-0.352269172668457,1.43400621414185,1.34300005435944,0.174771621823311,0.763079643249512,4.36449432373047,0.0,5.53600549697876,-0.528468549251556,0.0,0.049226138740778,12.4775476455688,28.9509696960449,483.094207763672,234.145994186401,1.0,0.0,0.386240124702454,0.0,0.186859801411629,5.0,72.8347,0.299300000000001,49.7014770507812,12.7351198196411
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,-0.297409385442734,1.93961334228516,2.42300009727478,0.0989014431834221,0.13846130669117,8.04132747650146,8.0,6.18366813659668,-0.0564054474234581,2.0,-0.0115168718621135,6.87234973907471,38.6259498596191,162.957382202148,136.108996391296,,1.0,0.267351120710373,1.0,0.424511551856995,1.0,45.9185,2.6225,104.080085754395,8.42643928527832
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,-0.388755083084106,8.10000017281709e-07,2.52600002288818,0.145182952284813,0.130903840065002,2.82842707633972,1.0,2.81636714935303,-0.0452871806919575,0.0,-0.0154798505827785,5.84740591049194,31.5360679626465,185.256408691406,100.0759973526,0.0,1.0,0.502991616725922,1.0,0.527802407741547,1.0,34.683,1.8675,87.5254669189453,5.46402645111084
-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,-0.371990591287613,1.90743720531464,4.56300020217896,0.174738079309464,0.278708189725876,7.8262038230896,10.0,6.90866565704346,-0.146171599626541,2.0,-0.0354526564478874,12.0618238449097,54.7416076660156,353.629577636719,238.180994033813,,1.0,0.393200010061264,0.0,0.238273590803146,2.0,80.7108,5.0338,99.173713684082,12.5465803146362
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,-0.196192249655724,0.141150489449501,2.66300010681152,0.103856801986694,0.0292395427823067,0.0,0.0,3.11991429328918,-0.0119648426771164,0.0,-0.00245911232195795,5.08528137207031,39.9461441040039,147.099349975586,127.947998046875,0.0,0.0,0.571345448493958,0.0,0.475564211606979,0.0,28.702,2.1814,109.257553100586,4.32122135162354
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,-0.312303423881531,0.335704356431961,3.02099990844727,0.0291178934276104,0.272670775651932,2.00414514541626,5.0,12.4796695709229,-0.184270486235619,0.0,0.0762014463543892,7.13648748397827,35.5442924499512,292.406921386719,140.096996307373,0.0,2.0,0.427370846271515,1.0,0.339177906513214,2.0,45.298,2.2959,78.9377670288086,14.064769744873
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,-0.326083183288574,0.00121103995479643,1.442999958992,0.143875032663345,0.0502910949289799,2.82842707633972,0.0,5.52574396133423,-0.0120915835723281,0.0,-0.0113337887451053,8.56047821044922,18.7655353546143,290.562805175781,148.123996734619,0.0,0.0,0.47026339173317,0.0,0.332225292921066,2.0,54.4862,0.1977,48.4354705810547,8.32565498352051
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,-0.309935867786407,2.4922935962677,1.97300004959106,0.0757182389497757,0.244632333517075,12.3619976043701,13.0,8.33176898956299,-0.0863670408725739,4.0,-0.0182252880185843,7.7829794883728,112.985336303711,41.3953666687012,198.126994132996,0.0,0.0,0.533266305923462,0.0,0.332711577415466,0.0,52.874,3.7571,227.558212280273,10.5930585861206
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,-0.389461129903793,0.465533286333084,1.72500002384186,0.0833263471722603,0.132066652178764,0.0,1.0,4.03101253509521,-0.0442661456763744,0.0,-0.0192883852869272,4.1069188117981,29.2268714904785,203.831756591797,76.0539979934692,0.0,1.0,0.506578862667084,1.0,0.64323902130127,1.0,25.589,1.3755,80.2295074462891,5.22858619689941
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,-0.370866566896439,0.357484400272369,2.49000000953674,0.0140280239284039,0.22432616353035,6.39105892181396,11.0,7.98570966720581,-0.058200765401125,3.0,-0.0277833975851536,7.18846654891968,59.2276840209961,98.7098236083984,172.098996162415,,0.0,0.1895522326231,0.0,0.34218618273735,1.0,50.8454,2.0989,149.169662475586,10.264087677002
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,-0.22370083630085,0.0660490021109581,3.71399998664856,0.036044355481863,0.0553007423877716,0.0,0.0,13.4673862457275,-0.0339591838419437,0.0,0.00485041877254844,8.69213008880615,64.9969177246094,241.995147705078,160.22200012207,0.0,0.0,0.357327431440353,0.0,0.287759810686111,0.0,55.232,3.2728,129.655258178711,15.0693387985229
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,-0.196245178580284,0.440497696399689,2.09400010108948,0.13570274412632,0.0292397048324347,0.0,0.0,2.02717113494873,-0.0119639169424772,0.0,-0.00245509226806462,4.37817478179932,58.561164855957,47.5525207519531,115.93699836731,0.0,0.0,0.545365214347839,0.0,0.578054189682007,0.0,24.085,1.7913,159.640029907227,3.16549682617188
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,-0.152797445654869,2.98598408699036,3.41400003433228,0.161033242940903,0.0,0.0,0.0,1.79048943519592,0.0,0.0,0.0,4.24264049530029,9.84742736816406,241.743225097656,72.0659980773926,0.0,0.0,0.395489364862442,0.0,0.16666667163372,0.0,27.702,2.3406,32.1719703674316,4.15405702590942
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,-0.436813324689865,0.0145926401019096,0.284000009298325,0.129650875926018,0.0985156670212746,0.0,1.0,1.65936064720154,-0.0160895828157663,0.0,-0.0282708369195461,2.65432047843933,38.094841003418,119.940933227539,50.0399990081787,0.0,0.0,0.444437712430954,0.0,0.836042761802673,1.0,15.904,0.91998,111.246971130371,2.69310283660889
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-0.357007056474686,0.527802228927612,0.824000000953674,3.10620862364885e-09,0.174045920372009,2.94168281555176,7.0,2.93688654899597,-0.0772964432835579,2.0,-0.0458218418061733,4.76037120819092,57.1922721862793,-21.5868396759033,125.513997077942,0.0,2.0,0.177671164274216,0.0,0.46602588891983,1.0,30.9118,1.4406,174.586715698242,4.59450578689575
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,-0.274719625711441,2.97493505477905,2.15199995040894,0.0924795866012573,0.196656435728073,8.1523790359497,9.0,7.6189489364624,-0.136885419487953,2.0,0.0705021992325783,9.07907676696777,63.3928298950195,216.636703491211,174.13799571991,1.0,1.0,0.411449581384659,0.0,0.296509265899658,2.0,58.4305,2.477,131.931213378906,11.1827583312988
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.378271877765656,0.963931262493134,1.32000005245209,0.235135793685913,0.168171614408493,0.0,0.0,2.23458290100098,-0.0867317318916321,0.0,-0.0128095149993896,4.90824842453003,8.00376510620117,229.634002685547,76.0539979934692,0.0,0.0,0.543778598308563,0.0,0.77616161108017,1.0,26.762,1.4313,28.017599105835,4.54572582244873
-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-,-0.360438227653503,1.82276999950409,2.50799989700317,0.000888060894794762,0.122532144188881,9.12838077545166,15.0,13.3754463195801,-0.0151886167004704,3.0,-0.0406317636370659,8.03779315948486,85.9156112670898,96.8548889160156,188.144995689392,,0.0,0.512047529220581,0.0,0.348272353410721,2.0,58.7248,3.8076,184.458526611328,15.4024648666382
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-0.211416080594063,4.09536170959473,1.47800004482269,0.129453256726265,0.0975742936134338,2.0,2.0,1.79044222831726,-0.048042967915535,0.0,0.0221733059734106,4.88910722732544,48.9646186828613,-23.8192291259766,118.949996948242,0.0,1.0,0.335933178663254,0.0,0.359045296907425,0.0,30.58,2.0202,162.536315917969,3.93527722358704
-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,-0.355016529560089,3.85768890380859,2.00699996948242,0.0659383535385132,0.866661727428436,3.79021191596985,4.0,11.3509302139282,-0.566419005393982,0.0,0.359758257865906,13.9392910003662,76.5931091308594,378.882202148438,311.21199798584,0.0,2.0,0.357708334922791,0.0,0.166259571909904,6.0,77.791,2.7724,122.692733764648,17.8810977935791
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,-0.143577560782433,0.722500026226044,4.76599979400635,0.333327800035477,0.0,13.856406211853,0.0,1.74762380123138,0.0,0.0,0.0,6.55204153060913,3.9360523223877,297.276062011719,120.109996795654,0.0,0.0,0.482677340507507,0.0,0.106487363576889,0.0,41.662,2.8326,12.2335252761841,5.24281787872314
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,-0.436738908290863,1.02616894245148,1.36600005626678,0.126800000667572,0.196927860379219,0.0,2.0,5.40285921096802,-0.032428715378046,0.0,-0.0564901493489742,6.1370677947998,48.6574440002441,167.390731811523,124.101997375488,0.0,0.0,0.468714028596878,0.0,0.370631188154221,2.0,38.928,2.37416,119.645202636719,7.41296100616455
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-0.293960005044937,2.86049580574036,1.76499998569489,0.059146910905838,0.177293866872787,6.83080291748047,8.0,4.77367258071899,-0.0383771881461143,3.0,-0.0222157519310713,7.40808582305908,103.404762268066,-55.1141548156738,182.992995262146,0.0,0.0,0.22922171652317,0.0,0.451696962118149,1.0,46.4665,3.196,241.577194213867,6.88205337524414
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,-0.385159432888031,0.553238451480865,1.57599997520447,0.0327118970453739,0.121041655540466,1.65096366405487,1.0,21.3908653259277,-0.0234891343861818,0.0,-0.035192534327507,5.02956867218018,165.985900878906,96.5781478881836,88.0649976730347,0.0,0.0,0.562366247177124,0.0,0.633243381977081,1.0,30.206,1.7656,264.950439453125,26.3482475280762
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,-0.258825659751892,2.2284517288208,1.89400005340576,0.0550714135169983,0.0349450334906578,8.07939052581787,13.0,8.08699131011963,-0.0157572962343693,2.0,-0.00495727034285665,7.27350282669067,75.5202407836914,105.598617553711,158.138996124268,0.0,0.0,0.441197723150253,0.0,0.323671162128448,1.0,56.1667,3.4302,169.705078125,10.4574794769287
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,-0.359882533550262,4.75022029876709,1.70000004768372,0.0271290224045515,0.0554654262959957,5.11154460906982,7.0,4.02115106582642,-0.0229606665670872,4.0,0.00449051754549146,6.6019139289856,34.6677856445312,209.209167480469,124.097996711731,,0.0,0.272726744413376,0.0,0.535416007041931,0.0,42.3178,2.3174,89.3642959594727,7.88849020004272
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.322622269392014,9.18393039703369,4.16699981689453,0.0478857606649399,0.323851048946381,0.0,4.0,9.69216060638428,-0.247291162610054,0.0,0.179173097014427,12.3679056167603,45.5755271911621,310.204467773438,255.261001586914,0.0,0.0,0.401109039783478,0.0,0.313799649477005,2.0,73.22,4.4208,92.1602249145508,13.6399726867676
-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,-0.391886323690414,0.0472627617418766,2.51300001144409,0.136001110076904,0.0787063166499138,11.3998241424561,6.0,6.45881986618042,-0.021764824166894,1.0,-0.0196638964116573,7.81709241867065,38.8472328186035,240.331619262695,160.130995750427,0.0,0.0,0.457093149423599,0.0,0.430741906166077,1.0,53.6578,2.7051,91.6852493286133,9.04520225524902
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,-0.414708852767944,5.48824310302734,0.866999983787537,0.315891414880753,0.137965649366379,0.0,2.0,2.35636472702026,-0.134289294481277,0.0,0.106705017387867,5.80058479309082,49.2932548522949,94.9723739624023,122.105997085571,1.0,0.0,0.57735800743103,0.0,0.301102817058563,1.0,44.1967,-1.2291,135.034622192383,6.40154218673706
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,-0.419851034879684,0.25482302904129,-0.462000012397766,0.140021905303001,0.158862069249153,0.0,0.0,3.50402116775513,-0.0632346495985985,0.0,-0.0640473663806915,4.0685338973999,27.669153213501,161.81413269043,78.0499982833862,0.0,0.0,0.480889290571213,0.0,0.51308262348175,2.0,26.5532,-1.438,83.92919921875,5.03438329696655
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,-0.178678497672081,3.29277324676514,3.00399994850159,0.0352400131523609,0.00322314188815653,0.0,4.0,6.27623462677002,-0.0013001092011109,0.0,-4.49999570264481e-05,4.30940103530884,18.3759288787842,192.55908203125,72.0659980773926,0.0,0.0,0.442240983247757,4.0,0.217903792858124,0.0,29.628,2.1386,59.1234664916992,7.36723661422729
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,-0.131098002195358,10.5521020889282,3.66599988937378,0.128792196512222,0.0196872893720865,0.0,0.0,7.02763795852661,0.00226076738908887,0.0,-0.0132690677419305,9.11999607086182,34.5773582458496,234.657928466797,160.22200012207,0.0,0.0,0.514784038066864,0.0,0.182692155241966,0.0,54.688,3.9648,85.3153839111328,9.72897052764893
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-0.310205847024918,4.44577217102051,2.5090000629425,0.0501040518283844,0.312301576137543,13.8095893859863,15.0,8.34005832672119,-0.11192474514246,5.0,-0.0392301380634308,10.203085899353,153.462997436523,-40.1805839538574,259.046993255615,0.0,1.0,0.449338644742966,1.0,0.283772706985474,1.0,68.3655,4.5982,287.231719970703,11.5657291412354
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,-0.302477806806564,0.203581437468529,2.52900004386902,0.0620730444788933,0.0165861845016479,7.17834424972534,7.0,9.32266330718994,-0.00550848431885242,2.0,-0.00387956527993083,7.00807189941406,32.3315467834473,243.977066040039,134.116996765137,,0.0,0.401389271020889,0.0,0.402765035629272,1.0,49.4664,2.6114,80.0237274169922,11.2567272186279
-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,-0.316265761852264,3.63855624198914,2.86299991607666,0.11785963177681,0.562454223632812,10.5222234725952,6.0,7.03883028030396,-0.290809392929077,1.0,0.122864536941051,10.7184152603149,105.239738464355,163.475616455078,232.149993896484,,2.0,0.366777539253235,0.0,0.19729195535183,4.0,66.902,1.9715,192.133529663086,11.2271699905396
-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,-0.316609382629395,2.94053912162781,3.34800004959106,0.0383068658411503,0.536570012569427,5.6851863861084,3.0,14.0192394256592,-0.333994030952454,0.0,0.121945731341839,11.7040605545044,120.670440673828,360.710876464844,232.149993896484,0.0,2.0,0.389172554016113,0.0,0.204083532094955,4.0,70.202,3.2334,171.484741210938,19.6825199127197
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,-0.385107696056366,2.53669333457947,1.7960000038147,0.150151625275612,0.127675086259842,3.30192732810974,2.0,4.28570175170898,-0.0230213887989521,0.0,-0.0375570096075535,6.3998122215271,25.5838108062744,215.50439453125,112.086997032166,0.0,0.0,0.503581702709198,1.0,0.510160505771637,1.0,39.346,2.3218,71.4017486572266,7.03870391845703
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,-0.196194723248482,0.23843689262867,4.36999988555908,0.0515090674161911,0.0292395427823067,0.0,0.0,7.96894454956055,-0.011964843608439,0.0,-0.0024591232649982,7.20660161972046,33.4819869995117,203.812133789062,163.980997085571,0.0,0.0,0.608630418777466,0.0,0.310888767242432,0.0,42.553,3.3517,88.1052474975586,9.24954032897949
-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,-0.360442668199539,1.5815577507019,5.78499984741211,0.0531878545880318,0.0561558976769447,7.14251279830933,7.0,18.7195739746094,-0.0182656440883875,2.0,-0.0116285877302289,10.4134693145752,202.513656616211,115.875709533691,196.163994789124,0.0,0.0,0.390573114156723,0.0,0.343831390142441,0.0,69.8038,4.6853,290.555755615234,22.254976272583
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.383398681879044,0.103555239737034,0.61599999666214,0.0217084884643555,0.193338453769684,5.02304172515869,10.0,6.40905666351318,-0.0884026512503624,2.0,-0.0306450296193361,6.15104198455811,48.6448249816895,111.652755737305,142.09299659729,,1.0,0.32050621509552,0.0,0.321144431829453,2.0,43.5046,2.0001,130.521530151367,8.59343338012695
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,-0.389415293931961,0.172474086284637,1.66400003433228,0.200506344437599,0.132057368755341,1.41421353816986,1.0,1.88635194301605,-0.0442985966801643,0.0,-0.0193438325077295,4.27005577087402,22.9461708068848,134.620483398438,76.0539979934692,0.0,1.0,0.515903174877167,1.0,0.64710658788681,1.0,25.519,1.2314,78.6202239990234,4.02596950531006
-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-,-0.316517621278763,0.403479039669037,2.51799988746643,0.0406766049563885,0.496383905410767,13.060170173645,15.0,18.3544864654541,-0.367459028959274,3.0,0.152542471885681,11.9560508728027,115.354423522949,295.347381591797,266.190993309021,1.0,1.0,0.417491257190704,4.0,0.199881196022034,2.0,78.9502,2.9351,177.418182373047,22.1139850616455
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,-0.377006977796555,0.296916007995605,1.25800001621246,0.0155079327523708,0.506510674953461,7.06555128097534,11.0,5.21732902526855,-0.212684229016304,4.0,0.010284423828125,7.4040093421936,52.1412086486816,159.052749633789,172.094995498657,,1.0,0.173913151025772,1.0,0.265454649925232,1.0,46.5983,1.2219,126.524864196777,9.02014827728271
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,-0.411726087331772,0.89113599061966,1.13800001144409,1.06598294635774e-08,0.224244058132172,2.94168281555176,10.0,3.53361797332764,-0.0574286133050919,2.0,-0.105574205517769,16.6130867004395,57.255012512207,3.37054443359375,136.065997123718,0.0,2.0,0.27428525686264,0.0,0.394323974847794,1.0,34.7238,1.2186,168.356109619141,5.4249792098999
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,-0.34079173207283,0.680955052375793,1.65600001811981,0.0647741556167603,0.163337916135788,10.4424104690552,8.0,11.8535442352295,-0.084105484187603,3.0,-0.00287097902037203,8.3888578414917,81.4700317382812,150.556091308594,186.148995399475,,0.0,0.256723523139954,0.0,0.30671900510788,1.0,61.6284,2.8478,167.669799804688,14.3385515213013
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,-0.316010445356369,6.75272178649902,4.80000019073486,0.043932992964983,0.0639917030930519,0.0,0.0,17.2466583251953,-0.0352888740599155,0.0,-7.01408644090407e-05,9.5710678100586,35.1491165161133,478.494720458984,158.138996124268,0.0,0.0,0.52427875995636,0.0,0.368350714445114,1.0,62.0774,2.7104,58.9383087158203,20.4667892456055
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.32416495680809,2.21414399147034,2.26799988746643,0.168752834200859,0.290997445583344,0.333333343267441,6.0,5.85041332244873,-0.213393092155457,0.0,0.0626395270228386,8.55198383331299,48.8249359130859,163.022735595703,176.15599822998,0.0,1.0,0.597961962223053,1.0,0.286701619625092,2.0,53.1588,1.6742,120.71720123291,9.51439571380615
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,-0.385161161422729,1.74187207221985,2.71399998664856,0.0610587000846863,0.121041655540466,1.91925978660583,1.0,8.79023838043213,-0.0234891343861818,0.0,-0.0351925380527973,6.44378232955933,33.1006469726562,276.517761230469,112.086997032166,0.0,0.0,0.361443102359772,0.0,0.516848385334015,1.0,39.44,2.5458,76.915771484375,10.3110380172729
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.402844548225403,0.499707609415054,0.526000022888184,0.145684495568275,0.168022021651268,0.0,0.0,1.6608407497406,-0.0895852074027061,0.0,0.00557419145479798,3.23667550086975,13.8613796234131,182.6142578125,64.0429983139038,0.0,0.0,0.615275859832764,0.0,0.874144494533539,1.0,20.053,0.7968,49.2934608459473,3.3127429485321
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,-0.166104257106781,0.0317552387714386,4.42999982833862,0.0748876109719276,0.0531855337321758,0.0,0.0,5.76131582260132,-0.029333308339119,0.0,0.00139558664523065,10.1063442230225,36.1917877197266,291.232574462891,184.243999481201,0.0,0.0,0.482394248247147,0.0,0.244894787669182,0.0,64.466,4.053,80.1523666381836,11.0373706817627
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,-0.436738014221191,0.190969005227089,0.228000000119209,0.0664753913879395,0.197031334042549,0.0,2.0,4.7239203453064,-0.0318293534219265,0.0,-0.0521659031510353,4.72285413742065,44.6637115478516,113.835678100586,100.079998016357,0.0,0.0,0.499982208013535,0.0,0.436140477657318,2.0,29.694,1.59396,123.665260314941,5.90358018875122
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,-0.268017917871475,4.56164169311523,1.71099996566772,0.203009754419327,0.226065590977669,0.0,0.0,1.92081439495087,-0.172798112034798,0.0,0.0812896341085434,8.62393379211426,82.3107299804688,-85.4212799072266,303.758996963501,0.0,0.0,0.54167377948761,0.0,0.304477363824844,2.0,41.6877,2.6972,225.344085693359,4.16093397140503
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,-0.361396819353104,0.400562405586243,1.5789999961853,0.0711334422230721,0.227745860815048,12.3619976043701,15.0,9.78445529937744,-0.081594318151474,4.0,-0.0167389214038849,7.92147779464722,104.313491821289,98.9151306152344,192.128994941711,0.0,0.0,0.474866569042206,0.0,0.285271525382996,0.0,56.2876,2.8901,204.984634399414,12.065936088562
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,-0.385824024677277,0.204575285315514,0.989000022411346,1.7478924974057e-07,0.196223646402359,5.67623996734619,9.0,3.35917139053345,-0.0632289424538612,2.0,-0.00166911992710084,4.74221324920654,43.2385864257812,51.7171516418457,116.074996948242,,1.0,0.160437285900116,1.0,0.419312238693237,1.0,33.4943,1.2047,134.673080444336,5.49133348464966
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-0.385817587375641,0.819024980068207,1.53100001811981,3.73899382566378e-08,0.211717575788498,7.48569059371948,9.0,3.32756996154785,-0.0657668933272362,3.0,0.00831478927284479,6.62882375717163,67.758186340332,-23.4409122467041,195.978996276855,,1.0,0.144943758845329,1.0,0.421178668737411,1.0,41.1943,1.9672,190.016235351562,5.90590333938599
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,-0.377409696578979,2.38177490234375,2.40899991989136,0.117000058293343,0.0844341218471527,1.5,2.0,4.95064163208008,-0.0301464945077896,0.0,-0.0126842586323619,7.01612758636475,48.5762825012207,192.758270263672,124.097996711731,0.0,0.0,0.465959012508392,0.0,0.458809375762939,1.0,43.5288,1.8068,114.937301635742,7.71058702468872
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,-0.360418170690536,1.65559685230255,1.33800005912781,0.0165020003914833,0.0563906729221344,5.65685415267944,7.0,4.18087196350098,-0.0184875503182411,2.0,-0.0115306871011853,4.75661468505859,41.2106513977051,136.17268371582,100.0759973526,,0.0,0.12500037252903,0.0,0.574418127536774,0.0,32.8438,1.7006,113.483985900879,5.94295644760132
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,-0.380506157875061,2.13685917854309,1.45500004291534,0.0154944220557809,0.138233870267868,5.67623996734619,8.0,3.3443751335144,-0.0584898926317692,2.0,-0.0137306666001678,5.29499959945679,33.5717315673828,90.2021942138672,112.086997032166,,1.0,0.117650702595711,1.0,0.487374514341354,1.0,36.5665,1.8075,108.95760345459,5.96286916732788
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,-0.315172463655472,2.52079129219055,1.24699997901917,0.010384626686573,0.305643141269684,7.06555128097534,9.0,6.8422679901123,-0.206847339868546,2.0,0.0992873162031174,6.75979089736938,72.6611862182617,28.9819450378418,163.538995742798,,1.0,0.111131846904755,0.0,0.361276686191559,2.0,42.7915,2.1266,183.498031616211,8.5863389968872
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,-0.39753195643425,0.0933302491903305,1.06700003147125,0.093805730342865,0.445106387138367,4.06965494155884,5.0,5.8161678314209,-0.265867084264755,0.0,0.0227506589144468,7.33762884140015,35.9178848266602,196.339050292969,156.095995903015,0.0,2.0,0.454340040683746,0.0,0.335267573595047,3.0,44.747,1.2847,93.6326446533203,8.65776824951172
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,-0.385704457759857,0.349517434835434,2.83400011062622,0.0268864165991545,0.381280779838562,5.85380077362061,10.0,3.90871024131775,-0.168750241398811,3.0,0.113098442554474,6.57686805725098,98.2087860107422,-120.400382995605,203.074994087219,,0.0,0.212948366999626,0.0,0.303528368473053,0.0,41.9308,2.8424,253.730163574219,6.82748365402222
-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,-0.34377533197403,,1.71000003814697,,0.359296292066574,5.55315780639648,10.0,,-0.113232351839542,2.0,0.0085165724158287,4.66486310958862,,,132.073996543884,,1.0,,0.0,,2.0,31.5915,0.1939,,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,-0.394006848335266,1.6643580198288,1.5809999704361,0.178974092006683,0.159825444221497,2.0,0.0,2.16887307167053,-0.0318429954349995,0.0,-0.0662257596850395,6.36669921875,49.205738067627,14.6564540863037,211.839997291565,0.0,0.0,0.297482430934906,0.0,0.587085962295532,1.0,33.5948,1.1371,153.231704711914,3.77889180183411
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-0.139938309788704,8.33938884735107,3.22900009155273,0.240013405680656,0.249357908964157,0.0,0.0,1.48704266548157,-0.0902454033493996,0.0,-0.121731474995613,6.74681758880615,78.1872024536133,-253.377426147461,201.286994934082,0.0,0.0,0.35251522064209,0.0,0.225695297122002,0.0,35.784,3.1603,270.964447021484,3.29022336006165
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,-0.360421270132065,0.905542552471161,1.80200004577637,0.061700027436018,0.056159932166338,6.59753942489624,7.0,5.08175849914551,-0.0182580482214689,2.0,-0.0116461254656315,5.46372127532959,32.0761375427246,145.101211547852,112.086997032166,,0.0,0.332967102527618,0.0,0.53296959400177,0.0,37.4848,1.9546,95.4591522216797,6.99536085128784
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,-0.359797745943069,1.91739404201508,1.87699997425079,1.23288446118863e-08,0.0548681356012821,10.127366065979,11.0,4.57835388183594,-0.0177934989333153,1.0,-0.00858565140515566,5.98866558074951,43.5372314453125,97.2018127441406,136.108996391296,0.0,0.0,0.37578746676445,0.0,0.480864614248276,0.0,45.6128,2.5454,125.229232788086,7.26647043228149
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,-0.435488194227219,0.603729009628296,0.675999999046326,0.102672703564167,0.10608883947134,0.0,2.0,2.57043719291687,-0.0167555343359709,0.0,-0.0390853472054005,2.93877744674683,71.2214202880859,60.8928031921387,62.0509986877441,0.0,1.0,0.328978300094604,1.0,0.594525456428528,1.0,20.427,1.08608,174.097839355469,3.63200044631958
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,-0.256300181150436,4.60102510452271,1.54799997806549,0.0220675487071276,0.358319878578186,6.26120090484619,8.0,4.09429693222046,-0.201477602124214,2.0,0.044655941426754,5.89050817489624,85.2690505981445,-70.202392578125,167.088994979858,,0.0,0.124999716877937,0.0,0.272688388824463,1.0,36.159,2.57708,224.776443481445,6.48187875747681
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.275286048650742,0.301181435585022,2.68199992179871,0.0228026118129492,0.115718580782413,5.85380077362061,12.0,4.81993913650513,0.00488941185176373,3.0,-0.00726375402882695,6.75947093963623,95.8212127685547,-94.501953125,176.086996078491,,0.0,0.219108134508133,0.0,0.194819450378418,0.0,48.823,2.8578,243.78173828125,7.38748788833618
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,-0.344701200723648,2.49292516708374,1.50800001621246,0.0154925649985671,0.113161109387875,6.4474196434021,9.0,4.75000381469727,-0.0592368766665459,2.0,0.0120586138218641,6.72057580947876,99.2032089233398,2.31099319458008,193.986996650696,,1.0,0.3189297914505,0.0,0.381090223789215,2.0,43.5995,2.3325,222.137176513672,6.79799604415894
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,-0.318470239639282,0.116758890450001,0.975000023841858,0.0355623625218868,0.369688898324966,6.83080291748047,12.0,6.14625215530396,-0.185617685317993,3.0,0.13026137650013,7.94615077972412,92.8127822875977,-66.3079452514648,209.543994903564,,1.0,0.217460572719574,0.0,0.301402568817139,2.0,51.6135,2.558,232.635284423828,8.82869625091553
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,-0.330937415361404,3.8282835483551,-1.12999999523163,0.107720196247101,0.251008808612823,0.0,0.0,6.12665367126465,-0.135843008756638,0.0,-0.06846883893013,9.12019538879395,26.3527660369873,345.455352783203,176.137996673584,2.0,0.0,0.482204675674438,0.0,0.248686894774437,4.0,59.378,-1.8278,57.2853698730469,10.4101858139038
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,-0.31689265370369,0.000282240012893453,1.49399995803833,0.0532478205859661,0.536981642246246,4.55118703842163,3.0,8.90629959106445,-0.333402872085571,0.0,0.119543395936489,8.87563419342041,46.317440032959,258.855346679688,184.105995178223,0.0,2.0,0.412973940372467,0.0,0.237101957201958,4.0,51.734,1.673,100.654243469238,12.5063333511353
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,-0.358385443687439,2.48913717269897,1.88900005817413,3.49796880350084e-09,0.114974081516266,5.85380077362061,7.0,3.04645872116089,-0.022205026820302,3.0,-0.0325732119381428,5.94705104827881,84.993782043457,-73.0236587524414,158.970995903015,,0.0,0.250828146934509,0.0,0.520342409610748,0.0,38.1268,2.699,225.210433959961,5.10371828079224
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,-0.392198830842972,0.0862596929073334,1.22500002384186,0.276603490114212,0.0752639174461365,8.2033634185791,0.0,1.6955953836441,-0.0240267813205719,0.0,-0.011879407800734,5.00769138336182,14.5309686660767,219.880722045898,100.0759973526,0.0,0.0,0.478301107883453,0.0,0.640988647937775,1.0,31.4548,1.1673,46.455680847168,4.36823844909668
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,-0.394438356161118,0.102080248296261,1.12000000476837,0.160140424966812,0.182133629918098,1.63299322128296,0.0,3.24346399307251,-0.0790947452187538,0.0,-0.0810563489794731,7.4633412361145,19.7261276245117,247.181304931641,126.093997001648,1.0,0.0,0.507152736186981,0.0,0.443527340888977,2.0,45.3215,-0.3196,55.173583984375,6.87061834335327
-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,-0.247328251600266,7.24740219116211,2.77099990844727,6.44322381049278e-06,0.0749742612242699,17.0738658905029,18.0,11.7807893753052,-0.0335966683924198,4.0,-0.00958143826574087,9.95276737213135,118.503242492676,118.316368103027,218.193994522095,0.0,0.0,0.373098403215408,0.0,0.258456826210022,1.0,75.109,4.4156,215.628051757812,15.562066078186
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.298808127641678,4.54286575317383,2.21600008010864,0.0903048515319824,0.444515347480774,0.0,4.0,10.0029411315918,-0.403440684080124,0.0,0.353955000638962,10.8809242248535,95.5812225341797,249.211944580078,239.192999839783,0.0,0.0,0.379626244306564,0.0,0.251584976911545,3.0,66.3155,3.6538,165.01237487793,14.8002519607544
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,-0.360699981451035,0.0310112107545137,0.972000002861023,0.178281828761101,0.0269859880208969,0.0,0.0,2.36688089370728,-0.0086546540260315,0.0,-0.00449029682204127,4.73205089569092,18.2228584289551,200.649795532227,74.0619983673096,0.0,0.0,0.51399153470993,0.0,0.61592823266983,1.0,29.3221,0.2728,57.6693649291992,4.61611652374268
-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,-0.312769204378128,0.0384944416582584,3.64599990844727,0.0395067445933819,0.545336365699768,11.9466505050659,12.0,9.10868453979492,-0.363818198442459,2.0,0.193818584084511,12.1850347518921,105.621543884277,314.864990234375,256.171993255615,0.0,2.0,0.349802434444427,0.0,0.18797579407692,4.0,76.823,3.6004,164.197357177734,17.9251384735107
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-0.209916934370995,3.17089247703552,3.44199991226196,0.133846282958984,0.00105927919503301,4.74510288238525,6.0,4.4755916595459,-0.000127162595163099,1.0,-0.000321628234814852,5.96410179138184,26.9688472747803,190.814743041992,108.098997116089,,0.0,0.292833477258682,0.0,0.127306953072548,0.0,40.531,2.81,77.8354110717773,6.8174614906311
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.356198877096176,7.20278263092041,3.61999988555908,6.39188302287153e-09,0.226349651813507,0.0,7.0,3.22788405418396,-0.00179769203532487,6.0,-0.111216224730015,9.11668109893799,164.783798217773,-249.960144042969,265.329993247986,,0.0,0.222215250134468,0.0,0.362385421991348,0.0,53.1568,4.6592,356.253387451172,5.86913633346558
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,-0.345290243625641,0.486227303743362,1.69799995422363,,0.140168607234955,0.0,0.0,,-0.0810559466481209,0.0,0.0127998143434525,6.92717218399048,,,109.5149974823,1.0,0.0,,0.0,,1.0,35.1487,-0.2402,,
-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,-0.319447696208954,0.000585640023928136,1.79900002479553,0.0263972859829664,0.62351667881012,8.09800910949707,15.0,11.6409120559692,-0.378775507211685,3.0,0.235454678535461,9.12875461578369,96.5128860473633,40.8650093078613,230.110994338989,0.0,2.0,0.268026769161224,0.0,0.208062425255775,4.0,57.943,1.6912,209.694671630859,14.1150274276733
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-0.357260197401047,0.698060274124146,1.0,4.69804861680245e-09,0.161398991942406,2.94168281555176,7.0,2.98557257652283,-0.0698763430118561,2.0,-0.0459087863564491,5.59043884277344,60.8770523071289,-32.0910339355469,169.964997291565,0.0,2.0,0.236909866333008,0.0,0.482346028089523,1.0,33.6018,1.5497,182.673522949219,4.68268489837646
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,-0.389461845159531,0.155472487211227,1.15600001811981,0.10430870950222,0.132066667079926,0.0,1.0,2.81936717033386,-0.0442660227417946,0.0,-0.0192874670028687,3.3998122215271,24.0693321228027,137.916213989258,64.0429983139038,0.0,1.0,0.422793745994568,1.0,0.72569751739502,1.0,20.972,0.9854,80.5142974853516,3.92258071899414
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,-0.26657110452652,5.18973970413208,1.77900004386902,0.0571489073336124,0.104978561401367,6.4474196434021,7.0,5.0894832611084,-0.0729134604334831,3.0,0.0307510402053595,8.00967979431152,81.7023849487305,-68.6782913208008,197.670999526978,,0.0,0.178547218441963,0.0,0.360843002796173,1.0,51.882,3.2384,220.014312744141,7.26933813095093
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,-0.302669763565063,0.0277555603533983,0.372000008821487,0.0436718203127384,0.137390077114105,8.42163562774658,9.0,6.95731592178345,-0.0364430397748947,2.0,-0.0264582820236683,6.50210618972778,57.9291038513184,111.437606811523,227.884994506836,0.0,0.0,0.302098780870438,0.0,0.359585016965866,2.0,50.8944,3.8824,144.595520019531,8.99889659881592
-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,-0.412000238895416,,,,0.315698623657227,10.5838384628296,17.0,,0.013379342854023,3.0,-0.0538613796234131,8.91417217254639,,,228.11899471283,0.0,0.0,,0.0,,2.0,61.7245,3.8464,,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,-0.324847966432571,2.4922935962677,2.31200003623962,0.28286799788475,0.0250725504010916,10.3923044204712,0.0,2.46359419822693,-0.00619121035560966,0.0,-0.00590305589139462,7.05204153060913,7.72994804382324,301.879364013672,134.116996765137,0.0,0.0,0.485332131385803,0.0,0.477567970752716,1.0,45.9251,1.1971,22.3088417053223,5.77592945098877
-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,-0.350781917572021,1.89695525169373,6.11299991607666,0.126202151179314,0.194334834814072,16.7050762176514,4.0,10.3608798980713,-0.09685567766428,0.0,0.0181352011859417,14.4848537445068,77.6750793457031,331.275909423828,272.217992782593,0.0,1.0,0.417324542999268,2.0,0.237873703241348,2.0,87.5935,3.8715,130.948471069336,14.5366954803467
-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,-0.369098007678986,5.93068599700928,2.07500004768372,0.168931022286415,0.091385506093502,9.06131935119629,6.0,6.23656797409058,-0.0436969622969627,2.0,-0.00435632048174739,8.79806613922119,118.91333770752,112.817932128906,196.163994789124,0.0,0.0,0.503746807575226,0.0,0.324983388185501,1.0,64.7158,2.5557,217.258666992188,10.4028730392456
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,-0.344673603773117,1.54306089878082,0.824000000953674,7.33949567788272e-10,0.159899801015854,3.30192732810974,7.0,2.76269936561584,-0.115299142897129,2.0,0.0677288994193077,4.76037120819092,50.5887031555176,-23.9428062438965,125.513997077942,0.0,2.0,0.373638838529587,0.0,0.463390409946442,1.0,30.9118,1.4406,165.140274047852,4.69525098800659
-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,-0.309417396783829,4.06869220733643,3.07500004768372,0.0693357884883881,0.543546617031097,3.08086538314819,11.0,10.1057891845703,-0.45906063914299,3.0,0.413914769887924,13.7544717788696,46.8647651672363,452.484771728516,283.183997154236,0.0,2.0,0.302345842123032,0.0,0.201694160699844,4.0,79.249,4.2353,77.217414855957,16.0212383270264
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,-0.208589196205139,5.27253437042236,2.8659999370575,0.0253069698810577,0.00292761926539242,5.65685415267944,6.0,5.1854944229126,-0.00091627036454156,2.0,-0.00011880823149113,5.30940103530884,27.3358631134033,159.654205322266,96.0879974365234,,0.0,0.222221672534943,0.0,0.141303911805153,0.0,35.916,2.3034,83.6219635009766,6.8885555267334
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,-0.325649857521057,0.448096364736557,-0.426999986171722,2.36307158729687e-07,0.219635352492332,3.49413561820984,8.0,3.33555507659912,-0.0921366959810257,1.0,0.000681488832924515,4.24221324920654,31.3026733398438,103.033027648926,102.071997642517,0.0,3.0,0.186832025647163,1.0,0.455542147159576,2.0,29.6245,0.8941,101.971237182617,4.9409761428833
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,-0.361126929521561,4.56976127624512,2.95099997520447,0.047246415168047,0.0270459596067667,1.91925978660583,0.0,9.96867084503174,-0.008552186191082,0.0,-0.00479573383927345,6.69023466110229,33.1290435791016,306.270202636719,110.094997406006,0.0,0.0,0.3781818151474,0.0,0.471219152212143,1.0,43.2431,1.5872,73.1892929077148,11.5345668792725
-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,-0.350782245397568,4.61562252044678,5.77600002288818,0.105953752994537,0.196543991565704,16.7050762176514,4.0,10.1572313308716,-0.0988880395889282,0.0,0.0151889445260167,14.537260055542,66.0900268554688,305.611297607422,272.217992782593,0.0,1.0,0.401654988527298,1.0,0.240299105644226,2.0,87.6635,4.0156,120.783393859863,14.1037368774414
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,-0.329210251569748,3.18051552772522,3.31299996376038,0.0695978626608849,0.2642782330513,5.1481785774231,3.0,9.61609268188477,-0.152339711785316,0.0,0.0612950883805752,7.84359455108643,33.2962303161621,267.312316894531,152.107995986938,0.0,1.0,0.396129190921783,0.0,0.347093939781189,2.0,47.873,2.6624,78.4788665771484,11.8123092651367
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,-0.146476581692696,10.731520652771,4.70900011062622,0.0783833265304565,0.000915230135433376,6.59753942489624,8.0,10.5957164764404,-6.11804280197248e-05,2.0,-0.000313612486934289,8.09385776519775,108.1416015625,58.575813293457,144.131996154785,,1.0,0.391065865755081,1.0,0.155320033431053,0.0,55.233,3.6271,218.347991943359,13.5189266204834
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,-0.297453075647354,1.65688383579254,1.80999994277954,0.0595931522548199,0.215062648057938,7.48614168167114,9.0,7.10651779174805,-0.0999526754021645,2.0,-0.0127471759915352,8.15642642974854,48.6196899414062,209.654739379883,162.126996040344,,1.0,0.466745883226395,1.0,0.344407230615616,2.0,55.3905,2.3453,112.076553344727,10.1987705230713
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.357216566801071,2.5115909576416,1.88199996948242,2.46335529752173e-09,0.194551303982735,6.60385465621948,9.0,3.9601526260376,-0.0352642126381397,4.0,-0.0500028543174267,8.47704982757568,124.460083007812,-72.954345703125,273.890995979309,,0.0,0.339899778366089,0.0,0.420676082372665,1.0,48.2218,2.78888,268.363922119141,6.20009088516235
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,-0.360407471656799,0.116758890450001,0.975000023841858,0.0141119295731187,0.207648083567619,5.11154460906982,8.0,4.60845375061035,-0.098047435283661,2.0,-0.00579595705494285,5.16486310958862,35.4582290649414,132.932601928711,116.074996948242,,0.0,0.117647081613541,0.0,0.433552473783493,0.0,34.6588,1.4008,104.002250671387,6.6930947303772
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,-0.327504396438599,0.00559504004195333,0.861000001430511,0.149062961339951,0.27726799249649,5.98999404907227,10.0,7.29204893112183,-0.204911693930626,2.0,0.158059909939766,9.06154155731201,60.3683700561523,155.253768920898,212.188997268677,,0.0,0.428032577037811,0.0,0.254357188940048,4.0,56.034,2.5093,139.205291748047,10.6386890411377
-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,-0.300362050533295,3.65039229393005,1.97699999809265,0.145115926861763,0.122577577829361,15.8594980239868,20.0,5.73157930374146,-0.0313583686947823,3.0,-0.0252282340079546,11.2396583557129,103.647369384766,166.065078735352,263.170994758606,0.0,0.0,0.517933666706085,0.0,0.258827358484268,1.0,85.8345,3.326,189.886596679688,13.4059934616089
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,-0.28402578830719,0.00822648964822292,1.33200001716614,0.0705752223730087,0.173901379108429,2.0800838470459,4.0,3.35489511489868,-0.139572754502296,0.0,0.125052362680435,5.99570083618164,48.3703765869141,70.0386047363281,137.528997421265,0.0,0.0,0.272327184677124,0.0,0.283175587654114,3.0,34.1894,0.851,138.988830566406,5.78116989135742
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,-0.143226534128189,13.2059564590454,4.4520001411438,0.159686714410782,0.195325762033463,0.0,4.0,3.41274070739746,-0.0433839522302151,0.0,-0.0667404532432556,8.80336093902588,129.204223632812,-351.534545898438,166.114995956421,,2.0,0.430886268615723,0.0,0.183313235640526,0.0,52.8266,0.4776,356.817901611328,5.41933298110962
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,-0.377120465040207,0.110955610871315,1.35000002384186,0.172586783766747,0.084070049226284,0.0,2.0,3.11533355712891,-0.0306271184235811,0.0,-0.0111814392730594,5.56009769439697,33.9914321899414,175.290832519531,112.086997032166,0.0,0.0,0.492250055074692,0.0,0.507853507995605,1.0,36.8678,1.3148,93.7132720947266,5.69821119308472
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,-0.31364431977272,0.737193942070007,0.559000015258789,0.117921657860279,0.166362881660461,4.74510288238525,6.0,7.17120218276978,-0.101951651275158,1.0,-0.0570257753133774,7.86949872970581,46.5824813842773,251.585021972656,160.134996414185,1.0,0.0,0.471265852451324,0.0,0.332853883504868,2.0,51.7405,1.7869,102.170944213867,9.93009853363037
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,-0.401944428682327,1.05472898483276,0.903999984264374,0.0202056188136339,0.196679979562759,4.58575630187988,13.0,3.89895606040955,0.0265110768377781,3.0,-0.0533232837915421,6.20668458938599,100.255950927734,-105.996612548828,180.074995994568,,0.0,0.117647103965282,0.0,0.364541381597519,0.0,45.7508,2.255,251.954650878906,6.59258079528809
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,-0.300834268331528,1.04407525062561,1.29299998283386,0.0149596687406301,0.0458443500101566,5.85380077362061,7.0,4.80803442001343,-0.010837989859283,3.0,-0.0240701902657747,5.94329452514648,54.8071403503418,48.2521133422852,133.536996841431,,0.0,0.136025071144104,0.0,0.462675213813782,1.0,40.6014,2.2306,153.916152954102,6.66712474822998
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,-0.382195264101028,0.166790559887886,0.293000012636185,1.2605413246547e-07,0.137713983654976,0.0,4.0,1.97144746780396,-0.0556201115250587,0.0,-0.0122001171112061,2.27005553245544,36.150764465332,21.4423179626465,52.0319986343384,0.0,2.0,0.493557006120682,2.0,0.704080760478973,1.0,16.261,0.3713,129.190963745117,2.81182646751404
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,-0.325787425041199,0.256947606801987,1.72000002861023,2.54132430654863e-08,0.112610802054405,5.65685415267944,10.0,4.05197620391846,-0.0143555505201221,2.0,-0.0114610809832811,5.02032470703125,87.1199417114258,-66.5093383789062,134.069996833801,,0.0,0.164447352290154,0.0,0.492988258600235,0.0,36.9288,1.8236,225.998870849609,5.88280963897705
-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,-0.336726784706116,2.35714602470398,1.87699997425079,0.116818360984325,0.272335708141327,16.5180625915527,9.0,6.79994869232178,-0.0794417187571526,3.0,-0.0433403067290783,9.29710578918457,75.3460006713867,133.790817260742,212.162994384766,0.0,0.0,0.445178061723709,0.0,0.293444722890854,1.0,67.92,3.46,163.508514404297,10.6530847549438
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,-0.390225172042847,1.71845877170563,2.59500002861023,0.250134825706482,0.154349341988564,2.82842707633972,0.0,3.12638115882874,-0.0509550981223583,0.0,-0.0452691540122032,7.81402587890625,10.7236042022705,294.063934326172,136.108996391296,0.0,0.0,0.473588854074478,0.0,0.588961839675903,1.0,45.527,2.7441,30.2452907562256,6.55880355834961
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.302465289831161,0.33108514547348,0.901000022888184,0.00166125281248242,0.0410009883344173,5.65685415267944,7.0,3.38410115242004,-0.0123502882197499,2.0,-0.00201437715440989,5.0206446647644,50.6771697998047,58.7167930603027,121.525997161865,,0.0,0.278970092535019,0.0,0.51353257894516,1.0,35.8644,1.9222,145.177185058594,5.24596357345581
-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,-0.328851848840714,4.12496089935303,5.40000009536743,,0.323518097400665,0.00104044668842107,6.0,,-0.224597156047821,2.0,0.0631789118051529,15.0751514434814,,,122.105997085571,0.0,0.0,,0.0,,6.0,44.6301,0.8595,,
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,-0.406575053930283,0.311922252178192,1.79100000858307,0.0699660032987595,0.094791166484356,2.55577230453491,2.0,6.28550481796265,-0.0441078767180443,0.0,-0.00416907155886292,5.2232346534729,31.8217182159424,157.87646484375,100.0759973526,0.0,0.0,0.34233957529068,0.0,0.500778317451477,1.0,34.3648,1.1707,92.6999816894531,7.74274730682373
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,-0.324785083532333,0.117580406367779,0.140000000596046,0.021397789940238,0.0781575813889503,2.14913988113403,6.0,3.6092574596405,-0.0330635271966457,1.0,-0.0143486289307475,4.25661468505859,34.5476875305176,139.590942382812,86.072998046875,0.0,1.0,0.142857119441032,0.0,0.611802160739899,1.0,28.974,1.39,101.086441040039,5.23146629333496
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,-0.388132452964783,1.34536802768707,1.20299994945526,0.113546118140221,0.0842875465750694,2.38110160827637,2.0,3.69244313240051,-0.0277638174593449,0.0,-0.0198554992675781,4.30058479309082,29.3438129425049,130.924758911133,88.0649976730347,0.0,2.0,0.454219728708267,2.0,0.518762111663818,1.0,31.0178,1.1094,92.7408676147461,5.63729095458984
-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,-0.417630910873413,0.430729687213898,3.21099996566772,0.130550727248192,0.0752622708678246,6.83080291748047,0.0,4.98068428039551,-0.0240425206720829,0.0,-0.0120851658284664,7.87793493270874,16.8118858337402,283.233734130859,136.108996391296,0.0,0.0,0.471636980772018,0.0,0.492011576890945,1.0,47.3498,2.4395,45.035327911377,7.76942539215088
-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,-0.359741449356079,2.30948805809021,1.89600002765656,0.061776552349329,0.190775126218796,11.4499855041504,16.0,11.617317199707,-0.0956459268927574,3.0,0.0347440615296364,8.53779315948486,105.878303527832,107.502647399902,202.147994995117,,1.0,0.269626796245575,0.0,0.260224342346191,2.0,63.3746,3.0285,204.77375793457,14.1450147628784
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,-0.287730872631073,0.218088999390602,0.776000022888184,0.10110692679882,0.203898578882217,11.1108913421631,14.0,7.1575140953064,-0.0811159685254097,2.0,-0.00405489234253764,7.55161428451538,88.1997833251953,110.27417755127,174.13799571991,0.0,2.0,0.358408242464066,0.0,0.31835675239563,2.0,54.1115,2.3126,184.233047485352,9.79305171966553
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,-0.275410950183868,0.354501157999039,3.21700000762939,0.0142223034054041,0.0582411661744118,5.11154460906982,9.0,4.18216180801392,-0.000891415576916188,2.0,-0.0195172075182199,5.57311105728149,49.367000579834,17.7714996337891,130.081996917725,,0.0,0.117650009691715,0.0,0.243740737438202,0.0,40.001,2.4264,152.729766845703,6.49455547332764
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,-0.345280349254608,0.94711822271347,0.330000013113022,0.152270883321762,0.0641189962625504,0.0,0.0,1.61196196079254,-0.0346897058188915,0.0,0.00263020768761635,3.32842707633972,11.8742580413818,175.244064331055,62.0509986877441,0.0,0.0,0.502463698387146,0.0,0.784664988517761,1.0,20.7927,1.0147,44.8260765075684,3.44684481620789
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,-0.334467887878418,0.171810254454613,0.541999995708466,0.00113775057252496,0.141130000352859,7.48569059371948,9.0,3.45445823669434,-0.0284731406718493,3.0,-0.00796394236385822,5.89050817489624,67.1323089599609,-8.41331577301025,147.543996810913,,0.0,0.22853709757328,0.0,0.385465145111084,2.0,40.5794,1.79388,185.326080322266,5.90904712677002
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,-0.310055136680603,0.907065749168396,1.54100000858307,0.182526558637619,0.262800455093384,0.0,3.0,3.77563333511353,-0.147773697972298,0.0,0.0218530427664518,5.8164963722229,19.592794418335,256.063629150391,104.063997268677,0.0,1.0,0.399389356374741,0.0,0.453695327043533,2.0,31.519,1.348,53.8587455749512,6.15599298477173
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,-0.308664560317993,1.87115037441254,1.91700005531311,2.18890350289769e-09,0.116519190371037,13.1604700088501,13.0,7.15367031097412,-0.0506212674081326,0.0,-0.0132126193493605,7.02705049514771,84.878158569336,37.8620262145996,160.130995750427,0.0,0.0,0.500043928623199,0.0,0.432092308998108,0.0,53.72,3.586,196.759307861328,9.34573364257812
-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,-0.294703304767609,2.48629832267761,3.65000009536743,0.102270431816578,0.128190889954567,6.53404712677002,6.0,6.55208301544189,-0.0316778309643269,0.0,-0.0346379764378071,9.68426895141602,31.8594264984131,296.529174804688,172.141995429993,0.0,0.0,0.458740144968033,2.0,0.381623536348343,1.0,60.153,3.6582,72.2415771484375,10.3656454086304
-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,-0.246067151427269,7.67899513244629,3.05100011825562,0.0948303192853928,0.483807504177094,11.8764972686768,23.0,12.0821294784546,-0.506972551345825,3.0,0.454294919967651,12.4644031524658,167.955642700195,138.180450439453,311.167993545532,0.0,0.0,0.418147385120392,0.0,0.145495057106018,1.0,88.8165,5.3315,257.295928955078,17.0355892181396
-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,-0.351244390010834,3.73880887031555,2.02600002288818,0.0859268680214882,0.151726588606834,7.06555128097534,9.0,7.59482097625732,-0.0728432983160019,2.0,-0.000862291955854744,8.29500007629395,49.8477058410645,191.433609008789,162.126996040344,,1.0,0.332989305257797,0.0,0.28043520450592,2.0,53.6599,2.083,117.109107971191,10.1587104797363
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,-0.421722233295441,7.29756212234497,4.2649998664856,0.0270943380892277,0.0834003686904907,0.0,0.0,16.2112331390381,-0.0336307436227798,0.0,-0.00744553282856941,7.8111743927002,19.7359313964844,400.976440429688,136.108996391296,0.0,0.0,0.606004118919373,0.0,0.457969725131989,1.0,49.6958,3.1194,40.8829536437988,17.4667797088623
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,-0.349294304847717,0.726926743984222,1.47699999809265,0.0231077801436186,0.300519555807114,4.58575630187988,8.0,6.35039854049683,-0.169532507658005,3.0,0.0200326517224312,7.04854726791382,22.8311767578125,263.739715576172,140.096996307373,,0.0,0.260799795389175,0.0,0.409353107213974,0.0,44.283,2.0122,59.6158676147461,9.003342628479
-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,-0.375298082828522,1.37639820575714,3.39800000190735,0.0301084704697132,0.436508595943451,8.7603759765625,10.0,14.3691339492798,-0.213224649429321,3.0,-0.0571882985532284,10.5696802139282,56.1132164001465,297.566741943359,216.150994300842,,1.0,0.450429081916809,1.0,0.258870452642441,1.0,68.0185,3.4668,108.886054992676,17.0743446350098
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-0.389718472957611,1.53636026382446,1.33700001239777,0.197003334760666,0.239392504096031,0.0,0.0,1.79926550388336,-0.0809684842824936,0.0,-0.111551217734814,5.05600070953369,63.700366973877,-108.425231933594,146.379996299744,0.0,0.0,0.374451875686646,0.0,0.532485544681549,1.0,27.3758,1.3489,207.619277954102,3.19220280647278
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,-0.269533097743988,,-1.67900002002716,,0.00289858062751591,0.0,3.0,,-0.00120552268344909,0.0,-0.000243767673964612,1.02456390857697,,,42.0209999084473,0.0,0.0,,0.0,,3.0,9.9744,-0.1183,,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,-0.1925930082798,0.0078322496265173,2.57699990272522,0.0101128304377198,0.183328747749329,5.11154460906982,13.0,3.95778846740723,0.00673824455589056,4.0,-0.0202541593462229,7.12933444976807,85.5597152709961,-73.9726257324219,192.085995674133,,0.0,0.100000388920307,0.0,0.379169851541519,0.0,50.4878,2.5634,226.151184082031,7.76379060745239
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,-0.266742676496506,1.03286564350128,1.16299998760223,0.105239950120449,0.0232657622545958,3.04182171821594,3.0,3.19424080848694,0.0058974833227694,0.0,-0.0105061186477542,4.92996120452881,41.2090759277344,153.209564208984,102.071997642517,0.0,0.0,0.315542489290237,0.0,0.455906242132187,0.0,32.3065,1.7807,110.262786865234,5.41206741333008
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,-0.363884657621384,5.83222484588623,3.05999994277954,0.0356621481478214,0.0296331718564034,0.0,0.0,11.6463823318481,-0.0120891109108925,0.0,-0.00252518872730434,6.52709770202637,11.1102228164673,340.042236328125,110.094997406006,0.0,0.0,0.576023936271667,0.0,0.464744687080383,1.0,43.2651,1.5888,28.0465354919434,12.8906993865967
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,-0.210179626941681,3.42176008224487,2.47399997711182,0.0197823010385036,0.00145821506157517,3.04182171821594,6.0,3.4548716545105,-0.000488055811729282,1.0,-0.000225165713345632,4.38675117492676,42.7784843444824,98.4841842651367,84.076997756958,,0.0,0.133333265781403,0.0,0.157267838716507,0.0,31.179,1.995,123.687545776367,5.28803396224976
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.360429912805557,0.103555239737034,0.61599999666214,0.0736264511942863,0.187865033745766,5.77497339248657,10.0,5.66765308380127,-0.0881277248263359,2.0,0.00757989939302206,6.15104198455811,61.5270767211914,113.39518737793,142.09299659729,,1.0,0.352313429117203,0.0,0.337012231349945,2.0,43.5046,2.0001,149.322784423828,8.13478946685791
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-0.177462980151176,3.8239803314209,2.15799999237061,0.257633030414581,0.152642473578453,1.0,0.0,1.32152390480042,-0.0496864542365074,0.0,-0.0685682073235512,4.68613719940186,68.9660720825195,-80.9271621704102,130.380996704102,0.0,0.0,0.42013156414032,0.0,0.371445685625076,0.0,26.214,2.0289,207.026763916016,2.7320556640625
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,-0.312300801277161,1.32641291618347,1.33899998664856,0.127608865499496,0.0671046748757362,4.19535875320435,6.0,5.76022529602051,-0.0422465465962887,1.0,0.00629425328224897,6.30096483230591,32.3802642822266,201.721008300781,122.105997085571,,0.0,0.42192730307579,0.0,0.443287938833237,1.0,44.7464,0.7699,86.4395446777344,8.28506755828857
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,-0.38064780831337,3.08458971977234,3.85800004005432,0.0467494390904903,0.167645782232285,0.0,0.0,9.51650905609131,-0.0912995710968971,0.0,-0.00174603227060288,8.06510257720947,32.6914596557617,386.715545654297,136.108996391296,0.0,0.0,0.339079737663269,0.0,0.484924793243408,1.0,49.869,3.3834,63.6100273132324,13.2687520980835
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,-0.406782597303391,0.614185690879822,0.368000000715256,0.0554964393377304,0.127094745635986,0.0,2.0,4.5550708770752,-0.0700253546237946,0.0,-0.0161777287721634,3.15432047843933,36.9000473022461,125.371925354004,64.0429983139038,0.0,0.0,0.385958522558212,0.0,0.678773164749146,1.0,20.5358,0.00200000000000006,108.057182312012,5.43954563140869
-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,-0.325481712818146,3.01439046859741,2.29200005531311,0.0327593237161636,0.27905410528183,11.1401453018188,14.0,8.0635814666748,-0.258491635322571,1.0,0.199997544288635,8.3441276550293,89.0815811157227,96.791259765625,190.136995315552,0.0,0.0,0.298373013734818,0.0,0.264996498823166,2.0,60.5638,2.7624,188.23176574707,11.5985240936279
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,-0.385163754224777,4.76898241043091,4.4210000038147,0.035547811537981,0.121041655540466,2.12520051002502,1.0,16.5031318664551,-0.0234891343861818,0.0,-0.0351925380527973,8.56510257720947,56.3085403442383,320.961029052734,148.119996070862,0.0,0.0,0.382818311452866,0.0,0.405153214931488,1.0,53.291,3.7161,105.751052856445,17.9989852905273
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-0.199085682630539,3.14033842086792,1.60399997234344,9.23690401943844e-10,0.0253398139029741,3.04182171821594,6.0,2.29557466506958,-0.00822960771620274,1.0,-0.0041178073734045,4.5206446647644,48.354736328125,-11.0503234863281,107.518997192383,,0.0,0.408221423625946,0.0,0.337058454751968,0.0,31.452,2.34,158.277862548828,4.33078670501709
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,-0.40361675620079,0.0933302491903305,0.294999986886978,0.123424910008907,0.095205806195736,1.0,2.0,2.40912747383118,-0.0434895046055317,0.0,-0.0059764520265162,3.10191416740417,66.9962005615234,40.674976348877,64.0429983139038,0.0,0.0,0.273865222930908,0.0,0.633866548538208,1.0,20.5138,0.0003999999999999,173.138381958008,3.82783269882202
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,-0.36041647195816,1.46168100833893,1.31200003623962,3.57433127540219e-09,0.0807017013430595,5.65685415267944,7.0,2.94237446784973,-0.0240483935922384,2.0,-0.00453288946300745,4.89050817489624,56.5095405578613,32.8474273681641,123.517996788025,,0.0,0.380789458751678,0.0,0.580948829650879,0.0,33.1168,2.0456,160.080169677734,4.85946321487427
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,-0.349703848361969,0.401702433824539,1.66600000858307,0.0378278493881226,0.473629713058472,8.44337368011475,10.0,6.72297811508179,-0.19696044921875,3.0,-0.0542182065546513,9.62786388397217,75.3594055175781,97.9639053344727,248.010994911194,,0.0,0.153926014900208,0.0,0.290784299373627,1.0,57.6705,2.2814,171.160522460938,10.2447814941406
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,-0.297225445508957,1.6741771697998,1.12300002574921,0.0194486398249865,0.184647783637047,5.85380077362061,13.0,4.19783067703247,0.0116413980722427,3.0,-0.0213262028992176,5.72950744628906,104.913528442383,-110.400337219238,180.074995994568,,0.0,0.117653027176857,0.0,0.38882240653038,0.0,45.7508,2.255,258.29150390625,6.85172080993652
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,-0.300656735897064,1.72344386577606,2.0550000667572,0.00143366004340351,0.107515439391136,4.29827976226807,7.0,3.50931406021118,-0.0102050108835101,4.0,-0.0552142076194286,7.1337308883667,89.5499877929688,-107.703773498535,192.431995391846,0.0,0.0,0.273210257291794,0.0,0.398700773715973,1.0,45.8844,3.229,240.23323059082,5.71465063095093
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,-0.382153868675232,7.53941774368286,0.787999987602234,0.0386402271687984,0.264785915613174,2.94168281555176,6.0,3.75872683525085,-0.10978601872921,0.0,-0.0798972621560097,5.97716236114502,24.8934917449951,201.551605224609,114.082997322083,0.0,1.0,0.315784066915512,2.0,0.497509658336639,1.0,35.4175,1.2277,72.0281372070312,6.43967342376709
-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,-0.361343890428543,2.54945087432861,1.81099998950958,0.0416062884032726,0.48147913813591,5.46568870544434,13.0,12.1997833251953,-0.354701012372971,2.0,0.282626092433929,12.7901029586792,78.8554916381836,384.804779052734,291.224998474121,,0.0,0.269317507743835,0.0,0.225085705518723,3.0,77.3005,4.6166,124.439727783203,17.1177444458008
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,-0.27795398235321,0.78872162103653,1.12999999523163,0.130318060517311,0.134244427084923,0.0,5.0,3.17185187339783,-0.0848964154720306,0.0,-0.00606157071888447,5.654700756073,29.2072620391846,162.366775512695,116.082998275757,0.0,0.0,0.401046603918076,0.0,0.257808536291122,4.0,31.7114,-0.0989999999999998,86.8889617919922,5.77988529205322
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,-0.306123614311218,0.0144480401650071,1.33299994468689,0.0979383513331413,0.114943027496338,4.24264049530029,3.0,2.57061052322388,-0.0504700802266598,0.0,-0.00440049171447754,6.16263151168823,39.4339904785156,101.592102050781,167.972997665405,0.0,1.0,0.316949635744095,0.0,0.399423480033875,2.0,34.3474,1.2567,117.297645568848,4.84970235824585
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,-0.421720802783966,5.82449960708618,3.69600009918213,0.031895887106657,0.0834003686904907,0.0,0.0,13.4431533813477,-0.0336307436227798,0.0,-0.00744553282856941,7.1040678024292,19.1411933898926,372.274200439453,124.097996711731,0.0,0.0,0.599967300891876,0.0,0.488007932901382,1.0,45.0788,2.7293,41.9586791992188,14.6922426223755
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,-0.344978123903275,0.0730620920658112,0.160999998450279,0.179741442203522,0.217788726091385,1.41421353816986,1.0,3.13449573516846,-0.0859978199005127,0.0,-0.0219308920204639,6.6399188041687,22.9302711486816,206.319915771484,114.082997322083,1.0,0.0,0.515959322452545,0.0,0.444196999073029,2.0,39.6567,-0.644,67.2713165283203,6.1540470123291
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.300464510917664,0.595675230026245,2.73699998855591,0.145975723862648,0.0899687558412552,4.02643537521362,0.0,4.19214057922363,-0.0506680272519588,0.0,-0.00511300191283226,7.97431135177612,7.88475847244263,337.908294677734,134.116996765137,1.0,0.0,0.424853801727295,0.0,0.465961277484894,1.0,51.0517,1.2438,20.7785911560059,7.59481382369995
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,-0.34482878446579,0.764050781726837,1.067999958992,0.0307674221694469,0.145050957798958,6.6689920425415,7.0,4.07902717590332,-0.0684775412082672,2.0,-0.00928083527833223,5.13186311721802,57.5844535827637,109.826072692871,112.086997032166,,0.0,0.235267400741577,0.0,0.604933142662048,0.0,35.641,1.6215,144.433227539062,6.04981565475464
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,-0.339878916740417,0.0938196927309036,1.02199995517731,0.0829310864210129,0.270854920148849,0.81649661064148,3.0,4.90643215179443,-0.165354937314987,0.0,0.0505950078368187,4.73071002960205,18.1640930175781,220.926132202148,92.0529975891113,0.0,1.0,0.355150699615479,0.0,0.46658119559288,2.0,26.924,0.9595,54.9164047241211,6.50705289840698
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,-0.165716707706451,0.534361004829407,2.99799990653992,0.0687346756458282,0.0232434086501598,0.0,0.0,7.58582544326782,-0.0027900175191462,0.0,-0.013208587653935,6.94842290878296,32.0536575317383,202.303375244141,136.200000762939,0.0,0.0,0.471002250909805,0.0,0.229195594787598,0.0,45.498,3.1878,85.7500305175781,9.61358547210693
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.356718212366104,3.78847289085388,2.46600008010864,4.75840367109015e-10,0.150273352861404,5.11154460906982,7.0,3.0636157989502,-0.0175785459578037,4.0,-0.0557856149971485,7.00359439849854,97.1628112792969,-155.870086669922,194.423995018005,,0.0,0.470704406499863,0.0,0.46854367852211,0.0,43.1368,3.3524,262.797515869141,5.35393524169922
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,-0.302894741296768,0.438376396894455,2.40599989891052,0.14048133790493,0.0909432992339134,0.0,0.0,4.21044683456421,-0.0555074475705624,0.0,0.00213920301757753,7.68985414505005,11.1846303939819,324.192535400391,122.105997085571,1.0,0.0,0.451605260372162,0.0,0.480688333511353,1.0,48.5707,1.1013,29.2293128967285,7.82999658584595
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,-0.286823213100433,0.758466839790344,-1.36300003528595,0.112325690686703,0.551406621932983,1.51967132091522,6.0,4.06734895706177,-0.443573385477066,0.0,0.351125091314316,8.51994514465332,38.1072044372559,193.934036254883,184.113996505737,3.0,1.0,0.395396590232849,0.0,0.190361648797989,6.0,51.196,-1.0293,97.8184127807617,8.08834743499756
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,-0.386426478624344,,0.38400000333786,,0.116607010364532,0.0,0.0,,-0.0932856053113937,0.0,0.0349821038544178,5.707106590271,,,62.0509986877441,0.0,0.0,,0.0,,0.0,23.9564,0.3224,,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,-0.304209798574448,2.06554388999939,1.15499997138977,0.0900159105658531,0.0972814038395882,3.96540641784668,6.0,5.80111598968506,-0.0751176849007607,1.0,0.0271169319748878,6.54107189178467,31.479248046875,196.392349243164,122.105997085571,,0.0,0.383809357881546,0.0,0.459243059158325,1.0,45.0907,0.3311,85.6247634887695,8.08767604827881
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,-0.380480885505676,0.00988036021590233,0.940999984741211,0.110434725880623,0.220897287130356,0.0,0.0,2.88498306274414,-0.134950071573257,0.0,0.0118523733690381,5.64029932022095,20.3491363525391,211.193511962891,102.071997642517,0.0,0.0,0.573413848876953,0.0,0.474806219339371,2.0,30.714,1.5998,61.0534400939941,5.63295269012451
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,-0.264992654323578,0.687572658061981,0.151999995112419,0.0279872585088015,0.160034164786339,8.9230842590332,6.0,9.09987831115723,-0.0904961451888084,2.0,-0.00247432687319815,7.92744302749634,56.838005065918,207.392333984375,172.14599609375,0.0,4.0,0.249878987669945,0.0,0.319557011127472,2.0,55.882,2.2618,124.524322509766,11.3522825241089
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,-0.307951807975769,3.17516756057739,1.3289999961853,0.0789168775081635,0.273704469203949,1.3731781244278,5.0,7.32305288314819,-0.19878126680851,0.0,0.113978303968906,5.51516723632812,60.8883399963379,150.109588623047,116.074996948242,0.0,3.0,0.406670600175858,1.0,0.358534932136536,2.0,35.97,1.2917,140.945220947266,9.09317207336426
-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,-0.33116340637207,0.812521934509277,7.94600009918213,0.0819923281669617,0.195466756820679,16.7050762176514,17.0,12.415018081665,-0.114227257668972,3.0,0.0304748676717281,14.2777471542358,98.699104309082,221.785278320312,272.217992782593,0.0,1.0,0.37952521443367,5.0,0.239072218537331,2.0,87.3455,3.5702,173.516220092773,16.0377979278564
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,-0.31366166472435,0.0668222531676292,-0.532999992370605,0.190655276179314,0.165817841887474,0.0,0.0,1.94166576862335,-0.0994803160429,0.0,-0.0603664331138134,4.7756404876709,8.71635246276855,222.966491699219,88.068998336792,1.0,0.0,0.42475625872612,0.0,0.498373985290527,2.0,27.5185,0.2165,30.6603736877441,4.4275803565979
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,-0.41696897149086,0.0669774413108826,0.11599999666214,0.047163650393486,0.0901474505662918,0.0,2.0,2.57651233673096,-0.0430506281554699,0.0,-0.00249569374136627,2.43877744674683,18.0505771636963,93.9592590332031,52.0319986343384,0.0,1.0,0.198908373713493,1.0,0.701161861419678,1.0,17.2828,0.1647,74.3726425170898,3.40002512931824
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,-0.310624957084656,0.101187609136105,-0.400000005960464,2.63335908634588e-09,0.1856579631567,3.04182171821594,8.0,3.23809599876404,-0.0695958957076073,1.0,-0.0700141191482544,4.20382833480835,40.6024055480957,64.8515701293945,100.079998016357,0.0,1.0,0.412200778722763,0.0,0.407264024019241,2.0,28.952,0.95328,127.188850402832,4.86104249954224
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-0.29739835858345,1.03103721141815,1.06299996376038,1.25716148602351e-09,0.137378633022308,3.96540641784668,8.0,3.33025169372559,-0.0562431924045086,1.0,-0.0104927495121956,4.37234973907471,35.0431632995605,86.6900634765625,100.0759973526,,1.0,0.332016736268997,1.0,0.507710754871368,1.0,31.8295,1.4991,112.459060668945,5.2150731086731
-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,-0.364678919315338,0.0901800915598869,1.00399994850159,0.142556339502335,0.38096958398819,1.76976454257965,3.0,5.84403324127197,-0.254723221063614,0.0,0.146929457783699,10.2831439971924,52.771411895752,161.255508422852,248.014995574951,1.0,1.0,0.47087574005127,0.0,0.251945078372955,4.0,57.6008,1.9908,127.050735473633,8.84538745880127
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,-0.385114282369614,0.125174432992935,1.51499998569489,0.154697179794312,0.121032923460007,2.0,1.0,2.99895572662354,-0.0235174670815468,0.0,-0.035226259380579,5.19270515441895,24.5588207244873,163.860931396484,88.0649976730347,0.0,0.0,0.467560648918152,0.0,0.637060701847076,1.0,30.136,1.6215,77.176887512207,5.10172748565674
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,-0.310460329055786,0.269568651914597,0.493000000715256,0.0269439555704594,0.153064250946045,2.14913988113403,7.0,4.80097103118896,-0.118061363697052,1.0,0.080870471894741,5.70382833480835,26.201530456543,177.166885375977,112.090997695923,1.0,2.0,0.199322044849396,0.0,0.40827602148056,2.0,38.564,1.1476,78.437744140625,6.99507427215576
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,-0.30195426940918,1.75244641304016,1.72500002384186,0.118276685476303,0.166648954153061,14.7861557006836,15.0,7.77914237976074,-0.048370897769928,4.0,-0.0148881059139967,9.23829460144043,125.531173706055,43.4466972351074,221.601994514465,0.0,0.0,0.448485136032104,0.0,0.273009747266769,2.0,65.7389,3.1532,239.904281616211,10.8937797546387
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,-0.29402694106102,0.90992522239685,1.24399995803833,0.0250962767750025,0.123175352811813,4.74510288238525,8.0,4.59081888198853,-0.0308603160083294,1.0,-0.0294300224632025,5.29499959945679,39.7515678405762,81.3406829833984,112.086997032166,,0.0,0.134644076228142,0.0,0.50446617603302,1.0,36.4465,1.8892,122.105354309082,6.48552131652832
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-0.170406445860863,0.189747363328934,3.88100004196167,0.0590783320367336,0.0265686046332121,0.0,0.0,6.9630446434021,-0.0147832706570625,0.0,0.000150809966726229,7.46738576889038,30.2783679962158,269.855621337891,128.154998779297,0.0,0.0,0.360378235578537,0.0,0.320008009672165,0.0,47.141,3.3198,72.8591613769531,9.8158016204834
-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,-0.391914576292038,0.889626264572144,2.73399996757507,0.302601933479309,0.0751043036580086,3.96540641784668,0.0,2.22090196609497,-0.0243192762136459,0.0,-0.0110853081569076,7.7232346534729,13.4666376113892,265.400909423828,136.108996391296,0.0,0.0,0.479817301034927,0.0,0.528392553329468,1.0,45.2358,2.1935,39.175464630127,6.04814863204956
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,-0.388801485300064,0.0147136896848679,2.01799988746643,0.105350956320763,0.130912274122238,2.38110160827637,1.0,3.994384765625,-0.045258566737175,0.0,-0.0154181504622102,4.97716236114502,25.2979946136475,176.463287353516,88.0649976730347,0.0,1.0,0.359328746795654,1.0,0.577921748161316,1.0,30.136,1.6215,76.6947860717773,5.77517318725586
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-0.380642294883728,1.39310812950134,2.72000002861023,0.0467189624905586,0.167645782232285,0.0,0.0,10.4873504638672,-0.0912995636463165,0.0,-0.00174596952274442,6.65088891983032,26.9490776062012,338.318298339844,112.086997032166,0.0,0.0,0.39044201374054,0.0,0.560956358909607,1.0,40.635,2.6032,59.045783996582,12.3022937774658
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,-0.367292374372482,0.393881767988205,1.2059999704361,0.0106443203985691,0.252073884010315,5.55315780639648,10.0,3.99453830718994,-0.132884666323662,2.0,0.0142612354829907,6.16486310958862,43.7401580810547,131.245452880859,142.09299659729,,1.0,0.100005097687244,0.0,0.297381103038788,2.0,42.4515,1.5786,118.670204162598,7.56129026412964
-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,-0.394430637359619,1.77369129657745,1.66700005531311,0.109769225120544,0.172242477536201,6.63657808303833,7.0,5.85013771057129,-0.0761149302124977,2.0,-0.0692334845662117,8.3251485824585,54.0536270141602,216.798156738281,162.126996040344,,0.0,0.470076471567154,0.0,0.389753848314285,2.0,56.1518,1.8136,118.902755737305,9.81886386871338
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,-0.146236628293991,4.11805868148804,2.46900010108948,0.256263971328735,0.121291056275368,0.0,0.0,1.33793270587921,-0.0756512582302094,0.0,0.0150057300925255,4.90168046951294,98.4021835327148,-104.365341186523,130.380996704102,0.0,0.0,0.418761253356934,0.0,0.332887500524521,0.0,25.964,2.3765,249.433792114258,2.74476671218872
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,-0.360447317361832,1.43041598796844,1.87100005149841,0.0930336490273476,0.172237411141396,10.1704950332642,14.0,8.9415283203125,-0.0663317292928696,3.0,-0.0176437012851238,7.55161428451538,77.3627014160156,101.055137634277,176.129995346069,0.0,0.0,0.29398912191391,0.0,0.349955379962921,0.0,54.6228,3.1845,173.027938842773,11.1938323974609
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.299189269542694,1.11978721618652,0.9200000166893,0.145873531699181,0.119860500097275,3.04182171821594,2.0,1.81870496273041,-0.0240863692015409,0.0,-0.0319590643048286,4.44378232955933,18.724536895752,221.312744140625,88.0649976730347,0.0,0.0,0.338085889816284,0.0,0.673323392868042,1.0,28.092,1.5196,56.1324653625488,4.19674396514893
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,-0.196193292737007,0.0401200912892818,3.80100011825562,0.0639188066124916,0.0292395427823067,0.0,0.0,6.09177494049072,-0.011964843608439,0.0,-0.0024591232649982,6.49949502944946,50.7427101135254,198.407028198242,151.969997406006,0.0,0.0,0.599932372570038,0.0,0.351452738046646,0.0,37.936,2.9616,117.226570129395,7.3531494140625
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,-0.385158747434616,0.37136834859848,2.08400011062622,0.104123398661613,0.121041633188725,2.82842707633972,1.0,4.6017165184021,-0.0234892535954714,0.0,-0.0351933613419533,5.8998122215271,31.2346954345703,197.997634887695,100.0759973526,0.0,0.0,0.466314733028412,0.0,0.574389457702637,1.0,34.753,2.0116,84.9161376953125,6.58166885375977
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,-0.385157734155655,0.0497736111283302,1.07200002670288,0.120801478624344,0.212510138750076,1.83548891544342,1.0,5.2641339302063,-0.0764127895236015,0.0,-0.0299161802977324,7.89099597930908,38.1511993408203,232.077392578125,138.104996681213,1.0,0.0,0.41000708937645,0.0,0.400769293308258,2.0,48.9607,0.2803,91.7866744995117,8.60768795013428
-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,-0.302492558956146,2.57025027275085,4.80499982833862,0.0402465611696243,0.0165861845016479,7.18781900405884,7.0,20.3174495697021,-0.00550848431885242,2.0,-0.00387956574559212,9.83649921417236,64.3148956298828,362.190673828125,182.160995483398,,0.0,0.448701828718185,0.0,0.313850402832031,1.0,67.9344,4.1718,110.341178894043,22.2458839416504
-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,-0.373908698558807,4.95507621765137,1.69799995422363,,1.19096875190735,0.0,9.0,,-0.702683985233307,4.0,0.162173941731453,31.0321674346924,,,312.242992401123,4.0,2.0,,2.0,,12.0,88.9521,2.3096,,
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,-0.375307023525238,0.23078416287899,1.14999997615814,0.0528576150536537,0.600448369979858,7.30836629867554,11.0,5.74583053588867,-0.300472497940063,4.0,-0.0339058563113213,8.36504364013672,40.2864990234375,237.349014282227,184.105995178223,,1.0,0.402952522039413,1.0,0.257154077291489,1.0,51.4855,1.5249,94.4943389892578,10.1383676528931
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,-0.406791627407074,1.40327715873718,3.67700004577637,0.0290560722351074,0.125168293714523,0.0,2.0,14.8468027114868,-0.0677591934800148,0.0,-0.0168351531028748,7.3969612121582,34.4126739501953,302.901916503906,136.108996391296,0.0,0.0,0.50887668132782,0.0,0.435015439987183,1.0,48.2378,2.3426,75.7363433837891,16.3718414306641
-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,-0.313052445650101,2.35745310783386,1.79200005531311,0.0585124157369137,0.545748293399811,9.16719913482666,12.0,6.51366281509399,-0.363224506378174,2.0,0.191436752676964,9.35660743713379,93.0246963500977,158.719711303711,208.127994537354,0.0,2.0,0.317009389400482,0.0,0.216043516993523,4.0,58.355,2.04,179.607192993164,11.7105026245117
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,-0.239136949181557,3.09619212150574,1.32400000095367,0.0194079130887985,0.0626605227589607,4.29827976226807,6.0,3.48581123352051,-0.022828945890069,2.0,-0.00256338645704091,4.68736553192139,34.0327606201172,75.3545379638672,103.074996948242,,0.0,0.133333057165146,0.0,0.446474432945251,0.0,31.137,2.1341,112.961494445801,5.38498401641846
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,-0.302415043115616,0.891324818134308,1.47800004482269,0.00154575274791569,0.0720637887716293,5.85380077362061,7.0,3.47146391868591,-0.0133148869499564,3.0,-0.0218607503920794,6.07718801498413,66.7281951904297,-48.1838493347168,156.978996276855,,0.0,0.276817113161087,0.0,0.463573008775711,1.0,40.8744,2.5756,195.101150512695,5.49704456329346
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,-0.298838943243027,0.196958437561989,2.28099989891052,0.0242190882563591,0.214866414666176,7.06555128097534,11.0,5.78904867172241,-0.0242531280964613,3.0,-0.050526425242424,7.53790283203125,90.7022552490234,-83.0974349975586,193.544995307922,,0.0,0.173875033855438,0.0,0.377435147762299,1.0,50.2785,2.974,234.743286132812,8.05394172668457
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,-0.320906460285187,0.710817635059357,2.39800000190735,0.000561494089197367,0.13884799182415,5.85380077362061,13.0,4.63372945785522,0.0146657396107912,3.0,-0.0127670802175999,6.33682155609131,93.1558227539062,-71.5015258789062,178.082996368408,0.0,0.0,0.149154305458069,0.0,0.342803776264191,1.0,48.4984,2.1316,234.433547973633,7.13510608673096
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-0.386568427085876,0.42172035574913,0.925999999046326,0.15738470852375,0.392981857061386,0.0,0.0,1.73748636245728,-0.152863025665283,0.0,-0.149634882807732,2.7882137298584,43.0010299682617,-46.2978210449219,97.0149965286255,0.0,0.0,0.431268811225891,0.0,0.433564394712448,1.0,13.1408,0.541,158.661102294922,2.76235890388489
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,-0.415068060159683,0.00383161008358002,0.284000009298325,0.0728259459137917,0.364665746688843,2.37841415405273,5.0,6.73101568222046,-0.197417542338371,0.0,-0.0012507796054706,5.3326244354248,34.7658348083496,154.492156982422,120.062996864319,0.0,2.0,0.414493232965469,1.0,0.358029544353485,3.0,32.8368,0.0963999999999998,98.7620239257812,8.2238655090332
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,-0.363886028528214,7.30620908737183,3.62899994850159,0.040633000433445,0.0296331718564034,0.0,0.0,13.1497745513916,-0.0120891109108925,0.0,-0.00252518872730434,7.23420429229736,24.2202339172363,341.798492431641,122.105997085571,0.0,0.0,0.423717588186264,0.0,0.432430922985077,1.0,47.8821,1.9789,53.8764495849609,14.6149778366089
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,-0.297212839126587,0.318547368049622,1.00999999046326,0.00795209500938654,0.530645072460175,2.62074136734009,8.0,3.58163714408875,-0.0486977845430374,6.0,-0.115525901317596,5.87542104721069,110.103492736816,-114.34162902832,195.065993309021,0.0,1.0,0.157330974936485,1.0,0.228176265954971,1.0,31.6195,2.1946,264.951385498047,5.75849390029907
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,-0.38946196436882,0.941482067108154,2.29399991035461,0.0661201551556587,0.132066652178764,0.0,1.0,5.59165668487549,-0.0442661456763744,0.0,-0.0192883871495724,4.81402587890625,31.7909164428711,234.709503173828,88.0649976730347,0.0,1.0,0.532184302806854,1.0,0.577871263027191,1.0,30.206,1.7656,80.3855361938477,6.80162477493286
-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,-0.357960015535355,1.71767234802246,2.06800007820129,0.105151511728764,0.422109037637711,6.85405731201172,11.0,7.03343343734741,-0.309886932373047,3.0,0.124199606478214,9.65008163452148,74.7030487060547,208.878265380859,206.135994911194,0.0,0.0,0.47755691409111,0.0,0.240300014615059,2.0,61.4688,2.3227,147.976348876953,11.7643938064575
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.331851780414581,0.0158508103340864,0.680999994277954,0.0623694397509098,0.0238622296601534,1.0,3.0,3.06137943267822,0.00603731954470277,0.0,-0.0113967172801495,4.10153388977051,28.1599578857422,163.741668701172,78.0499982833862,0.0,0.0,0.399999469518661,0.0,0.520833790302277,0.0,25.1865,1.2465,84.5862426757812,5.02223443984985
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,-0.377485126256943,0.164998441934586,1.2960000038147,0.0182281564921141,0.300861477851868,5.65685415267944,8.0,6.94433689117432,-0.169206961989403,2.0,0.0110401967540383,6.1258978843689,38.9730567932129,187.386322021484,128.085996627808,,0.0,0.199999779462814,0.0,0.428198307752609,0.0,39.546,1.7038,100.398559570312,8.80247688293457
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,-0.390170723199844,0.033306248486042,0.333999991416931,0.114818245172501,0.133489936590195,0.0,1.0,1.21992969512939,-0.0432371459901333,0.0,-0.0235078223049641,1.98559856414795,12.855263710022,70.6011276245117,40.0209989547729,0.0,1.0,0.28571417927742,1.0,0.971684873104095,1.0,11.738,0.2052,64.4421310424805,1.95176196098328
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,-0.287613570690155,0.235807359218597,1.09200000762939,0.0582027547061443,0.0510554276406765,7.38313722610474,7.0,4.24179935455322,-0.0239434111863375,2.0,-0.00264249811880291,6.09385824203491,32.6674766540527,170.499496459961,122.105997085571,0.0,0.0,0.241924837231636,0.0,0.481080412864685,1.0,43.0357,2.4763,92.0993576049805,6.83814668655396
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,-0.382597327232361,0.606062233448029,-0.755999982357025,0.109769366681576,0.215468630194664,0.0,0.0,3.17078471183777,-0.112928450107574,0.0,-0.0419638343155384,3.3998122215271,11.4403057098389,255.720596313477,66.0389986038208,0.0,0.0,0.370130777359009,0.0,0.538345456123352,2.0,21.7651,-1.1253,35.1012420654297,4.48091888427734
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,-0.280728697776794,1.37921535968781,1.56099998950958,0.0240943152457476,0.0815154314041138,3.04182171821594,7.0,4.67125177383423,-0.055240448564291,1.0,0.010354689322412,5.83396482467651,30.4957675933838,152.129333496094,110.094997406006,,0.0,0.177486971020699,0.0,0.493833303451538,1.0,40.769,1.7526,91.1742553710938,6.98055696487427
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,-0.406360983848572,0.525480031967163,2.01200008392334,,0.159664884209633,2.82842707633972,5.0,,-0.0666401013731956,2.0,-0.0237717218697071,4.56294870376587,,,88.0649976730347,0.0,0.0,,0.0,,0.0,28.182,1.8964,,
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,-0.175934448838234,2.82710599899292,3.45799994468689,0.0184763800352812,0.00296517228707671,14.9869928359985,10.0,3.85274529457092,0.000119040858407971,2.0,-0.00150048302020878,6.87831497192383,46.7835693359375,134.536407470703,144.131996154785,0.0,0.0,0.181818142533302,0.0,0.122065909206867,0.0,51.356,2.9384,122.964225769043,7.70327854156494
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,-0.363005340099335,0.668960392475128,0.907000005245209,0.275079846382141,0.0295112244784832,0.0,0.0,1.91292190551758,-0.0123355714604259,0.0,-0.0018344153650105,4.78445720672607,10.8530921936035,203.844299316406,74.0619983673096,0.0,0.0,0.553744196891785,0.0,0.617441117763519,1.0,29.3441,0.2744,38.6133499145508,4.34618043899536
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,-0.36015048623085,3.00363564491272,1.51900005340576,0.0239864010363817,0.0558958910405636,5.85380077362061,7.0,4.58381652832031,-0.0208174660801888,3.0,-0.00371043826453388,5.67926454544067,30.658239364624,132.401641845703,112.086997032166,,0.0,0.210524216294289,0.0,0.554238498210907,0.0,37.5808,2.009,95.058692932129,6.9075813293457
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-0.213894069194794,2.25330114364624,2.03699994087219,0.203043282032013,0.0941488593816757,1.0,0.0,1.76406478881836,-0.0215894691646099,0.0,-0.0465281717479229,4.55224370956421,42.2827301025391,48.2586936950684,106.938997268677,0.0,0.0,0.496183305978775,0.0,0.449470728635788,0.0,26.035,1.8525,133.835708618164,3.23549818992615
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,-0.264014601707458,0.0272250007838011,0.351000010967255,0.0229294337332249,0.0800170823931694,2.82842707633972,6.0,2.98010206222534,-0.0457325652241707,1.0,-0.000653120339848101,4.25661468505859,29.2893867492676,145.347290039062,86.072998046875,0.0,2.0,0.142857134342194,0.0,0.60963761806488,1.0,28.974,1.39,90.0160903930664,4.8889594078064
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,-0.406801015138626,0.094249002635479,-0.879999995231628,0.0630316510796547,0.222211331129074,0.0,2.0,5.24867534637451,-0.129923298954964,0.0,-0.0055545661598444,3.30864071846008,49.4916114807129,102.068824768066,80.0419979095459,0.0,0.0,0.336262583732605,0.0,0.420636683702469,2.0,21.9476,-1.0256,133.846954345703,6.22459268569946
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,-0.385160118341446,0.207753643393517,1.00699996948242,0.113934017717838,0.121041670441628,1.41421353816986,1.0,3.74823927879333,-0.0234890133142471,0.0,-0.0351916886866093,4.32246208190918,25.9482250213623,162.252822875977,76.0539979934692,0.0,0.0,0.424202650785446,0.0,0.714009404182434,1.0,25.589,1.3755,80.3478622436523,5.10537528991699
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,-0.29746076464653,0.618424952030182,0.96399998664856,0.0179825164377689,0.218906715512276,6.59753942489624,9.0,6.41526365280151,-0.111241914331913,2.0,0.00141615828033537,6.74221324920654,44.8101654052734,129.388748168945,138.104996681213,,1.0,0.157674193382263,1.0,0.380082637071609,2.0,46.1565,1.5651,120.791389465332,8.61175918579102
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,-0.376508861780167,2.84091019630432,2.38800001144409,0.155245080590248,0.700770199298859,0.0,0.0,1.92638862133026,-0.209085613489151,0.0,-0.163278713822365,4.29235076904297,69.5557327270508,-181.755020141602,166.019993782043,0.0,0.0,0.376121491193771,0.0,0.272291779518127,1.0,18.1168,1.4719,237.382873535156,3.68685221672058
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,-0.15388286113739,18.1254539489746,4.25400018692017,0.0637542605400085,0.128229409456253,6.87156677246094,6.0,3.22774624824524,-0.0819448977708817,2.0,0.0216234512627125,12.3199453353882,132.333953857422,-215.246017456055,415.703994750977,,0.0,0.222222208976746,0.0,0.162995100021362,0.0,67.632,5.2634,316.609252929688,6.84228849411011
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-0.299171984195709,0.525480031967163,1.28999996185303,0.0716887339949608,0.256491959095001,7.42840480804443,8.0,6.83976602554321,-0.0358455255627632,1.0,-0.0673552751541138,6.91035461425781,81.0715255737305,45.1734771728516,152.107995986938,,0.0,0.345160484313965,0.0,0.33776119351387,2.0,46.0705,1.8484,190.35807800293,9.05915260314941
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,-0.300831109285355,0.33108514547348,0.901000022888184,0.00161235162522644,0.0446741841733456,4.29827976226807,7.0,3.16302514076233,-0.00941025465726852,2.0,-0.0216286946088076,5.0206446647644,48.8780479431152,16.1957607269287,121.525997161865,,0.0,0.267450541257858,0.0,0.479131400585175,1.0,35.8644,1.9222,152.333343505859,5.19292688369751
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,-0.357775121927261,5.35968780517578,3.04299998283386,8.81459460977396e-10,0.185866162180901,3.04182171821594,7.0,3.1265025138855,-0.0116745391860604,5.0,-0.0748303830623627,8.06013774871826,138.888580322266,-164.061508178711,229.876994132996,0.0,0.0,0.2633455991745,0.0,0.413545697927475,0.0,48.1468,4.0058,307.710998535156,5.62552070617676
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,-0.299698650836945,0.0092160003259778,-0.504000008106232,0.264031410217285,0.193961963057518,0.0,0.0,1.64897525310516,-0.121226221323013,0.0,-0.096980981528759,5.1370677947998,6.02414655685425,245.332473754883,100.079998016357,2.0,0.0,0.901217222213745,0.0,0.5,2.0,30.3658,-0.0782,20.9701309204102,4.48103427886963
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,-0.191027462482452,4.57831621170044,2.85800004005432,0.0210074614733458,0.230233624577522,3.04182171821594,12.0,4.3618369102478,0.044019591063261,5.0,-0.0371074005961418,9.00645065307617,188.040222167969,-264.918640136719,270.434993743896,0.0,0.0,0.26058042049408,0.0,0.142810046672821,0.0,59.116,4.5096,379.927734375,7.08266496658325
-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,-0.258403599262238,3.67718982696533,0.935999989509583,0.0690334960818291,0.097083754837513,8.5883092880249,6.0,9.14742946624756,-0.00285434722900391,2.0,-0.0494074895977974,9.46307468414307,93.2208480834961,153.985931396484,216.219996452332,,0.0,0.336993455886841,0.0,0.276937991380692,1.0,68.5695,4.0012,180.803314208984,12.189492225647
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,-0.315124362707138,3.82750105857849,1.82400000095367,0.0339451059699059,0.335371613502502,6.6689920425415,9.0,6.59963512420654,-0.202686637639999,3.0,0.118386186659336,7.81633424758911,90.9919738769531,-5.21416854858398,198.991994857788,,1.0,0.225163981318474,0.0,0.339994519948959,2.0,47.8015,2.78,214.605407714844,8.62964630126953
-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,-0.367807745933533,1.08284831047058,2.22199988365173,0.202448293566704,0.433464467525482,11.7720756530762,9.0,4.7802677154541,-0.272866606712341,3.0,0.0924912318587303,11.9580812454224,68.8572998046875,195.447174072266,249.611993789673,,1.0,0.296427309513092,0.0,0.260415077209473,3.0,75.28,2.9871,143.013488769531,10.3751039505005
-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,-0.344288915395737,4.93550634384155,0.619000017642975,,0.510316610336304,3.04182171821594,7.0,,-0.459405243396759,1.0,0.290989756584167,10.1857128143311,,,122.105997085571,,0.0,,0.0,,4.0,46.008,1.8833,,
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.357801586389542,2.84866881370544,3.80399990081787,0.00374752283096313,0.0684312433004379,5.11154460906982,7.0,9.76608562469482,-0.0143573796376586,4.0,-0.0240753702819347,11.2083024978638,216.773727416992,-176.90461730957,468.776995658875,,0.0,0.277215600013733,0.0,0.653269469738007,0.0,66.2578,3.206,376.405029296875,12.1141901016235
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-0.214484810829163,2.28553915023804,1.74000000953674,0.159026205539703,0.0995760634541512,0.0,0.0,1.37452507019043,-0.0248940158635378,0.0,-0.0497880317270756,3.68200039863586,44.0098915100098,9.01097106933594,94.9279975891113,0.0,0.0,0.5,0.0,0.5,0.0,21.44,1.464,146.104995727539,2.48569512367249
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,-0.346113264560699,0.588595867156982,1.09300005435944,0.015288807451725,0.28016585111618,7.00378656387329,9.0,8.20688056945801,-0.125993624329567,2.0,-0.0198973249644041,6.41035461425781,44.8732070922852,140.619338989258,140.096996307373,,1.0,0.190450370311737,1.0,0.40962690114975,1.0,42.9985,1.8978,118.703750610352,9.85530567169189
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-0.248629927635193,1.93766403198242,0.108000002801418,0.0848022475838661,0.0771452113986015,8.07939052581787,14.0,7.44266319274902,-0.00887974072247744,2.0,-0.0229436829686165,8.04886054992676,99.0521545410156,78.9791259765625,192.197997093201,0.0,0.0,0.432906955480576,0.0,0.311061859130859,1.0,57.6935,3.719,203.673965454102,10.553484916687
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,-0.4217149913311,1.59113001823425,1.41999995708466,0.0846747979521751,0.0834003686904907,0.0,0.0,4.65992212295532,-0.0336307436227798,0.0,-0.00744553282856941,4.2756404876709,26.5186977386475,210.162643432617,76.0539979934692,0.0,0.0,0.466572761535645,0.0,0.661579966545105,1.0,26.6108,1.1689,74.0289611816406,5.9811954498291
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.302468448877335,0.0135722495615482,0.439999997615814,0.00170181540306658,0.079175665974617,5.65685415267944,7.0,3.21710968017578,-0.0237016510218382,2.0,-0.00582321966066957,4.26471567153931,38.2147789001465,56.351432800293,105.070997238159,,0.0,0.274415045976639,0.0,0.471541583538055,1.0,30.8124,1.4079,124.85765838623,5.08839845657349
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,-0.418270826339722,0.00527076004073024,-0.175999999046326,0.120317652821541,0.375927805900574,1.65096366405487,5.0,4.19577789306641,-0.205221518874168,0.0,-0.00877491198480129,4.46238088607788,36.9855422973633,91.8768539428711,108.051997184753,0.0,2.0,0.483920276165009,1.0,0.372160762548447,3.0,28.2418,-0.2921,114.945091247559,5.78322315216064
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,-0.297527492046356,0.0596824884414673,0.903999984264374,0.00119494984392077,0.414049416780472,0.0,7.0,3.37812685966492,-0.00516444118693471,6.0,-0.201399818062782,5.46717262268066,95.562271118164,-82.437026977539,181.062994003296,0.0,0.0,0.220630690455437,0.0,0.228948265314102,1.0,30.6444,1.9643,240.167617797852,5.52091026306152
-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,-0.347110509872437,,3.2720000743866,,0.486093074083328,5.3810887336731,8.0,,-0.320739209651947,0.0,0.322858929634094,9.73301696777344,,,220.142994880676,0.0,3.0,,1.0,,5.0,59.2827,1.7754,,
-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,-0.386345535516739,6.1652889251709,2.26699995994568,0.121516168117523,0.161042869091034,16.2881202697754,7.0,6.86146402359009,-0.0528305321931839,6.0,0.00984272826462984,10.3334226608276,187.698135375977,-77.9810028076172,259.046993255615,0.0,0.0,0.268197238445282,0.0,0.301302284002304,0.0,69.0396,3.9954,326.462890625,10.697793006897
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.299200713634491,1.54654097557068,2.96700000762939,0.0718241408467293,0.119859524071217,3.30192732810974,1.0,7.38608455657959,-0.0240960605442524,0.0,-0.0320906601846218,7.15088891983032,20.5817737579346,292.993408203125,124.097996711731,0.0,0.0,0.46094810962677,0.0,0.47148671746254,1.0,44.057,2.9359,51.8764152526855,9.97952365875244
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,-0.314936846494675,1.23298811912537,1.38699996471405,0.0545944683253765,0.64945262670517,2.0800838470459,3.0,9.82528972625732,-0.289221823215485,0.0,-0.0827962681651115,7.75845050811768,79.9530487060547,123.398277282715,183.525995254517,0.0,2.0,0.394148319959641,0.0,0.226982742547989,4.0,42.907,0.72,171.457672119141,12.1470251083374
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,-0.411101400852203,13.278736114502,3.96099996566772,,0.426843076944351,0.0,0.0,,-0.146236464381218,0.0,-0.164087653160095,14.1977872848511,,,170.401995658875,0.0,0.0,,0.0,,3.0,36.5878,2.1275,,
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,-0.358113497495651,0.295500963926315,4.66699981689453,0.0956324636936188,0.209698066115379,11.7915306091309,16.0,8.20223426818848,-0.0465331822633743,4.0,-0.0668845921754837,9.424654006958,170.278533935547,-70.0385437011719,241.588994026184,,0.0,0.29310068488121,0.0,0.308893978595734,0.0,66.79,4.5637,309.820861816406,11.2430992126465
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,-0.388447284698486,0.107518412172794,1.56900000572205,0.092073954641819,0.0797122344374657,2.38110160827637,2.0,5.0687689781189,-0.0302930995821953,0.0,-0.00931228045374155,4.7232346534729,24.4195289611816,185.213531494141,88.0649976730347,0.0,1.0,0.387295693159103,1.0,0.559560000896454,1.0,31.1118,1.3334,73.5038299560547,6.59620237350464
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,-0.206652164459229,9.34463787078857,3.21300005912781,6.94004465007225e-10,0.240552440285683,0.0,6.0,3.03128457069397,-0.0794284120202065,5.0,-0.0548325553536415,8.61668109893799,140.531585693359,-290.709136962891,251.326993942261,0.0,2.0,0.431958645582199,0.0,0.260772943496704,1.0,49.287,4.3486,347.536865234375,5.22579288482666
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,-0.363889992237091,12.7234888076782,5.33599996566772,0.046706311404705,0.0296331718564034,0.0,0.0,11.0100135803223,-0.0120891109108925,0.0,-0.00252518872730434,9.35552501678467,27.5140247344971,416.999359130859,158.138996124268,0.0,0.0,0.429898917675018,0.0,0.357797801494598,1.0,61.7331,3.1492,52.6738395690918,15.2275190353394
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,-0.382592678070068,1.16445684432983,2.12899994850159,0.0286044143140316,0.27363920211792,5.65685415267944,8.0,4.39925479888916,-0.101181469857693,4.0,-0.0620768368244171,7.27794933319092,80.7995071411133,-5.21002054214478,186.980995178223,0.0,0.0,0.332896023988724,0.0,0.370684623718262,0.0,44.6788,2.7076,202.303634643555,6.84333801269531
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,-0.378593266010284,1.65019714832306,0.947000026702881,0.0359266251325607,0.452416032552719,1.66881787776947,5.0,11.2836503982544,-0.276787459850311,0.0,0.0146207818761468,7.05317211151123,47.5304641723633,218.288269042969,144.08499622345,0.0,2.0,0.367898017168045,0.0,0.339600324630737,3.0,42.266,1.1422,108.961853027344,13.0413093566895
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,-0.296724885702133,2.77622246742249,2.53099989891052,0.306483745574951,0.156807482242584,2.94168281555176,1.0,2.15329694747925,-0.028880937024951,0.0,-0.0642595514655113,9.44112300872803,41.5491638183594,131.914978027344,216.01299571991,0.0,0.0,0.457111835479736,0.0,0.416658699512482,1.0,52.334,2.7751,114.879905700684,5.99289131164551
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,-0.398459821939468,0.0244922507554293,2.0239999294281,0.139739289879799,0.201386258006096,3.04182171821594,0.0,2.91467356681824,-0.0879903137683868,0.0,-0.0628165900707245,6.48509359359741,26.0667095184326,141.032104492188,167.968997001648,0.0,0.0,0.416677415370941,0.0,0.606658339500427,1.0,37.385,1.9504,84.2262115478516,5.06625604629517
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.370959162712097,0.142657294869423,-1.38499999046326,0.0832642987370491,0.0596734099090099,0.0,2.0,1.64937686920166,-0.0337235257029533,0.0,0.0038868214469403,3.02456378936768,11.2588939666748,166.034774780273,52.0359992980957,1.0,0.0,0.330350756645203,0.0,0.515679061412811,2.0,17.8744,-0.5783,44.2375526428223,3.31854820251465
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,-0.373218804597855,2.77888894081116,1.24000000953674,0.0801275223493576,0.0880122184753418,3.53277564048767,6.0,4.80327272415161,-0.0361995287239552,1.0,-0.0098122013732791,6.41131544113159,61.6476173400879,91.712532043457,136.108996391296,,0.0,0.298497468233109,0.0,0.425906836986542,1.0,44.8458,1.5273,154.129791259766,7.61098623275757
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,-0.316598922014236,1.29686546325684,2.63199996948242,0.0850891247391701,0.541708528995514,5.05460739135742,3.0,6.62872314453125,-0.319130003452301,0.0,0.159650325775146,10.2898473739624,48.076473236084,310.103515625,208.127994537354,0.0,2.0,0.445236802101135,0.0,0.216248527169228,4.0,60.968,2.4532,95.8191452026367,11.8124723434448
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,-0.310295164585114,1.87991523742676,1.56599998474121,0.0768490880727768,0.254161566495895,11.2071380615234,15.0,9.8094720840454,-0.10690625756979,3.0,-0.025341933593154,8.08999919891357,84.784309387207,141.918563842773,188.140995025635,,1.0,0.294213265180588,1.0,0.307006597518921,1.0,58.3455,3.2914,173.448471069336,12.1610631942749
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,-0.351374924182892,3.54079484939575,3.58699989318848,0.0467423982918262,0.191857397556305,2.07099652290344,3.0,10.9455509185791,-0.0930832847952843,0.0,0.00166334968525916,7.30520915985107,37.4960441589355,244.853805541992,140.096996307373,0.0,1.0,0.40079852938652,0.0,0.339877158403397,2.0,43.6865,1.4869,88.7702407836914,12.5975112915039
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,-0.339821249246597,0.648186028003693,-0.312000006437302,0.158039018511772,0.136016860604286,1.65096366405487,0.0,2.7166473865509,-0.0657647103071213,0.0,-0.0698919892311096,4.69867038726807,8.36133861541748,229.565536499023,88.068998336792,0.0,0.0,0.40790867805481,0.0,0.465595871210098,2.0,27.1522,0.6537,29.0634632110596,4.74875450134277
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.360495567321777,0.116758890450001,0.975000023841858,0.0136697348207235,0.205934926867485,5.65685415267944,8.0,5.25008344650269,-0.100861392915249,2.0,0.0023791769053787,5.16486310958862,42.323169708252,126.642822265625,116.074996948242,,0.0,0.117647133767605,0.0,0.436047166585922,0.0,34.6588,1.4008,117.215034484863,6.90638494491577
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,-0.283865362405777,1.46289026737213,1.40799999237061,0.112464115023613,0.194485813379288,9.06131935119629,15.0,7.08834362030029,-0.144476518034935,2.0,0.0687392055988312,8.20631504058838,78.6624069213867,132.87174987793,186.148995399475,,0.0,0.470808327198029,1.0,0.281295627355576,2.0,61.087,2.9811,167.86572265625,10.3290157318115
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,-0.394490122795105,0.282598555088043,-1.0460000038147,0.209867522120476,0.366603791713715,0.0,0.0,2.57571268081665,-0.185292974114418,0.0,-0.176175087690353,5.54531621932983,16.5553493499756,227.477844238281,118.070997238159,1.0,0.0,0.698103070259094,0.0,0.369088262319565,3.0,33.0877,-0.537,50.423641204834,5.29596185684204
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,-0.31650111079216,0.0812250003218651,0.670000016689301,0.0745156034827232,0.0641189962625504,0.0,0.0,4.3455753326416,-0.035101056098938,0.0,-0.000969520420767367,3.91421365737915,14.0971393585205,244.113922119141,62.0509986877441,0.0,0.0,0.491206049919128,0.0,0.72658497095108,1.0,25.1414,-0.4104,42.7647972106934,5.49447298049927
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,-0.391045540571213,0.0879122465848923,0.726000010967255,0.213921576738358,0.133770808577538,1.0,0.0,1.61766815185547,-0.0292726382613182,0.0,-0.066565178334713,3.8655641078949,39.8270683288574,78.995979309082,87.4849977493286,0.0,0.0,0.318640649318695,0.0,0.652766108512878,1.0,22.4008,0.606,122.741561889648,3.20973801612854
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,-0.298121273517609,1.31675624847412,1.44700002670288,0.0109443170949817,0.2192153185606,7.17834424972534,11.0,10.2327766418457,-0.110812060534954,2.0,-0.00191934884060174,7.89691400527954,59.6539077758789,115.765640258789,162.126996040344,,1.0,0.128341361880302,3.0,0.335459798574448,2.0,55.867,1.9647,146.171585083008,12.3202323913574
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,-0.436738669872284,2.58309173583984,3.69799995422363,0.0373802445828915,0.09846381098032,0.0,1.0,11.1067371368408,-0.0162158533930779,0.0,-0.0282709784805775,6.8969612121582,51.3145446777344,257.575225830078,122.105997085571,0.0,0.0,0.592576563358307,0.0,0.413069576025009,1.0,43.606,3.26058,108.244064331055,12.3781309127808
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,-0.20925572514534,0.055601641535759,2.71000003814697,0.187156975269318,0.0880997404456139,4.29827976226807,0.0,1.91797709465027,-0.0181152038276196,0.0,-0.0434028655290604,6.25091457366943,38.1894683837891,63.6608390808105,142.971996307373,0.0,0.0,0.360904455184937,0.0,0.337834596633911,0.0,37.75,2.7752,123.181976318359,4.47994947433472
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.360501110553741,0.103555239737034,0.61599999666214,0.0488213524222374,0.186470657587051,6.29469060897827,10.0,7.69213247299194,-0.090660572052002,2.0,0.0124858040362597,6.15104198455811,55.3961791992188,103.759124755859,142.09299659729,,1.0,0.185114443302155,0.0,0.338392823934555,2.0,43.5046,2.0001,142.497039794922,9.49746894836426
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,-0.218649610877037,0.419644832611084,2.81399989128113,0.092746376991272,0.0881138369441032,0.0,0.0,4.43758010864258,-0.0356913544237614,0.0,-0.00647038081660867,5.80332088470459,50.8322563171387,87.7053146362305,130.960996627808,0.0,0.0,0.499904245138168,0.0,0.373046219348907,0.0,35.291,2.6343,138.998779296875,5.78361654281616
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,-0.213093981146812,4.65394306182861,2.02500009536743,0.145522952079773,0.0995632782578468,2.0,2.0,2.79550909996033,-0.0247477497905493,0.0,-0.0502453856170177,4.83670091629028,61.0050811767578,-11.5160646438599,118.949996948242,0.0,1.0,0.200101464986801,1.0,0.340854078531265,0.0,30.558,2.0186,177.552505493164,4.22995662689209
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,-0.344721555709839,0.00159201002679765,0.455000013113022,7.44641610594954e-08,0.166302517056465,4.24264049530029,7.0,2.87496852874756,-0.094686470925808,2.0,0.0145000005140901,4.76037120819092,58.0337181091309,-24.5723762512207,125.513997077942,0.0,2.0,0.334735721349716,0.0,0.462030112743378,1.0,30.9118,1.4406,176.597183227539,4.58799886703491
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,-0.420240730047226,0.326955229043961,-0.0729999989271164,0.0675356984138489,0.10556672513485,0.0,2.0,3.29224038124084,-0.028407771140337,0.0,-0.0412524342536926,2.93877744674683,64.8355255126953,53.6229438781738,64.0429983139038,0.0,0.0,0.36362025141716,0.0,0.638587474822998,1.0,20.5358,0.00199999999999995,167.141967773438,4.25936079025269
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,-0.233947038650513,1.50822961330414,1.08599996566772,0.0203324854373932,0.102226622402668,3.30192732810974,6.0,3.71223473548889,-0.0610577873885632,2.0,0.00928178243339062,5.31315803527832,43.1993026733398,26.8375453948975,121.525997161865,0.0,1.0,0.142855808138847,0.0,0.487146615982056,1.0,33.984,2.0434,140.411880493164,5.50563192367554
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,-0.255668431520462,1.1835263967514,0.874000012874603,9.794426381049e-10,0.0769540295004845,7.23257064819336,10.0,4.61642408370972,-0.0387127809226513,0.0,-0.00446117809042335,5.48866558074951,34.4216461181641,100.942771911621,122.105997085571,0.0,1.0,0.293991476297379,0.0,0.456806927919388,1.0,41.743,2.2348,108.359451293945,6.70153999328613
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,-0.360427260398865,4.84396076202393,2.71799993515015,0.105165280401707,0.0558812282979488,5.65685415267944,7.0,5.19607067108154,-0.0179858915507793,2.0,-0.0117854103446007,7.25661468505859,37.8251495361328,200.308380126953,136.108996391296,,0.0,0.272414773702621,0.0,0.475043147802353,0.0,46.8068,2.6897,96.2796325683594,7.83684492111206
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,-0.378591358661652,0.0197683591395617,0.474000006914139,0.0900486335158348,0.454492509365082,0.965489387512207,3.0,4.34727907180786,-0.253198981285095,0.0,-0.0359141528606415,5.84606504440308,25.7389698028564,192.015380859375,120.062996864319,0.0,1.0,0.372951656579971,0.0,0.378663122653961,3.0,33.126,0.586,75.178352355957,6.98710346221924
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,-0.344705373048782,0.00497025018557906,0.902999997138977,0.080882653594017,0.115811832249165,5.55315780639648,10.0,3.47761535644531,-0.0546653680503368,2.0,0.0152388690039515,5.33396482467651,70.5368804931641,43.5808181762695,128.089997291565,,1.0,0.188644975423813,0.0,0.302698880434036,3.0,40.3119,1.1522,177.219512939453,6.24527072906494
-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,-0.30662602186203,2.23084092140198,1.45899999141693,0.0431222170591354,0.412769913673401,4.14645862579346,6.0,9.03046989440918,-0.308421969413757,1.0,0.188202619552612,9.40397262573242,104.132553100586,166.159225463867,211.091996192932,,0.0,0.309471517801285,0.0,0.237950250506401,3.0,61.0045,3.4527,190.390853881836,12.8330984115601
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,-0.37531965970993,0.00247009005397558,1.78600001335144,0.100116282701492,0.159664884209633,0.0,0.0,3.36142611503601,-0.0676874592900276,0.0,-0.0312090422958136,5.56294870376587,17.1269569396973,226.597885131836,88.0649976730347,0.0,0.0,0.424629718065262,0.0,0.706711530685425,1.0,31.357,1.8198,51.8523292541504,5.71775388717651
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,-0.393361181020737,6.57050704956055,0.781000018119812,,0.380399882793427,2.00414514541626,3.0,,-0.199464559555054,0.0,-0.108492955565453,6.54334783554077,,,130.081996917725,0.0,1.0,,0.0,,2.0,34.4645,-1.276,,
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,-0.218368798494339,1.4976863861084,2.09800004959106,0.16053681075573,0.0903814658522606,0.0,0.0,1.99970364570618,-0.0295781865715981,0.0,0.00195493409410119,4.38910722732544,41.8984680175781,26.4844436645508,106.938997268677,0.0,0.0,0.433055579662323,0.0,0.479308158159256,0.0,26.057,1.8541,138.268753051758,3.29746031761169
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,-0.40559595823288,0.256947606801987,2.57800006866455,1.15136238321156e-08,0.124826036393642,4.29827976226807,10.0,3.37683486938477,0.00100652617402375,2.0,-0.0434985980391502,5.02032470703125,53.8358726501465,-17.9662208557129,134.069996833801,,0.0,0.192339077591896,0.0,0.454008400440216,0.0,36.9288,1.8236,168.619888305664,5.53386926651001
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,-0.38516029715538,1.06461119651794,2.14499998092651,0.075792022049427,0.121041655540466,1.80720400810242,1.0,6.85877799987793,-0.0234891343861818,0.0,-0.0351925380527973,5.73667526245117,30.152702331543,204.824417114258,100.0759973526,0.0,0.0,0.358835250139236,0.0,0.569150924682617,1.0,34.823,2.1557,81.8292922973633,8.3189058303833
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-0.17264024913311,4.58302450180054,1.97000002861023,2.38675329500282e-10,0.0556336343288422,4.29827976226807,6.0,2.4248628616333,-0.0115326186642051,2.0,-0.0274435672909021,5.57718801498413,84.8164749145508,-62.191032409668,142.971996307373,0.0,0.0,0.309560060501099,0.0,0.286732971668243,0.0,36.462,2.9934,222.066452026367,4.59807682037354
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,-0.421714127063751,0.947507560253143,0.851000010967255,0.0886454507708549,0.0834003686904907,0.0,0.0,3.63692283630371,-0.0336307398974895,0.0,-0.00744548672810197,3.5685338973999,20.4682483673096,217.153015136719,64.0429983139038,0.0,0.0,0.533290147781372,0.0,0.726159512996674,1.0,21.9938,0.7788,60.5217590332031,4.71369218826294
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,-0.38562023639679,0.0122766401618719,0.697000026702881,3.45503359255872e-09,0.253882646560669,7.30836629867554,10.0,4.01710224151611,-0.0735588893294334,3.0,0.0026200816500932,5.11207675933838,60.9057579040527,25.4594593048096,132.073996543884,,1.0,0.281272888183594,1.0,0.328806936740875,1.0,35.1591,0.9103,168.258697509766,6.08017206192017
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,-0.299207359552383,0.00839055981487036,0.690999984741211,0.152086600661278,0.119878880679607,2.0,1.0,3.37654399871826,-0.0240364763885736,0.0,-0.0320155173540115,4.32246208190918,23.5456523895264,152.861129760742,76.0539979934692,0.0,0.0,0.337523192167282,0.0,0.718996107578278,1.0,25.589,1.3755,76.8205108642578,4.87787246704102
-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,-0.325788140296936,0.133809641003609,2.95799994468689,0.0669307112693787,0.351793944835663,5.20517730712891,4.0,8.58457374572754,-0.274591863155365,0.0,0.142489314079285,8.46366691589355,66.1982803344727,260.748046875,189.556995391846,0.0,0.0,0.410553574562073,0.0,0.258839070796967,3.0,53.6088,2.4885,128.070556640625,11.1783494949341
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,-0.297297269105911,0.855995059013367,0.757000029087067,1.33559183268517e-06,0.204925790429115,5.67623996734619,8.0,3.37111282348633,-0.0650073140859604,2.0,-0.0019402407342568,4.67296409606934,44.3176803588867,39.9503898620605,119.073996543884,,1.0,0.165129348635674,1.0,0.425883561372757,1.0,31.7875,1.6382,139.205535888672,5.32747364044189
-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,-0.302499800920486,4.7489128112793,5.94299983978271,0.0343960821628571,0.0165861845016479,7.09404230117798,7.0,25.0337162017822,-0.00550848431885242,2.0,-0.00387956574559212,11.2507123947144,164.579864501953,283.179351806641,206.182994842529,0.0,0.0,0.376192599534988,0.0,0.282651275396347,1.0,77.1684,4.952,224.674011230469,28.5170993804932
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,-0.309329837560654,1.24322497844696,1.59700000286102,0.0852370634675026,0.263841599225998,0.0,5.0,5.68634080886841,-0.178885534405708,0.0,0.0834374949336052,6.10095357894897,33.5207023620605,184.380630493164,116.074996948242,0.0,2.0,0.403480261564255,0.0,0.401249706745148,2.0,36.042,1.5141,91.3279647827148,7.92715406417847
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,-0.153572678565979,5.27253437042236,2.8659999370575,0.0293883234262466,0.00321694766171277,4.29827976226807,6.0,3.28618001937866,-0.000674050883390009,2.0,-0.00158949161414057,5.30940103530884,31.1573181152344,129.956817626953,96.0879974365234,,0.0,0.222221374511719,0.0,0.148478701710701,0.0,35.916,2.3034,96.4844589233398,5.93530750274658
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,-0.284654825925827,1.57577812671661,1.61300003528595,0.0906367301940918,0.052810862660408,3.79983568191528,7.0,5.68639612197876,-0.0317377857863903,1.0,0.00261268648318946,5.87831497192383,44.6100158691406,144.916473388672,122.105997085571,,1.0,0.384952396154404,1.0,0.3874451816082,1.0,45.1287,2.2845,117.450927734375,8.10228538513184
-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,-0.340509951114655,0.413577616214752,2.27300000190735,0.0704102888703346,0.423531085252762,5.91147565841675,11.0,6.30826616287231,-0.318206131458282,2.0,0.129867836833,9.09767532348633,55.3301696777344,247.860046386719,194.124995231628,,0.0,0.492841571569443,0.0,0.237805634737015,2.0,58.8218,2.3964,115.530754089355,11.4183282852173
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,-0.385162055492401,2.58502078056335,3.28299999237061,0.0546959191560745,0.121041655540466,2.00414514541626,1.0,9.05129337310791,-0.0234891343861818,0.0,-0.0351925380527973,7.15088891983032,24.261287689209,282.893432617188,124.097996711731,0.0,0.0,0.387688934803009,0.0,0.473349720239639,1.0,44.057,2.9359,60.1675796508789,11.1331796646118
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,-0.291520714759827,0.300632894039154,0.902999997138977,0.0176792647689581,0.116166800260544,5.65685415267944,7.0,4.59191751480103,-0.0490492470562458,2.0,-0.00414477195590734,5.18736553192139,52.6003112792969,85.8677749633789,117.081996917725,0.0,0.0,0.103044092655182,0.0,0.454501152038574,1.0,35.9467,1.8674,142.120910644531,6.4235200881958
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,-0.421719342470169,4.51732492446899,3.12700009346008,0.0379880927503109,0.0834003686904907,0.0,0.0,10.9637517929077,-0.0336307436227798,0.0,-0.00744553282856941,6.3969612121582,16.4480934143066,316.536987304688,112.086997032166,0.0,0.0,0.592561662197113,0.0,0.52226310968399,1.0,40.4618,2.3392,41.2246971130371,12.1876277923584
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,-0.256286203861237,4.60102510452271,1.75899994373322,0.0233043320477009,0.36079615354538,5.67623996734619,8.0,3.59917831420898,-0.192348569631577,2.0,0.0727537870407104,5.89050817489624,90.6324691772461,-85.9510955810547,167.088994979858,,0.0,0.125000029802322,0.0,0.264708876609802,1.0,36.159,2.57708,235.445617675781,6.16709041595459
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,-0.156960904598236,2.64387607574463,3.79399991035461,0.0783624351024628,0.0024793182965368,7.41257619857788,6.0,5.7141056060791,-0.000390237284591421,2.0,-0.000219105917494744,6.72361469268799,37.0333137512207,230.615737915039,120.109996795654,,0.0,0.461626708507538,0.0,0.119644358754158,0.0,45.198,2.8114,90.1318359375,8.55985832214355
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,-0.178206905722618,6.2975902557373,2.54699993133545,7.60535079358249e-10,0.0826748162508011,5.85380077362061,6.0,2.66464066505432,-0.0155770406126976,3.0,-0.0213967654854059,6.6337308883667,121.761093139648,-127.071792602539,178.424995422363,0.0,0.0,0.289224833250046,0.0,0.279885351657867,0.0,41.472,3.6468,280.544464111328,4.87676906585693
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,-0.275125682353973,2.80629515647888,2.40700006484985,0.0851375609636307,0.0776544511318207,4.02643537521362,7.0,4.74586057662964,-0.0440445952117443,1.0,-0.00365963554941118,7.24817848205566,30.2516822814941,216.919189453125,134.116996765137,1.0,0.0,0.516423761844635,0.0,0.423399031162262,1.0,50.003,2.5328,80.1826705932617,7.93281555175781
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,-0.29151451587677,0.407682240009308,0.998000025749207,0.0179973058402538,0.0523485392332077,3.04182171821594,7.0,4.49571084976196,-0.0301160998642445,1.0,0.00124404509551823,4.88675117492676,39.9751777648926,117.376739501953,98.0839977264404,,0.0,0.103639535605907,0.0,0.50793445110321,1.0,35.9887,1.7283,115.046501159668,6.31055974960327
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,-0.383721083402634,0.223728999495506,0.231000006198883,0.131068304181099,0.254677981138229,2.0,1.0,3.66941618919373,-0.0295709408819675,0.0,-0.0769086703658104,4.52360343933105,28.4999408721924,91.9671936035156,92.0529975891113,0.0,0.0,0.445142358541489,0.0,0.491292715072632,2.0,25.979,0.5545,98.575439453125,5.11835479736328
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,-0.32289645075798,0.634412229061127,1.65299999713898,0.00100348214618862,0.0728546679019928,5.65685415267944,10.0,4.58269453048706,-0.00299472757615149,2.0,-0.0114830313250422,5.15046167373657,77.8258819580078,-36.1609268188477,132.077997207642,,0.0,0.237133964896202,0.0,0.43228867650032,1.0,39.6764,1.7002,206.51091003418,6.3605260848999
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,-0.363881945610046,3.38192105293274,1.92200005054474,0.0774695724248886,0.0296331718564034,0.0,0.0,6.34557676315308,-0.0120891109108925,0.0,-0.00252518872730434,5.11288404464722,26.3788032531738,252.692398071289,86.072998046875,0.0,0.0,0.361950933933258,0.0,0.546405911445618,1.0,34.0311,0.8086,67.9003219604492,7.7785382270813
-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,-0.350782364606857,3.8734176158905,6.31599998474121,0.0882728919386864,0.194829627871513,12.8106775283813,3.0,19.2808856964111,-0.0969144254922867,0.0,0.0143301393836737,14.3217172622681,273.57421875,123.543769836426,272.217992782593,0.0,2.0,0.490684509277344,2.0,0.229145035147667,2.0,87.5935,3.8715,340.248870849609,23.9232597351074
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,-0.356735676527023,3.06950402259827,3.39100003242493,2.01161975965647e-09,0.26345294713974,0.0,8.0,3.10261416435242,-0.0026102380361408,6.0,-0.131546303629875,8.4300012588501,131.108444213867,-206.506881713867,245.875993728638,0.0,0.0,0.257177621126175,0.0,0.293390810489655,0.0,49.8116,3.7114,312.8154296875,6.03781223297119
-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,-0.343211859464645,,4.56099987030029,,0.111471682786942,4.73470640182495,6.0,,-0.0701149702072144,1.0,0.000750403909478337,10.9222850799561,,,170.149995803833,0.0,0.0,,0.0,,0.0,62.0294,3.0631,,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,-0.131820812821388,0.184212639927864,2.99699997901917,0.278096348047256,0.00297404243610799,7.57858276367188,2.0,1.54573917388916,0.00018538095173426,0.0,-0.00139288359787315,4.43072128295898,14.2896337509155,197.427658081055,84.076997756958,0.0,0.0,0.422759681940079,2.0,0.243879184126854,0.0,29.971,1.9725,48.5252685546875,4.0491943359375
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,-0.166103795170784,0.0197121594101191,2.74300003051758,0.0938472747802734,0.0265687238425016,0.0,0.0,6.28510141372681,-0.0147826205939054,0.0,0.000153306478750892,6.05317211151123,47.3133277893066,224.360137939453,104.132999420166,0.0,0.0,0.621598184108734,0.0,0.405542314052582,0.0,37.907,2.5396,107.625434875488,8.00587177276611
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,-0.339917063713074,0.000445209996541962,0.24099999666214,0.0682346299290657,0.279182076454163,0.0,3.0,3.37450838088989,-0.17918872833252,0.0,0.0687391087412834,3.31649661064148,21.2587947845459,177.897384643555,68.0309982299805,0.0,1.0,0.363599747419357,0.0,0.545291900634766,2.0,17.69,0.1793,67.8081741333008,4.23104858398438
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,-0.35987377166748,4.75022029876709,1.70000004768372,0.0280603505671024,0.0553658790886402,4.29827976226807,7.0,4.83918333053589,-0.0235875025391579,4.0,0.00337889976799488,6.6019139289856,37.2721290588379,169.627792358398,124.097996711731,,0.0,0.272726088762283,0.0,0.535645842552185,0.0,42.3178,2.3174,100.542045593262,7.6426100730896
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,-0.417025774717331,0.135350406169891,0.386999994516373,0.181583851575851,0.096297264099121,1.41421353816986,2.0,2.41937899589539,-0.0196815580129623,0.0,-0.0427490584552288,3.80902099609375,53.1452140808105,49.8489265441895,76.0539979934692,0.0,0.0,0.301511943340302,0.0,0.600044727325439,1.0,25.1308,0.3905,151.024505615234,4.30266714096069
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,-0.388802200555801,0.0180364903062582,1.44900000095367,0.204387307167053,0.130912289023399,2.0,1.0,1.99889945983887,-0.0452584512531757,0.0,-0.0154173374176025,4.27005577087402,24.2346744537354,133.317169189453,76.0539979934692,0.0,1.0,0.504308342933655,1.0,0.643676042556763,1.0,25.519,1.2314,81.6845245361328,4.10312032699585
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,-0.28025895357132,0.464305967092514,1.19200003147125,0.00471309572458267,0.207957476377487,7.06555128097534,12.0,5.92461013793945,-0.0715242400765419,2.0,-0.011150180362165,10.6138029098511,93.2318649291992,12.1056365966797,160.087996482849,,1.0,0.246085867285728,0.0,0.28859880566597,2.0,43.7819,1.2169,212.902038574219,7.74414730072021
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,-0.302470207214355,0.101124003529549,1.39100003242493,0.0579894222319126,0.0165899656713009,6.59753942489624,7.0,5.68394899368286,-0.00550119625404477,2.0,-0.00389638892374933,5.59385824203491,28.5571918487549,177.919219970703,110.094997406006,,0.0,0.34594663977623,0.0,0.469004660844803,1.0,40.2324,1.8312,83.0233306884766,7.57430982589722
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,-0.421240419149399,0.255631357431412,1.47300004959106,0.103399440646172,0.0898816660046577,0.0,2.0,4.95228099822998,-0.0312512777745724,0.0,-0.0216246005147696,4.7232346534729,31.0347881317139,213.226486206055,88.0649976730347,0.0,0.0,0.362740844488144,2.0,0.580548107624054,1.0,31.1338,1.335,82.1887283325195,6.62627220153809
-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,-0.322603493928909,15.8834133148193,4.23000001907349,0.153208449482918,0.341792225837708,5.51069116592407,6.0,9.50946426391602,-0.258440911769867,2.0,0.201358571648598,14.3969869613647,152.3701171875,210.390670776367,326.746999740601,,0.0,0.401224613189697,0.0,0.268412441015244,2.0,87.53,6.0709,228.385559082031,15.4775886535645
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-0.360415607690811,0.706104099750519,0.94599997997284,2.03196215409207e-09,0.0549920089542866,3.04182171821594,7.0,2.68030834197998,-0.0175801925361156,1.0,-0.00918847601860762,3.83396482467651,72.9786605834961,12.4925680160522,88.0649976730347,,0.0,0.221148177981377,0.0,0.595431268215179,0.0,28.1068,1.3922,187.924194335938,4.58362674713135
-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,-0.385509252548218,13.7003622055054,4.28999996185303,0.0913789868354797,0.0848287791013718,4.95931768417358,2.0,9.82957077026367,-0.022271515801549,0.0,-0.0212020892649889,11.2147979736328,90.9820938110352,282.347442626953,196.163994789124,0.0,1.0,0.383843272924423,3.0,0.336263597011566,1.0,72.4768,4.3963,154.07633972168,13.7514667510986
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,,8.86669731140137,3.79500007629395,0.118562385439873,0.350620776414871,7.61336517333984,6.0,7.4999794960022,-0.186299592256546,1.0,0.0318580716848373,,95.1601943969727,120.063659667969,238.202996253967,0.0,0.0,0.433602780103683,0.0,0.237717106938362,4.0,62.0055,1.5718,190.168212890625,11.1673917770386
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,-0.157858908176422,5.32594060897827,2.74000000953674,0.0817096680402756,0.00322314188815653,0.0,4.0,2.71759939193726,-0.000661304569803178,0.0,-0.00161157094407827,4.41421365737915,25.1548881530762,135.160537719727,72.0659980773926,0.0,2.0,0.301774501800537,0.0,0.250435680150986,0.0,29.628,2.1386,83.3389282226562,4.98104953765869
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,-0.36397385597229,0.30969226360321,0.0209999997168779,0.128551125526428,0.239799708127975,1.41421353816986,0.0,2.38400149345398,-0.177006289362907,0.0,0.0592698305845261,3.8998122215271,18.478645324707,175.41731262207,78.0499982833862,0.0,0.0,0.361479014158249,0.0,0.51909738779068,2.0,21.24,0.983,61.7985229492188,4.03526639938354
-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,-0.383938848972321,1.02697956562042,1.1710000038147,0.0465425327420235,0.708250761032104,7.54479265213013,9.0,16.0365314483643,-0.404155343770981,4.0,-0.0678271874785423,12.1161212921143,46.3505439758301,468.037658691406,246.156993865967,0.0,0.0,0.405370086431503,0.0,0.209955886006355,2.0,75.2214,0.812299999999999,74.9970321655273,20.8321361541748
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,-0.302195161581039,0.0571210011839867,2.33400011062622,1.1511381217133e-06,0.194561034440994,6.59753942489624,11.0,4.81484127044678,-0.0550956837832928,2.0,-0.0229310318827629,5.55870962142944,70.0703811645508,-18.904125213623,146.080996513367,,1.0,0.169334128499031,1.0,0.4180548787117,1.0,40.6515,1.9305,191.962585449219,6.61599731445312
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-0.210048526525497,2.2943160533905,2.93799996376038,0.0705824196338654,0.00121357454918325,3.96540641784668,6.0,4.30050945281982,-0.000279268540907651,1.0,-0.000278649618849158,5.09385824203491,31.310245513916,145.960220336914,96.0879974365234,,0.0,0.33853006362915,0.0,0.139904662966728,0.0,35.82,2.249,93.8427734375,6.27103662490845
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,-0.421240419149399,0.255631357431412,1.47300004959106,0.103399440646172,0.0898816660046577,0.0,2.0,4.95228099822998,-0.0312512777745724,0.0,-0.0216246005147696,4.7232346534729,31.0347881317139,213.226486206055,88.0649976730347,0.0,0.0,0.362740844488144,2.0,0.580548107624054,1.0,31.1338,1.335,82.1887283325195,6.62627220153809
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,-0.331501364707947,0.0519384108483791,1.84599995613098,,0.141942262649536,0.0,0.0,,-0.0716133192181587,0.0,-0.044579342007637,7.04849243164062,,,121.525997161865,1.0,0.0,,0.0,,1.0,35.1369,1.4731,,
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,-0.391493380069733,1.43448531627655,-0.814999997615814,0.238431707024574,0.11703085154295,1.0,0.0,1.73761582374573,-0.0255871210247278,0.0,-0.0567383207380772,3.30902099609375,32.990795135498,143.786346435547,66.0389986038208,0.0,0.0,0.490241765975952,0.0,0.517098367214203,2.0,21.5699,-1.3909,97.4234085083008,3.4515426158905
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,-0.170885667204857,9.68703365325928,3.12800002098083,0.0338916592299938,0.00670999940484762,2.82842707633972,4.0,6.24927616119385,-0.00372301391325891,0.0,0.00121886190026999,6.154700756073,30.9040203094482,219.241500854492,96.0879974365234,0.0,0.0,0.363630950450897,2.0,0.1672582924366,0.0,38.862,2.9188,81.0431747436523,8.42813110351562
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,-0.382145196199417,1.02941310405731,2.23699998855591,9.90589277272136e-10,0.181664764881134,5.65685415267944,8.0,3.18833446502686,-0.0240414384752512,4.0,-0.0577391237020493,6.31691455841064,105.274108886719,-61.5117721557617,174.969995498657,0.0,0.0,0.205701306462288,0.0,0.366105407476425,0.0,39.7916,2.4046,245.320404052734,5.52965879440308
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,-0.288695514202118,1.78302609920502,1.81299996376038,0.0603358447551727,0.0506902299821377,5.67623996734619,7.0,5.66964769363403,-0.025633567944169,2.0,-0.00412892922759056,6.51650762557983,31.621524810791,204.381088256836,122.105997085571,,0.0,0.405632793903351,0.0,0.453236699104309,1.0,45.3427,2.4268,84.6305160522461,8.45515060424805
-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,-0.31689265370369,1.28867900371552,3.76999998092651,0.147543668746948,0.53695148229599,5.08435297012329,3.0,5.24142074584961,-0.333634793758392,0.0,0.117190361022949,11.7040605545044,48.5837211608887,329.053009033203,232.149993896484,0.0,2.0,0.444920510053635,0.0,0.204458981752396,4.0,70.202,3.2334,93.9726791381836,11.9696254730225
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,-0.432044297456741,0.0108576398342848,-0.657000005245209,0.0852483808994293,0.231628805398941,0.0,2.0,1.74125981330872,-0.0080125154927373,0.0,-0.100561283528805,2.60153388977051,35.8978309631348,35.4303894042969,64.0469989776611,0.0,0.0,0.28571429848671,0.0,0.5,2.0,15.843,0.42366,125.40845489502,2.68169260025024
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,-0.298583328723907,0.728291571140289,1.84200000762939,0.31791615486145,0.117957569658756,13.6409406661987,2.0,1.83253133296967,-0.025341572239995,0.0,-0.0262378212064505,6.75318336486816,19.4685249328613,251.538345336914,136.108996391296,0.0,0.0,0.373441427946091,0.0,0.507873058319092,1.0,42.052,2.0116,54.1142768859863,5.27166414260864
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,-0.275389701128006,0.486785292625427,2.77900004386902,1.16273895400809e-07,0.0840796306729317,5.11154460906982,9.0,3.45138931274414,-0.00257960730232298,2.0,-0.00837613362818956,5.70700454711914,82.414321899414,-55.9985694885254,153.523996353149,,0.0,0.167884305119514,0.0,0.252347499132156,0.0,40.274,2.7714,217.477279663086,5.52674674987793
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,-0.321188002824783,0.00272484007291496,1.74899995326996,0.000910101400222629,0.103906683623791,5.85380077362061,10.0,4.64398241043091,-0.00255766417831182,3.0,-0.0188367776572704,6.20700454711914,91.0134353637695,-65.7416687011719,167.530996322632,,0.0,0.230084508657455,0.0,0.397027879953384,1.0,44.6864,2.3536,230.390640258789,6.57537698745728
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,-0.332933604717255,0.0197683591395617,0.577000021934509,0.0493548400700092,0.0278645977377892,0.0,3.0,2.85233473777771,0.0015789350727573,0.0,-0.0120510468259454,2.47177743911743,18.3302555084229,97.8869476318359,54.0279989242554,0.0,1.0,0.222222208976746,1.0,0.601848840713501,0.0,15.9525,0.4663,74.3411865234375,3.53597283363342
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-0.385816127061844,0.674040973186493,1.35500001907349,2.44106900026964e-07,0.22220940887928,7.48569059371948,9.0,3.28574848175049,-0.068333700299263,3.0,0.0103888707235456,5.79875659942627,61.7641334533691,-15.277663230896,151.527996063232,,1.0,0.154726535081863,1.0,0.4108926653862,1.0,38.5043,1.8581,179.593856811523,5.83336544036865
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,-0.363887339830399,8.94608116149902,4.19799995422363,0.0256592724472284,0.0296331718564034,0.0,0.0,17.0736179351807,-0.0120891109108925,0.0,-0.00252518872730434,7.94131135940552,15.0493154525757,416.976440429688,134.116996765137,0.0,0.0,0.595378518104553,0.0,0.404318630695343,1.0,52.4991,2.369,31.3711261749268,18.3437690734863
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,-0.406575083732605,0.716562271118164,2.35999989509583,0.0851192995905876,0.094791166484356,2.64805960655212,2.0,6.61627006530762,-0.0441078767180443,0.0,-0.00416907155886292,5.9303412437439,37.4623870849609,190.625839233398,112.086997032166,0.0,0.0,0.344465553760529,0.0,0.46796640753746,1.0,38.9818,1.5608,97.2653503417969,8.56173038482666
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,-0.363891303539276,14.8610248565674,5.90500020980835,0.0185929499566555,0.0296331718564034,0.0,0.0,26.5186042785645,-0.0120891109108925,0.0,-0.00252518872730434,10.0626316070557,28.9383926391602,494.974090576172,170.149995803833,0.0,0.0,0.49438065290451,0.0,0.338333487510681,1.0,66.3501,3.5393,48.8301010131836,27.9485416412354
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,-0.360675722360611,0.0402804911136627,4.78200006484985,0.080653615295887,0.17431016266346,10.1704950332642,16.0,9.80532932281494,-0.0481340959668159,3.0,-0.0235756859183311,8.36811065673828,123.612800598145,82.7076950073242,206.135994911194,0.0,0.0,0.251774698495865,0.0,0.336067259311676,0.0,61.78,3.9103,228.790374755859,12.1831712722778
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-0.405012279748917,0.0495062507688999,0.763000011444092,0.142610043287277,0.0844352319836617,0.0,2.0,3.01968765258789,-0.0301410686224699,0.0,-0.0126671520993114,4.73167085647583,27.028715133667,116.170150756836,88.0649976730347,0.0,0.0,0.30588686466217,0.0,0.565056145191193,1.0,29.7478,0.7806,90.7816162109375,5.09033346176147
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,-0.363880038261414,1.59516894817352,0.783999979496002,0.128075003623962,0.0296331718564034,0.0,0.0,3.1943895816803,-0.0120891099795699,0.0,-0.0025251773186028,3.69867062568665,32.1573371887207,177.672088623047,62.0509986877441,0.0,0.0,0.337887972593307,0.0,0.662882149219513,1.0,24.7971,0.0284,89.9383316040039,4.57967853546143
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-0.152127146720886,5.33055734634399,2.32200002670288,1.1316132475514e-09,0.0329069122672081,4.29827976226807,6.0,2.61142897605896,-0.00684474408626556,2.0,-0.0162376016378403,7.23732328414917,90.9132766723633,-95.3234481811523,231.873996734619,,0.0,0.318302422761917,0.0,0.248176291584969,0.0,41.842,3.2116,238.364181518555,4.74266910552979
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,-0.112350940704346,0.51609855890274,3.68799996376038,0.280465096235275,0.031667448580265,0.0,0.0,0.869744718074799,-0.0237505864351988,0.0,0.00791686214506626,8.1837387084961,90.5752716064453,-230.095809936523,392.722997665405,0.0,0.0,0.457309484481812,0.0,0.333333343267441,0.0,45.848,2.575,277.970397949219,2.41743540763855
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,-0.345596790313721,1.26202750205994,0.976999998092651,0.13002473115921,0.221600770950317,0.0,3.0,2.15077495574951,-0.0728827565908432,0.0,-0.110800169408321,4.29235076904297,65.3906478881836,-122.360076904297,124.933997154236,0.0,1.0,0.222222238779068,0.0,0.385570347309113,2.0,25.8495,1.3254,213.977783203125,3.46872210502625
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,-0.393833637237549,0.301950246095657,0.34400001168251,0.146219983696938,0.237268537282944,2.30940103530884,0.0,2.63348317146301,-0.104425899684429,0.0,-0.124974563717842,5.47716236114502,12.6476411819458,223.885055541992,102.071997642517,0.0,0.0,0.499173909425735,0.0,0.490729004144669,2.0,31.2876,0.9262,41.2738037109375,5.12260627746582
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,-0.358125895261765,2.96390652656555,2.77500009536743,0.203888431191444,0.0251940470188856,0.0,0.0,3.78269457817078,-0.00602218974381685,0.0,-0.00643761642277241,7.28445720672607,26.2862796783447,241.255722045898,110.094997406006,0.0,0.0,0.494114696979523,0.0,0.487777382135391,1.0,43.1731,1.4431,69.2272186279297,6.55675840377808
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,-0.382980108261108,0.00214368989691138,0.58899998664856,0.0111883394420147,0.351640582084656,7.06555128097534,10.0,4.3704047203064,-0.154692515730858,3.0,-0.0545608550310135,6.07311105728149,47.5913352966309,96.625114440918,144.08499622345,,1.0,0.105262592434883,1.0,0.326055943965912,1.0,40.0463,1.2133,131.98210144043,7.55730628967285
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,-0.374627113342285,2.62828946113586,1.21899998188019,0.0232419706881046,0.173288702964783,5.55315780639648,9.0,4.77161550521851,-0.121180921792984,3.0,0.0598193369805813,6.837721824646,66.7619247436523,30.9599056243896,161.546996116638,,0.0,0.279105126857758,1.0,0.398723244667053,2.0,46.9698,2.8662,175.128479003906,7.75237989425659
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,-0.201537132263184,7.52185487747192,3.25799989700317,0.0299555603414774,0.00474509876221418,5.85380077362061,6.0,4.9505467414856,-0.000931941729504615,3.0,-0.00120459171012044,6.23205089569092,23.0393486022949,197.207977294922,108.098997116089,,0.0,0.285712242126465,0.0,0.134284555912018,0.0,40.653,2.6118,68.8096466064453,7.49358177185059
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,-0.312032699584961,1.1972736120224,1.61099994182587,0.0572322569787502,0.272491365671158,2.37841415405273,5.0,7.34080743789673,-0.18455383181572,0.0,0.077339380979538,5.88541078567505,48.9499626159668,197.251541137695,116.074996948242,0.0,2.0,0.37943434715271,1.0,0.385390371084213,2.0,35.994,1.3716,114.719863891602,9.048828125
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,-0.339882403612137,1.36960208415985,2.72900009155273,0.0320355407893658,0.270854264497757,1.34123075008392,3.0,11.8682384490967,-0.165358111262321,0.0,0.0505840219557285,6.8520302772522,37.9661521911621,290.196380615234,128.085996627808,0.0,1.0,0.53840833902359,0.0,0.377485722303391,2.0,40.775,2.1298,83.1636123657227,13.1674776077271
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,-0.275414317846298,0.00868623983114958,2.5699999332428,1.31214585508133e-06,0.114684239029884,5.65685415267944,12.0,4.8455286026001,0.00378092029131949,2.0,-0.0181348770856857,5.83682155609131,85.8980941772461,-112.170883178711,164.075996398926,,0.0,0.148022904992104,0.0,0.203294321894646,0.0,44.086,2.5494,237.172927856445,6.67088174819946
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,-0.195917189121246,2.28856372833252,2.7739999294281,0.123527929186821,0.0603084452450275,0.0,0.0,2.2651891708374,-0.0199051816016436,0.0,0.00153926759958267,6.04924249649048,51.9757652282715,-0.132372319698334,195.840997695923,0.0,0.0,0.545347273349762,0.0,0.464115828275681,0.0,32.205,2.1663,161.240676879883,3.50309109687805
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,-0.294051349163055,0.534214794635773,-0.24600000679493,0.0287348572164774,0.203130811452866,4.29827976226807,8.0,4.10083770751953,-0.0719456821680069,1.0,-0.0165916122496128,5.16486310958862,35.2859382629395,101.476181030273,114.082997322083,0.0,2.0,0.145694270730019,0.0,0.470096230506897,2.0,34.2415,1.2842,109.858757019043,6.03066730499268
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-0.376168370246887,0.233965694904327,0.757000029087067,0.0915016606450081,0.147537589073181,0.0,3.0,1.64504504203796,-0.0772636160254478,0.0,0.0034948168322444,2.97716236114502,12.4938106536865,182.867965698242,64.0429983139038,0.0,1.0,0.363595128059387,2.0,0.838823616504669,1.0,18.708,1.2796,45.589900970459,3.14102029800415
-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,-0.312787026166916,0.0384944416582584,3.22399997711182,0.0430682487785816,0.543782472610474,11.8791465759277,12.0,16.6854972839355,-0.37078720331192,2.0,0.163005366921425,12.1850347518921,182.205154418945,170.925933837891,256.171993255615,0.0,2.0,0.417568773031235,0.0,0.19098873436451,4.0,76.823,3.6004,262.110382080078,22.3878345489502
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,-0.315185248851776,1.11957561969757,0.310999989509583,0.0088572045788169,0.375940561294556,8.04132747650146,11.0,7.85875272750854,-0.224324896931648,2.0,0.0857033133506775,6.57311105728149,66.4234924316406,52.2173347473145,154.103996276855,,1.0,0.105273574590683,0.0,0.311341047286987,3.0,42.4965,1.34488,169.653518676758,9.5388069152832
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,-0.303302735090256,3.3441436290741,1.37399995326996,0.0970145612955093,0.890281796455383,2.83482241630554,10.0,6.81440734863281,-0.734475255012512,0.0,0.798027396202087,9.51802349090576,83.1813430786133,176.732070922852,218.099994659424,1.0,0.0,0.365575730800629,0.0,0.167289659380913,7.0,52.905,1.7579,164.486129760742,11.1237840652466
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,-0.302008122205734,1.03836095333099,1.32000005245209,0.0228554345667362,0.34550267457962,5.85380077362061,7.0,3.5031566619873,-0.187499850988388,3.0,0.0828855559229851,5.82125902175903,71.5280151367188,-82.1942749023438,174.075994491577,,0.0,0.127273827791214,0.0,0.278384417295456,1.0,35.8144,2.4267,210.775405883789,6.14724206924438
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,-0.344655632972717,3.47300505638123,1.90900003910065,0.0520888902246952,0.152803882956505,6.83080291748047,9.0,4.0478982925415,-0.0610834360122681,3.0,0.0195788647979498,6.94705104827881,106.854675292969,-75.4628372192383,184.988995552063,,1.0,0.278309732675552,0.0,0.352715224027634,2.0,45.9195,2.8768,250.777877807617,6.33299589157104
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,-0.36390745639801,0.950625002384186,0.215000003576279,0.166717976331711,0.0296333432197571,0.0,0.0,1.89593899250031,-0.0120881423354149,0.0,-0.00252103852108121,2.99156379699707,7.69327449798584,176.460906982422,50.0399990081787,0.0,0.0,0.33165043592453,0.0,0.741925239562988,1.0,20.1801,-0.3617,31.9951572418213,3.31937837600708
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,-0.360410183668137,2.74034905433655,1.49300003051758,0.0164494551718235,0.0804126188158989,5.85380077362061,7.0,3.58141374588013,-0.0270430836826563,3.0,-0.00135584606323391,5.81315803527832,45.8434906005859,23.2268009185791,135.52899646759,,0.0,0.125000044703484,0.0,0.560090601444244,0.0,37.8538,2.354,145.703903198242,5.96849679946899
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,-0.383152961730957,1.57954621315002,1.54799997806549,0.0202810689806938,0.141830280423164,5.85380077362061,11.0,3.97883200645447,0.00111918337643147,3.0,-0.0298900306224823,5.52032470703125,64.8594360351562,-9.8908462524414,148.076996803284,,0.0,0.132202699780464,0.0,0.360040187835693,1.0,41.3412,1.4058,182.572219848633,6.57262706756592
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,-0.419866919517517,1.40896904468536,-1.27499997615814,0.162393718957901,0.127010121941566,0.0,0.0,1.7149076461792,-0.0337489172816277,0.0,-0.0580213516950607,2.43877744674683,11.9419021606445,141.188034057617,54.0279989242554,0.0,0.0,0.350760400295258,0.0,0.545916140079498,2.0,16.9749,-1.7794,49.6549186706543,2.97062230110168
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,-0.389826655387878,2.75427222251892,2.61899995803833,0.063328318297863,0.0722743794322014,4.44554471969604,6.0,7.70603322982788,-0.0152219869196415,1.0,-0.0169625096023083,7.74817848205566,42.8417854309082,194.989944458008,148.119996070862,,0.0,0.37044495344162,0.0,0.453823357820511,1.0,51.0608,2.3901,105.515960693359,10.0124683380127
-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,-0.313240438699722,0.910116016864777,2.92600011825562,0.0147334123030305,0.547123789787292,5.05460739135742,8.0,25.1021995544434,-0.360617637634277,0.0,0.186753869056702,10.0303344726562,93.7702407836914,266.030456542969,208.127994537354,0.0,2.0,0.463201403617859,2.0,0.216476455330849,4.0,60.874,2.2292,160.005935668945,26.5375347137451
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.284379482269287,2.68304395675659,3.35999989509583,0.0666649714112282,0.550389409065247,0.0,5.0,11.0140581130981,-0.579319775104523,0.0,0.583196222782135,11.6681098937988,60.336597442627,352.295959472656,239.10199546814,0.0,0.0,0.348858267068863,0.0,0.186916083097458,4.0,70.1865,4.5446,106.670265197754,15.5475292205811
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,-0.345452636480331,0.0837523564696312,2.61700010299683,0.0204511098563671,0.142325967550278,3.94154000282288,7.0,10.6684427261353,-0.0705810636281967,1.0,-0.0114163802936673,6.91631984710693,36.6289939880371,228.286026000977,136.108996391296,,0.0,0.319963276386261,0.0,0.467953950166702,0.0,46.845,2.8655,89.8014144897461,12.2850580215454
-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,-0.33541065454483,3.32734084129333,2.31599998474121,0.0688333660364151,0.263285994529724,6.4474196434021,10.0,8.89293193817139,-0.211180791258812,3.0,0.164931923151016,9.34147834777832,109.7783203125,25.3687362670898,223.017994880676,1.0,0.0,0.440270453691483,0.0,0.294774770736694,3.0,59.8728,3.1005,228.02799987793,11.2138376235962
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,-0.324065566062927,0.0536385588347912,0.785000026226044,0.0613642819225788,0.0781053677201271,5.18735837936401,6.0,6.32292079925537,-0.0343853570520878,2.0,-0.00732326786965132,5.88637113571167,35.1302337646484,197.45964050293,110.094997406006,0.0,1.0,0.365171402692795,0.0,0.522183895111084,1.0,38.352,1.9524,92.0635528564453,8.03280735015869
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,-0.218639343976974,0.875721633434296,2.45600008964539,0.198451146483421,0.0883312448859215,0.0,0.0,2.39435410499573,-0.0346587747335434,0.0,-0.00149221054743975,5.09621381759644,47.5437927246094,73.8790664672852,118.949996948242,0.0,0.0,0.416027843952179,0.0,0.421117931604385,0.0,30.674,2.2442,136.813934326172,4.03249406814575
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,-0.390878975391388,2.38795208930969,2.27999997138977,0.185247108340263,0.154891967773438,0.0,0.0,3.51921033859253,-0.0497996956110001,0.0,-0.0458194985985756,6.82246208190918,15.9297466278076,264.099945068359,112.086997032166,0.0,0.0,0.436584770679474,0.0,0.662963390350342,1.0,38.477,2.354,44.9892997741699,6.34766054153442
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,-0.363753885030746,3.11381316184998,-0.984000027179718,0.141875013709068,0.061121940612793,0.0,0.0,2.78389286994934,-0.0200450010597706,0.0,0.00138093659188598,3.27602076530457,35.7833442687988,156.888656616211,64.0469989776611,0.0,0.0,0.352579265832901,0.0,0.471571564674377,2.0,24.3952,-2.1397,100.169548034668,4.16872453689575
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,-0.383063018321991,0.306362241506577,2.46499991416931,0.00174660759512335,0.184786841273308,5.85380077362061,13.0,4.877685546875,0.0112488958984613,3.0,-0.0279140081256628,6.20668458938599,84.2495727539062,-98.6071701049805,180.074995994568,,0.0,0.133138969540596,0.0,0.38908514380455,0.0,45.7508,2.255,231.370193481445,6.94213581085205
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,-0.381922960281372,0.00214368989691138,1.01800000667572,0.0276177823543549,0.355402946472168,6.23320865631104,10.0,4.86746644973755,-0.1446892619133,3.0,-0.0412480942904949,6.07311105728149,52.3971672058105,115.972961425781,144.08499622345,,1.0,0.273215532302856,1.0,0.314166814088821,1.0,40.0463,1.2133,135.442733764648,7.37038087844849
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,-0.436739772558212,6.10682964324951,5.40500020980835,0.0841622054576874,0.09846381098032,0.0,1.0,5.55314302444458,-0.0162158533930779,0.0,-0.0282709784805775,9.01828098297119,49.2095489501953,301.963531494141,158.138996124268,0.0,0.0,0.501441061496735,0.0,0.330121904611588,1.0,57.457,4.43088,98.5885467529297,10.3536825180054
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-0.132697328925133,0.00217155995778739,2.89400005340576,1.00120615798005e-07,0.0571355521678925,3.04182171821594,9.0,3.35602617263794,0.000768145197071135,1.0,-0.0163359250873327,4.65046167373657,55.3973007202148,-6.0390739440918,118.070997238159,,0.0,0.170686572790146,0.0,0.254671931266785,0.0,35.264,2.118,167.945724487305,5.26888179779053
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,-0.377137184143066,1.06523036956787,1.05999994277954,0.178279161453247,0.0841188654303551,0.5,2.0,2.71967220306396,-0.0306092798709869,0.0,-0.0112728346139193,5.6019139289856,57.9776496887207,104.630195617676,100.0759973526,0.0,0.0,0.488272577524185,0.0,0.527730345726013,1.0,34.2948,1.0266,146.101104736328,5.42808151245117
-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,-0.347178131341934,,2.61400008201599,,0.345757186412811,4.22385740280151,8.0,,-0.207821100950241,0.0,0.177105411887169,10.2650566101074,,,224.199996948242,0.0,2.0,,0.0,,4.0,61.9617,1.7742,,
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,-0.264014035463333,0.534068644046783,1.79499995708466,2.55329979381713e-07,0.0791390165686607,9.02609539031982,12.0,6.53063774108887,-0.0437047258019447,2.0,0.000798790482804179,6.64336585998535,87.3201675415039,94.2868194580078,146.127996444702,,2.0,0.6037238240242,0.0,0.398590117692947,1.0,49.673,2.7486,186.70361328125,8.81284809112549
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,-0.363883316516876,4.52412891387939,2.4909999370575,0.061009593307972,0.0296331718564034,0.0,0.0,8.29980182647705,-0.0120891109108925,0.0,-0.00252518872730434,5.81999111175537,12.3493804931641,301.194580078125,98.0839977264404,0.0,0.0,0.389856696128845,0.0,0.502277791500092,1.0,38.6481,1.1987,33.5341453552246,9.76993083953857
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,-0.1925930082798,2.30493116378784,2.09899997711182,0.0819931551814079,0.0772592276334763,0.0,2.0,2.37828516960144,-0.0332078598439693,0.0,0.0113530382514,4.12959432601929,51.5951538085938,-13.9414396286011,106.938997268677,0.0,1.0,0.24921777844429,2.0,0.476484477519989,0.0,25.713,1.9777,164.139419555664,3.40787982940674
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,-0.359957218170166,0.0116208400577307,1.19900000095367,0.0455485992133617,0.334244310855865,6.83080291748047,10.0,7.23887252807617,-0.120324537158012,3.0,-0.0198374856263399,6.99576091766357,52.5064163208008,147.863128662109,156.095995903015,,0.0,0.26756164431572,0.0,0.332659155130386,1.0,44.6633,1.6034,129.22590637207,9.4483003616333
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,-0.380768597126007,0.165160953998566,1.34200000762939,0.0109450221061707,0.373808860778809,6.60385465621948,10.0,4.56174755096436,-0.150770723819733,4.0,-0.0715376883745193,7.95972204208374,69.5564193725586,9.10396766662598,223.988995552063,,1.0,0.105255775153637,1.0,0.311620384454727,1.0,47.7463,1.9758,184.227066040039,7.74075746536255
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,-0.359632253646851,2.28070402145386,2.125,0.0162337571382523,0.308171808719635,11.4499855041504,16.0,11.3785829544067,-0.16556915640831,3.0,0.0665507242083549,8.45986270904541,95.0146102905273,82.8752212524414,204.139994621277,,1.0,0.111463487148285,0.0,0.269535571336746,1.0,59.5073,2.6114,198.22541809082,13.843789100647
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-0.34482878446579,0.764050781726837,1.067999958992,0.0307674221694469,0.145050957798958,6.6689920425415,7.0,4.07902717590332,-0.0684775412082672,2.0,-0.00928083527833223,5.13186311721802,57.5844535827637,109.826072692871,112.086997032166,,0.0,0.235267400741577,0.0,0.604933142662048,0.0,36.214,2.4328,144.433227539062,6.04981565475464
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-0.302466452121735,0.426539599895477,0.926999986171722,0.0155041143298149,0.0168173983693123,5.65685415267944,7.0,4.74404191970825,-0.00572856608778238,2.0,-0.0038037549238652,4.88675117492676,33.6402740478516,139.616760253906,98.0839977264404,,0.0,0.137062802910805,0.0,0.507396936416626,1.0,35.5914,1.5772,99.4030685424805,6.45848846435547
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,-0.385130971670151,0.00861184019595385,0.936999976634979,0.0363649465143681,0.398556590080261,6.83080291748047,11.0,6.94942760467529,-0.212508544325829,3.0,0.112766079604626,6.44297456741333,58.3711929321289,63.7938270568848,160.083995819092,,1.0,0.173458635807037,0.0,0.262844502925873,2.0,41.1111,0.8844,155.632278442383,9.10290145874023
-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,-0.325482547283173,6.51474571228027,3.13299989700317,0.121299624443054,0.280054688453674,6.29469060897827,10.0,8.76408863067627,-0.258700877428055,2.0,0.197142720222473,9.61207675933838,55.1927490234375,253.286422729492,190.136995315552,,0.0,0.504485666751862,0.0,0.262967467308044,2.0,61.7578,2.9067,114.459159851074,11.7474012374878
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,-0.302652716636658,0.0589518398046494,0.119000002741814,0.0209700837731361,0.138882786035538,6.4474196434021,9.0,5.47159719467163,-0.0349896587431431,2.0,-0.027365155518055,5.79499959945679,44.1603698730469,94.9569549560547,126.093997001648,,0.0,0.127626746892929,0.0,0.384555906057358,2.0,40.8589,1.4714,126.739120483398,7.57211971282959
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-0.31220817565918,0.0743652880191803,0.601000010967255,0.0202746018767357,0.287610024213791,7.73231601715088,10.0,9.75428295135498,-0.189837872982025,2.0,0.0801753774285316,6.91035461425781,48.298770904541,171.863372802734,154.103996276855,,1.0,0.236314982175827,0.0,0.284440249204636,3.0,46.8109,1.4455,118.265197753906,11.7008352279663
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,-0.302118569612503,0.255328088998795,2.4300000667572,2.55532177106943e-06,0.223125174641609,7.48569059371948,11.0,4.2024359703064,-0.0529836043715477,3.0,0.0025620695669204,6.61525297164917,116.855857849121,-81.3017349243164,181.533995628357,,1.0,0.195063039660454,1.0,0.389370679855347,1.0,45.6615,2.5839,262.897186279297,6.63510513305664
-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,-0.247221350669861,,2.18499994277954,,0.264795362949371,4.74510288238525,9.0,,-0.138900905847549,1.0,0.0180205646902323,4.29499959945679,,,116.074996948242,,1.0,,0.0,,2.0,31.459,0.0501,,
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,-0.361151725053787,0.971604466438293,0.675000011920929,0.199881240725517,0.0270461514592171,1.0,0.0,2.09046936035156,-0.00855119153857231,0.0,-0.00479202764108777,3.86180734634399,20.455114364624,221.107421875,62.0509986877441,0.0,0.0,0.49343866109848,0.0,0.679154396057129,1.0,24.7751,0.0268000000000002,59.9754257202148,3.95554256439209
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,-0.302103966474533,0.0571210011839867,2.54500007629395,0.0163397714495659,0.198114588856697,5.67623996734619,11.0,3.3399875164032,-0.0441579595208168,2.0,0.00398724107071757,5.55870962142944,70.1829986572266,7.80312728881836,146.080996513367,,1.0,0.17242394387722,1.0,0.39520263671875,1.0,40.6515,1.9305,185.386627197266,6.02384948730469
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,-0.172599121928215,6.69360399246216,2.36199998855591,0.0180392805486917,0.0567921362817287,5.85380077362061,6.0,3.80923247337341,-0.0130182961001992,3.0,-0.0301889162510633,6.49983787536621,61.0746459960938,-29.0571804046631,154.982995986938,0.0,0.0,0.133333384990692,0.0,0.273102194070816,0.0,41.199,3.3018,182.164535522461,5.80135536193848
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,-0.293962955474854,4.2435998916626,2.34200000762939,0.0574624985456467,0.213363349437714,5.08567523956299,8.0,4.84216737747192,-0.0360704883933067,4.0,-0.0591859854757786,8.46462917327881,107.690521240234,-89.1907501220703,218.445994377136,0.0,0.0,0.229858532547951,0.0,0.38729339838028,1.0,51.4765,3.8494,255.412353515625,7.10042238235474
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,-0.38516291975975,3.59405755996704,3.85199999809265,0.0415826551616192,0.121041655540466,2.07099652290344,1.0,13.6404571533203,-0.0234891343861818,0.0,-0.0351925380527973,7.85799598693848,30.4244594573975,346.998626708984,136.108996391296,0.0,0.0,0.376120895147324,0.0,0.436604499816895,1.0,48.674,3.326,64.0407028198242,15.1617431640625
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,-0.385485857725143,0.317081600427628,1.31400001049042,0.087953120470047,0.157259330153465,5.55315780639648,10.0,3.66194248199463,-0.0620666518807411,2.0,0.0165683850646019,5.20382833480835,66.7003936767578,20.0206832885742,130.081996917725,,1.0,0.195365905761719,0.0,0.304292470216751,2.0,37.5643,1.2756,177.68376159668,6.03060579299927
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,-0.406800657510757,0.0999824404716492,-0.231000006198883,0.0683125704526901,0.110649704933167,0.0,2.0,2.37296271324158,-0.0633222535252571,0.0,0.00563787436112761,2.23167061805725,53.0971946716309,-41.8556594848633,52.0319986343384,0.0,0.0,0.274824053049088,0.0,0.662332355976105,1.0,15.9188,-0.3881,173.736968994141,3.18349146842957
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,-0.385328590869904,0.821379661560059,1.65199995040894,0.0160925760865211,0.332711815834045,6.5518536567688,10.0,7.87371730804443,-0.188510850071907,2.0,0.0865993350744247,6.78021812438965,58.4855194091797,92.992446899414,156.095995903015,,1.0,0.174644827842712,0.0,0.307228475809097,2.0,44.0633,1.5689,149.330078125,9.84845161437988
-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,-0.385532915592194,6.27151870727539,7.24399995803833,0.1683239787817,0.0759923309087753,9.32338905334473,2.0,8.25395679473877,-0.0219053737819195,0.0,-0.0146848103031516,14.5432252883911,47.3417472839355,410.049652099609,256.218993186951,0.0,2.0,0.507878661155701,1.0,0.293146342039108,1.0,91.1478,5.5024,82.3650360107422,13.6337881088257
-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,-0.344098448753357,,3.46499991416931,,0.114621914923191,3.04182171821594,7.0,,-0.0831901207566261,1.0,0.0192621946334839,9.43906593322754,,,122.105997085571,,0.0,,0.0,,0.0,46.008,1.8833,,
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,-0.328877925872803,1.18265628814697,-1.30900001525879,0.200376287102699,0.19924034178257,0.0,0.0,3.03352856636047,-0.104994580149651,0.0,-0.105872131884098,5.76720476150513,13.7250537872314,263.164398193359,114.08699798584,1.0,0.0,0.579501986503601,0.0,0.349363148212433,3.0,36.3506,-1.1714,39.9964027404785,5.78156518936157
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,-0.143226534128189,13.2059564590454,4.4520001411438,0.155406355857849,0.195325762033463,0.0,4.0,3.37241816520691,-0.0433839522302151,0.0,-0.0667404532432556,8.80336093902588,124.363464355469,-345.631042480469,260.761993408203,0.0,2.0,0.46607369184494,0.0,0.183313235640526,0.0,49.17,4.7574,350.31689453125,5.24443912506104
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,-0.30733922123909,5.20843696594238,1.80599999427795,0.0904033333063126,0.273807913064957,5.66530609130859,6.0,9.77006149291992,-0.19857931137085,1.0,0.113355398178101,7.61746168136597,82.9755401611328,129.19450378418,164.118995666504,,2.0,0.312854081392288,0.0,0.3036068379879,2.0,51.052,2.3059,173.931762695312,12.1901369094849
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-0.39399915933609,0.0943718403577805,0.266000002622604,0.169725298881531,0.144259199500084,0.0,0.0,1.26154816150665,-0.0369667001068592,0.0,-0.0696160346269608,2.99532055854797,25.4220485687256,47.5237731933594,75.4739980697632,0.0,0.0,0.359048396348953,0.0,0.697343468666077,1.0,17.8058,0.2175,101.486518859863,2.496985912323
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,-0.211758151650429,1.96953153610229,2.08200001716614,6.43662290134017e-10,0.0,0.0,6.0,2.02867126464844,0.0,0.0,0.0,3.46410155296326,28.8726940155029,76.5774993896484,72.0659980773926,,0.0,0.515548586845398,0.0,0.16666667163372,0.0,26.442,1.6866,102.522605895996,4.05732011795044
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.356754779815674,4.83296251296997,2.99399995803833,4.98444396868081e-10,0.114106245338917,5.11154460906982,7.0,3.17953610420227,-0.0149421878159046,4.0,-0.0450074598193169,9.4937973022461,109.333671569824,-188.477172851562,327.776995658875,,0.0,0.391183525323868,0.0,0.518916308879852,0.0,51.2068,3.6797,285.62939453125,5.57642984390259
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-0.2876997590065,4.6302433013916,2.26600003242493,0.0984871536493301,0.12397638708353,11.7705345153809,14.0,7.86383056640625,-0.0403015948832035,2.0,-0.018432579934597,7.68175077438354,78.0882034301758,94.7380142211914,172.141995429993,0.0,0.0,0.503200113773346,0.0,0.33417209982872,1.0,56.3165,2.9176,175.325698852539,10.3943214416504
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,-0.31593582034111,0.266565680503845,2.62400007247925,0.0539740882813931,0.268475741147995,2.30526971817017,3.0,10.9048271179199,-0.166817396879196,0.0,0.0585951693356037,6.8520302772522,48.5693855285645,259.942932128906,128.085996627808,0.0,1.0,0.449306905269623,0.0,0.375631362199783,2.0,40.775,2.1298,103.856910705566,12.6063795089722
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,-0.149546504020691,7.0639009475708,3.41100001335144,0.17827020585537,0.0244091507047415,0.0,0.0,4.59343147277832,-0.00873476453125477,0.0,-0.00707833096385002,8.22474479675293,31.5220108032227,229.959121704102,128.154998779297,0.0,0.0,0.559531450271606,0.0,0.32842031121254,0.0,47.097,3.3166,80.5901947021484,7.44055223464966
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,-0.34601041674614,0.0262764096260071,0.460999995470047,0.0197766050696373,0.57926207780838,8.09800910949707,13.0,11.6667966842651,-0.393903344869614,3.0,0.214499562978745,8.4423942565918,66.9540863037109,191.934280395508,198.112995147705,,2.0,0.261620342731476,0.0,0.199860855937004,5.0,53.5334,0.842,141.171035766602,13.9511137008667
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,-0.35136878490448,1.03571331501007,1.87999999523163,0.0704597383737564,0.191857397556305,1.80720400810242,3.0,6.44729042053223,-0.0930832847952843,0.0,0.00166334968525916,5.18388891220093,28.1931972503662,170.637252807617,104.063997268677,0.0,1.0,0.608396947383881,0.0,0.406344592571259,2.0,29.8355,0.3166,83.5009613037109,7.70158386230469
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,-0.389563649892807,0.606996834278107,1.51699995994568,0.179350942373276,0.070335641503334,0.0,0.0,2.96496176719666,-0.0165177080780268,0.0,-0.0177779365330935,5.36142730712891,13.6586685180664,209.942092895508,88.0649976730347,0.0,0.0,0.502746939659119,0.0,0.643463611602783,1.0,31.2058,1.5574,45.412712097168,5.1540675163269
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,-0.421716451644897,2.40064024925232,1.9889999628067,0.05625881254673,0.0834003686904907,0.0,0.0,6.77042150497437,-0.0336307436227798,0.0,-0.00744553282856941,4.98274755477905,26.8669261932373,267.500030517578,88.0649976730347,0.0,0.0,0.571383416652679,0.0,0.607556700706482,1.0,31.2278,1.559,66.9372863769531,7.94303369522095
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,-0.339879035949707,0.0737122520804405,0.663999974727631,0.0601187683641911,0.27106586098671,0.5,3.0,4.4611930847168,-0.165058046579361,0.0,0.0493601150810719,4.02360343933105,25.1053237915039,167.667434692383,80.0419979095459,0.0,1.0,0.428512752056122,0.0,0.507239401340485,2.0,22.307,0.5694,77.7062377929688,5.62419986724854
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,-0.384554028511047,0.23078416287899,0.731000006198883,0.190679043531418,0.120105996727943,0.0,1.0,2.07091641426086,-0.0240783374756575,0.0,-0.0323649272322655,4.48559856414795,17.8774108886719,143.909881591797,76.0539979934692,0.0,0.0,0.370769321918488,0.0,0.718521237373352,1.0,25.519,1.2314,65.1812362670898,4.16307163238525
-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,-0.302646368741989,1.33888041973114,-0.279000014066696,,0.426204115152359,6.88320255279541,6.0,,-0.297101676464081,1.0,0.0765573084354401,9.9805326461792,,,148.123996734619,1.0,0.0,,0.0,,6.0,47.5849,2.0004,,
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,-0.318528324365616,0.00125315994955599,2.2409999370575,0.104942262172699,0.337454110383987,7.06555128097534,12.0,5.7219352722168,-0.197711333632469,2.0,0.0887116268277168,6.88960790634155,81.2725830078125,4.72979879379272,174.090995788574,,1.0,0.337022989988327,0.0,0.320595443248749,2.0,46.6035,1.9046,200.405471801758,8.00532150268555
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-0.421305805444717,1.58911240100861,2.85500001907349,0.07172791659832,0.0831926763057709,3.49413561820984,0.0,5.87760972976685,-0.0340108722448349,0.0,-0.00637883879244328,6.56009769439697,30.7385749816895,264.052276611328,112.086997032166,0.0,0.0,0.35377237200737,0.0,0.525565028190613,1.0,40.3918,2.1951,74.4398193359375,8.54881191253662
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,-0.385164618492126,6.10979509353638,4.98999977111816,0.0298453364521265,0.121041655540466,2.17015647888184,1.0,19.5585842132568,-0.0234891343861818,0.0,-0.0351925380527973,9.27220916748047,49.991813659668,364.156646728516,160.130995750427,0.0,0.0,0.395486861467361,0.0,0.377928704023361,1.0,57.908,4.1062,91.3999633789062,21.0737552642822
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,-0.360430359840393,3.48120975494385,3.28699994087219,0.156088009476662,0.0558780655264854,6.01988220214844,7.0,4.96545600891113,-0.0179907437413931,2.0,-0.0117741152644157,7.96372127532959,35.761547088623,198.591293334961,148.119996070862,,0.0,0.430959016084671,0.0,0.444610953330994,0.0,51.4238,3.0798,92.990463256836,8.18812561035156
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,-0.210814878344536,6.12859535217285,2.72199988365173,0.0299050901085138,0.0492447651922703,7.41257619857788,8.0,5.60756826400757,-0.0244551934301853,2.0,-0.000940461060963571,6.43485832214355,65.6268005371094,41.4034080505371,143.551996231079,,1.0,0.130675837397575,1.0,0.278834581375122,0.0,46.09,3.0684,171.089340209961,7.92162132263184
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.358296006917953,1.54853141307831,2.42199993133545,2.68112421153432e-09,0.161750257015228,6.60385465621948,9.0,3.97970604896545,-0.0373349040746689,4.0,-0.0306542292237282,9.6200532913208,119.93212890625,-149.993789672852,367.890995979309,,0.0,0.268323808908463,0.0,0.477038651704788,1.0,58.2558,2.47308,285.232574462891,6.31214570999146
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,-0.302478641271591,1.03836095333099,1.32000005245209,0.0213785860687494,0.348640501499176,5.85380077362061,7.0,4.25874662399292,-0.179146513342857,3.0,0.0890256240963936,5.82125902175903,90.7214050292969,-41.2573890686035,174.075994491577,,0.0,0.129190504550934,0.0,0.274702072143555,1.0,35.8144,2.4267,223.544479370117,6.60678768157959
-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,-0.410298824310303,18.5795478820801,4.0939998626709,0.0863917246460915,0.182835400104523,7.58543252944946,13.0,6.59869480133057,0.00676719145849347,4.0,-0.0217955131083727,14.8610677719116,106.344146728516,36.5536499023438,228.11899471283,,0.0,0.255085617303848,0.0,0.328552484512329,0.0,64.4568,3.7685,221.63330078125,10.3680601119995
-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,-0.301382839679718,0.413191825151443,3.64199995994568,,0.149913445115089,7.00166988372803,6.0,,-0.0812104940414429,1.0,-0.00811877008527517,8.18002986907959,,,148.123996734619,0.0,1.0,,0.0,,2.0,45.0881,0.9952,,
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,-0.361754268407822,2.18034744262695,-1.34200000762939,0.182044491171837,0.0673389583826065,0.0,0.0,1.61156284809113,-0.0168347395956516,0.0,-0.0336694791913033,2.56891417503357,10.6691837310791,155.353485107422,52.0359992980957,0.0,0.0,0.322810709476471,0.0,0.5,2.0,19.7782,-2.5298,43.8841209411621,3.03217625617981
-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,-0.357257932424545,13.5306262969971,4.97800016403198,0.116958893835545,0.24576410651207,11.9187173843384,7.0,7.58375930786133,-0.0381821095943451,8.0,-0.145644918084145,14.2394018173218,195.590866088867,-146.355987548828,353.974990844727,0.0,0.0,0.508551359176636,0.0,0.235388368368149,0.0,88.3816,6.0373,351.44482421875,11.8882808685303
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,-0.188665255904198,1.35536158084869,2.30599999427795,0.18053874373436,0.0575945116579533,2.38110160827637,0.0,1.94545209407806,-0.0193895921111107,0.0,-0.0199024472385645,5.88737630844116,40.0230522155762,19.136323928833,160.014999389648,0.0,0.0,0.377925962209702,0.0,0.486536622047424,0.0,32.019,2.5106,136.758895874023,3.79201221466064
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,-0.422630935907364,4.233717918396,1.63699996471405,0.0160961095243692,0.125796630978584,6.4474196434021,8.0,3.4654712677002,-0.0284726526588202,3.0,-0.0203841160982847,6.31315803527832,85.9960556030273,17.9778614044189,145.547996520996,,0.0,0.124999493360519,0.0,0.421857237815857,1.0,40.904,2.52008,202.91389465332,6.09766435623169
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-0.144798561930656,3.03735184669495,2.64199995994568,3.68428274000188e-11,0.0976628810167313,1.0,2.0,1.67009437084198,-0.0319355763494968,0.0,-0.0436616763472557,4.47903060913086,81.8421478271484,-116.028602600098,130.380996704102,0.0,2.0,0.63720977306366,1.0,0.384534329175949,0.0,25.642,2.5017,233.365875244141,2.75971102714539
-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,-0.32553631067276,1.98584461212158,1.86500000953674,0.0785718932747841,0.361402928829193,6.4474196434021,11.0,10.7409057617188,-0.313795208930969,3.0,0.216979131102562,9.4819402694702,48.3031311035156,277.180236816406,192.132995605469,,0.0,0.333369135856628,0.0,0.249498307704926,3.0,62.1218,1.9836,100.861839294434,13.7575225830078
-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,-0.309416651725769,13.7522306442261,4.17500019073486,0.124630577862263,0.571382164955139,3.48040437698364,11.0,5.14047956466675,-0.443670034408569,4.0,0.329808801412582,13.6315879821777,144.434844970703,82.7918701171875,339.502995491028,0.0,2.0,0.443756103515625,0.0,0.203916251659393,3.0,77.658,5.3687,248.830932617188,11.4761447906494
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-0.302669763565063,0.0277555603533983,0.372000008821487,0.0641861781477928,0.137390077114105,8.42163562774658,9.0,6.73094415664673,-0.0364430397748947,2.0,-0.0264582820236683,6.50210618972778,59.364185333252,107.585655212402,138.104996681213,,0.0,0.404513984918594,0.0,0.359585016965866,2.0,45.4759,1.8615,147.475341796875,8.82435703277588
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,-0.421345174312592,0.0154256401583552,0.578999996185303,0.164904460310936,0.0831938609480858,1.0,0.0,1.83884334564209,-0.0340047217905521,0.0,-0.00635155150666833,3.73167061805725,22.9653606414795,182.513214111328,64.0429983139038,0.0,0.0,0.442305773496628,0.0,0.731956720352173,1.0,21.9238,0.6347,70.8389511108398,3.85386657714844
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,-0.166103914380074,0.568817615509033,3.71399998664856,0.0426643118262291,0.0553007423877716,0.0,0.0,11.5020017623901,-0.0291747413575649,0.0,-0.0144477123394608,8.69213008880615,62.9058456420898,228.046768188477,160.22200012207,0.0,0.0,0.356668919324875,0.0,0.287921130657196,0.0,55.232,3.2728,129.276412963867,13.2226324081421
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.264029264450073,0.079185962677002,-0.0410000011324883,3.66515734429029e-10,0.0791397169232368,0.0,6.0,2.14247751235962,-0.0437007546424866,0.0,0.000813454913441092,3.33396482467651,33.5376968383789,108.368156433105,74.0619983673096,0.0,2.0,0.529670774936676,0.0,0.643164932727814,1.0,24.237,1.0816,105.206214904785,3.777024269104
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,-0.363880604505539,2.40560102462769,1.35300004482269,0.0984782353043556,0.0296331718564034,0.0,0.0,4.53242158889771,-0.0120891109108925,0.0,-0.00252518872730434,4.40577745437622,20.2337913513184,244.532669067383,74.0619983673096,0.0,0.0,0.354066967964172,0.0,0.59903472661972,1.0,29.4141,0.4185,56.5705261230469,6.00088024139404
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.213589757680893,4.8651123046875,2.37899994850159,0.208796977996826,0.149364098906517,2.0,0.0,1.79455101490021,-0.0248940158635378,0.0,-0.0746820494532585,5.39324426651001,50.9726676940918,-85.3328552246094,142.391996383667,0.0,0.0,0.336266696453094,0.0,0.336679548025131,0.0,31.081,2.0714,182.396682739258,3.443439245224
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,-0.360424399375916,0.221276164054871,2.37100005149841,0.0519233606755733,0.0561559088528156,7.00378656387329,7.0,6.92669820785522,-0.0182655863463879,2.0,-0.011628333479166,6.17082834243774,47.6949081420898,177.94270324707,124.097996711731,,0.0,0.35080361366272,0.0,0.49431374669075,0.0,42.1018,2.3447,116.220359802246,8.73444652557373
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,-0.381172746419907,0.0189612898975611,1.36099994182587,0.0344762094318867,0.44661208987236,5.08567523956299,13.0,4.62953615188599,-0.121785074472427,5.0,-0.0694768130779266,9.14608192443848,105.441566467285,-37.1114768981934,269.99399471283,,1.0,0.284739345312119,1.0,0.259337365627289,1.0,56.5683,2.4072,239.075302124023,8.242431640625
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.356726050376892,2.00732231140137,1.52999997138977,1.03840192000604e-09,0.219699308276176,6.60385465621948,9.0,3.90563297271729,-0.0362809859216213,4.0,-0.0604977905750275,6.81691455841064,94.8834915161133,-110.467483520508,184.988995552063,,0.0,0.279679358005524,0.0,0.396290302276611,1.0,42.8418,2.57068,247.171966552734,6.05528688430786
-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,-0.348026484251022,2.88490223884583,2.10400009155273,0.0458736903965473,0.186987280845642,7.57937431335449,9.0,8.29017543792725,-0.0831747055053711,3.0,-0.00109663745388389,8.60137176513672,114.026565551758,57.3576278686523,209.010994911194,0.0,1.0,0.231047719717026,0.0,0.359549582004547,2.0,56.4768,3.9914,224.865325927734,10.34983253479
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,-0.421717911958694,3.37603878974915,2.55800008773804,0.0533597990870476,0.0834003686904907,0.0,0.0,8.32558250427246,-0.0336307436227798,0.0,-0.00744553282856941,5.68985414505005,13.0421209335327,290.165771484375,100.0759973526,0.0,0.0,0.524305582046509,0.0,0.561690390110016,1.0,35.8448,1.9491,36.0095634460449,9.67747688293457
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,-0.367689698934555,1.66952240467072,0.672999978065491,0.13773013651371,0.247973918914795,10.5838384628296,12.0,8.12745666503906,-0.0791632160544395,2.0,-0.00159189652185887,7.20324802398682,137.52685546875,150.123138427734,164.118995666504,0.0,0.0,0.38832825422287,1.0,0.342278242111206,2.0,48.86,2.0119,227.369171142578,14.9866533279419
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,-0.178226217627525,4.58302450180054,1.97000002861023,6.65981825243023e-10,0.0518310517072678,5.11154460906982,6.0,2.436115026474,-0.0133705800399184,2.0,-0.00369076454080641,5.57718801498413,81.803840637207,-75.3723678588867,142.971996307373,,0.0,0.304591923952103,0.0,0.321488827466965,0.0,36.462,2.9934,221.961242675781,4.6056113243103
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,-0.363888680934906,10.7518405914307,4.76700019836426,0.0309808291494846,0.0296331718564034,0.0,0.0,17.9280624389648,-0.0120891109108925,0.0,-0.00252518872730434,8.64841842651367,33.7740020751953,413.963775634766,146.127996444702,0.0,0.0,0.454435586929321,0.0,0.379638344049454,1.0,57.1161,2.7591,62.6336364746094,19.3941764831543
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,-0.297225445508957,1.6741771697998,1.12300002574921,0.00537804467603564,0.23455548286438,6.4474196434021,8.0,3.40777826309204,-0.0614552386105061,3.0,0.0141267096623778,5.72950744628906,63.7713050842285,-38.8912467956543,154.526995658875,,1.0,0.159876316785812,1.0,0.395281612873077,1.0,36.7975,2.2916,188.552856445312,5.5435585975647
-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,-0.347115010023117,,3.06900000572205,,0.482461780309677,4.22385740280151,8.0,,-0.325257003307343,0.0,0.316541910171509,9.44855976104736,,,208.131995201111,0.0,2.0,,0.0,,5.0,54.7597,1.6093,,
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,-0.309928715229034,3.09443283081055,2.16300010681152,0.0718862041831017,0.116519190371037,8.07939052581787,13.0,8.18767738342285,-0.0512294694781303,2.0,-0.018239164724946,7.18175077438354,80.8506393432617,85.7693557739258,160.130995750427,0.0,0.0,0.530852019786835,0.0,0.38914880156517,0.0,52.958,3.4789,180.758285522461,10.4039793014526
-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,-0.345477998256683,2.20017886161804,3.05200004577637,0.0146984504535794,0.157955780625343,6.27247476577759,8.0,18.1284694671631,-0.0744699761271477,2.0,-0.00885760132223368,8.83053398132324,48.0409469604492,322.474700927734,174.13799571991,,0.0,0.370968461036682,0.0,0.330033451318741,1.0,60.4914,3.2279,94.0806198120117,19.6839828491211
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,-0.356240749359131,5.35968780517578,3.04299998283386,2.98993829694894e-09,0.187801614403725,3.04182171821594,7.0,3.21140336990356,-0.0110658500343561,5.0,-0.0858092233538628,8.06013774871826,148.041488647461,-179.199142456055,229.876994132996,0.0,0.0,0.21870644390583,0.0,0.409644156694412,0.0,48.1468,4.0058,320.531097412109,5.61454486846924
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,-0.316491395235062,0.311363995075226,1.18900001049042,0.0469871535897255,0.566212594509125,3.0,3.0,10.2647762298584,-0.290453940629959,0.0,0.0839902088046074,6.75431346893311,42.3081169128418,173.73713684082,148.072996139526,0.0,2.0,0.45063641667366,0.0,0.253748625516891,4.0,37.883,0.5027,108.357009887695,11.7214794158936
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,-0.34372866153717,0.831196904182434,0.25,0.0219599436968565,0.240013897418976,4.52174520492554,9.0,4.64422512054443,-0.0934025794267654,4.0,-0.00152873003389686,6.41899108886719,50.628849029541,77.0226211547852,140.10099697113,0.0,1.0,0.210526078939438,0.0,0.361336678266525,2.0,40.0908,1.27568,141.010391235352,7.51774501800537
-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,-0.369982093572617,0.0541492886841297,3.06900000572205,0.139296501874924,0.408514052629471,4.6288104057312,8.0,6.30538368225098,-0.299252420663834,0.0,0.287437975406647,9.89577293395996,86.5078201293945,130.964141845703,208.131995201111,0.0,2.0,0.464250057935715,0.0,0.212690114974976,5.0,56.702,1.7368,177.796112060547,9.93048667907715
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,-0.284615844488144,2.99255394935608,2.31599998474121,0.0803267881274223,0.214923158288002,0.0,3.0,5.96905422210693,-0.170691668987274,0.0,0.102688163518906,7.675452709198,51.9301872253418,261.681976318359,138.104996681213,1.0,0.0,0.463414520025253,1.0,0.333715349435806,2.0,47.453,2.045,108.490211486816,9.57144069671631
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-0.14991594851017,2.6153359413147,2.07399988174438,0.217414334416389,0.146240457892418,0.0,0.0,0.80983954668045,-0.109680347144604,0.0,0.0365601144731045,3.97903060913086,47.0137748718262,-181.446090698242,118.369997024536,0.0,0.0,0.38537535071373,0.0,0.333333343267441,0.0,21.347,1.9864,205.250717163086,2.06958723068237
-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,-0.359939008951187,0.524320781230927,2.15799999237061,0.0575496666133404,0.274909675121307,8.5840425491333,10.0,7.13352394104004,-0.105018384754658,3.0,-0.00693767517805099,8.52628993988037,58.5192451477051,224.675964355469,178.125995635986,,1.0,0.432135373353958,1.0,0.315648287534714,2.0,57.0553,2.0509,123.87149810791,10.47767162323
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,-0.423144727945328,2.85238313674927,1.48199999332428,0.0166981816291809,0.0959816724061966,5.67623996734619,8.0,3.4072277545929,-0.0282039176672697,2.0,-0.0172173585742712,5.25661468505859,38.198314666748,68.9741592407227,110.094997406006,,0.0,0.124999172985554,0.0,0.465333878993988,1.0,35.894,1.86668,122.027770996094,5.8765287399292
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,-0.135899320244789,1.65276730060577,2.87599992752075,0.119970999658108,0.0211567878723145,0.0,0.0,5.59643411636353,0.0001715820399113,0.0,-0.0134859783574939,7.27469635009766,27.8000392913818,188.838577270508,136.200000762939,0.0,0.0,0.537144362926483,0.0,0.230910569429398,0.0,45.454,3.1846,79.7894515991211,7.83734178543091
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,-0.344698697328568,1.26832640171051,1.38800001144409,6.15973749518162e-06,0.0980260223150253,4.74510288238525,9.0,4.65147495269775,-0.0554384179413319,1.0,0.00853497348725796,4.83396482467651,43.5824394226074,80.8404998779297,114.082997322083,,1.0,0.349034428596497,0.0,0.379434138536453,2.0,35.8995,1.57,128.785415649414,6.50589799880981
-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,-0.323054611682892,0.860256254673004,,,0.50348836183548,7.27411651611328,10.0,,-0.267260909080505,2.0,0.0627587363123894,10.0411748886108,,,154.103996276855,,1.0,,0.0,,6.0,46.8109,1.4455,,
-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,-0.312786787748337,0.0384944416582584,3.43499994277954,0.0796099454164505,0.543883979320526,11.9879331588745,12.0,17.7034721374512,-0.370086222887039,2.0,0.168585374951363,12.1850347518921,101.821151733398,281.505706787109,256.171993255615,0.0,2.0,0.386944770812988,0.0,0.190817102789879,4.0,76.823,3.6004,165.978012084961,22.0387954711914
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-0.330045133829117,0.118542492389679,-0.174999997019768,0.121291793882847,0.126900359988213,1.0,0.0,2.82002735137939,-0.0846203714609146,0.0,0.0128357857465744,3.99156379699707,9.65576362609863,227.130020141602,76.0579986572266,0.0,0.0,0.368219345808029,0.0,0.471505552530289,2.0,23.3247,0.7181,32.9511833190918,4.40127944946289
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,-0.324549853801727,0.0711288899183273,0.39300000667572,0.0698928311467171,0.0777793452143669,3.04182171821594,6.0,4.49176216125488,-0.0330088958144188,1.0,-0.0127048436552286,4.96372127532959,19.2827243804932,176.853668212891,98.0839977264404,0.0,1.0,0.296111881732941,0.0,0.546760857105255,1.0,33.615,1.644,63.4721832275391,6.26408052444458
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-0.140288695693016,5.89906930923462,3.02600002288818,1.33258529211311e-10,0.134521722793579,0.0,2.0,1.76284956932068,-0.0448405742645264,0.0,-0.0672608613967896,5.53557348251343,71.0552139282227,-250.201812744141,165.833995819092,0.0,2.0,0.558023631572723,0.0,0.25,0.0,30.438,3.0682,261.145935058594,3.10332345962524
-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,-0.210044160485268,0.209306254982948,4.64499998092651,0.057522889226675,0.00121112167835236,4.79707670211792,6.0,9.90466690063477,-0.000284783745883033,1.0,-0.000266181479673833,7.21517848968506,35.2253150939941,254.443710327148,132.12099647522,,0.0,0.42347463965416,0.0,0.108760438859463,0.0,49.671,3.4193,83.559066772461,11.7733011245728
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,-0.386376291513443,1.65559685230255,1.12699997425079,0.0174463987350464,0.054429791867733,4.29827976226807,7.0,3.28543782234192,-0.0200992170721292,2.0,-0.00167577096726745,4.75661468505859,30.8310127258301,105.863929748535,100.0759973526,,0.0,0.124999791383743,0.0,0.57377564907074,0.0,32.8438,1.7006,100.482643127441,5.6256537437439
-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,-0.35959130525589,0.0982822477817535,1.42200005054474,0.0562240518629551,0.325040847063065,12.2879676818848,17.0,13.4082708358765,-0.166677996516228,4.0,0.0722829103469849,8.95986270904541,94.0629348754883,123.147567749023,218.146994590759,,1.0,0.227137327194214,0.0,0.233461573719978,2.0,63.9197,2.1936,188.2548828125,15.6777324676514
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,-0.162665963172913,1.77902245521545,3.71399998664856,0.0520368739962578,0.0532336235046387,0.0,0.0,11.1802167892456,-0.0292586721479893,0.0,0.00104014680255204,8.69213008880615,68.0330963134766,222.432876586914,160.22200012207,0.0,0.0,0.501121520996094,0.0,0.291741669178009,0.0,55.232,3.2728,137.028289794922,13.3450183868408
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,-0.418272167444229,0.391500502824783,0.00499999988824129,0.094519004225731,0.372097313404083,1.3731781244278,5.0,5.73540210723877,-0.21013705432415,0.0,0.0149889225140214,5.38503074645996,38.1428642272949,132.70671081543,120.062996864319,0.0,2.0,0.381792634725571,0.0,0.361556887626648,3.0,32.8588,0.0979999999999999,108.851921081543,7.78151750564575
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,-0.383154273033142,1.84334933757782,2.28399991989136,3.71296039247682e-07,0.233535155653954,6.99654006958008,9.0,3.6164071559906,-0.0624898485839367,4.0,-0.00782478600740433,8.51543426513672,104.37718963623,-78.4595184326172,275.882995605469,,1.0,0.330703794956207,1.0,0.398048311471939,1.0,48.8943,2.7297,248.903656005859,6.15076971054077
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.302464962005615,0.434808373451233,1.07700002193451,0.0016233311034739,0.0304300915449858,5.65685415267944,7.0,3.45694637298584,-0.00926522258669138,2.0,-0.00133987504523247,5.85071229934692,55.388111114502,49.9210205078125,165.976997375488,,0.0,0.280079066753387,0.0,0.532572686672211,1.0,38.5544,2.0313,154.402374267578,5.32074499130249
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-0.173516392707825,5.75616073608398,2.57599997520447,0.239410102367401,0.20918470621109,0.0,0.0,1.42655229568481,-0.0697282329201698,0.0,-0.104592353105545,5.69027423858643,63.2616386413574,-193.739395141602,165.833995819092,0.0,0.0,0.483993887901306,0.0,0.25,0.0,30.988,2.5938,232.7626953125,3.01243162155151
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,-0.319609463214874,2.62699270248413,1.95299994945526,0.0244024898856878,0.0829566419124603,5.65685415267944,7.0,6.7738037109375,-0.0558863766491413,2.0,0.00952425319701433,6.75661468505859,33.8098030090332,192.180130004883,122.105997085571,,0.0,0.230781510472298,0.0,0.475317060947418,1.0,45.506,2.061,90.5667495727539,8.92211246490479
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-0.32415696978569,0.946145296096802,1.63300001621246,0.0283920206129551,0.279083609580994,0.0,6.0,4.55273866653442,-0.215917870402336,0.0,0.0902719870209694,6.97463417053223,65.6666488647461,72.2866058349609,152.13399887085,0.0,1.0,0.299605965614319,0.0,0.326332598924637,2.0,43.6968,1.2432,164.026977539062,8.34930324554443
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,-0.297420918941498,3.67834043502808,1.52100002765656,0.0199876073747873,0.399866342544556,6.26120090484619,8.0,4.3274097442627,-0.233165442943573,2.0,0.0451923012733459,5.92889308929443,80.1368255615234,-48.5039253234863,169.080994606018,,1.0,0.115970864892006,1.0,0.298063278198242,1.0,36.8315,2.5179,212.66389465332,6.74043083190918
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,-0.358384728431702,1.46168100833893,1.31200003623962,3.77002817852912e-10,0.0881220549345016,4.29827976226807,7.0,2.7960798740387,-0.0187772326171398,2.0,-0.0415751188993454,4.89050817489624,57.4187507629395,-16.264778137207,123.517996788025,,0.0,0.583950698375702,0.0,0.534971296787262,0.0,33.1168,2.0456,173.55339050293,4.82637166976929
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,-0.306948035955429,0.599385619163513,5.2979998588562,0.0427185036242008,0.0027289274148643,0.0,2.0,12.7035465240479,-0.000875590892974287,0.0,-0.000432746193837374,6.81155490875244,58.7928009033203,278.160278320312,120.109996795654,0.0,2.0,0.351217061281204,2.0,0.154963120818138,0.0,48.096,3.699,115.479446411133,14.0391998291016
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,-0.308971345424652,0.961772501468658,2.36100006103516,0.086790569126606,0.267305880784988,5.14491653442383,5.0,7.00981187820435,-0.174462333321571,0.0,0.0612367428839207,6.71383762359619,25.3541126251221,256.815185546875,140.096996307373,0.0,2.0,0.435255587100983,1.0,0.35540983080864,2.0,43.162,2.0483,65.4078674316406,9.077317237854
-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,-0.380548357963562,7.46218490600586,3.33800005912781,0.0830444917082787,0.255403369665146,13.3479442596436,15.0,13.4920330047607,-0.105805061757565,4.0,-0.0223246999084949,11.5126485824585,92.9684524536133,236.296829223633,236.184993743896,0.0,1.0,0.417928695678711,1.0,0.265791296958923,1.0,77.0455,4.5889,164.474411010742,16.902307510376
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,-0.339880079030991,0.35319247841835,1.59099996089935,0.0672339573502541,0.270854264497757,1.04004192352295,3.0,6.32286167144775,-0.165358111262321,0.0,0.0505840703845024,5.43781709671021,18.9674243927002,244.854568481445,104.063997268677,0.0,1.0,0.389119505882263,0.0,0.432473361492157,2.0,31.541,1.3496,53.8116683959961,8.052978515625
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,-0.382623672485352,0.417186796665192,1.6599999666214,2.33963914908486e-09,0.148981004953384,5.85380077362061,8.0,2.9736659526825,-0.0269017349928617,3.0,-0.0489269830286503,5.26037120819092,65.611083984375,-2.97342753410339,139.516996383667,,0.0,0.351365596055984,0.0,0.392114788293839,0.0,34.7816,1.7512,181.867889404297,5.2667670249939
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,-0.326125860214233,0.220430254936218,0.526000022888184,0.0600042417645454,0.0343494042754173,3.96540641784668,6.0,4.15586137771606,-0.0175299253314734,1.0,-0.000353250652551651,4.67120838165283,26.4867706298828,146.729431152344,98.0839977264404,,0.0,0.285067856311798,0.0,0.494645655155182,1.0,35.1681,0.4285,84.1024932861328,6.06252098083496
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,-0.391967982053757,0.403352022171021,1.69400000572205,0.177841231226921,0.0750840380787849,0.0,0.0,3.74582862854004,-0.0243248660117388,0.0,-0.011153245344758,6.17926454544067,22.2586669921875,238.535598754883,100.0759973526,0.0,0.0,0.432852923870087,0.0,0.58131068944931,1.0,35.6828,1.6593,61.549991607666,6.1277003288269
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,-0.361530423164368,2.21206140518188,-0.882000029087067,0.214350298047066,0.0633089244365692,1.0,0.0,1.73914122581482,-0.0145403733476996,0.0,-0.031295120716095,3.43915748596191,25.1536922454834,169.042617797852,64.0469989776611,0.0,0.0,0.424253761768341,0.0,0.466913968324661,2.0,24.3732,-2.1413,77.5842819213867,3.57967972755432
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,-0.280368059873581,0.584613144397736,-0.247999995946884,0.0758935287594795,0.38701993227005,4.30176639556885,8.0,6.22915744781494,-0.213902652263641,0.0,0.154560446739197,8.55698871612549,51.4775657653809,134.487731933594,188.166997909546,2.0,2.0,0.468889892101288,0.0,0.258083432912827,4.0,47.5494,0.2478,130.29638671875,9.14443302154541
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,-0.297331571578979,3.0723078250885,1.58399999141693,2.40792815020541e-07,0.191833645105362,7.30836629867554,8.0,3.64815092086792,-0.0621572472155094,3.0,0.00090843508951366,6.48543643951416,82.2953262329102,-71.013671875,170.981995582581,0.0,1.0,0.163647070527077,1.0,0.454972088336945,1.0,41.8495,2.8059,221.377700805664,5.71925735473633
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,-0.395720273256302,1.32549166679382,-0.381000012159348,0.0607688538730145,0.163015842437744,4.19535875320435,6.0,6.67514133453369,-0.0769496932625771,1.0,0.00411953218281269,5.8251485824585,34.3335838317871,196.609786987305,126.093997001648,0.0,2.0,0.372665196657181,0.0,0.472192406654358,2.0,39.6438,1.0065,90.7859497070312,8.3606653213501
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-0.382195264101028,0.166790559887886,0.293000012636185,3.28833743878931e-06,0.137713983654976,0.0,4.0,2.00464487075806,-0.0556201115250587,0.0,-0.0122001171112061,2.27005553245544,36.1957511901855,22.8009757995605,82.9169979095459,0.0,2.0,0.419855803251266,2.0,0.704080760478973,1.0,16.573,1.4215,128.948806762695,2.83372569084167
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,-0.161834090948105,3.64733600616455,2.99799990653992,0.117497131228447,0.0553488358855247,0.0,0.0,4.12864780426025,-0.0290999952703714,0.0,-0.0148008465766907,7.27791690826416,42.7222747802734,139.559204101562,136.200000762939,0.0,0.0,0.447873651981354,0.0,0.355240732431412,0.0,45.998,2.4926,115.371421813965,6.82339000701904
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,-0.419832170009613,0.0792422518134117,0.200000002980232,0.137998476624489,0.183996796607971,0.0,0.0,3.16524577140808,-0.0877182856202126,0.0,-0.0672216787934303,5.72285413742065,39.2478942871094,198.29118347168,102.071997642517,1.0,0.0,0.574246942996979,0.0,0.487601637840271,2.0,36.1315,-1.0966,99.0253448486328,6.07497835159302
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-0.275414705276489,0.667652428150177,2.72399997711182,2.9413119051469e-08,0.12105143815279,5.65685415267944,9.0,3.45567631721497,-0.0167280063033104,2.0,-0.0118653699755669,4.95107555389404,88.9241256713867,-47.6620826721191,137.068996429443,,0.0,0.171800553798676,0.0,0.365022003650665,0.0,35.222,2.2571,223.112213134766,5.38469791412354
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,-0.29891049861908,1.69598531723022,0.931999981403351,0.246186017990112,0.119342818856239,0.0,1.0,2.39855337142944,-0.0247023515403271,0.0,-0.0298556350171566,5.40824842453003,24.0272674560547,160.214416503906,88.0649976730347,0.0,0.0,0.418481767177582,0.0,0.644374489784241,1.0,30.136,1.6215,76.6422653198242,4.7489333152771
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,-0.372974097728729,0.293655604124069,1.3309999704361,0.10562202334404,0.590838313102722,5.08567523956299,11.0,6.14891386032104,-0.282817363739014,4.0,-0.110988728702068,9.28769397735596,55.918815612793,342.716369628906,196.116994857788,,0.0,0.42637825012207,0.0,0.246498793363571,1.0,56.1025,1.915,102.204689025879,10.5600671768188
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,-0.385165482759476,7.61649608612061,5.55900001525879,0.0247193071991205,0.121041655540466,2.20812511444092,1.0,23.2888069152832,-0.0234891343861818,0.0,-0.0351925380527973,9.97931575775146,44.6826553344727,416.268402099609,172.141995429993,0.0,0.0,0.403744608163834,0.0,0.35413259267807,1.0,62.525,4.4963,78.0627670288086,24.7533321380615
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,-0.170505166053772,1.10124039649963,3.75399994850159,0.0662573352456093,0.0,0.0,0.0,5.85296583175659,0.0,0.0,0.0,4.8284273147583,19.459285736084,264.341796875,72.0659980773926,0.0,0.0,0.599985837936401,0.0,0.187427252531052,0.0,29.816,2.5866,52.6450424194336,7.06001758575439
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,-0.173277124762535,9.88976669311523,2.80200004577637,0.0444439761340618,0.148241385817528,5.3686580657959,6.0,3.69193077087402,-0.061004500836134,3.0,0.0393156111240387,8.34497451782227,105.347946166992,-163.908935546875,225.888994216919,,0.0,0.133333325386047,0.0,0.208334013819695,0.0,50.909,4.4696,274.11474609375,6.08334445953369
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.324189305305481,0.283662766218185,0.953999996185303,0.0916370451450348,0.500825941562653,0.0,9.0,7.2518515586853,-0.35731640458107,0.0,0.0755857601761818,9.33009624481201,79.06396484375,155.501052856445,206.161997795105,1.0,2.0,0.400683283805847,0.0,0.217999920248985,4.0,56.7168,0.3115,163.716110229492,11.3830013275146
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,-0.325216621160507,0.845848083496094,0.896000027656555,0.112866051495075,0.220968261361122,12.6136083602905,14.0,7.51139736175537,-0.0819059908390045,3.0,-0.0102900052443147,9.43822479248047,116.042449951172,7.95774412155151,254.041995048523,,2.0,0.346540629863739,0.0,0.311814188957214,2.0,61.8115,3.0751,238.894729614258,10.1470565795898
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,-0.29856139421463,0.939542472362518,2.12700009346008,0.304107397794724,0.118140250444412,3.96540641784668,1.0,2.15509128570557,-0.0253007356077433,0.0,-0.0258152820169926,7.6069188117981,21.393497467041,219.453338623047,136.108996391296,0.0,0.0,0.528832495212555,0.0,0.493609577417374,1.0,44.236,2.4017,62.2124290466309,5.85132074356079
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,-0.302463263273239,0.0427248887717724,0.535000026226044,0.00177269522100687,0.0153829231858253,3.04182171821594,7.0,3.11506819725037,-0.00502963690087199,1.0,-0.00247410940937698,3.96410155296326,62.0097389221191,48.2896842956543,86.072998046875,,0.0,0.275500684976578,0.0,0.526972889900208,1.0,30.8544,1.2688,164.422943115234,4.97105169296265
\ No newline at end of file
+SMILES,DPSA-1,RNCG,MolecularWeight,WNSA-1,BCUTw-1h,MolarRefractivity,nHBAcc,khs.dsCH,LogP,Wlambda3.unity,WT.unity,BCUTc-1l,PNSA-1,ATSc1,ALogp2,ATSc2,nAtomP,XLogP,KierShape3,ATSc3,MDEC-23,VP-0,khs.aasC,Wnu1.unity,ATSc4
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,278.749542236328,0.374400407075882,158.138996124268,32.5943260192871,14.0091028213501,59.0324,1.0,0.0,3.5156,6.94456815719604,10.1475286483765,-0.336046010255814,75.7550201416016,0.015455124899745,0.924097716808319,-0.00742755923420191,7.0,2.83299994468689,2.47933884297521,0.00429212581366301,6.5518536567688,8.96410179138184,3.0,0.113481014966965,-0.00341051910072565
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,41.8965072631836,0.123182572424412,120.109996795654,59.1396179199219,12.1501121520996,43.948,0.0,0.0,2.8398,4.5118088722229,6.84003973007202,-0.18704180419445,161.803314208984,0.0,3.7939248085022,0.0,10.0,3.22399997711182,1.38271604938272,0.0,8.59655952453613,5.61880207061768,0.0,2.32200081384804e-09,0.0
+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,-186.306701660156,0.277961194515228,361.417990684509,188.51335144043,34.9729804992676,86.1928,1.0,0.0,5.5995,6.71311855316162,10.9987659454346,-0.374137967824936,357.102142333984,0.276212781667709,16.7772159576416,-0.0928479954600334,6.0,3.36500000953674,3.27662105889352,-0.105688974261284,12.3619976043701,13.7354831695557,4.0,0.142199277877808,0.0800458118319511
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,245.894943237305,0.278719544410706,175.991996765137,38.7878303527832,78.9185180664062,47.17,0.0,0.0,3.7418,10.1167287826538,11.4089412689209,-0.196196123957634,90.7528533935547,0.0292395427823067,0.602641701698303,-0.011964843608439,0.0,4.93900012969971,8.0,-0.0024591232649982,0.0,7.91370868682861,0.0,0.0421954095363617,-0.000189749858691357
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,-12.6842460632324,0.364716380834579,162.079996109009,80.3037948608398,16.016996383667,42.3163,1.0,1.0,1.6361,3.84653687477112,6.56374788284302,-0.385973542928696,203.575531005859,0.254011958837509,0.489020496606827,-0.0572173036634922,12.0,1.37100005149841,2.49307479224377,0.0199058409780264,7.48569059371948,5.92857313156128,3.0,0.0206688661128283,-0.0163180157542229
+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%29,7.85490608215332,0.204258933663368,220.142994880676,95.0443572998047,15.9969263076782,58.317,5.0,0.0,1.2522,5.33562183380127,8.85387229919434,-0.34783923625946,216.040939331055,0.415953427553177,0.00708964001387358,-0.294875830411911,8.0,2.11100006103516,2.29072315558802,0.26962611079216,7.5181999206543,9.29096126556396,1.0,0.136426642537117,-0.326041221618652
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,107.817512512207,0.461772978305817,124.097996711731,57.4962310791016,15.9979429244995,42.0078,0.0,1.0,2.1207,5.24808931350708,7.35485410690308,-0.386328637599945,144.727462768555,0.0568943209946156,2.80026745796204,-0.0203997883945704,7.0,1.98300004005432,2.28571428571429,-4.73992258775979e-05,6.4474196434021,5.74817848205566,2.0,0.0574189014732838,-0.0117712048813701
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,130.405136108398,0.315129160881042,156.095995903015,53.6871032714844,15.998703956604,44.6633,1.0,1.0,1.6034,6.61984872817993,9.21008777618408,-0.38297963142395,134.450790405273,0.343913793563843,0.0416568107903004,-0.139459997415543,10.0,1.01199996471405,2.77777777777778,-0.0706979557871819,7.9441785812378,6.78021812438965,3.0,0.0251304656267166,0.0953141078352928
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,227.547302246094,0.653121173381805,88.0649976730347,12.563325881958,15.9949159622192,29.0918,1.0,0.0,1.3114,2.1512758731842,4.48822069168091,-0.392487674951553,40.6722526550293,0.0754449218511581,3.80523037910461,-0.023737970739603,0.0,1.3289999961853,1.5,-0.0129378978163004,3.04182171821594,4.56009769439697,0.0,0.147884875535965,-0.00100534723605961
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,38.1612777709961,0.495194613933563,135.52899646759,63.5103797912598,34.9688529968262,36.8395,1.0,1.0,2.1525,3.60055303573608,5.49092864990234,-0.297402024269104,168.914733886719,0.162755757570267,1.91573286056519,-0.0641821697354317,8.0,1.00699996948242,2.0,-0.011807625181973,6.59753942489624,5.42889308929443,2.0,7.81521052317657e-08,0.00860602036118507
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,64.3005142211914,0.0934474021196365,208.265998840332,81.4877700805664,31.973072052002,64.598,0.0,0.0,4.486,8.0392484664917,10.9824352264404,-0.204243555665016,186.415100097656,0.00778403365984559,9.5753116607666,-7.53078056732193e-05,6.0,2.39199995994568,3.59183673469388,-0.0047908453270793,7.16293048858643,8.89349842071533,2.0,0.0814834609627724,-0.000177898575202562
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,146.575653076172,0.607515275478363,86.072998046875,28.2686939239502,14.0142469406128,28.974,1.0,0.0,1.39,3.4236261844635,4.99835348129272,-0.326800286769867,87.7631759643555,0.0790878608822823,0.0272250007838011,-0.045289009809494,6.0,0.140000000596046,1.5,0.00784213375300169,2.55577230453491,4.25661468505859,1.0,0.0224294420331717,-0.00532555440440774
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,121.525997161865,,126.904472351074,34.762,0.0,0.0,1.1645,,,-0.365228414535522,,0.130238905549049,,-0.101551689207554,0.0,2.8989999294281,1.48760330578512,0.0528423488140106,2.14913988113403,8.10499858856201,1.0,,-0.0143275251612067
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,153.569915771484,0.401069730520248,128.085996627808,44.5504722595215,15.9959182739258,39.0228,1.0,0.0,1.0577,7.42822504043579,9.0657901763916,-0.393394947052002,115.715339660645,0.245297655463219,0.133517161011696,-0.0937759652733803,7.0,0.558000028133392,3.11111111111111,-0.108415715396404,3.79983568191528,5.65642690658569,1.0,0.0176238417625427,0.0994012281298637
+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%2C1-3H3,572.498413085938,0.143050521612167,359.164992332458,103.333312988281,30.973762512207,102.6435,7.0,0.0,4.5944,29.4801406860352,35.187931060791,-0.379668653011322,125.4853515625,1.10208320617676,4.12374258041382,-0.837706208229065,5.0,2.78999996185303,18.1728395061728,0.350542187690735,0.0,17.1354961395264,0.0,0.0458835773169994,0.190811038017273
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,166.101821899414,0.325333058834076,156.095995903015,40.7412452697754,15.998703956604,44.9335,1.0,1.0,1.5163,6.04927015304565,9.23883056640625,-0.377073138952255,107.118370056152,0.443446218967438,0.000331240007653832,-0.215441599488258,10.0,0.910000026226044,2.49307479224377,-0.00253133801743388,7.30836629867554,7.03414583206177,3.0,0.0158228501677513,-0.116136096417904
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-305.882202148438,0.16666667163372,236.739994049072,93.5639266967773,34.9739570617676,40.58,0.0,0.0,3.7268,1.53310132026672,3.56459021568298,-0.136371359229088,305.882202148438,0.292480915784836,11.4000768661499,-0.109680347144604,0.0,3.88199996948242,2.22222222222222,-0.146240457892418,0.0,7.80336046218872,0.0,0.284953147172928,0.109680347144604
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,-5.18846321105957,0.308400213718414,152.045994758606,46.7846641540527,19.0020351409912,27.2488,1.0,0.0,1.6577,2.36294865608215,4.72070169448853,-0.383757025003433,154.248138427734,0.504469215869904,1.5109326839447,-0.111231498420238,0.0,2.16799998283386,1.99111111111111,-0.275249153375626,0.0,5.53642177581787,0.0,0.218857690691948,0.0797630771994591
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,304.818481445312,0.3845494389534,196.163994789124,92.7334518432617,15.9949188232422,70.2438,0.0,0.0,4.2956,7.20703744888306,11.8794393539429,-0.385067731142044,152.211380004883,0.0750797763466835,10.851095199585,-0.0243459865450859,7.0,5.95699977874756,3.25,-0.0112260207533836,5.11154460906982,11.6019144058228,4.0,0.0911595746874809,-0.00184562150388956
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,60.4768218994141,0.400645881891251,104.063997268677,39.9087104797363,15.9982585906982,29.7716,0.0,0.0,1.0978,2.79102730751038,5.00467491149902,-0.382762879133224,126.947486877441,0.121545106172562,0.076839841902256,-0.0249763056635857,8.0,1.08299994468689,1.48760330578512,-0.0598856881260872,4.29827976226807,4.20382833480835,2.0,2.2290027601457e-08,0.0249763056635857
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,-104.440826416016,0.340445816516876,184.988995552063,92.2142181396484,34.9701538085938,45.9195,2.0,0.0,2.8768,3.81721591949463,6.25786113739014,-0.344606131315231,242.417510986328,0.155389010906219,3.47300505638123,-0.0541837848722935,9.0,1.90900003910065,1.97530864197531,0.0290083233267069,5.3686580657959,6.94705104827881,3.0,0.0550604090094566,-0.127295270562172
+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%2C9H2,50.6947364807129,0.168771281838417,324.202991485596,177.477325439453,16.0008010864258,91.1036,4.0,0.0,2.9014,8.24864673614502,13.4200630187988,-0.410923898220062,285.486145019531,0.666153132915497,0.00835395976901054,-0.294239223003387,9.0,-0.104000002145767,3.45303210463734,0.161400079727173,21.7918262481689,13.16273021698,4.0,0.1297787129879,-0.280518293380737
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,-21.5539436340332,0.624770998954773,73.4819984436035,35.8988761901855,34.9693794250488,16.333,1.0,0.0,0.74878,1.40178251266479,2.19464612007141,-0.26073494553566,139.472320556641,0.172033786773682,0.3331598341465,-0.0367455296218395,2.0,0.26800000667572,4.0,-0.0858949795365334,0.0,2.7882137298584,0.0,0.121736347675323,0.0366236157715321
+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,-18.9944858551025,0.214274138212204,162.079996109009,86.7695083618164,15.9992866516113,34.271,5.0,0.0,-2.1914,4.65540742874146,7.46286296844482,-0.345056593418121,213.092819213867,0.504102468490601,0.0412496104836464,-0.232951000332832,12.0,-0.569000005722046,2.77777777777778,-0.17574118077755,5.24148273468018,5.89018821716309,2.0,0.0237820222973824,0.276300132274628
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,137.446029663086,0.412481009960175,160.130995750427,57.1181869506836,15.9949178695679,53.5428,0.0,0.0,3.0592,6.95382070541382,9.5096092224121,-0.359803706407547,138.0908203125,0.0548681356012821,3.43175625801086,-0.0177934914827347,13.0,2.57100009918213,2.26843100189036,-0.00858548190444708,11.3998241424561,7.14336585998535,3.0,0.111192032694817,-0.00100874260533601
+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%2C1-5H3,483.094207763672,0.186859801411629,234.145994186401,28.9509696960449,15.9979295730591,72.8347,5.0,0.0,0.299300000000001,5.53600549697876,12.7351198196411,-0.352269172668457,49.7014770507812,0.763079643249512,1.43400621414185,-0.528468549251556,0.0,1.34300005435944,9.6,0.049226138740778,4.36449432373047,12.4775476455688,0.0,0.174771621823311,0.381618171930313
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,162.957382202148,0.424511551856995,136.108996391296,38.6259498596191,15.9949169158936,45.9185,1.0,1.0,2.6225,6.18366813659668,8.42643928527832,-0.297409385442734,104.080085754395,0.13846130669117,1.93961334228516,-0.0564054474234581,8.0,2.42300009727478,2.5,-0.0115168718621135,8.04132747650146,6.87234973907471,2.0,0.0989014431834221,-0.00465531554073095
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,185.256408691406,0.527802407741547,100.0759973526,31.5360679626465,16.0059242248535,34.683,1.0,1.0,1.8675,2.81636714935303,5.46402645111084,-0.388755083084106,87.5254669189453,0.130903840065002,8.10000017281709e-07,-0.0452871806919575,1.0,2.52600002288818,2.8125,-0.0154798505827785,2.82842707633972,5.84740591049194,0.0,0.145182952284813,-0.00441589532420039
+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%29,353.629577636719,0.238273590803146,238.180994033813,54.7416076660156,15.9982633590698,80.7108,2.0,0.0,5.0338,6.90866565704346,12.5465803146362,-0.371990591287613,99.173713684082,0.278708189725876,1.90743720531464,-0.146171599626541,10.0,4.56300020217896,8.0,-0.0354526564478874,7.8262038230896,12.0618238449097,2.0,0.174738079309464,0.0979612991213799
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,147.099349975586,0.475564211606979,127.947998046875,39.9461441040039,78.9185180664062,28.702,0.0,0.0,2.1814,3.11991429328918,4.32122135162354,-0.196192249655724,109.257553100586,0.0292395427823067,0.141150489449501,-0.0119648426771164,0.0,2.66300010681152,4.0,-0.00245911232195795,0.0,5.08528137207031,0.0,0.103856801986694,-0.000189699014299549
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,292.406921386719,0.339177906513214,140.096996307373,35.5442924499512,15.9959192276001,45.298,2.0,1.0,2.2959,12.4796695709229,14.064769744873,-0.312303423881531,78.9377670288086,0.272670775651932,0.335704356431961,-0.184270486235619,5.0,3.02099990844727,7.90123456790123,0.0762014463543892,2.00414514541626,7.13648748397827,0.0,0.0291178934276104,-0.0233154874294996
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,290.562805175781,0.332225292921066,148.123996734619,18.7655353546143,14.0040845870972,54.4862,2.0,0.0,0.1977,5.52574396133423,8.32565498352051,-0.326083183288574,48.4354705810547,0.0502910949289799,0.00121103995479643,-0.0120915835723281,0.0,1.442999958992,2.77777777777778,-0.0113337887451053,2.82842707633972,8.56047821044922,0.0,0.143875032663345,0.00287771923467517
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,41.3953666687012,0.332711577415466,198.126994132996,112.985336303711,18.9994068145752,52.874,0.0,0.0,3.7571,8.33176898956299,10.5930585861206,-0.309935867786407,227.558212280273,0.244632333517075,2.4922935962677,-0.0863670408725739,13.0,1.97300004959106,3.5,-0.0182252880185843,12.3619976043701,7.7829794883728,4.0,0.0757182389497757,-0.019428139552474
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,203.831756591797,0.64323902130127,76.0539979934692,29.2268714904785,16.0059242248535,25.589,1.0,1.0,1.3755,4.03101253509521,5.22858619689941,-0.389461129903793,80.2295074462891,0.132066652178764,0.465533286333084,-0.0442661456763744,1.0,1.72500002384186,5.33333333333333,-0.0192883852869272,0.0,4.1069188117981,0.0,0.0833263471722603,-0.00233783689327538
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,98.7098236083984,0.34218618273735,172.098996162415,59.2276840209961,16.0169334411621,50.8454,1.0,0.0,2.0989,7.98570966720581,10.264087677002,-0.370866566896439,149.169662475586,0.22432616353035,0.357484400272369,-0.058200765401125,11.0,2.49000000953674,3.0,-0.0277833975851536,6.39105892181396,7.18846654891968,3.0,0.0140280239284039,-0.072716124355793
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,241.995147705078,0.287759810686111,160.22200012207,64.9969177246094,31.973424911499,55.232,0.0,0.0,3.2728,13.4673862457275,15.0693387985229,-0.22370083630085,129.655258178711,0.0553007423877716,0.0660490021109581,-0.0339591838419437,0.0,3.71399998664856,9.14285714285714,0.00485041877254844,0.0,8.69213008880615,0.0,0.036044355481863,0.0015949261141941
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,47.5525207519531,0.578054189682007,115.93699836731,58.561164855957,78.9185180664062,24.085,0.0,0.0,1.7913,2.02717113494873,3.16549682617188,-0.196245178580284,159.640029907227,0.0292397048324347,0.440497696399689,-0.0119639169424772,0.0,2.09400010108948,4.0,-0.00245509226806462,0.0,4.37817478179932,0.0,0.13570274412632,-0.00020084239076823
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,241.743225097656,0.16666667163372,72.0659980773926,9.84742736816406,12.1000823974609,27.702,0.0,0.0,2.3406,1.79048943519592,4.15405702590942,-0.152797445654869,32.1719703674316,0.0,2.98598408699036,0.0,0.0,3.41400003433228,1.33333333333333,0.0,0.0,4.24264049530029,0.0,0.161033242940903,0.0
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,119.940933227539,0.836042761802673,50.0399990081787,38.094841003418,14.0499544143677,15.904,1.0,0.0,0.91998,1.65936064720154,2.69310283660889,-0.436813324689865,111.246971130371,0.0985156670212746,0.0145926401019096,-0.0160895828157663,1.0,0.284000009298325,4.0,-0.0282708369195461,0.0,2.65432047843933,0.0,0.129650875926018,-0.00489741191267967
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-21.5868396759033,0.46602588891983,125.513997077942,57.1922721862793,34.9693794250488,30.9118,1.0,0.0,1.4406,2.93688654899597,4.59450578689575,-0.357007056474686,174.586715698242,0.174045920372009,0.527802228927612,-0.0772964432835579,7.0,0.824000000953674,1.48760330578512,-0.0458218418061733,2.94168281555176,4.76037120819092,2.0,3.10620862364885e-09,0.0573931410908699
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,216.636703491211,0.296509265899658,174.13799571991,63.3928298950195,15.9949178695679,58.4305,2.0,0.0,2.477,7.6189489364624,11.1827583312988,-0.274719625711441,131.931213378906,0.196656435728073,2.97493505477905,-0.136885419487953,9.0,2.15199995040894,3.27272727272727,0.0705021992325783,8.1523790359497,9.07907676696777,2.0,0.0924795866012573,-0.0294865146279335
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,229.634002685547,0.77616161108017,76.0539979934692,8.00376510620117,15.9949159622192,26.762,1.0,0.0,1.4313,2.23458290100098,4.54572582244873,-0.378271877765656,28.017599105835,0.168171614408493,0.963931262493134,-0.0867317318916321,0.0,1.32000005245209,5.33333333333333,-0.0128095149993896,0.0,4.90824842453003,0.0,0.235135793685913,0.0154554387554526
+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-,96.8548889160156,0.348272353410721,188.144995689392,85.9156112670898,15.9949188232422,58.7248,2.0,0.0,3.8076,13.3754463195801,15.4024648666382,-0.360438227653503,184.458526611328,0.122532144188881,1.82276999950409,-0.0151886167004704,15.0,2.50799989700317,3.8109640831758,-0.0406317636370659,9.12838077545166,8.03779315948486,3.0,0.000888060894794762,-0.00580787239596248
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-23.8192291259766,0.359045296907425,118.949996948242,48.9646186828613,34.9701538085938,30.58,0.0,0.0,2.0202,1.79044222831726,3.93527722358704,-0.211416080594063,162.536315917969,0.0975742936134338,4.09536170959473,-0.048042967915535,2.0,1.47800004482269,3.0,0.0221733059734106,2.0,4.88910722732544,0.0,0.129453256726265,-0.0470553115010262
+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%2C1-4H3,378.882202148438,0.166259571909904,311.21199798584,76.5931091308594,31.9730739593506,77.791,6.0,0.0,2.7724,11.3509302139282,17.8810977935791,-0.355016529560089,122.692733764648,0.866661727428436,3.85768890380859,-0.566419005393982,4.0,2.00699996948242,7.3728,0.359758257865906,3.79021191596985,13.9392910003662,0.0,0.0659383535385132,-0.214574784040451
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,297.276062011719,0.106487363576889,120.109996795654,3.9360523223877,12.1001720428467,41.662,0.0,0.0,2.8326,1.74762380123138,5.24281787872314,-0.143577560782433,12.2335252761841,0.0,0.722500026226044,0.0,0.0,4.76599979400635,0.777777777777778,0.0,13.856406211853,6.55204153060913,0.0,0.333327800035477,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,167.390731811523,0.370631188154221,124.101997375488,48.6574440002441,14.0499849319458,38.928,2.0,0.0,2.37416,5.40285921096802,7.41296100616455,-0.436738908290863,119.645202636719,0.196927860379219,1.02616894245148,-0.032428715378046,2.0,1.36600005626678,9.14285714285714,-0.0564901493489742,0.0,6.1370677947998,0.0,0.126800000667572,-0.00824443250894547
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-55.1141548156738,0.451696962118149,182.992995262146,103.404762268066,34.9701538085938,46.4665,1.0,0.0,3.196,4.77367258071899,6.88205337524414,-0.293960005044937,241.577194213867,0.177293866872787,2.86049580574036,-0.0383771881461143,8.0,1.76499998569489,2.21453287197232,-0.0222157519310713,6.83080291748047,7.40808582305908,3.0,0.059146910905838,-0.0529356710612774
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,96.5781478881836,0.633243381977081,88.0649976730347,165.985900878906,16.0059242248535,30.206,1.0,0.0,1.7656,21.3908653259277,26.3482475280762,-0.385159432888031,264.950439453125,0.121041655540466,0.553238451480865,-0.0234891343861818,1.0,1.57599997520447,6.0,-0.035192534327507,1.65096366405487,5.02956867218018,0.0,0.0327118970453739,-0.00172984669916332
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,105.598617553711,0.323671162128448,158.138996124268,75.5202407836914,14.003080368042,56.1667,1.0,0.0,3.4302,8.08699131011963,10.4574794769287,-0.258825659751892,169.705078125,0.0349450334906578,2.2284517288208,-0.0157572962343693,13.0,1.89400005340576,3.0,-0.00495727034285665,8.07939052581787,7.27350282669067,2.0,0.0550714135169983,0.00224458891898394
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,209.209167480469,0.535416007041931,124.097996711731,34.6677856445312,15.9949169158936,42.3178,0.0,0.0,2.3174,4.02115106582642,7.88849020004272,-0.359882533550262,89.3642959594727,0.0554654262959957,4.75022029876709,-0.0229606665670872,7.0,1.70000004768372,1.75,0.00449051754549146,5.11154460906982,6.6019139289856,4.0,0.0271290224045515,-0.0141614200547338
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,310.204467773438,0.313799649477005,255.261001586914,45.5755271911621,31.9740753173828,73.22,2.0,0.0,4.4208,9.69216060638428,13.6399726867676,-0.322622269392014,92.1602249145508,0.323851048946381,9.18393039703369,-0.247291162610054,4.0,4.16699981689453,7.04,0.179173097014427,0.0,12.3679056167603,0.0,0.0478857606649399,-0.112907931208611
+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%2Fs1,240.331619262695,0.430741906166077,160.130995750427,38.8472328186035,15.9949178695679,53.6578,1.0,0.0,2.7051,6.45881986618042,9.04520225524902,-0.391886323690414,91.6852493286133,0.0787063166499138,0.0472627617418766,-0.021764824166894,6.0,2.51300001144409,2.26843100189036,-0.0196638964116573,11.3998241424561,7.81709241867065,1.0,0.136001110076904,0.00064987363293767
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,94.9723739624023,0.301102817058563,122.105997085571,49.2932548522949,14.0030784606934,44.1967,1.0,0.0,-1.2291,2.35636472702026,6.40154218673706,-0.414708852767944,135.034622192383,0.137965649366379,5.48824310302734,-0.134289294481277,2.0,0.866999983787537,5.53086419753086,0.106705017387867,0.0,5.80058479309082,0.0,0.315891414880753,-0.0455887913703918
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,161.81413269043,0.51308262348175,78.0499982833862,27.669153213501,15.9979429244995,26.5532,2.0,0.0,-1.438,3.50402116775513,5.03438329696655,-0.419851034879684,83.92919921875,0.158862069249153,0.25482302904129,-0.0632346495985985,0.0,-0.462000012397766,5.33333333333333,-0.0640473663806915,0.0,4.0685338973999,0.0,0.140021905303001,0.0677055940032005
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,192.55908203125,0.217903792858124,72.0659980773926,18.3759288787842,12.1100749969482,29.628,0.0,4.0,2.1386,6.27623462677002,7.36723661422729,-0.178678497672081,59.1234664916992,0.00322314188815653,3.29277324676514,-0.0013001092011109,4.0,3.00399994850159,5.33333333333333,-4.49999570264481e-05,0.0,4.30940103530884,0.0,0.0352400131523609,0.00037234285264276
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,234.657928466797,0.182692155241966,160.22200012207,34.5773582458496,31.973072052002,54.688,0.0,0.0,3.9648,7.02763795852661,9.72897052764893,-0.131098002195358,85.3153839111328,0.0196872893720865,10.5521020889282,0.00226076738908887,0.0,3.66599988937378,9.14285714285714,-0.0132690677419305,0.0,9.11999607086182,0.0,0.128792196512222,-0.00348744099028409
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-40.1805839538574,0.283772706985474,259.046993255615,153.462997436523,34.970157623291,68.3655,1.0,1.0,4.5982,8.34005832672119,11.5657291412354,-0.310205847024918,287.231719970703,0.312301576137543,4.44577217102051,-0.11192474514246,15.0,2.5090000629425,3.72889417360285,-0.0392301380634308,13.8095893859863,10.203085899353,5.0,0.0501040518283844,-0.0194635111838579
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,243.977066040039,0.402765035629272,134.116996765137,32.3315467834473,14.0030794143677,49.4664,1.0,0.0,2.6114,9.32266330718994,11.2567272186279,-0.302477806806564,80.0237274169922,0.0165861845016479,0.203581437468529,-0.00550848431885242,7.0,2.52900004386902,3.26530612244898,-0.00387956527993083,7.17834424972534,7.00807189941406,2.0,0.0620730444788933,-0.000308232178213075
+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%2C1-2H3,163.475616455078,0.19729195535183,232.149993896484,105.239738464355,15.9979286193848,66.902,4.0,0.0,1.9715,7.03883028030396,11.2271699905396,-0.316265761852264,192.133529663086,0.562454223632812,3.63855624198914,-0.290809392929077,6.0,2.86299991607666,5.68047337278106,0.122864536941051,10.5222234725952,10.7184152603149,1.0,0.11785963177681,-0.390939861536026
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,360.710876464844,0.204083532094955,232.149993896484,120.670440673828,15.9979286193848,70.202,4.0,0.0,3.2334,14.0192394256592,19.6825199127197,-0.316609382629395,171.484741210938,0.536570012569427,2.94053912162781,-0.333994030952454,3.0,3.34800004959106,13.2871972318339,0.121945731341839,5.6851863861084,11.7040605545044,0.0,0.0383068658411503,-0.032109722495079
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,215.50439453125,0.510160505771637,112.086997032166,25.5838108062744,16.0059261322021,39.346,1.0,1.0,2.3218,4.28570175170898,7.03870391845703,-0.385107696056366,71.4017486572266,0.127675086259842,2.53669333457947,-0.0230213887989521,2.0,1.7960000038147,8.0,-0.0375570096075535,3.30192732810974,6.3998122215271,0.0,0.150151625275612,-0.0143013447523117
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,203.812133789062,0.310888767242432,163.980997085571,33.4819869995117,78.9185180664062,42.553,0.0,0.0,3.3517,7.96894454956055,9.24954032897949,-0.196194723248482,88.1052474975586,0.0292395427823067,0.23843689262867,-0.011964843608439,0.0,4.36999988555908,7.2,-0.0024591232649982,0.0,7.20660161972046,0.0,0.0515090674161911,-0.000189749858691357
+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%2C1H3,115.875709533691,0.343831390142441,196.163994789124,202.513656616211,15.9949188232422,69.8038,0.0,0.0,4.6853,18.7195739746094,22.254976272583,-0.360442668199539,290.555755615234,0.0561558976769447,1.5815577507019,-0.0182656440883875,7.0,5.78499984741211,7.05817174515235,-0.0116285877302289,7.14251279830933,10.4134693145752,2.0,0.0531878545880318,-0.000778372399508953
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,111.652755737305,0.321144431829453,142.09299659729,48.6448249816895,15.9982604980469,43.5046,2.0,0.0,2.0001,6.40905666351318,8.59343338012695,-0.383398681879044,130.521530151367,0.193338453769684,0.103555239737034,-0.0884026512503624,10.0,0.61599999666214,2.84444444444444,-0.0306450296193361,5.02304172515869,6.15104198455811,2.0,0.0217084884643555,0.0540235042572021
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,134.620483398438,0.64710658788681,76.0539979934692,22.9461708068848,16.0059242248535,25.519,1.0,1.0,1.2314,1.88635194301605,4.02596950531006,-0.389415293931961,78.6202239990234,0.132057368755341,0.172474086284637,-0.0442985966801643,1.0,1.66400003433228,5.33333333333333,-0.0193438325077295,1.41421353816986,4.27005577087402,0.0,0.200506344437599,-0.00210653175599873
+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-,295.347381591797,0.199881196022034,266.190993309021,115.354423522949,15.9969291687012,78.9502,2.0,4.0,2.9351,18.3544864654541,22.1139850616455,-0.316517621278763,177.418182373047,0.496383905410767,0.403479039669037,-0.367459028959274,15.0,2.51799988746643,4.48753462603878,0.152542471885681,13.060170173645,11.9560508728027,3.0,0.0406766049563885,-0.0262532401829958
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,159.052749633789,0.265454649925232,172.094995498657,52.1412086486816,15.9992866516113,46.5983,1.0,1.0,1.2219,5.21732902526855,9.02014827728271,-0.377006977796555,126.524864196777,0.506510674953461,0.296916007995605,-0.212684229016304,11.0,1.25800001621246,2.47933884297521,0.010284423828125,7.06555128097534,7.4040093421936,4.0,0.0155079327523708,-0.296291530132294
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,3.37054443359375,0.394323974847794,136.065997123718,57.255012512207,18.9984073638916,34.7238,1.0,0.0,1.2186,3.53361797332764,5.4249792098999,-0.411726087331772,168.356109619141,0.224244058132172,0.89113599061966,-0.0574286133050919,10.0,1.13800001144409,1.99111111111111,-0.105574205517769,2.94168281555176,16.6130867004395,2.0,1.06598294635774e-08,0.0603765957057476
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,150.556091308594,0.30671900510788,186.148995399475,81.4700317382812,15.9949188232422,61.6284,1.0,0.0,2.8478,11.8535442352295,14.3385515213013,-0.34079173207283,167.669799804688,0.163337916135788,0.680955052375793,-0.084105484187603,8.0,1.65600001811981,3.8109640831758,-0.00287097902037203,10.4424104690552,8.3888578414917,3.0,0.0647741556167603,-0.018313929438591
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,478.494720458984,0.368350714445114,158.138996124268,35.1491165161133,14.003080368042,62.0774,1.0,0.0,2.7104,17.2466583251953,20.4667892456055,-0.316010445356369,58.9383087158203,0.0639917030930519,6.75272178649902,-0.0352888740599155,0.0,4.80000019073486,12.0,-7.01408644090407e-05,0.0,9.5710678100586,0.0,0.043932992964983,0.00270004174672067
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,163.022735595703,0.286701619625092,176.15599822998,48.8249359130859,31.972677230835,53.1588,2.0,1.0,1.6742,5.85041332244873,9.51439571380615,-0.32416495680809,120.71720123291,0.290997445583344,2.21414399147034,-0.213393092155457,6.0,2.26799988746643,6.25,0.0626395270228386,0.333333343267441,8.55198383331299,0.0,0.168752834200859,0.0446662381291389
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,276.517761230469,0.516848385334015,112.086997032166,33.1006469726562,16.0059261322021,39.44,1.0,0.0,2.5458,8.79023838043213,10.3110380172729,-0.385161161422729,76.915771484375,0.121041655540466,1.74187207221985,-0.0234891343861818,1.0,2.71399998664856,8.0,-0.0351925380527973,1.91925978660583,6.44378232955933,0.0,0.0610587000846863,-0.00172985868994147
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,182.6142578125,0.874144494533539,64.0429983139038,13.8613796234131,15.9974174499512,20.053,1.0,0.0,0.7968,1.6608407497406,3.3127429485321,-0.402844548225403,49.2934608459473,0.168022021651268,0.499707609415054,-0.0895852074027061,0.0,0.526000022888184,0.64,0.00557419145479798,0.0,3.23667550086975,0.0,0.145684495568275,0.0
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,291.232574462891,0.244894787669182,184.243999481201,36.1917877197266,31.973072052002,64.466,0.0,0.0,4.053,5.76131582260132,11.0373706817627,-0.166104257106781,80.1523666381836,0.0531855337321758,0.0317552387714386,-0.029333308339119,0.0,4.42999982833862,11.1111111111111,0.00139558664523065,0.0,10.1063442230225,0.0,0.0748876109719276,0.0023224176838994
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,113.835678100586,0.436140477657318,100.079998016357,44.6637115478516,14.0499839782715,29.694,2.0,0.0,1.59396,4.7239203453064,5.90358018875122,-0.436738014221191,123.665260314941,0.197031334042549,0.190969005227089,-0.0318293534219265,2.0,0.228000000119209,7.2,-0.0521659031510353,0.0,4.72285413742065,0.0,0.0664753913879395,0.00860859267413616
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,-85.4212799072266,0.304477363824844,303.758996963501,82.3107299804688,78.9204025268555,41.6877,2.0,0.0,2.6972,1.92081439495087,4.16093397140503,-0.268017917871475,225.344085693359,0.226065590977669,4.56164169311523,-0.172798112034798,0.0,1.71099996566772,1.25,0.0812896341085434,0.0,8.62393379211426,0.0,0.203009754419327,-0.0416566878557205
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,98.9151306152344,0.285271525382996,192.128994941711,104.313491821289,15.9969234466553,56.2876,0.0,0.0,2.8901,9.78445529937744,12.065936088562,-0.361396819353104,204.984634399414,0.227745860815048,0.400562405586243,-0.081594318151474,15.0,1.5789999961853,3.5,-0.0167389214038849,12.3619976043701,7.92147779464722,4.0,0.0711334422230721,-0.0170879382640123
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,51.7171516418457,0.419312238693237,116.074996948242,43.2385864257812,15.9982595443726,33.4943,1.0,1.0,1.2047,3.35917139053345,5.49133348464966,-0.385824024677277,134.673080444336,0.196223646402359,0.204575285315514,-0.0632289424538612,9.0,0.989000022411346,1.70414201183432,-0.00166911992710084,5.67623996734619,4.74221324920654,2.0,1.7478924974057e-07,-0.0791966766119003
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-23.4409122467041,0.421178668737411,195.978996276855,67.758186340332,78.9183349609375,41.1943,1.0,1.0,1.9672,3.32756996154785,5.90590333938599,-0.385817587375641,190.016235351562,0.211717575788498,0.819024980068207,-0.0657668933272362,9.0,1.53100001811981,1.99111111111111,0.00831478927284479,7.48569059371948,6.62882375717163,3.0,3.73899382566378e-08,-0.0708924755454063
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,192.758270263672,0.458809375762939,124.097996711731,48.5762825012207,15.9949169158936,43.5288,1.0,0.0,1.8068,4.95064163208008,7.71058702468872,-0.377409696578979,114.937301635742,0.0844341218471527,2.38177490234375,-0.0301464945077896,2.0,2.40899991989136,5.53086419753086,-0.0126842586323619,1.5,7.01612758636475,0.0,0.117000058293343,0.000686282524839044
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,136.17268371582,0.574418127536774,100.0759973526,41.2106513977051,15.9949159622192,32.8438,0.0,0.0,1.7006,4.18087196350098,5.94295644760132,-0.360418170690536,113.483985900879,0.0563906729221344,1.65559685230255,-0.0184875503182411,7.0,1.33800005912781,1.8,-0.0115306871011853,5.65685415267944,4.75661468505859,2.0,0.0165020003914833,-0.000449547660537064
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,90.2021942138672,0.487374514341354,112.086997032166,33.5717315673828,16.0059261322021,36.5665,1.0,1.0,1.8075,3.3443751335144,5.96286916732788,-0.380506157875061,108.95760345459,0.138233870267868,2.13685917854309,-0.0584898926317692,8.0,1.45500004291534,1.70414201183432,-0.0137306666001678,5.67623996734619,5.29499959945679,2.0,0.0154944220557809,0.0108015416190028
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,28.9819450378418,0.361276686191559,163.538995742798,72.6611862182617,34.9688529968262,42.7915,2.0,0.0,2.1266,6.8422679901123,8.5863389968872,-0.315172463655472,183.498031616211,0.305643141269684,2.52079129219055,-0.206847339868546,9.0,1.24699997901917,2.5,0.0992873162031174,7.06555128097534,6.75979089736938,2.0,0.010384626686573,-0.0288956817239523
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,196.339050292969,0.335267573595047,156.095995903015,35.9178848266602,15.9983024597168,44.747,3.0,0.0,1.2847,5.8161678314209,8.65776824951172,-0.39753195643425,93.6326446533203,0.445106387138367,0.0933302491903305,-0.265867084264755,5.0,1.06700003147125,3.515625,0.0227506589144468,4.06965494155884,7.33762884140015,0.0,0.093805730342865,0.107959978282452
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,-120.400382995605,0.303528368473053,203.074994087219,98.2087860107422,19.0012550354004,41.9308,0.0,0.0,2.8424,3.90871024131775,6.82748365402222,-0.385704457759857,253.730163574219,0.381280779838562,0.349517434835434,-0.168750241398811,10.0,2.83400011062622,2.99432892249527,0.113098442554474,5.85380077362061,6.57686805725098,3.0,0.0268864165991545,-0.028072252869606
+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,,,132.073996543884,,22.9897708892822,31.5915,2.0,0.0,0.1939,,,-0.34377533197403,,0.359296292066574,,-0.113232351839542,10.0,1.71000003814697,1.99111111111111,0.0085165724158287,5.55315780639648,4.66486310958862,2.0,,-0.186019986867905
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,14.6564540863037,0.587085962295532,211.839997291565,49.205738067627,78.91943359375,33.5948,1.0,0.0,1.1371,2.16887307167053,3.77889180183411,-0.394006848335266,153.231704711914,0.159825444221497,1.6643580198288,-0.0318429954349995,0.0,1.5809999704361,3.0,-0.0662257596850395,2.0,6.36669921875,0.0,0.178974092006683,-0.0101871890947223
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-253.377426147461,0.225695297122002,201.286994934082,78.1872024536133,34.9729766845703,35.784,0.0,0.0,3.1603,1.48704266548157,3.29022336006165,-0.139938309788704,270.964447021484,0.249357908964157,8.33938884735107,-0.0902454033493996,0.0,3.22900009155273,2.66666666666667,-0.121731474995613,0.0,6.74681758880615,0.0,0.240013405680656,0.0872979238629341
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,145.101211547852,0.53296959400177,112.086997032166,32.0761375427246,15.9949169158936,37.4848,0.0,0.0,1.9546,5.08175849914551,6.99536085128784,-0.360421270132065,95.4591522216797,0.056159932166338,0.905542552471161,-0.0182580482214689,7.0,1.80200004577637,2.0,-0.0116461254656315,6.59753942489624,5.46372127532959,2.0,0.061700027436018,-0.000771599356085062
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,97.2018127441406,0.480864614248276,136.108996391296,43.5372314453125,15.9949169158936,45.6128,0.0,0.0,2.5454,4.57835388183594,7.26647043228149,-0.359797745943069,125.229232788086,0.0548681356012821,1.91739404201508,-0.0177934989333153,11.0,1.87699997425079,1.45124716553288,-0.00858565140515566,10.127366065979,5.98866558074951,1.0,1.23288446118863e-08,-0.0010085750836879
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,60.8928031921387,0.594525456428528,62.0509986877441,71.2214202880859,14.049955368042,20.427,1.0,1.0,1.08608,2.57043719291687,3.63200044631958,-0.435488194227219,174.097839355469,0.10608883947134,0.603729009628296,-0.0167555343359709,2.0,0.675999999046326,4.0,-0.0390853472054005,0.0,2.93877744674683,0.0,0.102672703564167,0.00180173292756081
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,-70.202392578125,0.272688388824463,167.088994979858,85.2690505981445,19.0012531280518,36.159,1.0,0.0,2.57708,4.09429693222046,6.48187875747681,-0.256300181150436,224.776443481445,0.358319878578186,4.60102510452271,-0.201477602124214,8.0,1.54799997806549,2.77777777777778,0.044655941426754,6.26120090484619,5.89050817489624,2.0,0.0220675487071276,0.0289988331496716
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-94.501953125,0.194819450378418,176.086996078491,95.8212127685547,16.0169982910156,48.823,0.0,0.0,2.8578,4.81993913650513,7.38748788833618,-0.275286048650742,243.78173828125,0.115718580782413,0.301181435585022,0.00488941185176373,12.0,2.68199992179871,2.72108843537415,-0.00726375402882695,5.85380077362061,6.75947093963623,3.0,0.0228026118129492,-0.00685753207653761
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.31099319458008,0.381090223789215,193.986996650696,99.2032089233398,78.9185180664062,43.5995,2.0,0.0,2.3325,4.75000381469727,6.79799604415894,-0.344701200723648,222.137176513672,0.113161109387875,2.49292516708374,-0.0592368766665459,9.0,1.50800001621246,2.28571428571429,0.0120586138218641,6.4474196434021,6.72057580947876,2.0,0.0154925649985671,0.00657617952674627
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,-66.3079452514648,0.301402568817139,209.543994903564,92.8127822875977,34.9688529968262,51.6135,2.0,0.0,2.558,6.14625215530396,8.82869625091553,-0.318470239639282,232.635284423828,0.369688898324966,0.116758890450001,-0.185617685317993,12.0,0.975000023841858,2.99432892249527,0.13026137650013,6.83080291748047,7.94615077972412,3.0,0.0355623625218868,-0.121132485568523
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,345.455352783203,0.248686894774437,176.137996673584,26.3527660369873,14.0060939788818,59.378,4.0,0.0,-1.8278,6.12665367126465,10.4101858139038,-0.330937415361404,57.2853698730469,0.251008808612823,3.8282835483551,-0.135843008756638,0.0,-1.12999999523163,4.88888888888889,-0.06846883893013,0.0,9.12019538879395,0.0,0.107720196247101,0.0499100051820278
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,258.855346679688,0.237101957201958,184.105995178223,46.317440032959,15.9979248046875,51.734,4.0,0.0,1.673,8.90629959106445,12.5063333511353,-0.31689265370369,100.654243469238,0.536981642246246,0.000282240012893453,-0.333402872085571,3.0,1.49399995803833,9.37278106508876,0.119543395936489,4.55118703842163,8.87563419342041,0.0,0.0532478205859661,-0.0290765035897493
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,-73.0236587524414,0.520342409610748,158.970995903015,84.993782043457,34.9701538085938,38.1268,0.0,0.0,2.699,3.04645872116089,5.10371828079224,-0.358385443687439,225.210433959961,0.114974081516266,2.48913717269897,-0.022205026820302,7.0,1.88900005817413,1.70414201183432,-0.0325732119381428,5.85380077362061,5.94705104827881,3.0,3.49796880350084e-09,-0.00457754777744412
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,219.880722045898,0.640988647937775,100.0759973526,14.5309686660767,15.9949159622192,31.4548,1.0,0.0,1.1673,1.6955953836441,4.36823844909668,-0.392198830842972,46.455680847168,0.0752639174461365,0.0862596929073334,-0.0240267813205719,0.0,1.22500002384186,0.622837370242215,-0.011879407800734,8.2033634185791,5.00769138336182,0.0,0.276603490114212,-0.0016848286613822
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,247.181304931641,0.443527340888977,126.093997001648,19.7261276245117,15.9949169158936,45.3215,2.0,0.0,-0.3196,3.24346399307251,6.87061834335327,-0.394438356161118,55.173583984375,0.182133629918098,0.102080248296261,-0.0790947452187538,0.0,1.12000000476837,3.70247933884298,-0.0810563489794731,1.63299322128296,7.4633412361145,0.0,0.160140424966812,0.094440884888172
+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,118.316368103027,0.258456826210022,218.193994522095,118.503242492676,14.0030822753906,75.109,1.0,0.0,4.4156,11.7807893753052,15.562066078186,-0.247328251600266,215.628051757812,0.0749742612242699,7.24740219116211,-0.0335966683924198,18.0,2.77099990844727,3.32179930795848,-0.00958143826574087,17.0738658905029,9.95276737213135,4.0,6.44322381049278e-06,0.00394858559593558
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,249.211944580078,0.251584976911545,239.192999839783,95.5812225341797,31.9730739593506,66.3155,3.0,0.0,3.6538,10.0029411315918,14.8002519607544,-0.298808127641678,165.01237487793,0.444515347480774,4.54286575317383,-0.403440684080124,4.0,2.21600008010864,7.04,0.353955000638962,0.0,10.8809242248535,0.0,0.0903048515319824,-0.172457680106163
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,200.649795532227,0.61592823266983,74.0619983673096,18.2228584289551,14.0090990066528,29.3221,1.0,0.0,0.2728,2.36688089370728,4.61611652374268,-0.360699981451035,57.6693649291992,0.0269859880208969,0.0310112107545137,-0.0086546540260315,0.0,0.972000002861023,3.0,-0.00449029682204127,0.0,4.73205089569092,0.0,0.178281828761101,-0.000348042667610571
+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%2C1-2H3,314.864990234375,0.18797579407692,256.171993255615,105.621543884277,15.9979305267334,76.823,4.0,0.0,3.6004,9.10868453979492,17.9251384735107,-0.312769204378128,164.197357177734,0.545336365699768,0.0384944416582584,-0.363818198442459,12.0,3.64599990844727,6.54934601664685,0.193818584084511,11.9466505050659,12.1850347518921,2.0,0.0395067445933819,-0.032525472342968
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,190.814743041992,0.127306953072548,108.098997116089,26.9688472747803,12.1500968933105,40.531,0.0,0.0,2.81,4.4755916595459,6.8174614906311,-0.209916934370995,77.8354110717773,0.00105927919503301,3.17089247703552,-0.000127162595163099,6.0,3.44199991226196,2.0,-0.000321628234814852,4.74510288238525,5.96410179138184,1.0,0.133846282958984,-7.63912903494202e-05
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-249.960144042969,0.362385421991348,265.329993247986,164.783798217773,34.9729766845703,53.1568,0.0,0.0,4.6592,3.22788405418396,5.86913633346558,-0.356198877096176,356.253387451172,0.226349651813507,7.20278263092041,-0.00179769203532487,7.0,3.61999988555908,1.5625,-0.111216224730015,0.0,9.11668109893799,6.0,6.39188302287153e-09,-0.0553342513740063
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,109.5149974823,,34.9698524475098,35.1487,1.0,0.0,-0.2402,,,-0.345290243625641,,0.140168607234955,0.486227303743362,-0.0810559466481209,0.0,1.69799995422363,6.0,0.0127998143434525,0.0,6.92717218399048,0.0,,-0.0405138731002808
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,40.8650093078613,0.208062425255775,230.110994338989,96.5128860473633,16.0171489715576,57.943,4.0,0.0,1.6912,11.6409120559692,14.1150274276733,-0.319447696208954,209.694671630859,0.62351667881012,0.000585640023928136,-0.378775507211685,15.0,1.79900002479553,3.72889417360285,0.235454678535461,8.09800910949707,9.12875461578369,3.0,0.0263972859829664,-0.119339421391487
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-32.0910339355469,0.482346028089523,169.964997291565,60.8770523071289,78.9185180664062,33.6018,1.0,0.0,1.5497,2.98557257652283,4.68268489837646,-0.357260197401047,182.673522949219,0.161398991942406,0.698060274124146,-0.0698763430118561,7.0,1.0,1.48760330578512,-0.0459087863564491,2.94168281555176,5.59043884277344,2.0,4.69804861680245e-09,0.055652778595686
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,137.916213989258,0.72569751739502,64.0429983139038,24.0693321228027,16.0059242248535,20.972,1.0,1.0,0.9854,2.81936717033386,3.92258071899414,-0.389461845159531,80.5142974853516,0.132066667079926,0.155472487211227,-0.0442660227417946,1.0,1.15600001811981,4.0,-0.0192874670028687,0.0,3.3998122215271,0.0,0.10430870950222,-0.0023360603954643
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,-68.6782913208008,0.360843002796173,197.670999526978,81.7023849487305,34.9688529968262,51.882,1.0,0.0,3.2384,5.0894832611084,7.26933813095093,-0.26657110452652,220.014312744141,0.104978561401367,5.18973970413208,-0.0729134604334831,7.0,1.77900004386902,1.45124716553288,0.0307510402053595,6.4474196434021,8.00967979431152,3.0,0.0571489073336124,-0.022639213129878
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,111.437606811523,0.359585016965866,227.884994506836,57.9291038513184,15.9949178695679,50.8944,2.0,0.0,3.8824,6.95731592178345,8.99889659881592,-0.302669763565063,144.595520019531,0.137390077114105,0.0277555603533983,-0.0364430397748947,9.0,0.372000008821487,1.6,-0.0264582820236683,8.42163562774658,6.50210618972778,2.0,0.0436718203127384,0.00258159916847944
+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,,,228.11899471283,,22.9897708892822,61.7245,2.0,0.0,3.8464,,,-0.412000238895416,,0.315698623657227,,0.013379342854023,17.0,,2.56,-0.0538613796234131,10.5838384628296,8.91417217254639,3.0,,-0.0804107561707497
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,301.879364013672,0.477567970752716,134.116996765137,7.72994804382324,14.0030794143677,45.9251,1.0,0.0,1.1971,2.46359419822693,5.77592945098877,-0.324847966432571,22.3088417053223,0.0250725504010916,2.4922935962677,-0.00619121035560966,0.0,2.31200003623962,0.877914951989026,-0.00590305589139462,10.3923044204712,7.05204153060913,0.0,0.28286799788475,-0.000406366802053526
+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%2Fs1,331.275909423828,0.237873703241348,272.217992782593,77.6750793457031,15.9982643127441,87.5935,2.0,2.0,3.8715,10.3608798980713,14.5366954803467,-0.350781917572021,130.948471069336,0.194334834814072,1.89695525169373,-0.09685567766428,4.0,6.11299991607666,2.60631001371742,0.0181352011859417,16.7050762176514,14.4848537445068,0.0,0.126202151179314,-0.00550732528790832
+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,112.817932128906,0.324983388185501,196.163994789124,118.91333770752,15.9949188232422,64.7158,1.0,0.0,2.5557,6.23656797409058,10.4028730392456,-0.369098007678986,217.258666992188,0.091385506093502,5.93068599700928,-0.0436969622969627,6.0,2.07500004768372,2.65140478668054,-0.00435632048174739,9.06131935119629,8.79806613922119,2.0,0.168931022286415,0.0021397341042757
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,-23.9428062438965,0.463390409946442,125.513997077942,50.5887031555176,34.9693794250488,30.9118,1.0,0.0,1.4406,2.76269936561584,4.69525098800659,-0.344673603773117,165.140274047852,0.159899801015854,1.54306089878082,-0.115299142897129,7.0,0.824000000953674,1.8,0.0677288994193077,3.30192732810974,4.76037120819092,2.0,7.33949567788272e-10,-0.0390674099326134
+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%2C1-5H3,452.484771728516,0.201694160699844,283.183997154236,46.8647651672363,31.9720726013184,79.249,4.0,0.0,4.2353,10.1057891845703,16.0212383270264,-0.309417396783829,77.217414855957,0.543546617031097,4.06869220733643,-0.45906063914299,11.0,3.07500004768372,5.47919143876338,0.413914769887924,3.08086538314819,13.7544717788696,3.0,0.0693357884883881,-0.362432897090912
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,159.654205322266,0.141303911805153,96.0879974365234,27.3358631134033,12.1500825881958,35.916,0.0,0.0,2.3034,5.1854944229126,6.8885555267334,-0.208589196205139,83.6219635009766,0.00292761926539242,5.27253437042236,-0.00091627036454156,6.0,2.8659999370575,1.8,-0.00011880823149113,5.65685415267944,5.30940103530884,2.0,0.0253069698810577,-2.99999337585177e-05
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,103.033027648926,0.455542147159576,102.071997642517,31.3026733398438,15.9949169158936,29.6245,2.0,1.0,0.8941,3.33555507659912,4.9409761428833,-0.325649857521057,101.971237182617,0.219635352492332,0.448096364736557,-0.0921366959810257,8.0,-0.426999986171722,1.8,0.000681488832924515,3.49413561820984,4.24221324920654,1.0,2.36307158729687e-07,-0.0765260607004166
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,306.270202636719,0.471219152212143,110.094997406006,33.1290435791016,14.0091009140015,43.2431,1.0,0.0,1.5872,9.96867084503174,11.5345668792725,-0.361126929521561,73.1892929077148,0.0270459596067667,4.56976127624512,-0.008552186191082,0.0,2.95099997520447,8.0,-0.00479573383927345,1.91925978660583,6.69023466110229,0.0,0.047246415168047,-0.000169157283380628
+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%2Fs1,305.611297607422,0.240299105644226,272.217992782593,66.0900268554688,15.9982643127441,87.6635,2.0,1.0,4.0156,10.1572313308716,14.1037368774414,-0.350782245397568,120.783393859863,0.196543991565704,4.61562252044678,-0.0988880395889282,4.0,5.77600002288818,2.60631001371742,0.0151889445260167,16.7050762176514,14.537260055542,0.0,0.105953752994537,-0.00609705271199346
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,267.312316894531,0.347093939781189,152.107995986938,33.2962303161621,15.9977865219116,47.873,2.0,0.0,2.6624,9.61609268188477,11.8123092651367,-0.329210251569748,78.4788665771484,0.2642782330513,3.18051552772522,-0.152339711785316,3.0,3.31299996376038,4.0,0.0612950883805752,5.1481785774231,7.84359455108643,0.0,0.0695978626608849,-0.0332842506468296
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,58.575813293457,0.155320033431053,144.131996154785,108.1416015625,12.1101980209351,55.233,0.0,1.0,3.6271,10.5957164764404,13.5189266204834,-0.146476581692696,218.347991943359,0.000915230135433376,10.731520652771,-6.11804280197248e-05,8.0,4.70900011062622,2.77777777777778,-0.000313612486934289,6.59753942489624,8.09385776519775,2.0,0.0783833265304565,-7.96215899754316e-05
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,209.654739379883,0.344407230615616,162.126996040344,48.6196899414062,15.9949178695679,55.3905,2.0,1.0,2.3453,7.10651779174805,10.1987705230713,-0.297453075647354,112.076553344727,0.215062648057938,1.65688383579254,-0.0999526754021645,9.0,1.80999994277954,3.0,-0.0127471759915352,7.48614168167114,8.15642642974854,2.0,0.0595931522548199,0.0100571168586612
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-72.954345703125,0.420676082372665,273.890995979309,124.460083007812,78.91943359375,48.2218,1.0,0.0,2.78888,3.9601526260376,6.20009088516235,-0.357216566801071,268.363922119141,0.194551303982735,2.5115909576416,-0.0352642126381397,9.0,1.88199996948242,1.97530864197531,-0.0500028543174267,6.60385465621948,8.47704982757568,4.0,2.46335529752173e-09,0.0253994632512331
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,132.932601928711,0.433552473783493,116.074996948242,35.4582290649414,15.9959182739258,34.6588,0.0,0.0,1.4008,4.60845375061035,6.6930947303772,-0.360407471656799,104.002250671387,0.207648083567619,0.116758890450001,-0.098047435283661,8.0,0.975000023841858,2.0,-0.00579595705494285,5.11154460906982,5.16486310958862,2.0,0.0141119295731187,-0.0440394021570683
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,155.253768920898,0.254357188940048,212.188997268677,60.3683700561523,31.9720726013184,56.034,4.0,0.0,2.5093,7.29204893112183,10.6386890411377,-0.327504396438599,139.205291748047,0.27726799249649,0.00559504004195333,-0.204911693930626,10.0,0.861000001430511,2.39714625445898,0.158059909939766,5.98999404907227,9.06154155731201,2.0,0.149062961339951,-0.129307955503464
+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,166.065078735352,0.258827358484268,263.170994758606,103.647369384766,30.973762512207,85.8345,1.0,0.0,3.326,5.73157930374146,13.4059934616089,-0.300362050533295,189.886596679688,0.122577577829361,3.65039229393005,-0.0313583686947823,20.0,1.97699999809265,3.12244897959184,-0.0252282340079546,15.8594980239868,11.2396583557129,3.0,0.145115926861763,-0.00465832697227597
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,70.0386047363281,0.283175587654114,137.528997421265,48.3703765869141,34.9688529968262,34.1894,3.0,0.0,0.851,3.35489511489868,5.78116989135742,-0.28402578830719,138.988830566406,0.173901379108429,0.00822648964822292,-0.139572754502296,4.0,1.33200001716614,2.0,0.125052362680435,2.0800838470459,5.99570083618164,0.0,0.0705752223730087,-0.0976873189210892
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,-351.534545898438,0.183313235640526,166.114995956421,129.204223632812,34.9739570617676,52.8266,0.0,0.0,0.4776,3.41274070739746,5.41933298110962,-0.143226534128189,356.817901611328,0.195325762033463,13.2059564590454,-0.0433839522302151,4.0,4.4520001411438,3.7037037037037,-0.0667404532432556,0.0,8.80336093902588,0.0,0.159686714410782,-0.00285590719431639
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,175.290832519531,0.507853507995605,112.086997032166,33.9914321899414,15.9949169158936,36.8678,1.0,0.0,1.3148,3.11533355712891,5.69821119308472,-0.377120465040207,93.7132720947266,0.084070049226284,0.110955610871315,-0.0306271184235811,2.0,1.35000002384186,1.70414201183432,-0.0111814392730594,0.0,5.56009769439697,0.0,0.172586783766747,-6.87151405145414e-05
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,251.585021972656,0.332853883504868,160.134996414185,46.5824813842773,14.0040855407715,51.7405,2.0,0.0,1.7869,7.17120218276978,9.93009853363037,-0.31364431977272,102.170944213867,0.166362881660461,0.737193942070007,-0.101951651275158,6.0,0.559000015258789,3.0,-0.0570257753133774,4.74510288238525,7.86949872970581,1.0,0.117921657860279,0.098121128976345
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,-105.996612548828,0.364541381597519,180.074995994568,100.255950927734,15.9999933242798,45.7508,0.0,0.0,2.255,3.89895606040955,6.59258079528809,-0.401944428682327,251.954650878906,0.196679979562759,1.05472898483276,0.0265110768377781,13.0,0.903999984264374,2.47933884297521,-0.0533232837915421,4.58575630187988,6.20668458938599,3.0,0.0202056188136339,-0.104437246918678
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,48.2521133422852,0.462675213813782,133.536996841431,54.8071403503418,34.9693794250488,40.6014,1.0,0.0,2.2306,4.80803442001343,6.66712474822998,-0.300834268331528,153.916152954102,0.0458443500101566,1.04407525062561,-0.010837989859283,7.0,1.29299998283386,1.70414201183432,-0.0240701902657747,5.85380077362061,5.94329452514648,3.0,0.0149596687406301,0.0139094227924943
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,21.4423179626465,0.704080760478973,52.0319986343384,36.150764465332,16.0059242248535,16.261,1.0,2.0,0.3713,1.97144746780396,2.81182646751404,-0.382195264101028,129.190963745117,0.137713983654976,0.166790559887886,-0.0556201115250587,4.0,0.293000012636185,4.0,-0.0122001171112061,0.0,2.27005553245544,0.0,1.2605413246547e-07,-0.00103676482103765
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,-66.5093383789062,0.492988258600235,134.069996833801,87.1199417114258,31.9720726013184,36.9288,0.0,0.0,1.8236,4.05197620391846,5.88280963897705,-0.325787425041199,225.998870849609,0.112610802054405,0.256947606801987,-0.0143555505201221,10.0,1.72000002861023,2.28571428571429,-0.0114610809832811,5.65685415267944,5.02032470703125,2.0,2.54132430654863e-08,7.14058623998426e-05
+InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,133.790817260742,0.293444722890854,212.162994384766,75.3460006713867,15.995922088623,67.92,1.0,0.0,3.46,6.79994869232178,10.6530847549438,-0.336726784706116,163.508514404297,0.272335708141327,2.35714602470398,-0.0794417187571526,9.0,1.87699997425079,2.56,-0.0433403067290783,16.5180625915527,9.29710578918457,3.0,0.116818360984325,-0.104579694569111
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,294.063934326172,0.588961839675903,136.108996391296,10.7236042022705,15.9974184036255,45.527,1.0,0.0,2.7441,3.12638115882874,6.55880355834961,-0.390225172042847,30.2452907562256,0.154349341988564,1.71845877170563,-0.0509550981223583,0.0,2.59500002861023,1.11111111111111,-0.0452691540122032,2.82842707633972,7.81402587890625,0.0,0.250134825706482,0.0132318278774619
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,58.7167930603027,0.51353257894516,121.525997161865,50.6771697998047,34.9688529968262,35.8644,1.0,0.0,1.9222,3.38410115242004,5.24596357345581,-0.302465289831161,145.177185058594,0.0410009883344173,0.33108514547348,-0.0123502882197499,7.0,0.901000022888184,1.8,-0.00201437715440989,5.65685415267944,5.0206446647644,2.0,0.00166125281248242,-0.0010634494246915
+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,,,122.105997085571,,31.9728298187256,44.6301,6.0,0.0,0.8595,,,-0.328851848840714,,0.323518097400665,4.12496089935303,-0.224597156047821,6.0,5.40000009536743,3.11111111111111,0.0631789118051529,0.00104044668842107,15.0751514434814,2.0,,-0.000317534140776843
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,157.87646484375,0.500778317451477,100.0759973526,31.8217182159424,15.9949159622192,34.3648,1.0,0.0,1.1707,6.28550481796265,7.74274730682373,-0.406575053930283,92.6999816894531,0.094791166484356,0.311922252178192,-0.0441078767180443,2.0,1.79100000858307,5.0,-0.00416907155886292,2.55577230453491,5.2232346534729,0.0,0.0699660032987595,0.000961047306191176
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,139.590942382812,0.611802160739899,86.072998046875,34.5476875305176,14.0142469406128,28.974,1.0,0.0,1.39,3.6092574596405,5.23146629333496,-0.324785083532333,101.086441040039,0.0781575813889503,0.117580406367779,-0.0330635271966457,6.0,0.140000000596046,1.5,-0.0143486289307475,2.14913988113403,4.25661468505859,1.0,0.021397789940238,0.00725735398009419
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,130.924758911133,0.518762111663818,88.0649976730347,29.3438129425049,15.9949159622192,31.0178,1.0,2.0,1.1094,3.69244313240051,5.63729095458984,-0.388132452964783,92.7408676147461,0.0842875465750694,1.34536802768707,-0.0277638174593449,2.0,1.20299994945526,3.84,-0.0198554992675781,2.38110160827637,4.30058479309082,0.0,0.113546118140221,0.00437680585309863
+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%2Fs1,283.233734130859,0.492011576890945,136.108996391296,16.8118858337402,15.9979438781738,47.3498,1.0,0.0,2.4395,4.98068428039551,7.76942539215088,-0.417630910873413,45.035327911377,0.0752622708678246,0.430729687213898,-0.0240425206720829,0.0,3.21099996566772,2.21453287197232,-0.0120851658284664,6.83080291748047,7.87793493270874,0.0,0.130550727248192,-0.00141777843236923
+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%29,107.502647399902,0.260224342346191,202.147994995117,105.878303527832,15.995922088623,63.3746,2.0,0.0,3.0285,11.617317199707,14.1450147628784,-0.359741449356079,204.77375793457,0.190775126218796,2.30948805809021,-0.0956459268927574,16.0,1.89600002765656,3.49519890260631,0.0347440615296364,11.4499855041504,8.53779315948486,3.0,0.061776552349329,-0.0913020819425583
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,110.27417755127,0.31835675239563,174.13799571991,88.1997833251953,15.9949178695679,54.1115,2.0,0.0,2.3126,7.1575140953064,9.79305171966553,-0.287730872631073,184.233047485352,0.203898578882217,0.218088999390602,-0.0811159685254097,14.0,0.776000022888184,2.75,-0.00405489234253764,11.1108913421631,7.55161428451538,2.0,0.10110692679882,0.0195363946259022
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,17.7714996337891,0.243740737438202,130.081996917725,49.367000579834,16.0168704986572,40.001,0.0,0.0,2.4264,4.18216180801392,6.49455547332764,-0.275410950183868,152.729766845703,0.0582411661744118,0.354501157999039,-0.000891415576916188,9.0,3.21700000762939,2.28571428571429,-0.0195172075182199,5.11154460906982,5.57311105728149,2.0,0.0142223034054041,-0.00891489256173372
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,175.244064331055,0.784664988517761,62.0509986877441,11.8742580413818,14.0080556869507,20.7927,1.0,0.0,1.0147,1.61196196079254,3.44684481620789,-0.345280349254608,44.8260765075684,0.0641189962625504,0.94711822271347,-0.0346897058188915,0.0,0.330000013113022,0.64,0.00263020768761635,0.0,3.32842707633972,0.0,0.152270883321762,0.0
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,-8.41331577301025,0.385465145111084,147.543996810913,67.1323089599609,34.9688529968262,40.5794,2.0,0.0,1.79388,3.45445823669434,5.90904712677002,-0.334467887878418,185.326080322266,0.141130000352859,0.171810254454613,-0.0284731406718493,9.0,0.541999995708466,1.99111111111111,-0.00796394236385822,7.48569059371948,5.89050817489624,3.0,0.00113775057252496,-0.0369851142168045
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,256.063629150391,0.453695327043533,104.063997268677,19.592794418335,15.9959173202515,31.519,2.0,0.0,1.348,3.77563333511353,6.15599298477173,-0.310055136680603,53.8587455749512,0.262800455093384,0.907065749168396,-0.147773697972298,3.0,1.54100000858307,7.2,0.0218530427664518,0.0,5.8164963722229,0.0,0.182526558637619,0.00903296656906605
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,37.8620262145996,0.432092308998108,160.130995750427,84.878158569336,15.9949178695679,53.72,0.0,0.0,3.586,7.15367031097412,9.34573364257812,-0.308664560317993,196.759307861328,0.116519190371037,1.87115037441254,-0.0506212674081326,13.0,1.91700005531311,1.33333333333333,-0.0132126193493605,13.1604700088501,7.02705049514771,0.0,2.18890350289769e-09,0.00429434049874544
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,296.529174804688,0.381623536348343,172.141995429993,31.8594264984131,15.9949178695679,60.153,1.0,2.0,3.6582,6.55208301544189,10.3656454086304,-0.294703304767609,72.2415771484375,0.128190889954567,2.48629832267761,-0.0316778309643269,6.0,3.65000009536743,3.27272727272727,-0.0346379764378071,6.53404712677002,9.68426895141602,0.0,0.102270431816578,-0.00588914006948471
+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,138.180450439453,0.145495057106018,311.167993545532,167.955642700195,30.973762512207,88.8165,1.0,0.0,5.3315,12.0821294784546,17.0355892181396,-0.246067151427269,257.295928955078,0.483807504177094,7.67899513244629,-0.506972551345825,23.0,3.05100011825562,5.78566732412886,0.454294919967651,11.8764972686768,12.4644031524658,3.0,0.0948303192853928,-0.156585097312927
+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%29,191.433609008789,0.28043520450592,162.126996040344,49.8477058410645,16.0059261322021,53.6599,2.0,0.0,2.083,7.59482097625732,10.1587104797363,-0.351244390010834,117.109107971191,0.151726588606834,3.73880887031555,-0.0728432983160019,9.0,2.02600002288818,3.0,-0.000862291955854744,7.06555128097534,8.29500007629395,2.0,0.0859268680214882,-0.0061501651071012
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,400.976440429688,0.457969725131989,136.108996391296,19.7359313964844,15.9979438781738,49.6958,1.0,0.0,3.1194,16.2112331390381,17.4667797088623,-0.421722233295441,40.8829536437988,0.0834003686904907,7.29756212234497,-0.0336307436227798,0.0,4.2649998664856,10.0,-0.00744553282856941,0.0,7.8111743927002,0.0,0.0270943380892277,-0.000603174732532352
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,263.739715576172,0.409353107213974,140.096996307373,22.8311767578125,15.9959192276001,44.283,0.0,0.0,2.0122,6.35039854049683,9.003342628479,-0.349294304847717,59.6158676147461,0.300519555807114,0.726926743984222,-0.169532507658005,8.0,1.47699999809265,1.97530864197531,0.0200326517224312,4.58575630187988,7.04854726791382,3.0,0.0231077801436186,-0.0629015788435936
+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%2C1-2H3,297.566741943359,0.258870452642441,216.150994300842,56.1132164001465,15.998706817627,68.0185,1.0,1.0,3.4668,14.3691339492798,17.0743446350098,-0.375298082828522,108.886054992676,0.436508595943451,1.37639820575714,-0.213224649429321,10.0,3.39800000190735,5.44444444444444,-0.0571882985532284,8.7603759765625,10.5696802139282,3.0,0.0301084704697132,0.15274803340435
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-108.425231933594,0.532485544681549,146.379996299744,63.700366973877,34.9710578918457,27.3758,1.0,0.0,1.3489,1.79926550388336,3.19220280647278,-0.389718472957611,207.619277954102,0.239392504096031,1.53636026382446,-0.0809684842824936,0.0,1.33700001239777,5.33333333333333,-0.111551217734814,0.0,5.05600070953369,0.0,0.197003334760666,0.0728234425187111
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,42.0209999084473,,22.9897689819336,9.9744,3.0,0.0,-0.1183,,,-0.269533097743988,,0.00289858062751591,,-0.00120552268344909,3.0,-1.67900002002716,0.0,-0.000243767673964612,0.0,1.02456390857697,0.0,,0.0
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,-73.9726257324219,0.379169851541519,192.085995674133,85.5597152709961,34.9701538085938,50.4878,0.0,0.0,2.5634,3.95778846740723,7.76379060745239,-0.1925930082798,226.151184082031,0.183328747749329,0.0078322496265173,0.00673824455589056,13.0,2.57699990272522,2.75,-0.0202541593462229,5.11154460906982,7.12933444976807,4.0,0.0101128304377198,-0.0452435165643692
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,153.209564208984,0.455906242132187,102.071997642517,41.2090759277344,15.9949169158936,32.3065,0.0,0.0,1.7807,3.19424080848694,5.41206741333008,-0.266742676496506,110.262786865234,0.0232657622545958,1.03286564350128,0.0058974833227694,3.0,1.16299998760223,1.8,-0.0105061186477542,3.04182171821594,4.92996120452881,0.0,0.105239950120449,-0.00612894864752889
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,340.042236328125,0.464744687080383,110.094997406006,11.1102228164673,14.0091009140015,43.2651,1.0,0.0,1.5888,11.6463823318481,12.8906993865967,-0.363884657621384,28.0465354919434,0.0296331718564034,5.83222484588623,-0.0120891109108925,0.0,3.05999994277954,8.0,-0.00252518872730434,0.0,6.52709770202637,0.0,0.0356621481478214,-0.000196016044355929
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,98.4841842651367,0.157267838716507,84.076997756958,42.7784843444824,12.1500682830811,31.179,0.0,0.0,1.995,3.4548716545105,5.28803396224976,-0.210179626941681,123.687545776367,0.00145821506157517,3.42176008224487,-0.000488055811729282,6.0,2.47399997711182,1.5,-0.000225165713345632,3.04182171821594,4.38675117492676,1.0,0.0197823010385036,-1.5397899915115e-05
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,113.39518737793,0.337012231349945,142.09299659729,61.5270767211914,15.9959192276001,43.5046,2.0,0.0,2.0001,5.66765308380127,8.13478946685791,-0.360429912805557,149.322784423828,0.187865033745766,0.103555239737034,-0.0881277248263359,10.0,0.61599999666214,3.26530612244898,0.00757989939302206,5.77497339248657,6.15104198455811,2.0,0.0736264511942863,-0.037441223859787
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-80.9271621704102,0.371445685625076,130.380996704102,68.9660720825195,34.9710578918457,26.214,0.0,0.0,2.0289,1.32152390480042,2.7320556640625,-0.177462980151176,207.026763916016,0.152642473578453,3.8239803314209,-0.0496864542365074,0.0,2.15799999237061,4.0,-0.0685682073235512,1.0,4.68613719940186,0.0,0.257633030414581,0.0419334247708321
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,201.721008300781,0.443287938833237,122.105997085571,32.3802642822266,14.0030784606934,44.7464,1.0,0.0,0.7699,5.76022529602051,8.28506755828857,-0.312300801277161,86.4395446777344,0.0671046748757362,1.32641291618347,-0.0422465465962887,6.0,1.33899998664856,3.11111111111111,0.00629425328224897,4.19535875320435,6.30096483230591,1.0,0.127608865499496,0.00306864851154387
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,386.715545654297,0.484924793243408,136.108996391296,32.6914596557617,15.9949169158936,49.869,1.0,0.0,3.3834,9.51650905609131,13.2687520980835,-0.38064780831337,63.6100273132324,0.167645782232285,3.08458971977234,-0.0912995710968971,0.0,3.85800004005432,10.0,-0.00174603227060288,0.0,8.06510257720947,0.0,0.0467494390904903,0.0073190163820982
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,125.371925354004,0.678773164749146,64.0429983139038,36.9000473022461,15.9979419708252,20.5358,1.0,0.0,0.00200000000000006,4.5550708770752,5.43954563140869,-0.406782597303391,108.057182312012,0.127094745635986,0.614185690879822,-0.0700253546237946,2.0,0.368000000715256,4.0,-0.0161777287721634,0.0,3.15432047843933,0.0,0.0554964393377304,0.0411044731736183
+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%29,96.791259765625,0.264996498823166,190.136995315552,89.0815811157227,15.995922088623,60.5638,2.0,0.0,2.7624,8.0635814666748,11.5985240936279,-0.325481712818146,188.23176574707,0.27905410528183,3.01439046859741,-0.258491635322571,14.0,2.29200005531311,2.76543209876543,0.199997544288635,11.1401453018188,8.3441276550293,1.0,0.0327593237161636,-0.0879223123192787
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,320.961029052734,0.405153214931488,148.119996070862,56.3085403442383,16.0059261322021,53.291,1.0,0.0,3.7161,16.5031318664551,17.9989852905273,-0.385163754224777,105.751052856445,0.121041655540466,4.76898241043091,-0.0234891343861818,1.0,4.4210000038147,11.1111111111111,-0.0351925380527973,2.12520051002502,8.56510257720947,0.0,0.035547811537981,-0.00172985868994147
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-11.0503234863281,0.337058454751968,107.518997192383,48.354736328125,34.9688529968262,31.452,0.0,0.0,2.34,2.29557466506958,4.33078670501709,-0.199085682630539,158.277862548828,0.0253398139029741,3.14033842086792,-0.00822960771620274,6.0,1.60399997234344,1.5,-0.0041178073734045,3.04182171821594,4.5206446647644,1.0,9.23690401943844e-10,-0.000310150673612952
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,40.674976348877,0.633866548538208,64.0429983139038,66.9962005615234,15.9979419708252,20.5138,1.0,0.0,0.0003999999999999,2.40912747383118,3.82783269882202,-0.40361675620079,173.138381958008,0.095205806195736,0.0933302491903305,-0.0434895046055317,2.0,0.294999986886978,4.0,-0.0059764520265162,1.0,3.10191416740417,0.0,0.123424910008907,0.00186305318493396
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,32.8474273681641,0.580948829650879,123.517996788025,56.5095405578613,34.9688529968262,33.1168,0.0,0.0,2.0456,2.94237446784973,4.85946321487427,-0.36041647195816,160.080169677734,0.0807017013430595,1.46168100833893,-0.0240483935922384,7.0,1.31200003623962,1.8,-0.00453288946300745,5.65685415267944,4.89050817489624,2.0,3.57433127540219e-09,-0.00238370569422841
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,97.9639053344727,0.290784299373627,248.010994911194,75.3594055175781,78.9185180664062,57.6705,1.0,0.0,2.2814,6.72297811508179,10.2447814941406,-0.349703848361969,171.160522460938,0.473629713058472,0.401702433824539,-0.19696044921875,10.0,1.66600000858307,2.99432892249527,-0.0542182065546513,8.44337368011475,9.62786388397217,3.0,0.0378278493881226,-0.0359604172408581
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,-110.400337219238,0.38882240653038,180.074995994568,104.913528442383,34.9693794250488,45.7508,0.0,0.0,2.255,4.19783067703247,6.85172080993652,-0.297225445508957,258.29150390625,0.184647783637047,1.6741771697998,0.0116413980722427,13.0,1.12300002574921,2.72108843537415,-0.0213262028992176,5.85380077362061,5.72950744628906,3.0,0.0194486398249865,-0.0469178855419159
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,-107.703773498535,0.398700773715973,192.431995391846,89.5499877929688,34.9710578918457,45.8844,1.0,0.0,3.229,3.50931406021118,5.71465063095093,-0.300656735897064,240.23323059082,0.107515439391136,1.72344386577606,-0.0102050108835101,7.0,2.0550000667572,1.55017301038062,-0.0552142076194286,4.29827976226807,7.1337308883667,4.0,0.00143366004340351,-0.00278427987359464
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,201.551605224609,0.497509658336639,114.082997322083,24.8934917449951,15.9949169158936,35.4175,1.0,2.0,1.2277,3.75872683525085,6.43967342376709,-0.382153868675232,72.0281372070312,0.264785915613174,7.53941774368286,-0.10978601872921,6.0,0.787999987602234,1.46938775510204,-0.0798972621560097,2.94168281555176,5.97716236114502,0.0,0.0386402271687984,0.099812276661396
+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%2C1-3H3,384.804779052734,0.225085705518723,291.224998474121,78.8554916381836,31.9751663208008,77.3005,3.0,0.0,4.6166,12.1997833251953,17.1177444458008,-0.361343890428543,124.439727783203,0.48147913813591,2.54945087432861,-0.354701012372971,13.0,1.81099998950958,5.26748971193416,0.282626092433929,5.46568870544434,12.7901029586792,2.0,0.0416062884032726,-0.184891670942307
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,162.366775512695,0.257808536291122,116.082998275757,29.2072620391846,14.0060844421387,31.7114,4.0,0.0,-0.0989999999999998,3.17185187339783,5.77988529205322,-0.27795398235321,86.8889617919922,0.134244427084923,0.78872162103653,-0.0848964154720306,5.0,1.12999999523163,1.70414201183432,-0.00606157071888447,0.0,5.654700756073,0.0,0.130318060517311,0.0382755063474178
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,101.592102050781,0.399423480033875,167.972997665405,39.4339904785156,78.9183349609375,34.3474,2.0,0.0,1.2567,2.57061052322388,4.84970235824585,-0.306123614311218,117.297645568848,0.114943027496338,0.0144480401650071,-0.0504700802266598,3.0,1.33299994468689,1.8,-0.00440049171447754,4.24264049530029,6.16263151168823,0.0,0.0979383513331413,0.0117171900346875
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,372.274200439453,0.488007932901382,124.097996711731,19.1411933898926,15.9979429244995,45.0788,1.0,0.0,2.7293,13.4431533813477,14.6922426223755,-0.421720802783966,41.9586791992188,0.0834003686904907,5.82449960708618,-0.0336307436227798,0.0,3.69600009918213,9.14285714285714,-0.00744553282856941,0.0,7.1040678024292,0.0,0.031895887106657,-0.000603174732532352
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,206.319915771484,0.444196999073029,114.082997322083,22.9302711486816,15.9949169158936,39.6567,2.0,0.0,-0.644,3.13449573516846,6.1540470123291,-0.344978123903275,67.2713165283203,0.217788726091385,0.0730620920658112,-0.0859978199005127,1.0,0.160999998450279,4.5,-0.0219308920204639,1.41421353816986,6.6399188041687,0.0,0.179741442203522,-0.0502094328403473
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,337.908294677734,0.465961277484894,134.116996765137,7.88475847244263,14.0030794143677,51.0517,1.0,0.0,1.2438,4.19214057922363,7.59481382369995,-0.300464510917664,20.7785911560059,0.0899687558412552,0.595675230026245,-0.0506680272519588,0.0,2.73699998855591,2.5,-0.00511300191283226,4.02643537521362,7.97431135177612,0.0,0.145975723862648,0.00875420309603214
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,109.826072692871,0.604933142662048,112.086997032166,57.5844535827637,15.9949169158936,35.641,0.0,0.0,1.6215,4.07902717590332,6.04981565475464,-0.34482878446579,144.433227539062,0.145050957798958,0.764050781726837,-0.0684775412082672,7.0,1.067999958992,0.996539792387543,-0.00928083527833223,6.6689920425415,5.13186311721802,2.0,0.0307674221694469,0.00477154599502683
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,220.926132202148,0.46658119559288,92.0529975891113,18.1640930175781,16.0060234069824,26.924,2.0,0.0,0.9595,4.90643215179443,6.50705289840698,-0.339878916740417,54.9164047241211,0.270854920148849,0.0938196927309036,-0.165354937314987,3.0,1.02199995517731,6.0,0.0505950078368187,0.81649661064148,4.73071002960205,0.0,0.0829310864210129,-0.0157460998743773
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,202.303375244141,0.229195594787598,136.200000762939,32.0536575317383,31.973072052002,45.498,0.0,0.0,3.1878,7.58582544326782,9.61358547210693,-0.165716707706451,85.7500305175781,0.0232434086501598,0.534361004829407,-0.0027900175191462,0.0,2.99799990653992,7.2,-0.013208587653935,0.0,6.94842290878296,0.0,0.0687346756458282,0.00250104675069451
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-155.870086669922,0.46854367852211,194.423995018005,97.1628112792969,34.9710578918457,43.1368,0.0,0.0,3.3524,3.0636157989502,5.35393524169922,-0.356718212366104,262.797515869141,0.150273352861404,3.78847289085388,-0.0175785459578037,7.0,2.46600008010864,1.75,-0.0557856149971485,5.11154460906982,7.00359439849854,4.0,4.75840367109015e-10,-0.0263081453740597
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,324.192535400391,0.480688333511353,122.105997085571,11.1846303939819,14.0030784606934,48.5707,1.0,0.0,1.1013,4.21044683456421,7.82999658584595,-0.302894741296768,29.2293128967285,0.0909432992339134,0.438376396894455,-0.0555074475705624,0.0,2.40599989891052,5.53086419753086,0.00213920301757753,0.0,7.68985414505005,0.0,0.14048133790493,0.00629388960078359
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,193.934036254883,0.190361648797989,184.113996505737,38.1072044372559,15.9959230422974,51.196,6.0,0.0,-1.0293,4.06734895706177,8.08834743499756,-0.286823213100433,97.8184127807617,0.551406621932983,0.758466839790344,-0.443573385477066,6.0,-1.36300003528595,1.45454545454545,0.351125091314316,1.51967132091522,8.51994514465332,0.0,0.112325690686703,-0.271142333745956
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,62.0509986877441,,34.9688529968262,23.9564,0.0,0.0,0.3224,,,-0.386426478624344,,0.116607010364532,,-0.0932856053113937,0.0,0.38400000333786,0.0,0.0349821038544178,0.0,5.707106590271,0.0,,0.0
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,196.392349243164,0.459243059158325,122.105997085571,31.479248046875,14.0030784606934,45.0907,1.0,0.0,0.3311,5.80111598968506,8.08767604827881,-0.304209798574448,85.6247634887695,0.0972814038395882,2.06554388999939,-0.0751176849007607,6.0,1.15499997138977,3.11111111111111,0.0271169319748878,3.96540641784668,6.54107189178467,1.0,0.0900159105658531,0.000362943188520148
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,211.193511962891,0.474806219339371,102.071997642517,20.3491363525391,15.9974184036255,30.714,2.0,0.0,1.5998,2.88498306274414,5.63295269012451,-0.380480885505676,61.0534400939941,0.220897287130356,0.00988036021590233,-0.134950071573257,0.0,0.940999984741211,1.25,0.0118523733690381,0.0,5.64029932022095,0.0,0.110434725880623,0.00971398036926985
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,207.392333984375,0.319557011127472,172.14599609375,56.838005065918,14.0040864944458,55.882,2.0,0.0,2.2618,9.09987831115723,11.3522825241089,-0.264992654323578,124.524322509766,0.160034164786339,0.687572658061981,-0.0904961451888084,6.0,0.151999995112419,3.59183673469388,-0.00247432687319815,8.9230842590332,7.92744302749634,2.0,0.0279872585088015,0.0302389040589333
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,150.109588623047,0.358534932136536,116.074996948242,60.8883399963379,15.9959182739258,35.97,2.0,1.0,1.2917,7.32305288314819,9.09317207336426,-0.307951807975769,140.945220947266,0.273704469203949,3.17516756057739,-0.19878126680851,5.0,1.3289999961853,4.5,0.113978303968906,1.3731781244278,5.51516723632812,0.0,0.0789168775081635,-0.0573704764246941
+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%2Fs1,221.785278320312,0.239072218537331,272.217992782593,98.699104309082,15.995924949646,87.3455,2.0,5.0,3.5702,12.415018081665,16.0377979278564,-0.33116340637207,173.516220092773,0.195466756820679,0.812521934509277,-0.114227257668972,17.0,7.94600009918213,2.60631001371742,0.0304748676717281,16.7050762176514,14.2777471542358,3.0,0.0819923281669617,-0.0204918440431356
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,222.966491699219,0.498373985290527,88.068998336792,8.71635246276855,14.0040788650513,27.5185,2.0,0.0,0.2165,1.94166576862335,4.4275803565979,-0.31366166472435,30.6603736877441,0.165817841887474,0.0668222531676292,-0.0994803160429,0.0,-0.532999992370605,1.5,-0.0603664331138134,0.0,4.7756404876709,0.0,0.190655276179314,0.0962349399924278
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,93.9592590332031,0.701161861419678,52.0319986343384,18.0505771636963,15.9979419708252,17.2828,1.0,1.0,0.1647,2.57651233673096,3.40002512931824,-0.41696897149086,74.3726425170898,0.0901474505662918,0.0669774413108826,-0.0430506281554699,2.0,0.11599999666214,4.0,-0.00249569374136627,0.0,2.43877744674683,0.0,0.047163650393486,0.000472597486805171
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,64.8515701293945,0.407264024019241,100.079998016357,40.6024055480957,14.014349937439,28.952,2.0,0.0,0.95328,3.23809599876404,4.86104249954224,-0.310624957084656,127.188850402832,0.1856579631567,0.101187609136105,-0.0695958957076073,8.0,-0.400000005960464,1.8,-0.0700141191482544,3.04182171821594,4.20382833480835,1.0,2.63335908634588e-09,0.0748677253723145
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,86.6900634765625,0.507710754871368,100.0759973526,35.0431632995605,15.9949159622192,31.8295,1.0,1.0,1.4991,3.33025169372559,5.2150731086731,-0.29739835858345,112.459060668945,0.137378633022308,1.03103721141815,-0.0562431924045086,8.0,1.06299996376038,1.8,-0.0104927495121956,3.96540641784668,4.37234973907471,1.0,1.25716148602351e-09,-0.00188819470349699
+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%29,161.255508422852,0.251945078372955,248.014995574951,52.771411895752,78.9183349609375,57.6008,4.0,0.0,1.9908,5.84403324127197,8.84538745880127,-0.364678919315338,127.050735473633,0.38096958398819,0.0901800915598869,-0.254723221063614,3.0,1.00399994850159,2.34319526627219,0.146929457783699,1.76976454257965,10.2831439971924,0.0,0.142556339502335,-0.106204174458981
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,163.860931396484,0.637060701847076,88.0649976730347,24.5588207244873,16.0059242248535,30.136,1.0,0.0,1.6215,2.99895572662354,5.10172748565674,-0.385114282369614,77.176887512207,0.121032923460007,0.125174432992935,-0.0235174670815468,1.0,1.51499998569489,6.0,-0.035226259380579,2.0,5.19270515441895,0.0,0.154697179794312,-0.00155618379358202
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,177.166885375977,0.40827602148056,112.090997695923,26.201530456543,14.014349937439,38.564,2.0,0.0,1.1476,4.80097103118896,6.99507427215576,-0.310460329055786,78.437744140625,0.153064250946045,0.269568651914597,-0.118061363697052,7.0,0.493000000715256,2.0,0.080870471894741,2.14913988113403,5.70382833480835,1.0,0.0269439555704594,-0.0583683587610722
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,43.4466972351074,0.273009747266769,221.601994514465,125.531173706055,34.9688529968262,65.7389,2.0,0.0,3.1532,7.77914237976074,10.8937797546387,-0.30195426940918,239.904281616211,0.166648954153061,1.75244641304016,-0.048370897769928,15.0,1.72500002384186,3.02972651605232,-0.0148881059139967,14.7861557006836,9.23829460144043,4.0,0.118276685476303,-0.029113482683897
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,81.3406829833984,0.50446617603302,112.086997032166,39.7515678405762,15.9949169158936,36.4465,1.0,0.0,1.8892,4.59081888198853,6.48552131652832,-0.29402694106102,122.105354309082,0.123175352811813,0.90992522239685,-0.0308603160083294,8.0,1.24399995803833,2.0,-0.0294300224632025,4.74510288238525,5.29499959945679,1.0,0.0250962767750025,-0.00125173502601683
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,269.855621337891,0.320008009672165,128.154998779297,30.2783679962158,31.9720706939697,47.141,0.0,0.0,3.3198,6.9630446434021,9.8158016204834,-0.170406445860863,72.8591613769531,0.0265686046332121,0.189747363328934,-0.0147832706570625,0.0,3.88100004196167,8.0,0.000150809966726229,0.0,7.46738576889038,0.0,0.0590783320367336,0.00109141739085317
+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%2Fs1,265.400909423828,0.528392553329468,136.108996391296,13.4666376113892,15.9949169158936,45.2358,1.0,0.0,2.1935,2.22090196609497,6.04814863204956,-0.391914576292038,39.175464630127,0.0751043036580086,0.889626264572144,-0.0243192762136459,0.0,2.73399996757507,0.665972944849116,-0.0110853081569076,3.96540641784668,7.7232346534729,0.0,0.302601933479309,-0.00206686905585229
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,176.463287353516,0.577921748161316,88.0649976730347,25.2979946136475,16.0059242248535,30.136,1.0,1.0,1.6215,3.994384765625,5.77517318725586,-0.388801485300064,76.6947860717773,0.130912274122238,0.0147136896848679,-0.045258566737175,1.0,2.01799988746643,3.84,-0.0154181504622102,2.38110160827637,4.97716236114502,0.0,0.105350956320763,-0.00464252661913633
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,338.318298339844,0.560956358909607,112.086997032166,26.9490776062012,15.9949169158936,40.635,1.0,0.0,2.6032,10.4873504638672,12.3022937774658,-0.380642294883728,59.045783996582,0.167645782232285,1.39310812950134,-0.0912995636463165,0.0,2.72000002861023,8.0,-0.00174596952274442,0.0,6.65088891983032,0.0,0.0467189624905586,0.00731924269348383
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,131.245452880859,0.297381103038788,142.09299659729,43.7401580810547,15.9982604980469,42.4515,2.0,0.0,1.5786,3.99453830718994,7.56129026412964,-0.367292374372482,118.670204162598,0.252073884010315,0.393881767988205,-0.132884666323662,10.0,1.2059999704361,2.21453287197232,0.0142612354829907,5.55315780639648,6.16486310958862,2.0,0.0106443203985691,-0.0860000774264336
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,216.798156738281,0.389753848314285,162.126996040344,54.0536270141602,15.9949178695679,56.1518,2.0,0.0,1.8136,5.85013771057129,9.81886386871338,-0.394430637359619,118.902755737305,0.172242477536201,1.77369129657745,-0.0761149302124977,7.0,1.66700005531311,3.32409972299169,-0.0692334845662117,6.63657808303833,8.3251485824585,2.0,0.109769225120544,0.0893884524703026
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,-104.365341186523,0.332887500524521,130.380996704102,98.4021835327148,34.9710578918457,25.964,0.0,0.0,2.3765,1.33793270587921,2.74476671218872,-0.146236628293991,249.433792114258,0.121291056275368,4.11805868148804,-0.0756512582302094,0.0,2.46900010108948,0.0,0.0150057300925255,0.0,4.90168046951294,0.0,0.256263971328735,0.0
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,101.055137634277,0.349955379962921,176.129995346069,77.3627014160156,15.9959211349487,54.6228,0.0,0.0,3.1845,8.9415283203125,11.1938323974609,-0.360447317361832,173.027938842773,0.172237411141396,1.43041598796844,-0.0663317292928696,14.0,1.87100005149841,3.27272727272727,-0.0176437012851238,10.1704950332642,7.55161428451538,3.0,0.0930336490273476,-0.00477019511163235
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,221.312744140625,0.673323392868042,88.0649976730347,18.724536895752,15.9949159622192,28.092,1.0,0.0,1.5196,1.81870496273041,4.19674396514893,-0.299189269542694,56.1324653625488,0.119860500097275,1.11978721618652,-0.0240863692015409,2.0,0.9200000166893,1.5,-0.0319590643048286,3.04182171821594,4.44378232955933,0.0,0.145873531699181,-0.00359773938544095
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,198.407028198242,0.351452738046646,151.969997406006,50.7427101135254,78.9185180664062,37.936,0.0,0.0,2.9616,6.09177494049072,7.3531494140625,-0.196193292737007,117.226570129395,0.0292395427823067,0.0401200912892818,-0.011964843608439,0.0,3.80100011825562,6.0,-0.0024591232649982,0.0,6.49949502944946,0.0,0.0639188066124916,-0.000189749858691357
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,197.997634887695,0.574389457702637,100.0759973526,31.2346954345703,16.0059242248535,34.753,1.0,0.0,2.0116,4.6017165184021,6.58166885375977,-0.385158747434616,84.9161376953125,0.121041633188725,0.37136834859848,-0.0234892535954714,1.0,2.08400011062622,7.2,-0.0351933613419533,2.82842707633972,5.8998122215271,0.0,0.104123398661613,-0.00173097860533744
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,232.077392578125,0.400769293308258,138.104996681213,38.1511993408203,16.0059261322021,48.9607,2.0,0.0,0.2803,5.2641339302063,8.60768795013428,-0.385157734155655,91.7866744995117,0.212510138750076,0.0497736111283302,-0.0764127895236015,1.0,1.07200002670288,6.4,-0.0299161802977324,1.83548891544342,7.89099597930908,0.0,0.120801478624344,-0.00386526179499924
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,362.190673828125,0.313850402832031,182.160995483398,64.3148956298828,14.0030813217163,67.9344,1.0,0.0,4.1718,20.3174495697021,22.2458839416504,-0.302492558956146,110.341178894043,0.0165861845016479,2.57025027275085,-0.00550848431885242,7.0,4.80499982833862,6.22222222222222,-0.00387956574559212,7.18781900405884,9.83649921417236,2.0,0.0402465611696243,-0.00030823505949229
+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,,,312.242992401123,,31.9728317260742,88.9521,12.0,2.0,2.3096,,,-0.373908698558807,,1.19096875190735,4.95507621765137,-0.702683985233307,9.0,1.69799995422363,1.6077508650519,0.162173941731453,0.0,31.0321674346924,4.0,,-0.262272655963898
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,237.349014282227,0.257154077291489,184.105995178223,40.2864990234375,15.9992876052856,51.4855,1.0,1.0,1.5249,5.74583053588867,10.1383676528931,-0.375307023525238,94.4943389892578,0.600448369979858,0.23078416287899,-0.300472497940063,11.0,1.14999997615814,2.75,-0.0339058563113213,7.30836629867554,8.36504364013672,4.0,0.0528576150536537,0.000696917471941561
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,302.901916503906,0.435015439987183,136.108996391296,34.4126739501953,15.9979438781738,48.2378,1.0,0.0,2.3426,14.8468027114868,16.3718414306641,-0.406791627407074,75.7363433837891,0.125168293714523,1.40327715873718,-0.0677591934800148,2.0,3.67700004577637,10.0,-0.0168351531028748,0.0,7.3969612121582,0.0,0.0290560722351074,0.0368786603212357
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,158.719711303711,0.216043516993523,208.127994537354,93.0246963500977,15.9979267120361,58.355,4.0,0.0,2.04,6.51366281509399,11.7105026245117,-0.313052445650101,179.607192993164,0.545748293399811,2.35745310783386,-0.363224506378174,12.0,1.79200005531311,4.0768,0.191436752676964,9.16719913482666,9.35660743713379,2.0,0.0585124157369137,-0.029384208843112
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,75.3545379638672,0.446474432945251,103.074996948242,34.0327606201172,19.0001335144043,31.137,0.0,0.0,2.1341,3.48581123352051,5.38498401641846,-0.239136949181557,112.961494445801,0.0626605227589607,3.09619212150574,-0.022828945890069,6.0,1.32400000095367,1.48760330578512,-0.00256338645704091,4.29827976226807,4.68736553192139,2.0,0.0194079130887985,-0.00605414807796478
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,-48.1838493347168,0.463573008775711,156.978996276855,66.7281951904297,34.9701538085938,40.8744,1.0,0.0,2.5756,3.47146391868591,5.49704456329346,-0.302415043115616,195.101150512695,0.0720637887716293,0.891324818134308,-0.0133148869499564,7.0,1.47800004482269,1.70414201183432,-0.0218607503920794,5.85380077362061,6.07718801498413,3.0,0.00154575274791569,-0.00464119203388691
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,-83.0974349975586,0.377435147762299,193.544995307922,90.7022552490234,34.9688529968262,50.2785,1.0,0.0,2.974,5.78904867172241,8.05394172668457,-0.298838943243027,234.743286132812,0.214866414666176,0.196958437561989,-0.0242531280964613,11.0,2.28099989891052,2.72108843537415,-0.050526425242424,7.06555128097534,7.53790283203125,3.0,0.0242190882563591,-0.0147460093721747
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,-71.5015258789062,0.342803776264191,178.082996368408,93.1558227539062,16.0169982910156,48.4984,1.0,0.0,2.1316,4.63372945785522,7.13510608673096,-0.320906460285187,234.433547973633,0.13884799182415,0.710817635059357,0.0146657396107912,13.0,2.39800000190735,2.72108843537415,-0.0127670802175999,5.85380077362061,6.33682155609131,3.0,0.000561494089197367,-0.0305482391268015
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-46.2978210449219,0.433564394712448,97.0149965286255,43.0010299682617,19.0012512207031,13.1408,1.0,0.0,0.541,1.73748636245728,2.76235890388489,-0.386568427085876,158.661102294922,0.392981857061386,0.42172035574913,-0.152863025665283,0.0,0.925999999046326,5.33333333333333,-0.149634882807732,0.0,2.7882137298584,0.0,0.15738470852375,0.106006979942322
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,154.492156982422,0.358029544353485,120.062996864319,34.7658348083496,15.9987020492554,32.8368,3.0,1.0,0.0963999999999998,6.73101568222046,8.2238655090332,-0.415068060159683,98.7620239257812,0.364665746688843,0.00383161008358002,-0.197417542338371,5.0,0.284000009298325,5.87755102040816,-0.0012507796054706,2.37841415405273,5.3326244354248,0.0,0.0728259459137917,0.0691153258085251
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,341.798492431641,0.432430922985077,122.105997085571,24.2202339172363,14.0091009140015,47.8821,1.0,0.0,1.9789,13.1497745513916,14.6149778366089,-0.363886028528214,53.8764495849609,0.0296331718564034,7.30620908737183,-0.0120891109108925,0.0,3.62899994850159,9.14285714285714,-0.00252518872730434,0.0,7.23420429229736,0.0,0.040633000433445,-0.000196016044355929
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,-114.34162902832,0.228176265954971,195.065993309021,110.103492736816,19.0029010772705,31.6195,1.0,1.0,2.1946,3.58163714408875,5.75849390029907,-0.297212839126587,264.951385498047,0.530645072460175,0.318547368049622,-0.0486977845430374,8.0,1.00999999046326,1.77514792899408,-0.115525901317596,2.62074136734009,5.87542104721069,6.0,0.00795209500938654,-0.193730890750885
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,234.709503173828,0.577871263027191,88.0649976730347,31.7909164428711,16.0059242248535,30.206,1.0,1.0,1.7656,5.59165668487549,6.80162477493286,-0.38946196436882,80.3855361938477,0.132066652178764,0.941482067108154,-0.0442661456763744,1.0,2.29399991035461,6.0,-0.0192883871495724,0.0,4.81402587890625,0.0,0.0661201551556587,-0.00233784900046885
+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%29,208.878265380859,0.240300014615059,206.135994911194,74.7030487060547,15.9983062744141,61.4688,2.0,0.0,2.3227,7.03343343734741,11.7643938064575,-0.357960015535355,147.976348876953,0.422109037637711,1.71767234802246,-0.309886932373047,11.0,2.06800007820129,2.83111111111111,0.124199606478214,6.85405731201172,9.65008163452148,3.0,0.105151511728764,0.0409429334104061
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,163.741668701172,0.520833790302277,78.0499982833862,28.1599578857422,16.0009727478027,25.1865,0.0,0.0,1.2465,3.06137943267822,5.02223443984985,-0.331851780414581,84.5862426757812,0.0238622296601534,0.0158508103340864,0.00603731954470277,3.0,0.680999994277954,3.0,-0.0113967172801495,1.0,4.10153388977051,0.0,0.0623694397509098,-0.00616778479889035
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,187.386322021484,0.428198307752609,128.085996627808,38.9730567932129,15.9982595443726,39.546,0.0,0.0,1.7038,6.94433689117432,8.80247688293457,-0.377485126256943,100.398559570312,0.300861477851868,0.164998441934586,-0.169206961989403,8.0,1.2960000038147,2.28571428571429,0.0110401967540383,5.65685415267944,6.1258978843689,2.0,0.0182281564921141,-0.00510398484766483
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,70.6011276245117,0.971684873104095,40.0209989547729,12.855263710022,16.0059242248535,11.738,1.0,1.0,0.2052,1.21992969512939,1.95176196098328,-0.390170723199844,64.4421310424805,0.133489936590195,0.033306248486042,-0.0432371459901333,1.0,0.333999991416931,0.0,-0.0235078223049641,0.0,1.98559856414795,0.0,0.114818245172501,0.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,170.499496459961,0.481080412864685,122.105997085571,32.6674766540527,14.0030784606934,43.0357,1.0,0.0,2.4763,4.24179935455322,6.83814668655396,-0.287613570690155,92.0993576049805,0.0510554276406765,0.235807359218597,-0.0239434111863375,7.0,1.09200000762939,1.12,-0.00264249811880291,7.38313722610474,6.09385824203491,2.0,0.0582027547061443,0.000813149963505566
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,255.720596313477,0.538345456123352,66.0389986038208,11.4403057098389,15.9949159622192,21.7651,2.0,0.0,-1.1253,3.17078471183777,4.48091888427734,-0.382597327232361,35.1012420654297,0.215468630194664,0.606062233448029,-0.112928450107574,0.0,-0.755999982357025,4.0,-0.0419638343155384,0.0,3.3998122215271,0.0,0.109769366681576,0.0695609524846077
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,152.129333496094,0.493833303451538,110.094997406006,30.4957675933838,14.0030784606934,40.769,1.0,0.0,1.7526,4.67125177383423,6.98055696487427,-0.280728697776794,91.1742553710938,0.0815154314041138,1.37921535968781,-0.055240448564291,7.0,1.56099998950958,2.0,0.010354689322412,3.04182171821594,5.83396482467651,1.0,0.0240943152457476,0.00376169686205685
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,88.0649976730347,,16.0005397796631,28.182,0.0,0.0,1.8964,,,-0.406360983848572,,0.159664884209633,0.525480031967163,-0.0666401013731956,5.0,2.01200008392334,1.18518518518519,-0.0237717218697071,2.82842707633972,4.56294870376587,2.0,,0.00953202974051237
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,134.536407470703,0.122065909206867,144.131996154785,46.7835693359375,12.1501417160034,51.356,0.0,0.0,2.9384,3.85274529457092,7.70327854156494,-0.175934448838234,122.964225769043,0.00296517228707671,2.82710599899292,0.000119040858407971,10.0,3.45799994468689,1.07015457788347,-0.00150048302020878,14.9869928359985,6.87831497192383,2.0,0.0184763800352812,-0.000113204187073279
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,203.844299316406,0.617441117763519,74.0619983673096,10.8530921936035,14.0090990066528,29.3441,1.0,0.0,0.2744,1.91292190551758,4.34618043899536,-0.363005340099335,38.6133499145508,0.0295112244784832,0.668960392475128,-0.0123355714604259,0.0,0.907000005245209,5.33333333333333,-0.0018344153650105,0.0,4.78445720672607,0.0,0.275079846382141,-0.000585625995881855
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,132.401641845703,0.554238498210907,112.086997032166,30.658239364624,15.9949169158936,37.5808,0.0,0.0,2.009,4.58381652832031,6.9075813293457,-0.36015048623085,95.058692932129,0.0558958910405636,3.00363564491272,-0.0208174660801888,7.0,1.51900005340576,1.70414201183432,-0.00371043826453388,5.85380077362061,5.67926454544067,3.0,0.0239864010363817,-0.00659563671797514
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,48.2586936950684,0.449470728635788,106.938997268677,42.2827301025391,34.9701538085938,26.035,0.0,0.0,1.8525,1.76406478881836,3.23549818992615,-0.213894069194794,133.835708618164,0.0941488593816757,2.25330114364624,-0.0215894691646099,0.0,2.03699994087219,4.0,-0.0465281717479229,1.0,4.55224370956421,0.0,0.203043282032013,0.0210432112216949
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,145.347290039062,0.60963761806488,86.072998046875,29.2893867492676,14.003077507019,28.974,1.0,0.0,1.39,2.98010206222534,4.8889594078064,-0.264014601707458,90.0160903930664,0.0800170823931694,0.0272250007838011,-0.0457325652241707,6.0,0.351000010967255,1.5,-0.000653120339848101,2.82842707633972,4.25661468505859,1.0,0.0229294337332249,0.0139208091422915
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,102.068824768066,0.420636683702469,80.0419979095459,49.4916114807129,15.9982576370239,21.9476,2.0,0.0,-1.0256,5.24867534637451,6.22459268569946,-0.406801015138626,133.846954345703,0.222211331129074,0.094249002635479,-0.129923298954964,2.0,-0.879999995231628,5.33333333333333,-0.0055545661598444,0.0,3.30864071846008,0.0,0.0630316510796547,0.0879452005028725
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,162.252822875977,0.714009404182434,76.0539979934692,25.9482250213623,16.0059242248535,25.589,1.0,0.0,1.3755,3.74823927879333,5.10537528991699,-0.385160118341446,80.3478622436523,0.121041670441628,0.207753643393517,-0.0234890133142471,1.0,1.00699996948242,5.33333333333333,-0.0351916886866093,1.41421353816986,4.32246208190918,0.0,0.113934017717838,-0.00172868056688458
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,129.388748168945,0.380082637071609,138.104996681213,44.8101654052734,15.9949178695679,46.1565,2.0,1.0,1.5651,6.41526365280151,8.61175918579102,-0.29746076464653,120.791389465332,0.218906715512276,0.618424952030182,-0.111241914331913,9.0,0.96399998664856,2.5,0.00141615828033537,6.59753942489624,6.74221324920654,2.0,0.0179825164377689,0.00654703052714467
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,-181.755020141602,0.272291779518127,166.019993782043,69.5557327270508,19.0038108825684,18.1168,1.0,0.0,1.4719,1.92638862133026,3.68685221672058,-0.376508861780167,237.382873535156,0.700770199298859,2.84091019630432,-0.209085613489151,0.0,2.38800001144409,3.11111111111111,-0.163278713822365,0.0,4.29235076904297,0.0,0.155245080590248,-0.229183882474899
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,-215.246017456055,0.162995100021362,415.703994750977,132.333953857422,78.92138671875,67.632,0.0,0.0,5.2634,3.22774624824524,6.84228849411011,-0.15388286113739,316.609252929688,0.128229409456253,18.1254539489746,-0.0819448977708817,6.0,4.25400018692017,2.49307479224377,0.0216234512627125,6.87156677246094,12.3199453353882,2.0,0.0637542605400085,0.0366938784718513
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,45.1734771728516,0.33776119351387,152.107995986938,81.0715255737305,15.9959192276001,46.0705,2.0,0.0,1.8484,6.83976602554321,9.05915260314941,-0.299171984195709,190.35807800293,0.256491959095001,0.525480031967163,-0.0358455255627632,8.0,1.28999996185303,3.515625,-0.0673552751541138,7.42840480804443,6.91035461425781,1.0,0.0716887339949608,-0.0819917395710945
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,16.1957607269287,0.479131400585175,121.525997161865,48.8780479431152,34.9693794250488,35.8644,1.0,0.0,1.9222,3.16302514076233,5.19292688369751,-0.300831109285355,152.333343505859,0.0446741841733456,0.33108514547348,-0.00941025465726852,7.0,0.901000022888184,1.48760330578512,-0.0216286946088076,4.29827976226807,5.0206446647644,2.0,0.00161235162522644,0.00899337232112885
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,-164.061508178711,0.413545697927475,229.876994132996,138.888580322266,34.9720077514648,48.1468,0.0,0.0,4.0058,3.1265025138855,5.62552070617676,-0.357775121927261,307.710998535156,0.185866162180901,5.35968780517578,-0.0116745391860604,7.0,3.04299998283386,1.6,-0.0748303830623627,3.04182171821594,8.06013774871826,5.0,8.81459460977396e-10,-0.04653699696064
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,245.332473754883,0.5,100.079998016357,6.02414655685425,14.0040798187256,30.3658,2.0,0.0,-0.0782,1.64897525310516,4.48103427886963,-0.299698650836945,20.9701309204102,0.193961963057518,0.0092160003259778,-0.121226221323013,0.0,-0.504000008106232,0.8,-0.096980981528759,0.0,5.1370677947998,0.0,0.264031410217285,0.121226221323013
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,-264.918640136719,0.142810046672821,270.434993743896,188.040222167969,34.9710578918457,59.116,0.0,0.0,4.5096,4.3618369102478,7.08266496658325,-0.191027462482452,379.927734375,0.230233624577522,4.57831621170044,0.044019591063261,12.0,2.85800004005432,2.57142857142857,-0.0371074005961418,3.04182171821594,9.00645065307617,5.0,0.0210074614733458,-0.178449273109436
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,153.985931396484,0.276937991380692,216.219996452332,93.2208480834961,31.9720726013184,68.5695,1.0,0.0,4.0012,9.14742946624756,12.189492225647,-0.258403599262238,180.803314208984,0.097083754837513,3.67718982696533,-0.00285434722900391,6.0,0.935999989509583,4.42361111111111,-0.0494074895977974,8.5883092880249,9.46307468414307,2.0,0.0690334960818291,0.00151879992336035
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,-5.21416854858398,0.339994519948959,198.991994857788,90.9919738769531,34.9701538085938,47.8015,2.0,0.0,2.78,6.59963512420654,8.62964630126953,-0.315124362707138,214.605407714844,0.335371613502502,3.82750105857849,-0.202686637639999,9.0,1.82400000095367,2.49307479224377,0.118386186659336,6.6689920425415,7.81633424758911,3.0,0.0339451059699059,-0.113509379327297
+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%2C1-3H3,195.447174072266,0.260415077209473,249.611993789673,68.8572998046875,34.9693794250488,75.28,3.0,0.0,2.9871,4.7802677154541,10.3751039505005,-0.367807745933533,143.013488769531,0.433464467525482,1.08284831047058,-0.272866606712341,9.0,2.22199988365173,3.99583766909469,0.0924912318587303,11.7720756530762,11.9580812454224,3.0,0.202448293566704,-0.09268007427454
+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,,,122.105997085571,,31.9720726013184,46.008,4.0,0.0,1.8833,,,-0.344288915395737,,0.510316610336304,4.93550634384155,-0.459405243396759,7.0,0.619000017642975,2.28571428571429,0.290989756584167,3.04182171821594,10.1857128143311,1.0,,-0.0873698890209198
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-176.90461730957,0.653269469738007,468.776995658875,216.773727416992,126.906509399414,66.2578,0.0,0.0,3.206,9.76608562469482,12.1141901016235,-0.357801586389542,376.405029296875,0.0684312433004379,2.84866881370544,-0.0143573796376586,7.0,3.80399990081787,1.75,-0.0240753702819347,5.11154460906982,11.2083024978638,4.0,0.00374752283096313,0.00416395533829927
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,9.01097106933594,0.5,94.9279975891113,44.0098915100098,34.9701538085938,21.44,0.0,0.0,1.464,1.37452507019043,2.48569512367249,-0.214484810829163,146.104995727539,0.0995760634541512,2.28553915023804,-0.0248940158635378,0.0,1.74000000953674,4.0,-0.0497880317270756,0.0,3.68200039863586,0.0,0.159026205539703,0.0248940158635378
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,140.619338989258,0.40962690114975,140.096996307373,44.8732070922852,15.9959192276001,42.9985,1.0,1.0,1.8978,8.20688056945801,9.85530567169189,-0.346113264560699,118.703750610352,0.28016585111618,0.588595867156982,-0.125993624329567,9.0,1.09300005435944,2.84444444444444,-0.0198973249644041,7.00378656387329,6.41035461425781,2.0,0.015288807451725,0.0195649471133947
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,78.9791259765625,0.311061859130859,192.197997093201,99.0521545410156,31.9720726013184,57.6935,1.0,0.0,3.719,7.44266319274902,10.553484916687,-0.248629927635193,203.673965454102,0.0771452113986015,1.93766403198242,-0.00887974072247744,14.0,0.108000002801418,2.75,-0.0229436829686165,8.07939052581787,8.04886054992676,2.0,0.0848022475838661,-0.00665261410176754
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,210.162643432617,0.661579966545105,76.0539979934692,26.5186977386475,15.9979419708252,26.6108,1.0,0.0,1.1689,4.65992212295532,5.9811954498291,-0.4217149913311,74.0289611816406,0.0834003686904907,1.59113001823425,-0.0336307436227798,0.0,1.41999995708466,5.33333333333333,-0.00744553282856941,0.0,4.2756404876709,0.0,0.0846747979521751,-0.000603174441494048
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,56.351432800293,0.471541583538055,105.070997238159,38.2147789001465,18.9984035491943,30.8124,1.0,0.0,1.4079,3.21710968017578,5.08839845657349,-0.302468448877335,124.85765838623,0.079175665974617,0.0135722495615482,-0.0237016510218382,7.0,0.439999997615814,1.8,-0.00582321966066957,5.65685415267944,4.26471567153931,2.0,0.00170181540306658,-0.00221608229912817
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,91.8768539428711,0.372160762548447,108.051997184753,36.9855422973633,15.9987010955811,28.2418,3.0,1.0,-0.2921,4.19577789306641,5.78322315216064,-0.418270826339722,114.945091247559,0.375927805900574,0.00527076004073024,-0.205221518874168,5.0,-0.175999999046326,5.0,-0.00877491198480129,1.65096366405487,4.46238088607788,0.0,0.120317652821541,0.0888329669833183
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,-82.437026977539,0.228948265314102,181.062994003296,95.562271118164,19.0029010772705,30.6444,1.0,0.0,1.9643,3.37812685966492,5.52091026306152,-0.297527492046356,240.167617797852,0.414049416780472,0.0596824884414673,-0.00516444118693471,7.0,0.903999984264374,1.5625,-0.201399818062782,0.0,5.46717262268066,6.0,0.00119494984392077,-0.099931813776493
+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,,,220.142994880676,,22.9897708892822,59.2827,5.0,1.0,1.7754,,,-0.347110509872437,,0.486093074083328,,-0.320739209651947,8.0,3.2720000743866,2.87970615243343,0.322858929634094,5.3810887336731,9.73301696777344,0.0,,-0.462005227804184
+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,-77.9810028076172,0.301302284002304,259.046993255615,187.698135375977,34.9698524475098,69.0396,0.0,0.0,3.9954,6.86146402359009,10.697793006897,-0.386345535516739,326.462890625,0.161042869091034,6.1652889251709,-0.0528305321931839,7.0,2.26699995994568,3.48444444444444,0.00984272826462984,16.2881202697754,10.3334226608276,6.0,0.121516168117523,-0.00551478983834386
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,292.993408203125,0.47148671746254,124.097996711731,20.5817737579346,15.9949169158936,44.057,1.0,0.0,2.9359,7.38608455657959,9.97952365875244,-0.299200713634491,51.8764152526855,0.119859524071217,1.54654097557068,-0.0240960605442524,1.0,2.96700000762939,7.0,-0.0320906601846218,3.30192732810974,7.15088891983032,0.0,0.0718241408467293,-0.00358918169513345
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,123.398277282715,0.226982742547989,183.525995254517,79.9530487060547,34.9688529968262,42.907,4.0,0.0,0.72,9.82528972625732,12.1470251083374,-0.314936846494675,171.457672119141,0.64945262670517,1.23298811912537,-0.289221823215485,3.0,1.38699996471405,4.59183673469388,-0.0827962681651115,2.0800838470459,7.75845050811768,0.0,0.0545944683253765,-0.155701458454132
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,170.401995658875,,34.9739570617676,36.5878,3.0,0.0,2.1275,,,-0.411101400852203,,0.426843076944351,13.278736114502,-0.146236464381218,0.0,3.96099996566772,2.22222222222222,-0.164087653160095,0.0,14.1977872848511,0.0,,0.096902571618557
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,-70.0385437011719,0.308893978595734,241.588994026184,170.278533935547,34.9688529968262,66.79,0.0,0.0,4.5637,8.20223426818848,11.2430992126465,-0.358113497495651,309.820861816406,0.209698066115379,0.295500963926315,-0.0465331822633743,16.0,4.66699981689453,3.72889417360285,-0.0668845921754837,11.7915306091309,9.424654006958,4.0,0.0956324636936188,-0.0452144332230091
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,185.213531494141,0.559560000896454,88.0649976730347,24.4195289611816,15.9949159622192,31.1118,1.0,1.0,1.3334,5.0687689781189,6.59620237350464,-0.388447284698486,73.5038299560547,0.0797122344374657,0.107518412172794,-0.0302930995821953,2.0,1.56900000572205,3.84,-0.00931228045374155,2.38110160827637,4.7232346534729,0.0,0.092073954641819,-0.000220820147660561
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,-290.709136962891,0.260772943496704,251.326993942261,140.531585693359,34.9729766845703,49.287,1.0,0.0,4.3486,3.03128457069397,5.22579288482666,-0.206652164459229,347.536865234375,0.240552440285683,9.34463787078857,-0.0794284120202065,6.0,3.21300005912781,1.6,-0.0548325553536415,0.0,8.61668109893799,5.0,6.94004465007225e-10,-0.0143004897981882
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,416.999359130859,0.357797801494598,158.138996124268,27.5140247344971,14.0091028213501,61.7331,1.0,0.0,3.1492,11.0100135803223,15.2275190353394,-0.363889992237091,52.6738395690918,0.0296331718564034,12.7234888076782,-0.0120891109108925,0.0,5.33599996566772,12.0,-0.00252518872730434,0.0,9.35552501678467,0.0,0.046706311404705,-0.000196016044355929
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,-5.21002054214478,0.370684623718262,186.980995178223,80.7995071411133,34.9698524475098,44.6788,0.0,0.0,2.7076,4.39925479888916,6.84333801269531,-0.382592678070068,202.303634643555,0.27363920211792,1.16445684432983,-0.101181469857693,8.0,2.12899994850159,1.97530864197531,-0.0620768368244171,5.65685415267944,7.27794933319092,4.0,0.0286044143140316,0.0183037575334311
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,218.288269042969,0.339600324630737,144.08499622345,47.5304641723633,15.9969205856323,42.266,3.0,0.0,1.1422,11.2836503982544,13.0413093566895,-0.378593266010284,108.961853027344,0.452416032552719,1.65019714832306,-0.276787459850311,5.0,0.947000026702881,6.4,0.0146207818761468,1.66881787776947,7.05317211151123,0.0,0.0359266251325607,0.125734999775887
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,131.914978027344,0.416658699512482,216.01299571991,41.5491638183594,78.9185180664062,52.334,1.0,0.0,2.7751,2.15329694747925,5.99289131164551,-0.296724885702133,114.879905700684,0.156807482242584,2.77622246742249,-0.028880937024951,1.0,2.53099989891052,0.73469387755102,-0.0642595514655113,2.94168281555176,9.44112300872803,0.0,0.306483745574951,0.0177376549690962
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,141.032104492188,0.606658339500427,167.968997001648,26.0667095184326,78.9183349609375,37.385,1.0,0.0,1.9504,2.91467356681824,5.06625604629517,-0.398459821939468,84.2262115478516,0.201386258006096,0.0244922507554293,-0.0879903137683868,0.0,2.0239999294281,1.8,-0.0628165900707245,3.04182171821594,6.48509359359741,0.0,0.139739289879799,0.0685847923159599
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,166.034774780273,0.515679061412811,52.0359992980957,11.2588939666748,14.113076210022,17.8744,2.0,0.0,-0.5783,1.64937686920166,3.31854820251465,-0.370959162712097,44.2375526428223,0.0596734099090099,0.142657294869423,-0.0337235257029533,2.0,-1.38499999046326,0.0,0.0038868214469403,0.0,3.02456378936768,0.0,0.0832642987370491,0.0
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,91.712532043457,0.425906836986542,136.108996391296,61.6476173400879,15.9949169158936,44.8458,1.0,0.0,1.5273,4.80327272415161,7.61098623275757,-0.373218804597855,154.129791259766,0.0880122184753418,2.77888894081116,-0.0361995287239552,6.0,1.24000000953674,2.21453287197232,-0.0098122013732791,3.53277564048767,6.41131544113159,1.0,0.0801275223493576,0.00189210916869342
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,310.103515625,0.216248527169228,208.127994537354,48.076473236084,15.9979267120361,60.968,4.0,0.0,2.4532,6.62872314453125,11.8124723434448,-0.316598922014236,95.8191452026367,0.541708528995514,1.29686546325684,-0.319130003452301,3.0,2.63199996948242,11.3244444444444,0.159650325775146,5.05460739135742,10.2898473739624,0.0,0.0850891247391701,-0.0796636641025543
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,141.918563842773,0.307006597518921,188.140995025635,84.784309387207,15.9959211349487,58.3455,1.0,1.0,3.2914,9.8094720840454,12.1610631942749,-0.310295164585114,173.448471069336,0.254161566495895,1.87991523742676,-0.10690625756979,15.0,1.56599998474121,3.5,-0.025341933593154,11.2071380615234,8.08999919891357,3.0,0.0768490880727768,0.018451664596796
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,244.853805541992,0.339877158403397,140.096996307373,37.4960441589355,15.9982604980469,43.6865,2.0,0.0,1.4869,10.9455509185791,12.5975112915039,-0.351374924182892,88.7702407836914,0.191857397556305,3.54079484939575,-0.0930832847952843,3.0,3.58699989318848,10.0,0.00166334968525916,2.07099652290344,7.30520915985107,0.0,0.0467423982918262,-0.00427390495315194
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,229.565536499023,0.465595871210098,88.068998336792,8.36133861541748,14.0082683563232,27.1522,2.0,0.0,0.6537,2.7166473865509,4.74875450134277,-0.339821249246597,29.0634632110596,0.136016860604286,0.648186028003693,-0.0657647103071213,0.0,-0.312000006437302,1.5,-0.0698919892311096,1.65096366405487,4.69867038726807,0.0,0.158039018511772,0.0654624551534653
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,126.642822265625,0.436047166585922,116.074996948242,42.323169708252,15.9959182739258,34.6588,0.0,0.0,1.4008,5.25008344650269,6.90638494491577,-0.360495567321777,117.215034484863,0.205934926867485,0.116758890450001,-0.100861392915249,8.0,0.975000023841858,2.0,0.0023791769053787,5.65685415267944,5.16486310958862,2.0,0.0136697348207235,-0.00613918621093035
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,132.87174987793,0.281295627355576,186.148995399475,78.6624069213867,15.9949188232422,61.087,2.0,1.0,2.9811,7.08834362030029,10.3290157318115,-0.283865362405777,167.86572265625,0.194485813379288,1.46289026737213,-0.144476518034935,15.0,1.40799999237061,2.98224852071006,0.0687392055988312,9.06131935119629,8.20631504058838,2.0,0.112464115023613,-0.00953247118741274
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,227.477844238281,0.369088262319565,118.070997238159,16.5553493499756,15.9959182739258,33.0877,3.0,0.0,-0.537,2.57571268081665,5.29596185684204,-0.394490122795105,50.423641204834,0.366603791713715,0.282598555088043,-0.185292974114418,0.0,-1.0460000038147,2.3801652892562,-0.176175087690353,0.0,5.54531621932983,0.0,0.209867522120476,0.261632174253464
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,244.113922119141,0.72658497095108,62.0509986877441,14.0971393585205,14.0030755996704,25.1414,1.0,0.0,-0.4104,4.3455753326416,5.49447298049927,-0.31650111079216,42.7647972106934,0.0641189962625504,0.0812250003218651,-0.035101056098938,0.0,0.670000016689301,4.0,-0.000969520420767367,0.0,3.91421365737915,0.0,0.0745156034827232,0.00359972799196839
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,78.995979309082,0.652766108512878,87.4849977493286,39.8270683288574,34.9693794250488,22.4008,1.0,0.0,0.606,1.61766815185547,3.20973801612854,-0.391045540571213,122.741561889648,0.133770808577538,0.0879122465848923,-0.0292726382613182,0.0,0.726000010967255,4.0,-0.066565178334713,1.0,3.8655641078949,0.0,0.213921576738358,0.0289524141699076
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,115.765640258789,0.335459798574448,162.126996040344,59.6539077758789,15.9949178695679,55.867,2.0,3.0,1.9647,10.2327766418457,12.3202323913574,-0.298121273517609,146.171585083008,0.2192153185606,1.31675624847412,-0.110812060534954,11.0,1.44700002670288,3.7037037037037,-0.00191934884060174,7.17834424972534,7.89691400527954,2.0,0.0109443170949817,0.00298407627269626
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,257.575225830078,0.413069576025009,122.105997085571,51.3145446777344,14.0499582290649,43.606,1.0,0.0,3.26058,11.1067371368408,12.3781309127808,-0.436738669872284,108.244064331055,0.09846381098032,2.58309173583984,-0.0162158533930779,1.0,3.69799995422363,9.14285714285714,-0.0282709784805775,0.0,6.8969612121582,0.0,0.0373802445828915,-0.00442190608009696
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,63.6608390808105,0.337834596633911,142.971996307373,38.1894683837891,34.9701538085938,37.75,0.0,0.0,2.7752,1.91797709465027,4.47994947433472,-0.20925572514534,123.181976318359,0.0880997404456139,0.055601641535759,-0.0181152038276196,0.0,2.71000003814697,1.48760330578512,-0.0434028655290604,4.29827976226807,6.25091457366943,0.0,0.187156975269318,0.0181152038276196
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,103.759124755859,0.338392823934555,142.09299659729,55.3961791992188,15.9959192276001,43.5046,2.0,0.0,2.0001,7.69213247299194,9.49746894836426,-0.360501110553741,142.497039794922,0.186470657587051,0.103555239737034,-0.090660572052002,10.0,0.61599999666214,3.26530612244898,0.0124858040362597,6.29469060897827,6.15104198455811,2.0,0.0488213524222374,-0.00854060240089893
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,87.7053146362305,0.373046219348907,130.960996627808,50.8322563171387,34.9701538085938,35.291,0.0,0.0,2.6343,4.43758010864258,5.78361654281616,-0.218649610877037,138.998779296875,0.0881138369441032,0.419644832611084,-0.0356913544237614,0.0,2.81399989128113,6.0,-0.00647038081660867,0.0,5.80332088470459,0.0,0.092746376991272,0.00551068084314466
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,-11.5160646438599,0.340854078531265,118.949996948242,61.0050811767578,34.9701538085938,30.558,0.0,1.0,2.0186,2.79550909996033,4.22995662689209,-0.213093981146812,177.552505493164,0.0995632782578468,4.65394306182861,-0.0247477497905493,2.0,2.02500009536743,3.0,-0.0502453856170177,2.0,4.83670091629028,0.0,0.145522952079773,0.0247305855154991
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,-24.5723762512207,0.462030112743378,125.513997077942,58.0337181091309,34.9688529968262,30.9118,1.0,0.0,1.4406,2.87496852874756,4.58799886703491,-0.344721555709839,176.597183227539,0.166302517056465,0.00159201002679765,-0.094686470925808,7.0,0.455000013113022,1.8,0.0145000005140901,4.24264049530029,4.76037120819092,2.0,7.44641610594954e-08,0.020989254117012
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,53.6229438781738,0.638587474822998,64.0429983139038,64.8355255126953,15.9979419708252,20.5358,1.0,0.0,0.00199999999999995,3.29224038124084,4.25936079025269,-0.420240730047226,167.141967773438,0.10556672513485,0.326955229043961,-0.028407771140337,2.0,-0.0729999989271164,4.0,-0.0412524342536926,0.0,2.93877744674683,0.0,0.0675356984138489,0.0137354787439108
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,26.8375453948975,0.487146615982056,121.525997161865,43.1993026733398,34.9693794250488,33.984,1.0,0.0,2.0434,3.71223473548889,5.50563192367554,-0.233947038650513,140.411880493164,0.102226622402668,1.50822961330414,-0.0610577873885632,6.0,1.08599996566772,1.8,0.00928178243339062,3.30192732810974,5.31315803527832,2.0,0.0203324854373932,0.0059094768948853
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,100.942771911621,0.456806927919388,122.105997085571,34.4216461181641,14.0030784606934,41.743,1.0,0.0,2.2348,4.61642408370972,6.70153999328613,-0.255668431520462,108.359451293945,0.0769540295004845,1.1835263967514,-0.0387127809226513,10.0,0.874000012874603,1.38271604938272,-0.00446117809042335,7.23257064819336,5.48866558074951,0.0,9.794426381049e-10,0.00397689174860716
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,200.308380126953,0.475043147802353,136.108996391296,37.8251495361328,15.9949169158936,46.8068,0.0,0.0,2.6897,5.19607067108154,7.83684492111206,-0.360427260398865,96.2796325683594,0.0558812282979488,4.84396076202393,-0.0179858915507793,7.0,2.71799993515015,2.5,-0.0117854103446007,5.65685415267944,7.25661468505859,2.0,0.105165280401707,-0.00129163509700447
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,192.015380859375,0.378663122653961,120.062996864319,25.7389698028564,16.0061416625977,33.126,3.0,0.0,0.586,4.34727907180786,6.98710346221924,-0.378591358661652,75.178352355957,0.454492509365082,0.0197683591395617,-0.253198981285095,3.0,0.474000006914139,8.0,-0.0359141528606415,0.965489387512207,5.84606504440308,0.0,0.0900486335158348,0.155779883265495
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,43.5808181762695,0.302698880434036,128.089997291565,70.5368804931641,15.9949178695679,40.3119,3.0,0.0,1.1522,3.47761535644531,6.24527072906494,-0.344705373048782,177.219512939453,0.115811832249165,0.00497025018557906,-0.0546653680503368,10.0,0.902999997138977,1.99111111111111,0.0152388690039515,5.55315780639648,5.33396482467651,2.0,0.080882653594017,-0.0430179908871651
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,166.159225463867,0.237950250506401,211.091996192932,104.132553100586,30.973762512207,61.0045,3.0,0.0,3.4527,9.03046989440918,12.8330984115601,-0.30662602186203,190.390853881836,0.412769913673401,2.23084092140198,-0.308421969413757,6.0,1.45899999141693,4.57142857142857,0.188202619552612,4.14645862579346,9.40397262573242,1.0,0.0431222170591354,-0.0927392691373825
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,226.597885131836,0.706711530685425,88.0649976730347,17.1269569396973,15.9949159622192,31.357,1.0,0.0,1.8198,3.36142611503601,5.71775388717651,-0.37531965970993,51.8523292541504,0.159664884209633,0.00247009005397558,-0.0676874592900276,0.0,1.78600001335144,6.0,-0.0312090422958136,0.0,5.56294870376587,0.0,0.100116282701492,0.0148746417835355
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,130.081996917725,,34.9688529968262,34.4645,2.0,0.0,-1.276,,,-0.393361181020737,,0.380399882793427,6.57050704956055,-0.199464559555054,3.0,0.781000018119812,3.11111111111111,-0.108492955565453,2.00414514541626,6.54334783554077,0.0,,0.192170277237892
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,26.4844436645508,0.479308158159256,106.938997268677,41.8984680175781,34.9701538085938,26.057,0.0,0.0,1.8541,1.99970364570618,3.29746031761169,-0.218368798494339,138.268753051758,0.0903814658522606,1.4976863861084,-0.0295781865715981,0.0,2.09800004959106,4.0,0.00195493409410119,0.0,4.38910722732544,0.0,0.16053681075573,-0.0432625934481621
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,-17.9662208557129,0.454008400440216,134.069996833801,53.8358726501465,15.9987030029297,36.9288,0.0,0.0,1.8236,3.37683486938477,5.53386926651001,-0.40559595823288,168.619888305664,0.124826036393642,0.256947606801987,0.00100652617402375,10.0,2.57800006866455,1.99111111111111,-0.0434985980391502,4.29827976226807,5.02032470703125,2.0,1.15136238321156e-08,-0.0589735992252827
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,204.824417114258,0.569150924682617,100.0759973526,30.152702331543,16.0059242248535,34.823,1.0,0.0,2.1557,6.85877799987793,8.3189058303833,-0.38516029715538,81.8292922973633,0.121041655540466,1.06461119651794,-0.0234891343861818,1.0,2.14499998092651,7.2,-0.0351925380527973,1.80720400810242,5.73667526245117,0.0,0.075792022049427,-0.00172985868994147
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-62.191032409668,0.286732971668243,142.971996307373,84.8164749145508,34.9701538085938,36.462,0.0,0.0,2.9934,2.4248628616333,4.59807682037354,-0.17264024913311,222.066452026367,0.0556336343288422,4.58302450180054,-0.0115326186642051,6.0,1.97000002861023,1.48760330578512,-0.0274435672909021,4.29827976226807,5.57718801498413,2.0,2.38675329500282e-10,0.0115326186642051
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,217.153015136719,0.726159512996674,64.0429983139038,20.4682483673096,15.9979419708252,21.9938,1.0,0.0,0.7788,3.63692283630371,4.71369218826294,-0.421714127063751,60.5217590332031,0.0834003686904907,0.947507560253143,-0.0336307398974895,0.0,0.851000010967255,4.0,-0.00744548672810197,0.0,3.5685338973999,0.0,0.0886454507708549,-0.000602977932430804
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,25.4594593048096,0.328806936740875,132.073996543884,60.9057579040527,15.9987030029297,35.1591,1.0,1.0,0.9103,4.01710224151611,6.08017206192017,-0.38562023639679,168.258697509766,0.253882646560669,0.0122766401618719,-0.0735588893294334,10.0,0.697000026702881,1.99111111111111,0.0026200816500932,7.30836629867554,5.11207675933838,3.0,3.45503359255872e-09,-0.107116654515266
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,152.861129760742,0.718996107578278,76.0539979934692,23.5456523895264,15.9949159622192,25.589,1.0,0.0,1.3755,3.37654399871826,4.87787246704102,-0.299207359552383,76.8205108642578,0.119878880679607,0.00839055981487036,-0.0240364763885736,1.0,0.690999984741211,3.0,-0.0320155173540115,2.0,4.32246208190918,0.0,0.152086600661278,-0.00395995611324906
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,260.748046875,0.258839070796967,189.556995391846,66.1982803344727,34.9693794250488,53.6088,3.0,0.0,2.4885,8.58457374572754,11.1783494949341,-0.325788140296936,128.070556640625,0.351793944835663,0.133809641003609,-0.274591863155365,4.0,2.95799994468689,4.6875,0.142489314079285,5.20517730712891,8.46366691589355,0.0,0.0669307112693787,0.000657619850244373
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,39.9503898620605,0.425883561372757,119.073996543884,44.3176803588867,19.0001335144043,31.7875,1.0,1.0,1.6382,3.37111282348633,5.32747364044189,-0.297297269105911,139.205535888672,0.204925790429115,0.855995059013367,-0.0650073140859604,8.0,0.757000029087067,1.70414201183432,-0.0019402407342568,5.67623996734619,4.67296409606934,2.0,1.33559183268517e-06,-0.0848665088415146
+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%2C1H3,283.179351806641,0.282651275396347,206.182994842529,164.579864501953,14.0030822753906,77.1684,1.0,0.0,4.952,25.0337162017822,28.5170993804932,-0.302499800920486,224.674011230469,0.0165861845016479,4.7489128112793,-0.00550848431885242,7.0,5.94299983978271,7.84,-0.00387956574559212,7.09404230117798,11.2507123947144,2.0,0.0343960821628571,-0.00030823505949229
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,184.380630493164,0.401249706745148,116.074996948242,33.5207023620605,15.9959182739258,36.042,2.0,0.0,1.5141,5.68634080886841,7.92715406417847,-0.309329837560654,91.3279647827148,0.263841599225998,1.24322497844696,-0.178885534405708,5.0,1.59700000286102,4.5,0.0834374949336052,0.0,6.10095357894897,0.0,0.0852370634675026,-0.0292562339454889
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,129.956817626953,0.148478701710701,96.0879974365234,31.1573181152344,12.1101140975952,35.916,0.0,0.0,2.3034,3.28618001937866,5.93530750274658,-0.153572678565979,96.4844589233398,0.00321694766171277,5.27253437042236,-0.000674050883390009,6.0,2.8659999370575,1.48760330578512,-0.00158949161414057,4.29827976226807,5.30940103530884,2.0,0.0293883234262466,0.000674050883390009
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,144.916473388672,0.3874451816082,122.105997085571,44.6100158691406,14.0030784606934,45.1287,1.0,1.0,2.2845,5.68639612197876,8.10228538513184,-0.284654825925827,117.450927734375,0.052810862660408,1.57577812671661,-0.0317377857863903,7.0,1.61300003528595,3.11111111111111,0.00261268648318946,3.79983568191528,5.87831497192383,1.0,0.0906367301940918,0.00293505005538464
+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%29,247.860046386719,0.237805634737015,194.124995231628,55.3301696777344,15.9969244003296,58.8218,2.0,0.0,2.3964,6.30826616287231,11.4183282852173,-0.340509951114655,115.530754089355,0.423531085252762,0.413577616214752,-0.318206131458282,11.0,2.27300000190735,4.57142857142857,0.129867836833,5.91147565841675,9.09767532348633,2.0,0.0704102888703346,0.0344964899122715
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,282.893432617188,0.473349720239639,124.097996711731,24.261287689209,16.0059261322021,44.057,1.0,0.0,2.9359,9.05129337310791,11.1331796646118,-0.385162055492401,60.1675796508789,0.121041655540466,2.58502078056335,-0.0234891343861818,1.0,3.28299999237061,9.14285714285714,-0.0351925380527973,2.00414514541626,7.15088891983032,0.0,0.0546959191560745,-0.00172985868994147
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,85.8677749633789,0.454501152038574,117.081996917725,52.6003112792969,18.9984035491943,35.9467,1.0,0.0,1.8674,4.59191751480103,6.4235200881958,-0.291520714759827,142.120910644531,0.116166800260544,0.300632894039154,-0.0490492470562458,7.0,0.902999997138977,2.0,-0.00414477195590734,5.65685415267944,5.18736553192139,2.0,0.0176792647689581,-0.00657655717805028
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,316.536987304688,0.52226310968399,112.086997032166,16.4480934143066,15.9979429244995,40.4618,1.0,0.0,2.3392,10.9637517929077,12.1876277923584,-0.421719342470169,41.2246971130371,0.0834003686904907,4.51732492446899,-0.0336307436227798,0.0,3.12700009346008,8.0,-0.00744553282856941,0.0,6.3969612121582,0.0,0.0379880927503109,-0.000603174732532352
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,-85.9510955810547,0.264708876609802,167.088994979858,90.6324691772461,19.0012531280518,36.159,1.0,0.0,2.57708,3.59917831420898,6.16709041595459,-0.256286203861237,235.445617675781,0.36079615354538,4.60102510452271,-0.192348569631577,8.0,1.75899994373322,2.49307479224377,0.0727537870407104,5.67623996734619,5.89050817489624,2.0,0.0233043320477009,0.00242996960878372
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,230.615737915039,0.119644358754158,120.109996795654,37.0333137512207,12.1101551055908,45.198,0.0,0.0,2.8114,5.7141056060791,8.55985832214355,-0.156960904598236,90.1318359375,0.0024793182965368,2.64387607574463,-0.000390237284591421,6.0,3.79399991035461,2.28571428571429,-0.000219105917494744,7.41257619857788,6.72361469268799,2.0,0.0783624351024628,-0.00111130869481713
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,-127.071792602539,0.279885351657867,178.424995422363,121.761093139648,34.9710578918457,41.472,0.0,0.0,3.6468,2.66464066505432,4.87676906585693,-0.178206905722618,280.544464111328,0.0826748162508011,6.2975902557373,-0.0155770406126976,6.0,2.54699993133545,1.70414201183432,-0.0213967654854059,5.85380077362061,6.6337308883667,3.0,7.60535079358249e-10,-0.00940181501209736
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,216.919189453125,0.423399031162262,134.116996765137,30.2516822814941,14.0030794143677,50.003,1.0,0.0,2.5328,4.74586057662964,7.93281555175781,-0.275125682353973,80.1826705932617,0.0776544511318207,2.80629515647888,-0.0440445952117443,7.0,2.40700006484985,2.5,-0.00365963554941118,4.02643537521362,7.24817848205566,1.0,0.0851375609636307,0.00728225754573941
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,117.376739501953,0.50793445110321,98.0839977264404,39.9751777648926,14.003077507019,35.9887,1.0,0.0,1.7283,4.49571084976196,6.31055974960327,-0.29151451587677,115.046501159668,0.0523485392332077,0.407682240009308,-0.0301160998642445,7.0,0.998000025749207,1.8,0.00124404509551823,3.04182171821594,4.88675117492676,1.0,0.0179973058402538,0.00247051776386797
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,91.9671936035156,0.491292715072632,92.0529975891113,28.4999408721924,16.0060234069824,25.979,2.0,0.0,0.5545,3.66941618919373,5.11835479736328,-0.383721083402634,98.575439453125,0.254677981138229,0.223728999495506,-0.0295709408819675,1.0,0.231000006198883,6.0,-0.0769086703658104,2.0,4.52360343933105,0.0,0.131068304181099,-0.0708061456680298
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,-36.1609268188477,0.43228867650032,132.077997207642,77.8258819580078,16.0168724060059,39.6764,1.0,0.0,1.7002,4.58269453048706,6.3605260848999,-0.32289645075798,206.51091003418,0.0728546679019928,0.634412229061127,-0.00299472757615149,10.0,1.65299999713898,2.28571428571429,-0.0114830313250422,5.65685415267944,5.15046167373657,2.0,0.00100348214618862,-0.00538881402462721
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,252.692398071289,0.546405911445618,86.072998046875,26.3788032531738,14.0090990066528,34.0311,1.0,0.0,0.8086,6.34557676315308,7.7785382270813,-0.363881945610046,67.9003219604492,0.0296331718564034,3.38192105293274,-0.0120891109108925,0.0,1.92200005054474,6.0,-0.00252518872730434,0.0,5.11288404464722,0.0,0.0774695724248886,-0.000196016044355929
+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%2Fs1,123.543769836426,0.229145035147667,272.217992782593,273.57421875,15.9982643127441,87.5935,2.0,2.0,3.8715,19.2808856964111,23.9232597351074,-0.350782364606857,340.248870849609,0.194829627871513,3.8734176158905,-0.0969144254922867,3.0,6.31599998474121,2.51239669421488,0.0143301393836737,12.8106775283813,14.3217172622681,0.0,0.0882728919386864,-0.00477427337318659
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,-206.506881713867,0.293390810489655,245.875993728638,131.108444213867,34.9720077514648,49.8116,0.0,0.0,3.7114,3.10261416435242,6.03781223297119,-0.356735676527023,312.8154296875,0.26345294713974,3.06950402259827,-0.0026102380361408,8.0,3.39100003242493,1.5625,-0.131546303629875,0.0,8.4300012588501,6.0,2.01161975965647e-09,-0.06011813133955
+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,,,170.149995803833,,34.9688529968262,62.0294,0.0,0.0,3.0631,,,-0.343211859464645,,0.111471682786942,,-0.0701149702072144,6.0,4.56099987030029,3.27272727272727,0.000750403909478337,4.73470640182495,10.9222850799561,1.0,,0.0113037824630737
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,197.427658081055,0.243879184126854,84.076997756958,14.2896337509155,12.1001043319702,29.971,0.0,2.0,1.9725,1.54573917388916,4.0491943359375,-0.131820812821388,48.5252685546875,0.00297404243610799,0.184212639927864,0.00018538095173426,2.0,2.99699997901917,0.489795918367347,-0.00139288359787315,7.57858276367188,4.43072128295898,0.0,0.278096348047256,-0.000279518630122766
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,224.360137939453,0.405542314052582,104.132999420166,47.3133277893066,31.9720706939697,37.907,0.0,0.0,2.5396,6.28510141372681,8.00587177276611,-0.166103795170784,107.625434875488,0.0265687238425016,0.0197121594101191,-0.0147826205939054,0.0,2.74300003051758,6.0,0.000153306478750892,0.0,6.05317211151123,0.0,0.0938472747802734,0.0010801957687363
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,177.897384643555,0.545291900634766,68.0309982299805,21.2587947845459,16.0060234069824,17.69,2.0,0.0,0.1793,3.37450838088989,4.23104858398438,-0.339917063713074,67.8081741333008,0.279182076454163,0.000445209996541962,-0.17918872833252,3.0,0.24099999666214,4.0,0.0687391087412834,0.0,3.31649661064148,0.0,0.0682346299290657,-0.0291414204984903
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,169.627792358398,0.535645842552185,124.097996711731,37.2721290588379,15.9949169158936,42.3178,0.0,0.0,2.3174,4.83918333053589,7.6426100730896,-0.35987377166748,100.542045593262,0.0553658790886402,4.75022029876709,-0.0235875025391579,7.0,1.70000004768372,1.55017301038062,0.00337889976799488,4.29827976226807,6.6019139289856,4.0,0.0280603505671024,-0.00384702370502055
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,49.8489265441895,0.600044727325439,76.0539979934692,53.1452140808105,15.9979419708252,25.1308,1.0,0.0,0.3905,2.41937899589539,4.30266714096069,-0.417025774717331,151.024505615234,0.096297264099121,0.135350406169891,-0.0196815580129623,2.0,0.386999994516373,5.33333333333333,-0.0427490584552288,1.41421353816986,3.80902099609375,0.0,0.181583851575851,0.0116288773715496
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,133.317169189453,0.643676042556763,76.0539979934692,24.2346744537354,16.0059242248535,25.519,1.0,1.0,1.2314,1.99889945983887,4.10312032699585,-0.388802200555801,81.6845245361328,0.130912289023399,0.0180364903062582,-0.0452584512531757,1.0,1.44900000095367,3.0,-0.0154173374176025,2.0,4.27005577087402,0.0,0.204387307167053,-0.00464056432247162
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,12.1056365966797,0.28859880566597,160.087996482849,93.2318649291992,16.0169315338135,43.7819,2.0,0.0,1.2169,5.92461013793945,7.74414730072021,-0.28025895357132,212.902038574219,0.207957476377487,0.464305967092514,-0.0715242400765419,12.0,1.19200003147125,2.77777777777778,-0.011150180362165,7.06555128097534,10.6138029098511,2.0,0.00471309572458267,0.00520370295271277
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,177.919219970703,0.469004660844803,110.094997406006,28.5571918487549,14.0030784606934,40.2324,1.0,0.0,1.8312,5.68394899368286,7.57430982589722,-0.302470207214355,83.0233306884766,0.0165899656713009,0.101124003529549,-0.00550119625404477,7.0,1.39100003242493,2.0,-0.00389638892374933,6.59753942489624,5.59385824203491,2.0,0.0579894222319126,-0.000302788190310821
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,213.226486206055,0.580548107624054,88.0649976730347,31.0347881317139,15.9979429244995,31.1338,1.0,2.0,1.335,4.95228099822998,6.62627220153809,-0.421240419149399,82.1887283325195,0.0898816660046577,0.255631357431412,-0.0312512777745724,2.0,1.47300004959106,6.0,-0.0216246005147696,0.0,4.7232346534729,0.0,0.103399440646172,0.00188035704195499
+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%2C1-2H3,210.390670776367,0.268412441015244,326.746999740601,152.3701171875,34.9688529968262,87.53,2.0,0.0,6.0709,9.50946426391602,15.4775886535645,-0.322603493928909,228.385559082031,0.341792225837708,15.8834133148193,-0.258440911769867,6.0,4.23000001907349,6.144,0.201358571648598,5.51069116592407,14.3969869613647,2.0,0.153208449482918,-0.194342568516731
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,12.4925680160522,0.595431268215179,88.0649976730347,72.9786605834961,15.9949159622192,28.1068,0.0,0.0,1.3922,2.68030834197998,4.58362674713135,-0.360415607690811,187.924194335938,0.0549920089542866,0.706104099750519,-0.0175801925361156,7.0,0.94599997997284,1.5,-0.00918847601860762,3.04182171821594,3.83396482467651,1.0,2.03196215409207e-09,-0.000699272553902119
+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,282.347442626953,0.336263597011566,196.163994789124,90.9820938110352,15.9949188232422,72.4768,1.0,3.0,4.3963,9.82957077026367,13.7514667510986,-0.385509252548218,154.07633972168,0.0848287791013718,13.7003622055054,-0.022271515801549,2.0,4.28999996185303,9.953125,-0.0212020892649889,4.95931768417358,11.2147979736328,0.0,0.0913789868354797,-0.00853828620165586
+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%2C9H2,120.063659667969,0.237717106938362,238.202996253967,95.1601943969727,,62.0055,4.0,0.0,1.5718,7.4999794960022,11.1673917770386,,190.168212890625,0.350620776414871,8.86669731140137,-0.186299592256546,6.0,3.79500007629395,4.0,0.0318580716848373,7.61336517333984,,1.0,0.118562385439873,-0.125697672367096
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,135.160537719727,0.250435680150986,72.0659980773926,25.1548881530762,12.1100749969482,29.628,0.0,0.0,2.1386,2.71759939193726,4.98104953765869,-0.157858908176422,83.3389282226562,0.00322314188815653,5.32594060897827,-0.000661304569803178,4.0,2.74000000953674,3.0,-0.00161157094407827,0.0,4.41421365737915,0.0,0.0817096680402756,0.000661304569803178
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,175.41731262207,0.51909738779068,78.0499982833862,18.478645324707,15.9949159622192,21.24,2.0,0.0,0.983,2.38400149345398,4.03526639938354,-0.36397385597229,61.7985229492188,0.239799708127975,0.30969226360321,-0.177006289362907,0.0,0.0209999997168779,0.979591836734694,0.0592698305845261,1.41421353816986,3.8998122215271,0.0,0.128551125526428,-0.00216339901089668
+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%2C1-4H3,468.037658691406,0.209955886006355,246.156993865967,46.3505439758301,15.9992923736572,75.2214,2.0,0.0,0.812299999999999,16.0365314483643,20.8321361541748,-0.383938848972321,74.9970321655273,0.708250761032104,1.02697956562042,-0.404155343770981,9.0,1.1710000038147,5.47919143876338,-0.0678271874785423,7.54479265213013,12.1161212921143,4.0,0.0465425327420235,0.195240318775177
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,-18.904125213623,0.4180548787117,146.080996513367,70.0703811645508,16.0169315338135,40.6515,1.0,1.0,1.9305,4.81484127044678,6.61599731445312,-0.302195161581039,191.962585449219,0.194561034440994,0.0571210011839867,-0.0550956837832928,11.0,2.33400011062622,2.5,-0.0229310318827629,6.59753942489624,5.55870962142944,2.0,1.1511381217133e-06,0.00309319095686078
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,145.960220336914,0.139904662966728,96.0879974365234,31.310245513916,12.1500825881958,35.82,0.0,0.0,2.249,4.30050945281982,6.27103662490845,-0.210048526525497,93.8427734375,0.00121357454918325,2.2943160533905,-0.000279268540907651,6.0,2.93799996376038,1.8,-0.000278649618849158,3.96540641784668,5.09385824203491,1.0,0.0705824196338654,-4.63812102680095e-05
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,213.226486206055,0.580548107624054,88.0649976730347,31.0347881317139,15.9979429244995,31.1338,1.0,2.0,1.335,4.95228099822998,6.62627220153809,-0.421240419149399,82.1887283325195,0.0898816660046577,0.255631357431412,-0.0312512777745724,2.0,1.47300004959106,6.0,-0.0216246005147696,0.0,4.7232346534729,0.0,0.103399440646172,0.00188035704195499
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,121.525997161865,,34.9698524475098,35.1369,1.0,0.0,1.4731,,,-0.331501364707947,,0.141942262649536,0.0519384108483791,-0.0716133192181587,0.0,1.84599995613098,1.8,-0.044579342007637,0.0,7.04849243164062,0.0,,0.0684031695127487
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,143.786346435547,0.517098367214203,66.0389986038208,32.990795135498,15.9949159622192,21.5699,2.0,0.0,-1.3909,1.73761582374573,3.4515426158905,-0.391493380069733,97.4234085083008,0.11703085154295,1.43448531627655,-0.0255871210247278,0.0,-0.814999997615814,4.0,-0.0567383207380772,1.0,3.30902099609375,0.0,0.238431707024574,0.0238100159913301
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,219.241500854492,0.1672582924366,96.0879974365234,30.9040203094482,12.1101140975952,38.862,0.0,2.0,2.9188,6.24927616119385,8.42813110351562,-0.170885667204857,81.0431747436523,0.00670999940484762,9.68703365325928,-0.00372301391325891,4.0,3.12800002098083,7.2,0.00121886190026999,2.82842707633972,6.154700756073,0.0,0.0338916592299938,0.000971426081378013
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,-61.5117721557617,0.366105407476425,174.969995498657,105.274108886719,34.9698524475098,39.7916,0.0,0.0,2.4046,3.18833446502686,5.52965879440308,-0.382145196199417,245.320404052734,0.181664764881134,1.02941310405731,-0.0240414384752512,8.0,2.23699998855591,1.75,-0.0577391237020493,5.65685415267944,6.31691455841064,4.0,9.90589277272136e-10,-0.0239803940057755
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,204.381088256836,0.453236699104309,122.105997085571,31.621524810791,14.0030784606934,45.3427,1.0,0.0,2.4268,5.66964769363403,8.45515060424805,-0.288695514202118,84.6305160522461,0.0506902299821377,1.78302609920502,-0.025633567944169,7.0,1.81299996376038,2.6508875739645,-0.00412892922759056,5.67623996734619,6.51650762557983,2.0,0.0603358447551727,0.0080105010420084
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,329.053009033203,0.204458981752396,232.149993896484,48.5837211608887,15.9979286193848,70.202,4.0,0.0,3.2334,5.24142074584961,11.9696254730225,-0.31689265370369,93.9726791381836,0.53695148229599,1.28867900371552,-0.333634793758392,3.0,3.76999998092651,13.2871972318339,0.117190361022949,5.08435297012329,11.7040605545044,0.0,0.147543668746948,-0.0435490682721138
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,35.4303894042969,0.5,64.0469989776611,35.8978309631348,14.0499820709229,15.843,2.0,0.0,0.42366,1.74125981330872,2.68169260025024,-0.432044297456741,125.40845489502,0.231628805398941,0.0108576398342848,-0.0080125154927373,2.0,-0.657000005245209,4.0,-0.100561283528805,0.0,2.60153388977051,0.0,0.0852483808994293,-0.0751581862568855
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,251.538345336914,0.507873058319092,136.108996391296,19.4685249328613,15.9949169158936,42.052,1.0,0.0,2.0116,1.83253133296967,5.27166414260864,-0.298583328723907,54.1142768859863,0.117957569658756,0.728291571140289,-0.025341572239995,2.0,1.84200000762939,0.816326530612245,-0.0262378212064505,13.6409406661987,6.75318336486816,0.0,0.31791615486145,-0.00696497270837426
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,-55.9985694885254,0.252347499132156,153.523996353149,82.414321899414,34.9688529968262,40.274,0.0,0.0,2.7714,3.45138931274414,5.52674674987793,-0.275389701128006,217.477279663086,0.0840796306729317,0.486785292625427,-0.00257960730232298,9.0,2.77900004386902,2.28571428571429,-0.00837613362818956,5.11154460906982,5.70700454711914,2.0,1.16273895400809e-07,-0.0256409123539925
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,-65.7416687011719,0.397027879953384,167.530996322632,91.0134353637695,34.9688529968262,44.6864,1.0,0.0,2.3536,4.64398241043091,6.57537698745728,-0.321188002824783,230.390640258789,0.103906683623791,0.00272484007291496,-0.00255766417831182,10.0,1.74899995326996,2.21453287197232,-0.0188367776572704,5.85380077362061,6.20700454711914,3.0,0.000910101400222629,-0.0094991372898221
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,97.8869476318359,0.601848840713501,54.0279989242554,18.3302555084229,16.0009708404541,15.9525,0.0,1.0,0.4663,2.85233473777771,3.53597283363342,-0.332933604717255,74.3411865234375,0.0278645977377892,0.0197683591395617,0.0015789350727573,3.0,0.577000021934509,4.0,-0.0120510468259454,0.0,2.47177743911743,0.0,0.0493548400700092,-0.00346018653362989
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-15.277663230896,0.4108926653862,151.527996063232,61.7641334533691,34.9688529968262,38.5043,1.0,1.0,1.8581,3.28574848175049,5.83336544036865,-0.385816127061844,179.593856811523,0.22220940887928,0.674040973186493,-0.068333700299263,9.0,1.35500001907349,1.99111111111111,0.0103888707235456,7.48569059371948,5.79875659942627,3.0,2.44106900026964e-07,-0.0687914490699768
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,416.976440429688,0.404318630695343,134.116996765137,15.0493154525757,14.0091018676758,52.4991,1.0,0.0,2.369,17.0736179351807,18.3437690734863,-0.363887339830399,31.3711261749268,0.0296331718564034,8.94608116149902,-0.0120891109108925,0.0,4.19799995422363,10.0,-0.00252518872730434,0.0,7.94131135940552,0.0,0.0256592724472284,-0.000196016044355929
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,190.625839233398,0.46796640753746,112.086997032166,37.4623870849609,15.9949169158936,38.9818,1.0,0.0,1.5608,6.61627006530762,8.56173038482666,-0.406575083732605,97.2653503417969,0.094791166484356,0.716562271118164,-0.0441078767180443,2.0,2.35999989509583,5.87755102040816,-0.00416907155886292,2.64805960655212,5.9303412437439,0.0,0.0851192995905876,0.000961046782322228
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,494.974090576172,0.338333487510681,170.149995803833,28.9383926391602,14.0091028213501,66.3501,1.0,0.0,3.5393,26.5186042785645,27.9485416412354,-0.363891303539276,48.8301010131836,0.0296331718564034,14.8610248565674,-0.0120891109108925,0.0,5.90500020980835,13.0909090909091,-0.00252518872730434,0.0,10.0626316070557,0.0,0.0185929499566555,-0.000196016044355929
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,82.7076950073242,0.336067259311676,206.135994911194,123.612800598145,15.9969253540039,61.78,0.0,0.0,3.9103,9.80532932281494,12.1831712722778,-0.360675722360611,228.790374755859,0.17431016266346,0.0402804911136627,-0.0481340959668159,16.0,4.78200006484985,3.76923076923077,-0.0235756859183311,10.1704950332642,8.36811065673828,3.0,0.080653615295887,-0.00190581427887082
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,116.170150756836,0.565056145191193,88.0649976730347,27.028715133667,15.9949159622192,29.7478,1.0,0.0,0.7806,3.01968765258789,5.09033346176147,-0.405012279748917,90.7816162109375,0.0844352319836617,0.0495062507688999,-0.0301410686224699,2.0,0.763000011444092,2.66666666666667,-0.0126671520993114,0.0,4.73167085647583,0.0,0.142610043287277,0.000635935924947262
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,177.672088623047,0.662882149219513,62.0509986877441,32.1573371887207,14.0090980529785,24.7971,1.0,0.0,0.0284,3.1943895816803,4.57967853546143,-0.363880038261414,89.9383316040039,0.0296331718564034,1.59516894817352,-0.0120891099795699,0.0,0.783999979496002,4.0,-0.0025251773186028,0.0,3.69867062568665,0.0,0.128075003623962,-0.000195963642909192
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-95.3234481811523,0.248176291584969,231.873996734619,90.9132766723633,78.91943359375,41.842,0.0,0.0,3.2116,2.61142897605896,4.74266910552979,-0.152127146720886,238.364181518555,0.0329069122672081,5.33055734634399,-0.00684474408626556,6.0,2.32200002670288,1.48760330578512,-0.0162376016378403,4.29827976226807,7.23732328414917,2.0,1.1316132475514e-09,0.00684474408626556
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,-230.095809936523,0.333333343267441,392.722997665405,90.5752716064453,126.906509399414,45.848,0.0,0.0,2.575,0.869744718074799,2.41743540763855,-0.112350940704346,277.970397949219,0.031667448580265,0.51609855890274,-0.0237505864351988,0.0,3.68799996376038,0.0,0.00791686214506626,0.0,8.1837387084961,0.0,0.280465096235275,0.0
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,-122.360076904297,0.385570347309113,124.933997154236,65.3906478881836,34.9701538085938,25.8495,2.0,0.0,1.3254,2.15077495574951,3.46872210502625,-0.345596790313721,213.977783203125,0.221600770950317,1.26202750205994,-0.0728827565908432,3.0,0.976999998092651,3.0,-0.110800169408321,0.0,4.29235076904297,0.0,0.13002473115921,0.0728825405240059
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,223.885055541992,0.490729004144669,102.071997642517,12.6476411819458,15.9974184036255,31.2876,2.0,0.0,0.9262,2.63348317146301,5.12260627746582,-0.393833637237549,41.2738037109375,0.237268537282944,0.301950246095657,-0.104425899684429,0.0,0.34400001168251,1.8,-0.124974563717842,2.30940103530884,5.47716236114502,0.0,0.146219983696938,0.101698681712151
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,241.255722045898,0.487777382135391,110.094997406006,26.2862796783447,14.0091009140015,43.1731,1.0,0.0,1.4431,3.78269457817078,6.55675840377808,-0.358125895261765,69.2272186279297,0.0251940470188856,2.96390652656555,-0.00602218974381685,0.0,2.77500009536743,8.0,-0.00643761642277241,0.0,7.28445720672607,0.0,0.203888431191444,-0.000122557787108235
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,96.625114440918,0.326055943965912,144.08499622345,47.5913352966309,15.9987030029297,40.0463,1.0,1.0,1.2133,4.3704047203064,7.55730628967285,-0.382980108261108,131.98210144043,0.351640582084656,0.00214368989691138,-0.154692515730858,10.0,0.58899998664856,2.21453287197232,-0.0545608550310135,7.06555128097534,6.07311105728149,3.0,0.0111883394420147,0.0967643857002258
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,30.9599056243896,0.398723244667053,161.546996116638,66.7619247436523,34.9688529968262,46.9698,2.0,1.0,2.8662,4.77161550521851,7.75237989425659,-0.374627113342285,175.128479003906,0.173288702964783,2.62828946113586,-0.121180921792984,9.0,1.21899998188019,2.21453287197232,0.0598193369805813,5.55315780639648,6.837721824646,3.0,0.0232419706881046,-0.042984988540411
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,197.207977294922,0.134284555912018,108.098997116089,23.0393486022949,12.1500968933105,40.653,0.0,0.0,2.6118,4.9505467414856,7.49358177185059,-0.201537132263184,68.8096466064453,0.00474509876221418,7.52185487747192,-0.000931941729504615,6.0,3.25799989700317,1.70414201183432,-0.00120459171012044,5.85380077362061,6.23205089569092,3.0,0.0299555603414774,-0.00050750479567796
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,197.251541137695,0.385390371084213,116.074996948242,48.9499626159668,15.9959182739258,35.994,2.0,1.0,1.3716,7.34080743789673,9.048828125,-0.312032699584961,114.719863891602,0.272491365671158,1.1972736120224,-0.18455383181572,5.0,1.61099994182587,5.87755102040816,0.077339380979538,2.37841415405273,5.88541078567505,0.0,0.0572322569787502,-0.0248608682304621
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,290.196380615234,0.377485722303391,128.085996627808,37.9661521911621,16.0060253143311,40.775,2.0,0.0,2.1298,11.8682384490967,13.1674776077271,-0.339882403612137,83.1636123657227,0.270854264497757,1.36960208415985,-0.165358111262321,3.0,2.72900009155273,9.14285714285714,0.0505840219557285,1.34123075008392,6.8520302772522,0.0,0.0320355407893658,-0.0157026406377554
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,-112.170883178711,0.203294321894646,164.075996398926,85.8980941772461,16.0169982910156,44.086,0.0,0.0,2.5494,4.8455286026001,6.67088174819946,-0.275414317846298,237.172927856445,0.114684239029884,0.00868623983114958,0.00378092029131949,12.0,2.5699999332428,2.77777777777778,-0.0181348770856857,5.65685415267944,5.83682155609131,2.0,1.31214585508133e-06,0.00140373723115772
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,-0.132372319698334,0.464115828275681,195.840997695923,51.9757652282715,78.91943359375,32.205,0.0,0.0,2.1663,2.2651891708374,3.50309109687805,-0.195917189121246,161.240676879883,0.0603084452450275,2.28856372833252,-0.0199051816016436,0.0,2.7739999294281,4.0,0.00153926759958267,0.0,6.04924249649048,0.0,0.123527929186821,-0.0289087221026421
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,101.476181030273,0.470096230506897,114.082997322083,35.2859382629395,15.9949169158936,34.2415,2.0,0.0,1.2842,4.10083770751953,6.03066730499268,-0.294051349163055,109.858757019043,0.203130811452866,0.534214794635773,-0.0719456821680069,8.0,-0.24600000679493,2.0,-0.0165916122496128,4.29827976226807,5.16486310958862,1.0,0.0287348572164774,0.0193646661937237
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,182.867965698242,0.838823616504669,64.0429983139038,12.4938106536865,15.9974174499512,18.708,1.0,2.0,1.2796,1.64504504203796,3.14102029800415,-0.376168370246887,45.589900970459,0.147537589073181,0.233965694904327,-0.0772636160254478,3.0,0.757000029087067,0.64,0.0034948168322444,0.0,2.97716236114502,0.0,0.0915016606450081,0.0
+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%2C1-2H3,170.925933837891,0.19098873436451,256.171993255615,182.205154418945,15.9979305267334,76.823,4.0,0.0,3.6004,16.6854972839355,22.3878345489502,-0.312787026166916,262.110382080078,0.543782472610474,0.0384944416582584,-0.37078720331192,12.0,3.22399997711182,7.02551020408163,0.163005366921425,11.8791465759277,12.1850347518921,2.0,0.0430682487785816,-0.0435579419136047
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,52.2173347473145,0.311341047286987,154.103996276855,66.4234924316406,15.9959201812744,42.4965,3.0,0.0,1.34488,7.85875272750854,9.5388069152832,-0.315185248851776,169.653518676758,0.375940561294556,1.11957561969757,-0.224324896931648,11.0,0.310999989509583,2.77777777777778,0.0857033133506775,8.04132747650146,6.57311105728149,2.0,0.0088572045788169,-0.035259522497654
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,176.732070922852,0.167289659380913,218.099994659424,83.1813430786133,15.9999313354492,52.905,7.0,0.0,1.7579,6.81440734863281,11.1237840652466,-0.303302735090256,164.486129760742,0.890281796455383,3.3441436290741,-0.734475255012512,10.0,1.37399995326996,5.77777777777778,0.798027396202087,2.83482241630554,9.51802349090576,0.0,0.0970145612955093,-1.23931050300598
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,-82.1942749023438,0.278384417295456,174.075994491577,71.5280151367188,19.0020351409912,35.8144,1.0,0.0,2.4267,3.5031566619873,6.14724206924438,-0.302008122205734,210.775405883789,0.34550267457962,1.03836095333099,-0.187499850988388,7.0,1.32000005245209,2.49307479224377,0.0828855559229851,5.85380077362061,5.82125902175903,3.0,0.0228554345667362,-0.0453797727823257
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,-75.4628372192383,0.352715224027634,184.988995552063,106.854675292969,34.9701538085938,45.9195,2.0,0.0,2.8768,4.0478982925415,6.33299589157104,-0.344655632972717,250.777877807617,0.152803882956505,3.47300505638123,-0.0610834360122681,9.0,1.90900003910065,2.21453287197232,0.0195788647979498,6.83080291748047,6.94705104827881,3.0,0.0520888902246952,-0.0640997514128685
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,176.460906982422,0.741925239562988,50.0399990081787,7.69327449798584,14.0090980529785,20.1801,1.0,0.0,-0.3617,1.89593899250031,3.31937837600708,-0.36390745639801,31.9951572418213,0.0296333432197571,0.950625002384186,-0.0120881423354149,0.0,0.215000003576279,4.0,-0.00252103852108121,0.0,2.99156379699707,0.0,0.166717976331711,-0.000207490578759462
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,23.2268009185791,0.560090601444244,135.52899646759,45.8434906005859,34.9693794250488,37.8538,0.0,0.0,2.354,3.58141374588013,5.96849679946899,-0.360410183668137,145.703903198242,0.0804126188158989,2.74034905433655,-0.0270430836826563,7.0,1.49300003051758,1.70414201183432,-0.00135584606323391,5.85380077362061,5.81315803527832,3.0,0.0164494551718235,0.00203238637186587
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,-9.8908462524414,0.360040187835693,148.076996803284,64.8594360351562,16.0169315338135,41.3412,1.0,0.0,1.4058,3.97883200645447,6.57262706756592,-0.383152961730957,182.572219848633,0.141830280423164,1.57954621315002,0.00111918337643147,11.0,1.54799997806549,2.21453287197232,-0.0298900306224823,5.85380077362061,5.52032470703125,3.0,0.0202810689806938,-0.0702929496765137
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,141.188034057617,0.545916140079498,54.0279989242554,11.9419021606445,15.9979419708252,16.9749,2.0,0.0,-1.7794,1.7149076461792,2.97062230110168,-0.419866919517517,49.6549186706543,0.127010121941566,1.40896904468536,-0.0337489172816277,0.0,-1.27499997615814,4.0,-0.0580213516950607,0.0,2.43877744674683,0.0,0.162393718957901,0.0282652117311954
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,194.989944458008,0.453823357820511,148.119996070862,42.8417854309082,15.9949178695679,51.0608,1.0,0.0,2.3901,7.70603322982788,10.0124683380127,-0.389826655387878,105.515960693359,0.0722743794322014,2.75427222251892,-0.0152219869196415,6.0,2.61899995803833,4.59183673469388,-0.0169625096023083,4.44554471969604,7.74817848205566,1.0,0.063328318297863,-0.00777191715314984
+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%2C1-2H3,266.030456542969,0.216476455330849,208.127994537354,93.7702407836914,15.9979267120361,60.874,4.0,2.0,2.2292,25.1021995544434,26.5375347137451,-0.313240438699722,160.005935668945,0.547123789787292,0.910116016864777,-0.360617637634277,8.0,2.92600011825562,11.3244444444444,0.186753869056702,5.05460739135742,10.0303344726562,0.0,0.0147334123030305,-0.0341979824006557
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,352.295959472656,0.186916083097458,239.10199546814,60.336597442627,30.973762512207,70.1865,4.0,0.0,4.5446,11.0140581130981,15.5475292205811,-0.284379482269287,106.670265197754,0.550389409065247,2.68304395675659,-0.579319775104523,5.0,3.35999989509583,9.679012345679,0.583196222782135,0.0,11.6681098937988,0.0,0.0666649714112282,-0.310027956962585
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,228.286026000977,0.467953950166702,136.108996391296,36.6289939880371,15.9949169158936,46.845,0.0,0.0,2.8655,10.6684427261353,12.2850580215454,-0.345452636480331,89.8014144897461,0.142325967550278,0.0837523564696312,-0.0705810636281967,7.0,2.61700010299683,3.78698224852071,-0.0114163802936673,3.94154000282288,6.91631984710693,1.0,0.0204511098563671,0.00818302296102047
+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%29,25.3687362670898,0.294774770736694,223.017994880676,109.7783203125,34.970157623291,59.8728,3.0,0.0,3.1005,8.89293193817139,11.2138376235962,-0.33541065454483,228.02799987793,0.263285994529724,3.32734084129333,-0.211180791258812,10.0,2.31599998474121,3.59183673469388,0.164931923151016,6.4474196434021,9.34147834777832,3.0,0.0688333660364151,-0.107838593423367
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,197.45964050293,0.522183895111084,110.094997406006,35.1302337646484,14.0142488479614,38.352,1.0,0.0,1.9524,6.32292079925537,8.03280735015869,-0.324065566062927,92.0635528564453,0.0781053677201271,0.0536385588347912,-0.0343853570520878,6.0,0.785000026226044,2.0,-0.00732326786965132,5.18735837936401,5.88637113571167,2.0,0.0613642819225788,0.000308536895317957
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,73.8790664672852,0.421117931604385,118.949996948242,47.5437927246094,34.9701538085938,30.674,0.0,0.0,2.2442,2.39435410499573,4.03249406814575,-0.218639343976974,136.813934326172,0.0883312448859215,0.875721633434296,-0.0346587747335434,0.0,2.45600008964539,5.33333333333333,-0.00149221054743975,0.0,5.09621381759644,0.0,0.198451146483421,0.00894169975072145
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,264.099945068359,0.662963390350342,112.086997032166,15.9297466278076,15.9974184036255,38.477,1.0,0.0,2.354,3.51921033859253,6.34766054153442,-0.390878975391388,44.9892997741699,0.154891967773438,2.38795208930969,-0.0497996956110001,0.0,2.27999997138977,1.70414201183432,-0.0458194985985756,0.0,6.82246208190918,0.0,0.185247108340263,0.0146049540489912
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,156.888656616211,0.471571564674377,64.0469989776611,35.7833442687988,14.00927734375,24.3952,2.0,0.0,-2.1397,2.78389286994934,4.16872453689575,-0.363753885030746,100.169548034668,0.061121940612793,3.11381316184998,-0.0200450010597706,0.0,-0.984000027179718,4.0,0.00138093659188598,0.0,3.27602076530457,0.0,0.141875013709068,-0.029267393052578
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,-98.6071701049805,0.38908514380455,180.074995994568,84.2495727539062,15.998927116394,45.7508,0.0,0.0,2.255,4.877685546875,6.94213581085205,-0.383063018321991,231.370193481445,0.184786841273308,0.306362241506577,0.0112488958984613,13.0,2.46499991416931,2.72108843537415,-0.0279140081256628,5.85380077362061,6.20668458938599,3.0,0.00174660759512335,-0.0653604194521904
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,115.972961425781,0.314166814088821,144.08499622345,52.3971672058105,15.9987030029297,40.0463,1.0,1.0,1.2133,4.86746644973755,7.37038087844849,-0.381922960281372,135.442733764648,0.355402946472168,0.00214368989691138,-0.1446892619133,10.0,1.01800000667572,1.97530864197531,-0.0412480942904949,6.23320865631104,6.07311105728149,3.0,0.0276177823543549,0.0059525347314775
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,301.963531494141,0.330121904611588,158.138996124268,49.2095489501953,14.0499601364136,57.457,1.0,0.0,4.43088,5.55314302444458,10.3536825180054,-0.436739772558212,98.5885467529297,0.09846381098032,6.10682964324951,-0.0162158533930779,1.0,5.40500020980835,12.0,-0.0282709784805775,0.0,9.01828098297119,0.0,0.0841622054576874,-0.00442190608009696
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-6.0390739440918,0.254671931266785,118.070997238159,55.3973007202148,15.9959182739258,35.264,0.0,0.0,2.118,3.35602617263794,5.26888179779053,-0.132697328925133,167.945724487305,0.0571355521678925,0.00217155995778739,0.000768145197071135,9.0,2.89400005340576,2.0,-0.0163359250873327,3.04182171821594,4.65046167373657,1.0,1.00120615798005e-07,-0.0120759401470423
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,104.630195617676,0.527730345726013,100.0759973526,57.9776496887207,15.9949159622192,34.2948,1.0,0.0,1.0266,2.71967220306396,5.42808151245117,-0.377137184143066,146.101104736328,0.0841188654303551,1.06523036956787,-0.0306092798709869,2.0,1.05999994277954,2.22222222222222,-0.0112728346139193,0.5,5.6019139289856,0.0,0.178279161453247,-8.96886267582886e-05
+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,,,224.199996948242,,31.9720726013184,61.9617,4.0,0.0,1.7742,,,-0.347178131341934,,0.345757186412811,,-0.207821100950241,8.0,2.61400008201599,2.48828125,0.177105411887169,4.22385740280151,10.2650566101074,0.0,,-0.282187759876251
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,94.2868194580078,0.398590117692947,146.127996444702,87.3201675415039,14.0030794143677,49.673,1.0,0.0,2.7486,6.53063774108887,8.81284809112549,-0.264014035463333,186.70361328125,0.0791390165686607,0.534068644046783,-0.0437047258019447,12.0,1.79499995708466,2.25,0.000798790482804179,9.02609539031982,6.64336585998535,2.0,2.55329979381713e-07,0.00336011056788266
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,301.194580078125,0.502277791500092,98.0839977264404,12.3493804931641,14.0090999603271,38.6481,1.0,0.0,1.1987,8.29980182647705,9.76993083953857,-0.363883316516876,33.5341453552246,0.0296331718564034,4.52412891387939,-0.0120891109108925,0.0,2.4909999370575,7.2,-0.00252518872730434,0.0,5.81999111175537,0.0,0.061009593307972,-0.000196016044355929
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,-13.9414396286011,0.476484477519989,106.938997268677,51.5951538085938,34.9701538085938,25.713,0.0,2.0,1.9777,2.37828516960144,3.40787982940674,-0.1925930082798,164.139419555664,0.0772592276334763,2.30493116378784,-0.0332078598439693,2.0,2.09899997711182,4.0,0.0113530382514,0.0,4.12959432601929,0.0,0.0819931551814079,-0.0365978591144085
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,147.863128662109,0.332659155130386,156.095995903015,52.5064163208008,15.9969215393066,44.6633,1.0,0.0,1.6034,7.23887252807617,9.4483003616333,-0.359957218170166,129.22590637207,0.334244310855865,0.0116208400577307,-0.120324537158012,10.0,1.19900000095367,2.49307479224377,-0.0198374856263399,6.83080291748047,6.99576091766357,3.0,0.0455485992133617,-0.0936195105314255
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,9.10396766662598,0.311620384454727,223.988995552063,69.5564193725586,78.9183349609375,47.7463,1.0,1.0,1.9758,4.56174755096436,7.74075746536255,-0.380768597126007,184.227066040039,0.373808860778809,0.165160953998566,-0.150770723819733,10.0,1.34200000762939,2.25,-0.0715376883745193,6.60385465621948,7.95972204208374,4.0,0.0109450221061707,0.092466413974762
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,82.8752212524414,0.269535571336746,204.139994621277,95.0146102905273,15.9969244003296,59.5073,1.0,0.0,2.6114,11.3785829544067,13.843789100647,-0.359632253646851,198.22541809082,0.308171808719635,2.28070402145386,-0.16556915640831,16.0,2.125,3.49519890260631,0.0665507242083549,11.4499855041504,8.45986270904541,3.0,0.0162337571382523,-0.130318507552147
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,109.826072692871,0.604933142662048,112.086997032166,57.5844535827637,15.9949169158936,36.214,0.0,0.0,2.4328,4.07902717590332,6.04981565475464,-0.34482878446579,144.433227539062,0.145050957798958,0.764050781726837,-0.0684775412082672,7.0,1.067999958992,0.996539792387543,-0.00928083527833223,6.6689920425415,5.13186311721802,2.0,0.0307674221694469,0.00477154599502683
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,139.616760253906,0.507396936416626,98.0839977264404,33.6402740478516,14.003077507019,35.5914,1.0,0.0,1.5772,4.74404191970825,6.45848846435547,-0.302466452121735,99.4030685424805,0.0168173983693123,0.426539599895477,-0.00572856608778238,7.0,0.926999986171722,1.8,-0.0038037549238652,5.65685415267944,4.88675117492676,2.0,0.0155041143298149,-0.000120649856398813
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,63.7938270568848,0.262844502925873,160.083995819092,58.3711929321289,15.999285697937,41.1111,2.0,0.0,0.8844,6.94942760467529,9.10290145874023,-0.385130971670151,155.632278442383,0.398556590080261,0.00861184019595385,-0.212508544325829,11.0,0.936999976634979,2.49307479224377,0.112766079604626,6.83080291748047,6.44297456741333,3.0,0.0363649465143681,-0.184617355465889
+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%29,253.286422729492,0.262967467308044,190.136995315552,55.1927490234375,15.995922088623,61.7578,2.0,0.0,2.9067,8.76408863067627,11.7474012374878,-0.325482547283173,114.459159851074,0.280054688453674,6.51474571228027,-0.258700877428055,10.0,3.13299989700317,4.16528925619835,0.197142720222473,6.29469060897827,9.61207675933838,2.0,0.121299624443054,-0.0864437744021416
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,94.9569549560547,0.384555906057358,126.093997001648,44.1603698730469,15.9949169158936,40.8589,2.0,0.0,1.4714,5.47159719467163,7.57211971282959,-0.302652716636658,126.739120483398,0.138882786035538,0.0589518398046494,-0.0349896587431431,9.0,0.119000002741814,2.28571428571429,-0.027365155518055,6.4474196434021,5.79499959945679,2.0,0.0209700837731361,0.00495337741449475
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,171.863372802734,0.284440249204636,154.103996276855,48.298770904541,15.9959201812744,46.8109,3.0,0.0,1.4455,9.75428295135498,11.7008352279663,-0.31220817565918,118.265197753906,0.287610024213791,0.0743652880191803,-0.189837872982025,10.0,0.601000010967255,3.11418685121107,0.0801753774285316,7.73231601715088,6.91035461425781,2.0,0.0202746018767357,-0.0148130692541599
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,-81.3017349243164,0.389370679855347,181.533995628357,116.855857849121,34.9688529968262,45.6615,1.0,1.0,2.5839,4.2024359703064,6.63510513305664,-0.302118569612503,262.897186279297,0.223125174641609,0.255328088998795,-0.0529836043715477,11.0,2.4300000667572,2.49307479224377,0.0025620695669204,7.48569059371948,6.61525297164917,3.0,2.55532177106943e-06,-0.0273873843252659
+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,,,116.074996948242,,22.9897708892822,31.459,2.0,0.0,0.0501,,,-0.247221350669861,,0.264795362949371,,-0.138900905847549,9.0,2.18499994277954,2.0,0.0180205646902323,4.74510288238525,4.29499959945679,1.0,,-0.010925030335784
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,221.107421875,0.679154396057129,62.0509986877441,20.455114364624,14.0090980529785,24.7751,1.0,0.0,0.0268000000000002,2.09046936035156,3.95554256439209,-0.361151725053787,59.9754257202148,0.0270461514592171,0.971604466438293,-0.00855119153857231,0.0,0.675000011920929,4.0,-0.00479202764108777,1.0,3.86180734634399,0.0,0.199881240725517,-0.000179856477188878
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,7.80312728881836,0.39520263671875,146.080996513367,70.1829986572266,16.0169315338135,40.6515,1.0,1.0,1.9305,3.3399875164032,6.02384948730469,-0.302103966474533,185.386627197266,0.198114588856697,0.0571210011839867,-0.0441579595208168,11.0,2.54500007629395,2.21453287197232,0.00398724107071757,5.67623996734619,5.55870962142944,2.0,0.0163397714495659,-0.0457524955272675
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,-29.0571804046631,0.273102194070816,154.982995986938,61.0746459960938,34.9701538085938,41.199,0.0,0.0,3.3018,3.80923247337341,5.80135536193848,-0.172599121928215,182.164535522461,0.0567921362817287,6.69360399246216,-0.0130182961001992,6.0,2.36199998855591,1.70414201183432,-0.0301889162510633,5.85380077362061,6.49983787536621,3.0,0.0180392805486917,0.0164602305740118
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,-89.1907501220703,0.38729339838028,218.445994377136,107.690521240234,34.9710578918457,51.4765,1.0,0.0,3.8494,4.84216737747192,7.10042238235474,-0.293962955474854,255.412353515625,0.213363349437714,4.2435998916626,-0.0360704883933067,8.0,2.34200000762939,2.04081632653061,-0.0591859854757786,5.08567523956299,8.46462917327881,4.0,0.0574624985456467,-0.0200085733085871
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,346.998626708984,0.436604499816895,136.108996391296,30.4244594573975,16.0059261322021,48.674,1.0,0.0,3.326,13.6404571533203,15.1617431640625,-0.38516291975975,64.0407028198242,0.121041655540466,3.59405755996704,-0.0234891343861818,1.0,3.85199999809265,10.0,-0.0351925380527973,2.07099652290344,7.85799598693848,0.0,0.0415826551616192,-0.00172985868994147
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,20.0206832885742,0.304292470216751,130.081996917725,66.7003936767578,15.9982604980469,37.5643,2.0,0.0,1.2756,3.66194248199463,6.03060579299927,-0.385485857725143,177.68376159668,0.157259330153465,0.317081600427628,-0.0620666518807411,10.0,1.31400001049042,1.99111111111111,0.0165683850646019,5.55315780639648,5.20382833480835,2.0,0.087953120470047,-0.0794019550085068
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,-41.8556594848633,0.662332355976105,52.0319986343384,53.0971946716309,15.9979419708252,15.9188,1.0,0.0,-0.3881,2.37296271324158,3.18349146842957,-0.406800657510757,173.736968994141,0.110649704933167,0.0999824404716492,-0.0633222535252571,2.0,-0.231000006198883,4.0,0.00563787436112761,0.0,2.23167061805725,0.0,0.0683125704526901,0.00235952413640916
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,92.992446899414,0.307228475809097,156.095995903015,58.4855194091797,15.998703956604,44.0633,2.0,0.0,1.5689,7.87371730804443,9.84845161437988,-0.385328590869904,149.330078125,0.332711815834045,0.821379661560059,-0.188510850071907,10.0,1.65199995040894,2.77777777777778,0.0865993350744247,6.5518536567688,6.78021812438965,2.0,0.0160925760865211,-0.145152628421783
+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%2Fs1,410.049652099609,0.293146342039108,256.218993186951,47.3417472839355,15.9949197769165,91.1478,1.0,1.0,5.5024,8.25395679473877,13.6337881088257,-0.385532915592194,82.3650360107422,0.0759923309087753,6.27151870727539,-0.0219053737819195,2.0,7.24399995803833,3.34710743801653,-0.0146848103031516,9.32338905334473,14.5432252883911,0.0,0.1683239787817,0.00042645403300412
+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,,,122.105997085571,,126.904472351074,46.008,0.0,0.0,1.8833,,,-0.344098448753357,,0.114621914923191,,-0.0831901207566261,7.0,3.46499991416931,2.28571428571429,0.0192621946334839,3.04182171821594,9.43906593322754,1.0,,0.00600936589762568
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,263.164398193359,0.349363148212433,114.08699798584,13.7250537872314,14.0050830841064,36.3506,3.0,0.0,-1.1714,3.03352856636047,5.78156518936157,-0.328877925872803,39.9964027404785,0.19924034178257,1.18265628814697,-0.104994580149651,0.0,-1.30900001525879,2.3801652892562,-0.105872131884098,0.0,5.76720476150513,0.0,0.200376287102699,0.154904410243034
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,-345.631042480469,0.183313235640526,260.761993408203,124.363464355469,34.9739570617676,49.17,0.0,0.0,4.7574,3.37241816520691,5.24443912506104,-0.143226534128189,350.31689453125,0.195325762033463,13.2059564590454,-0.0433839522302151,4.0,4.4520001411438,3.11111111111111,-0.0667404532432556,0.0,8.80336093902588,0.0,0.155406355857849,-0.00285590719431639
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,129.19450378418,0.3036068379879,164.118995666504,82.9755401611328,15.9959201812744,51.052,2.0,0.0,2.3059,9.77006149291992,12.1901369094849,-0.30733922123909,173.931762695312,0.273807913064957,5.20843696594238,-0.19857931137085,6.0,1.80599999427795,4.1522491349481,0.113355398178101,5.66530609130859,7.61746168136597,1.0,0.0904033333063126,-0.0566760562360287
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,47.5237731933594,0.697343468666077,75.4739980697632,25.4220485687256,34.9693794250488,17.8058,1.0,0.0,0.2175,1.26154816150665,2.496985912323,-0.39399915933609,101.486518859863,0.144259199500084,0.0943718403577805,-0.0369667001068592,0.0,0.266000002622604,4.0,-0.0696160346269608,0.0,2.99532055854797,0.0,0.169725298881531,0.034453134983778
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,76.5774993896484,0.16666667163372,72.0659980773926,28.8726940155029,12.1500539779663,26.442,0.0,0.0,1.6866,2.02867126464844,4.05732011795044,-0.211758151650429,102.522605895996,0.0,1.96953153610229,0.0,6.0,2.08200001716614,1.33333333333333,0.0,0.0,3.46410155296326,0.0,6.43662290134017e-10,0.0
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-188.477172851562,0.518916308879852,327.776995658875,109.333671569824,78.9204025268555,51.2068,0.0,0.0,3.6797,3.17953610420227,5.57642984390259,-0.356754779815674,285.62939453125,0.114106245338917,4.83296251296997,-0.0149421878159046,7.0,2.99399995803833,1.75,-0.0450074598193169,5.11154460906982,9.4937973022461,4.0,4.98444396868081e-10,-0.0095881773158908
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,94.7380142211914,0.33417209982872,172.141995429993,78.0882034301758,15.9949178695679,56.3165,1.0,0.0,2.9176,7.86383056640625,10.3943214416504,-0.2876997590065,175.325698852539,0.12397638708353,4.6302433013916,-0.0403015948832035,14.0,2.26600003242493,2.75,-0.018432579934597,11.7705345153809,7.68175077438354,2.0,0.0984871536493301,-0.00318840402178466
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,259.942932128906,0.375631362199783,128.085996627808,48.5693855285645,15.9959182739258,40.775,2.0,0.0,2.1298,10.9048271179199,12.6063795089722,-0.31593582034111,103.856910705566,0.268475741147995,0.266565680503845,-0.166817396879196,3.0,2.62400007247925,7.0,0.0585951693356037,2.30526971817017,6.8520302772522,0.0,0.0539740882813931,-0.0217748712748289
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,229.959121704102,0.32842031121254,128.154998779297,31.5220108032227,31.9720706939697,47.097,0.0,0.0,3.3166,4.59343147277832,7.44055223464966,-0.149546504020691,80.5901947021484,0.0244091507047415,7.0639009475708,-0.00873476453125477,0.0,3.41100001335144,8.0,-0.00707833096385002,0.0,8.22474479675293,0.0,0.17827020585537,0.00255358102731407
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,191.934280395508,0.199860855937004,198.112995147705,66.9540863037109,15.9992895126343,53.5334,5.0,0.0,0.842,11.6667966842651,13.9511137008667,-0.34601041674614,141.171035766602,0.57926207780838,0.0262764096260071,-0.393903344869614,13.0,0.460999995470047,3.2256,0.214499562978745,8.09800910949707,8.4423942565918,3.0,0.0197766050696373,-0.129430592060089
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,170.637252807617,0.406344592571259,104.063997268677,28.1931972503662,15.9982585906982,29.8355,2.0,0.0,0.3166,6.44729042053223,7.70158386230469,-0.35136878490448,83.5009613037109,0.191857397556305,1.03571331501007,-0.0930832847952843,3.0,1.87999999523163,7.2,0.00166334968525916,1.80720400810242,5.18388891220093,0.0,0.0704597383737564,-0.00427390495315194
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,209.942092895508,0.643463611602783,88.0649976730347,13.6586685180664,15.9949159622192,31.2058,1.0,0.0,1.5574,2.96496176719666,5.1540675163269,-0.389563649892807,45.412712097168,0.070335641503334,0.606996834278107,-0.0165177080780268,0.0,1.51699995994568,2.66666666666667,-0.0177779365330935,0.0,5.36142730712891,0.0,0.179350942373276,-0.000879490573424846
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,267.500030517578,0.607556700706482,88.0649976730347,26.8669261932373,15.9979429244995,31.2278,1.0,0.0,1.559,6.77042150497437,7.94303369522095,-0.421716451644897,66.9372863769531,0.0834003686904907,2.40064024925232,-0.0336307436227798,0.0,1.9889999628067,6.0,-0.00744553282856941,0.0,4.98274755477905,0.0,0.05625881254673,-0.000603174732532352
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,167.667434692383,0.507239401340485,80.0419979095459,25.1053237915039,16.0060234069824,22.307,2.0,0.0,0.5694,4.4611930847168,5.62419986724854,-0.339879035949707,77.7062377929688,0.27106586098671,0.0737122520804405,-0.165058046579361,3.0,0.663999974727631,5.33333333333333,0.0493601150810719,0.5,4.02360343933105,0.0,0.0601187683641911,-0.0141551475971937
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,143.909881591797,0.718521237373352,76.0539979934692,17.8774108886719,16.0059242248535,25.519,1.0,0.0,1.2314,2.07091641426086,4.16307163238525,-0.384554028511047,65.1812362670898,0.120105996727943,0.23078416287899,-0.0240783374756575,1.0,0.731000006198883,3.0,-0.0323649272322655,0.0,4.48559856414795,0.0,0.190679043531418,-0.00360973225906491
+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,,,148.123996734619,,31.9728298187256,47.5849,6.0,0.0,2.0004,,,-0.302646368741989,,0.426204115152359,1.33888041973114,-0.297101676464081,6.0,-0.279000014066696,1.8595041322314,0.0765573084354401,6.88320255279541,9.9805326461792,1.0,,-0.0230585914105177
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,4.72979879379272,0.320595443248749,174.090995788574,81.2725830078125,16.0169982910156,46.6035,2.0,0.0,1.9046,5.7219352722168,8.00532150268555,-0.318528324365616,200.405471801758,0.337454110383987,0.00125315994955599,-0.197711333632469,12.0,2.2409999370575,3.0,0.0887116268277168,7.06555128097534,6.88960790634155,2.0,0.104942262172699,-0.031949657946825
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,264.052276611328,0.525565028190613,112.086997032166,30.7385749816895,15.9979429244995,40.3918,1.0,0.0,2.1951,5.87760972976685,8.54881191253662,-0.421305805444717,74.4398193359375,0.0831926763057709,1.58911240100861,-0.0340108722448349,0.0,2.85500001907349,4.5,-0.00637883879244328,3.49413561820984,6.56009769439697,0.0,0.07172791659832,-0.00116552773397416
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,364.156646728516,0.377928704023361,160.130995750427,49.991813659668,16.0059261322021,57.908,1.0,0.0,4.1062,19.5585842132568,21.0737552642822,-0.385164618492126,91.3999633789062,0.121041655540466,6.10979509353638,-0.0234891343861818,1.0,4.98999977111816,12.0,-0.0351925380527973,2.17015647888184,9.27220916748047,0.0,0.0298453364521265,-0.00172985868994147
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,198.591293334961,0.444610953330994,148.119996070862,35.761547088623,15.9949178695679,51.4238,0.0,0.0,3.0798,4.96545600891113,8.18812561035156,-0.360430359840393,92.990463256836,0.0558780655264854,3.48120975494385,-0.0179907437413931,7.0,3.28699994087219,2.49307479224377,-0.0117741152644157,6.01988220214844,7.96372127532959,2.0,0.156088009476662,-0.00129565340466797
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,41.4034080505371,0.278834581375122,143.551996231079,65.6268005371094,34.9693794250488,46.09,0.0,1.0,3.0684,5.60756826400757,7.92162132263184,-0.210814878344536,171.089340209961,0.0492447651922703,6.12859535217285,-0.0244551934301853,8.0,2.72199988365173,2.28571428571429,-0.000940461060963571,7.41257619857788,6.43485832214355,2.0,0.0299050901085138,0.000692020868882537
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-149.993789672852,0.477038651704788,367.890995979309,119.93212890625,126.90552520752,58.2558,1.0,0.0,2.47308,3.97970604896545,6.31214570999146,-0.358296006917953,285.232574462891,0.161750257015228,1.54853141307831,-0.0373349040746689,9.0,2.42199993133545,1.97530864197531,-0.0306542292237282,6.60385465621948,9.6200532913208,4.0,2.68112421153432e-09,0.0178541671484709
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,-41.2573890686035,0.274702072143555,174.075994491577,90.7214050292969,19.0020351409912,35.8144,1.0,0.0,2.4267,4.25874662399292,6.60678768157959,-0.302478641271591,223.544479370117,0.348640501499176,1.03836095333099,-0.179146513342857,7.0,1.32000005245209,2.49307479224377,0.0890256240963936,5.85380077362061,5.82125902175903,3.0,0.0213785860687494,-0.13411046564579
+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%2C1-2H3,36.5536499023438,0.328552484512329,228.11899471283,106.344146728516,16.0008010864258,64.4568,0.0,0.0,3.7685,6.59869480133057,10.3680601119995,-0.410298824310303,221.63330078125,0.182835400104523,18.5795478820801,0.00676719145849347,13.0,4.0939998626709,3.48444444444444,-0.0217955131083727,7.58543252944946,14.8610677719116,4.0,0.0863917246460915,-0.0448708906769753
+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,,,148.123996734619,,34.9688529968262,45.0881,2.0,0.0,0.9952,,,-0.301382839679718,,0.149913445115089,0.413191825151443,-0.0812104940414429,6.0,3.64199995994568,2.49307479224377,-0.00811877008527517,7.00166988372803,8.18002986907959,1.0,,0.0126525918021798
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,155.353485107422,0.5,52.0359992980957,10.6691837310791,14.0092763900757,19.7782,2.0,0.0,-2.5298,1.61156284809113,3.03217625617981,-0.361754268407822,43.8841209411621,0.0673389583826065,2.18034744262695,-0.0168347395956516,0.0,-1.34200000762939,4.0,-0.0336694791913033,0.0,2.56891417503357,0.0,0.182044491171837,0.0168347395956516
+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,-146.355987548828,0.235388368368149,353.974990844727,195.590866088867,34.9720077514648,88.3816,0.0,0.0,6.0373,7.58375930786133,11.8882808685303,-0.357257932424545,351.44482421875,0.24576410651207,13.5306262969971,-0.0381821095943451,7.0,4.97800016403198,3.34710743801653,-0.145644918084145,11.9187173843384,14.2394018173218,8.0,0.116958893835545,0.0521703064441681
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,19.136323928833,0.486536622047424,160.014999389648,40.0230522155762,78.9185180664062,32.019,0.0,0.0,2.5106,1.94545209407806,3.79201221466064,-0.188665255904198,136.758895874023,0.0575945116579533,1.35536158084869,-0.0193895921111107,0.0,2.30599999427795,0.979591836734694,-0.0199024472385645,2.38110160827637,5.88737630844116,0.0,0.18053874373436,0.0104947844520211
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,17.9778614044189,0.421857237815857,145.547996520996,85.9960556030273,34.9688529968262,40.904,1.0,0.0,2.52008,3.4654712677002,6.09766435623169,-0.422630935907364,202.91389465332,0.125796630978584,4.233717918396,-0.0284726526588202,8.0,1.63699996471405,1.75,-0.0203841160982847,6.4474196434021,6.31315803527832,3.0,0.0160961095243692,-0.0315805450081825
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-116.028602600098,0.384534329175949,130.380996704102,81.8421478271484,34.9710578918457,25.642,0.0,1.0,2.5017,1.67009437084198,2.75971102714539,-0.144798561930656,233.365875244141,0.0976628810167313,3.03735184669495,-0.0319355763494968,2.0,2.64199995994568,4.0,-0.0436616763472557,1.0,4.47903060913086,0.0,3.68428274000188e-11,0.0267658121883869
+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%29,277.180236816406,0.249498307704926,192.132995605469,48.3031311035156,15.995922088623,62.1218,3.0,0.0,1.9836,10.7409057617188,13.7575225830078,-0.32553631067276,100.861839294434,0.361402928829193,1.98584461212158,-0.313795208930969,11.0,1.86500000953674,3.8109640831758,0.216979131102562,6.4474196434021,9.4819402694702,3.0,0.0785718932747841,-0.09962410479784
+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%2C1-2H3,82.7918701171875,0.203916251659393,339.502995491028,144.434844970703,34.971061706543,77.658,3.0,0.0,5.3687,5.14047956466675,11.4761447906494,-0.309416651725769,248.830932617188,0.571382164955139,13.7522306442261,-0.443670034408569,11.0,4.17500019073486,4.56599286563615,0.329808801412582,3.48040437698364,13.6315879821777,4.0,0.124630577862263,-0.25175353884697
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,107.585655212402,0.359585016965866,138.104996681213,59.364185333252,15.9949178695679,45.4759,2.0,0.0,1.8615,6.73094415664673,8.82435703277588,-0.302669763565063,147.475341796875,0.137390077114105,0.0277555603533983,-0.0364430397748947,9.0,0.372000008821487,2.5,-0.0264582820236683,8.42163562774658,6.50210618972778,2.0,0.0641861781477928,0.00258159916847944
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,182.513214111328,0.731956720352173,64.0429983139038,22.9653606414795,15.9979419708252,21.9238,1.0,0.0,0.6347,1.83884334564209,3.85386657714844,-0.421345174312592,70.8389511108398,0.0831938609480858,0.0154256401583552,-0.0340047217905521,0.0,0.578999996185303,4.0,-0.00635155150666833,1.0,3.73167061805725,0.0,0.164904460310936,-0.00124065729323775
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,228.046768188477,0.287921130657196,160.22200012207,62.9058456420898,31.973072052002,55.232,0.0,0.0,3.2728,11.5020017623901,13.2226324081421,-0.166103914380074,129.276412963867,0.0553007423877716,0.568817615509033,-0.0291747413575649,0.0,3.71399998664856,9.14285714285714,-0.0144477123394608,0.0,8.69213008880615,0.0,0.0426643118262291,0.0287320986390114
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,108.368156433105,0.643164932727814,74.0619983673096,33.5376968383789,14.0030765533447,24.237,1.0,0.0,1.0816,2.14247751235962,3.777024269104,-0.264029264450073,105.206214904785,0.0791397169232368,0.079185962677002,-0.0437007546424866,6.0,-0.0410000011324883,1.33333333333333,0.000813454913441092,0.0,3.33396482467651,0.0,3.66515734429029e-10,0.00331744039431214
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,244.532669067383,0.59903472661972,74.0619983673096,20.2337913513184,14.0090990066528,29.4141,1.0,0.0,0.4185,4.53242158889771,6.00088024139404,-0.363880604505539,56.5705261230469,0.0296331718564034,2.40560102462769,-0.0120891109108925,0.0,1.35300004482269,5.33333333333333,-0.00252518872730434,0.0,4.40577745437622,0.0,0.0984782353043556,-0.000196016000700183
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-85.3328552246094,0.336679548025131,142.391996383667,50.9726676940918,34.9710578918457,31.081,0.0,0.0,2.0714,1.79455101490021,3.443439245224,-0.213589757680893,182.396682739258,0.149364098906517,4.8651123046875,-0.0248940158635378,0.0,2.37899994850159,3.0,-0.0746820494532585,2.0,5.39324426651001,0.0,0.208796977996826,-3.46944695195361e-18
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,177.94270324707,0.49431374669075,124.097996711731,47.6949081420898,15.9949169158936,42.1018,0.0,0.0,2.3447,6.92669820785522,8.73444652557373,-0.360424399375916,116.220359802246,0.0561559088528156,0.221276164054871,-0.0182655863463879,7.0,2.37100005149841,2.6508875739645,-0.011628333479166,7.00378656387329,6.17082834243774,2.0,0.0519233606755733,-0.000778950634412467
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,-37.1114768981934,0.259337365627289,269.99399471283,105.441566467285,78.9183349609375,56.5683,1.0,1.0,2.4072,4.62953615188599,8.242431640625,-0.381172746419907,239.075302124023,0.44661208987236,0.0189612898975611,-0.121785074472427,13.0,1.36099994182587,2.57142857142857,-0.0694768130779266,5.08567523956299,9.14608192443848,5.0,0.0344762094318867,0.0156904235482216
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-110.467483520508,0.396290302276611,184.988995552063,94.8834915161133,34.9701538085938,42.8418,1.0,0.0,2.57068,3.90563297271729,6.05528688430786,-0.356726050376892,247.171966552734,0.219699308276176,2.00732231140137,-0.0362809859216213,9.0,1.52999997138977,1.97530864197531,-0.0604977905750275,6.60385465621948,6.81691455841064,4.0,1.03840192000604e-09,0.0258598495274782
+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%29,57.3576278686523,0.359549582004547,209.010994911194,114.026565551758,34.9701538085938,56.4768,2.0,0.0,3.9914,8.29017543792725,10.34983253479,-0.348026484251022,224.865325927734,0.186987280845642,2.88490223884583,-0.0831747055053711,9.0,2.10400009155273,3.32409972299169,-0.00109663745388389,7.57937431335449,8.60137176513672,3.0,0.0458736903965473,-0.022501839324832
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,290.165771484375,0.561690390110016,100.0759973526,13.0421209335327,15.9979429244995,35.8448,1.0,0.0,1.9491,8.32558250427246,9.67747688293457,-0.421717911958694,36.0095634460449,0.0834003686904907,3.37603878974915,-0.0336307436227798,0.0,2.55800008773804,7.2,-0.00744553282856941,0.0,5.68985414505005,0.0,0.0533597990870476,-0.000603174732532352
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,150.123138427734,0.342278242111206,164.118995666504,137.52685546875,16.0060253143311,48.86,2.0,1.0,2.0119,8.12745666503906,14.9866533279419,-0.367689698934555,227.369171142578,0.247973918914795,1.66952240467072,-0.0791632160544395,12.0,0.672999978065491,1.64609053497942,-0.00159189652185887,10.5838384628296,7.20324802398682,2.0,0.13773013651371,-0.00467070564627647
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,-75.3723678588867,0.321488827466965,142.971996307373,81.803840637207,34.9701538085938,36.462,0.0,0.0,2.9934,2.436115026474,4.6056113243103,-0.178226217627525,221.961242675781,0.0518310517072678,4.58302450180054,-0.0133705800399184,6.0,1.97000002861023,1.8,-0.00369076454080641,5.11154460906982,5.57718801498413,2.0,6.65981825243023e-10,-0.0207556448876858
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,413.963775634766,0.379638344049454,146.127996444702,33.7740020751953,14.0091018676758,57.1161,1.0,0.0,2.7591,17.9280624389648,19.3941764831543,-0.363888680934906,62.6336364746094,0.0296331718564034,10.7518405914307,-0.0120891109108925,0.0,4.76700019836426,11.1111111111111,-0.00252518872730434,0.0,8.64841842651367,0.0,0.0309808291494846,-0.000196016044355929
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,-38.8912467956543,0.395281612873077,154.526995658875,63.7713050842285,34.9693794250488,36.7975,1.0,1.0,2.2916,3.40777826309204,5.5435585975647,-0.297225445508957,188.552856445312,0.23455548286438,1.6741771697998,-0.0614552386105061,8.0,1.12300002574921,1.75,0.0141267096623778,6.4474196434021,5.72950744628906,3.0,0.00537804467603564,-0.169323801994324
+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,,,208.131995201111,,22.9897708892822,54.7597,5.0,0.0,1.6093,,,-0.347115010023117,,0.482461780309677,,-0.325257003307343,8.0,3.06900000572205,2.48828125,0.316541910171509,4.22385740280151,9.44855976104736,0.0,,-0.429565012454987
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,85.7693557739258,0.38914880156517,160.130995750427,80.8506393432617,15.9949178695679,52.958,0.0,0.0,3.4789,8.18767738342285,10.4039793014526,-0.309928715229034,180.758285522461,0.116519190371037,3.09443283081055,-0.0512294694781303,13.0,2.16300010681152,3.0,-0.018239164724946,8.07939052581787,7.18175077438354,2.0,0.0718862041831017,0.00758837070316076
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,322.474700927734,0.330033451318741,174.13799571991,48.0409469604492,15.9949178695679,60.4914,1.0,0.0,3.2279,18.1284694671631,19.6839828491211,-0.345477998256683,94.0806198120117,0.157955780625343,2.20017886161804,-0.0744699761271477,8.0,3.05200004577637,5.48096885813149,-0.00885760132223368,6.27247476577759,8.83053398132324,2.0,0.0146984504535794,0.00143634167034179
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,-179.199142456055,0.409644156694412,229.876994132996,148.041488647461,34.9720077514648,48.1468,0.0,0.0,4.0058,3.21140336990356,5.61454486846924,-0.356240749359131,320.531097412109,0.187801614403725,5.35968780517578,-0.0110658500343561,7.0,3.04299998283386,1.6,-0.0858092233538628,3.04182171821594,8.06013774871826,5.0,2.98993829694894e-09,-0.0311210956424475
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,173.73713684082,0.253748625516891,148.072996139526,42.3081169128418,15.9979219436646,37.883,4.0,0.0,0.5027,10.2647762298584,11.7214794158936,-0.316491395235062,108.357009887695,0.566212594509125,0.311363995075226,-0.290453940629959,3.0,1.18900001049042,6.4,0.0839902088046074,3.0,6.75431346893311,0.0,0.0469871535897255,-0.320293962955475
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,77.0226211547852,0.361336678266525,140.10099697113,50.628849029541,15.9949178695679,40.0908,2.0,0.0,1.27568,4.64422512054443,7.51774501800537,-0.34372866153717,141.010391235352,0.240013897418976,0.831196904182434,-0.0934025794267654,9.0,0.25,1.97530864197531,-0.00152873003389686,4.52174520492554,6.41899108886719,4.0,0.0219599436968565,-0.0877346470952034
+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%29,130.964141845703,0.212690114974976,208.131995201111,86.5078201293945,15.9987077713013,56.702,5.0,0.0,1.7368,6.30538368225098,9.93048667907715,-0.369982093572617,177.796112060547,0.408514052629471,0.0541492886841297,-0.299252420663834,8.0,3.06900000572205,3.02972651605232,0.287437975406647,4.6288104057312,9.89577293395996,0.0,0.139296501874924,-0.339144915342331
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,261.681976318359,0.333715349435806,138.104996681213,51.9301872253418,15.9949178695679,47.453,2.0,1.0,2.045,5.96905422210693,9.57144069671631,-0.284615844488144,108.490211486816,0.214923158288002,2.99255394935608,-0.170691668987274,3.0,2.31599998474121,6.4,0.102688163518906,0.0,7.675452709198,0.0,0.0803267881274223,-0.0304331202059984
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-181.446090698242,0.333333343267441,118.369997024536,47.0137748718262,34.9710578918457,21.347,0.0,0.0,1.9864,0.80983954668045,2.06958723068237,-0.14991594851017,205.250717163086,0.146240457892418,2.6153359413147,-0.109680347144604,0.0,2.07399988174438,0.0,0.0365601144731045,0.0,3.97903060913086,0.0,0.217414334416389,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,224.675964355469,0.315648287534714,178.125995635986,58.5192451477051,15.9959211349487,57.0553,2.0,1.0,2.0509,7.13352394104004,10.47767162323,-0.359939008951187,123.87149810791,0.274909675121307,0.524320781230927,-0.105018384754658,10.0,2.15799999237061,2.99432892249527,-0.00693767517805099,8.5840425491333,8.52628993988037,3.0,0.0575496666133404,-0.100969031453133
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,68.9741592407227,0.465333878993988,110.094997406006,38.198314666748,14.0499572753906,35.894,1.0,0.0,1.86668,3.4072277545929,5.8765287399292,-0.423144727945328,122.027770996094,0.0959816724061966,2.85238313674927,-0.0282039176672697,8.0,1.48199999332428,1.70414201183432,-0.0172173585742712,5.67623996734619,5.25661468505859,2.0,0.0166981816291809,0.00482364930212498
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,188.838577270508,0.230910569429398,136.200000762939,27.8000392913818,31.973072052002,45.454,0.0,0.0,3.1846,5.59643411636353,7.83734178543091,-0.135899320244789,79.7894515991211,0.0211567878723145,1.65276730060577,0.0001715820399113,0.0,2.87599992752075,7.2,-0.0134859783574939,0.0,7.27469635009766,0.0,0.119970999658108,-0.000799812085460871
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,80.8404998779297,0.379434138536453,114.082997322083,43.5824394226074,15.9949169158936,35.8995,2.0,0.0,1.57,4.65147495269775,6.50589799880981,-0.344698697328568,128.785415649414,0.0980260223150253,1.26832640171051,-0.0554384179413319,9.0,1.38800001144409,2.0,0.00853497348725796,4.74510288238525,4.83396482467651,1.0,6.15973749518162e-06,-0.00204255152493715
+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,,,154.103996276855,,31.9728298187256,46.8109,6.0,0.0,1.4455,,,-0.323054611682892,,0.50348836183548,0.860256254673004,-0.267260909080505,10.0,,3.11418685121107,0.0627587363123894,7.27411651611328,10.0411748886108,2.0,,-0.0235917773097754
+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%2C1-2H3,281.505706787109,0.190817102789879,256.171993255615,101.821151733398,15.9979305267334,76.823,4.0,0.0,3.6004,17.7034721374512,22.0387954711914,-0.312786787748337,165.978012084961,0.543883979320526,0.0384944416582584,-0.370086222887039,12.0,3.43499994277954,7.02551020408163,0.168585374951363,11.9879331588745,12.1850347518921,2.0,0.0796099454164505,-0.0214339457452297
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,227.130020141602,0.471505552530289,76.0579986572266,9.65576362609863,14.0082683563232,23.3247,2.0,0.0,0.7181,2.82002735137939,4.40127944946289,-0.330045133829117,32.9511833190918,0.126900359988213,0.118542492389679,-0.0846203714609146,0.0,-0.174999997019768,0.979591836734694,0.0128357857465744,1.0,3.99156379699707,0.0,0.121291793882847,0.00833440199494362
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,176.853668212891,0.546760857105255,98.0839977264404,19.2827243804932,14.0142478942871,33.615,1.0,0.0,1.644,4.49176216125488,6.26408052444458,-0.324549853801727,63.4721832275391,0.0777793452143669,0.0711288899183273,-0.0330088958144188,6.0,0.39300000667572,1.8,-0.0127048436552286,3.04182171821594,4.96372127532959,1.0,0.0698928311467171,0.00502702174708247
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-250.201812744141,0.25,165.833995819092,71.0552139282227,34.9720077514648,30.438,0.0,0.0,3.0682,1.76284956932068,3.10332345962524,-0.140288695693016,261.145935058594,0.134521722793579,5.89906930923462,-0.0448405742645264,2.0,3.02600002288818,3.0,-0.0672608613967896,0.0,5.53557348251343,0.0,1.33258529211311e-10,0.0448405742645264
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,254.443710327148,0.108760438859463,132.12099647522,35.2253150939941,12.1501264572144,49.671,0.0,0.0,3.4193,9.90466690063477,11.7733011245728,-0.210044160485268,83.559066772461,0.00121112167835236,0.209306254982948,-0.000284783745883033,6.0,4.64499998092651,3.78698224852071,-0.000266181479673833,4.79707670211792,7.21517848968506,1.0,0.057522889226675,-4.99246998515446e-05
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,105.863929748535,0.57377564907074,100.0759973526,30.8310127258301,15.9979429244995,32.8438,0.0,0.0,1.7006,3.28543782234192,5.6256537437439,-0.386376291513443,100.482643127441,0.054429791867733,1.65559685230255,-0.0200992170721292,7.0,1.12699997425079,1.48760330578512,-0.00167577096726745,4.29827976226807,4.75661468505859,2.0,0.0174463987350464,-0.00554914213716984
+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%2C14H2,123.147567749023,0.233461573719978,218.146994590759,94.0629348754883,15.9969263076782,63.9197,2.0,0.0,2.1936,13.4082708358765,15.6777324676514,-0.35959130525589,188.2548828125,0.325040847063065,0.0982822477817535,-0.166677996516228,17.0,1.42200005054474,3.72889417360285,0.0722829103469849,12.2879676818848,8.95986270904541,4.0,0.0562240518629551,-0.142746403813362
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,222.432876586914,0.291741669178009,160.22200012207,68.0330963134766,31.973072052002,55.232,0.0,0.0,3.2728,11.1802167892456,13.3450183868408,-0.162665963172913,137.028289794922,0.0532336235046387,1.77902245521545,-0.0292586721479893,0.0,3.71399998664856,9.14285714285714,0.00104014680255204,0.0,8.69213008880615,0.0,0.0520368739962578,0.00268669822253287
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,132.70671081543,0.361556887626648,120.062996864319,38.1428642272949,15.9987020492554,32.8588,3.0,0.0,0.0979999999999999,5.73540210723877,7.78151750564575,-0.418272167444229,108.851921081543,0.372097313404083,0.391500502824783,-0.21013705432415,5.0,0.00499999988824129,4.5,0.0149889225140214,1.3731781244278,5.38503074645996,0.0,0.094519004225731,0.0649631768465042
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,-78.4595184326172,0.398048311471939,275.882995605469,104.37718963623,78.9193344116211,48.8943,1.0,1.0,2.7297,3.6164071559906,6.15076971054077,-0.383154273033142,248.903656005859,0.233535155653954,1.84334933757782,-0.0624898485839367,9.0,2.28399991989136,1.97530864197531,-0.00782478600740433,6.99654006958008,8.51543426513672,4.0,3.71296039247682e-07,-0.0594596602022648
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,49.9210205078125,0.532572686672211,165.976997375488,55.388111114502,78.9183349609375,38.5544,1.0,0.0,2.0313,3.45694637298584,5.32074499130249,-0.302464962005615,154.402374267578,0.0304300915449858,0.434808373451233,-0.00926522258669138,7.0,1.07700002193451,1.8,-0.00133987504523247,5.65685415267944,5.85071229934692,2.0,0.0016233311034739,-0.000647097884211689
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-193.739395141602,0.25,165.833995819092,63.2616386413574,34.9720077514648,30.988,0.0,0.0,2.5938,1.42655229568481,3.01243162155151,-0.173516392707825,232.7626953125,0.20918470621109,5.75616073608398,-0.0697282329201698,0.0,2.57599997520447,3.0,-0.104592353105545,0.0,5.69027423858643,0.0,0.239410102367401,0.0697282329201698
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,192.180130004883,0.475317060947418,122.105997085571,33.8098030090332,14.0091009140015,45.506,1.0,0.0,2.061,6.7738037109375,8.92211246490479,-0.319609463214874,90.5667495727539,0.0829566419124603,2.62699270248413,-0.0558863766491413,7.0,1.95299994945526,2.28571428571429,0.00952425319701433,5.65685415267944,6.75661468505859,2.0,0.0244024898856878,0.00554840033873916
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,72.2866058349609,0.326332598924637,152.13399887085,65.6666488647461,31.972677230835,43.6968,2.0,0.0,1.2432,4.55273866653442,8.34930324554443,-0.32415696978569,164.026977539062,0.279083609580994,0.946145296096802,-0.215917870402336,6.0,1.63300001621246,5.53086419753086,0.0902719870209694,0.0,6.97463417053223,0.0,0.0283920206129551,0.0347242802381516
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,-48.5039253234863,0.298063278198242,169.080994606018,80.1368255615234,19.0012531280518,36.8315,1.0,1.0,2.5179,4.3274097442627,6.74043083190918,-0.297420918941498,212.66389465332,0.399866342544556,3.67834043502808,-0.233165442943573,8.0,1.52100002765656,2.77777777777778,0.0451923012733459,6.26120090484619,5.92889308929443,2.0,0.0199876073747873,0.0262911561876535
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,-16.264778137207,0.534971296787262,123.517996788025,57.4187507629395,34.9693794250488,33.1168,0.0,0.0,2.0456,2.7960798740387,4.82637166976929,-0.358384728431702,173.55339050293,0.0881220549345016,1.46168100833893,-0.0187772326171398,7.0,1.31200003623962,1.48760330578512,-0.0415751188993454,4.29827976226807,4.89050817489624,2.0,3.77002817852912e-10,0.0168833639472723
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,278.160278320312,0.154963120818138,120.109996795654,58.7928009033203,12.2100791931152,48.096,0.0,2.0,3.699,12.7035465240479,14.0391998291016,-0.306948035955429,115.479446411133,0.0027289274148643,0.599385619163513,-0.000875590892974287,2.0,5.2979998588562,9.14285714285714,-0.000432746193837374,0.0,6.81155490875244,0.0,0.0427185036242008,-1.97048047994031e-05
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,256.815185546875,0.35540983080864,140.096996307373,25.3541126251221,15.9959192276001,43.162,2.0,1.0,2.0483,7.00981187820435,9.077317237854,-0.308971345424652,65.4078674316406,0.267305880784988,0.961772501468658,-0.174462333321571,5.0,2.36100006103516,3.26530612244898,0.0612367428839207,5.14491653442383,6.71383762359619,0.0,0.086790569126606,-0.0104256104677916
+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%2C1-3H3,236.296829223633,0.265791296958923,236.184993743896,92.9684524536133,16.0060272216797,77.0455,1.0,1.0,4.5889,13.4920330047607,16.902307510376,-0.380548357963562,164.474411010742,0.255403369665146,7.46218490600586,-0.105805061757565,15.0,3.33800005912781,4.5,-0.0223246999084949,13.3479442596436,11.5126485824585,4.0,0.0830444917082787,0.0119964824989438
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,244.854568481445,0.432473361492157,104.063997268677,18.9674243927002,16.0060253143311,31.541,2.0,0.0,1.3496,6.32286167144775,8.052978515625,-0.339880079030991,53.8116683959961,0.270854264497757,0.35319247841835,-0.165358111262321,3.0,1.59099996089935,7.2,0.0505840703845024,1.04004192352295,5.43781709671021,0.0,0.0672339573502541,-0.0157024636864662
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,-2.97342753410339,0.392114788293839,139.516996383667,65.611083984375,34.9688529968262,34.7816,0.0,0.0,1.7512,2.9736659526825,5.2667670249939,-0.382623672485352,181.867889404297,0.148981004953384,0.417186796665192,-0.0269017349928617,8.0,1.6599999666214,1.70414201183432,-0.0489269830286503,5.85380077362061,5.26037120819092,3.0,2.33963914908486e-09,-0.0059116818010807
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,146.729431152344,0.494645655155182,98.0839977264404,26.4867706298828,14.003077507019,35.1681,1.0,0.0,0.4285,4.15586137771606,6.06252098083496,-0.326125860214233,84.1024932861328,0.0343494042754173,0.220430254936218,-0.0175299253314734,6.0,0.526000022888184,1.8,-0.000353250652551651,3.96540641784668,4.67120838165283,1.0,0.0600042417645454,0.000638590950984508
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,238.535598754883,0.58131068944931,100.0759973526,22.2586669921875,15.9949159622192,35.6828,1.0,0.0,1.6593,3.74582862854004,6.1277003288269,-0.391967982053757,61.549991607666,0.0750840380787849,0.403352022171021,-0.0243248660117388,0.0,1.69400000572205,2.8125,-0.011153245344758,0.0,6.17926454544067,0.0,0.177841231226921,-0.00209324085153639
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,169.042617797852,0.466913968324661,64.0469989776611,25.1536922454834,14.00927734375,24.3732,2.0,0.0,-2.1413,1.73914122581482,3.57967972755432,-0.361530423164368,77.5842819213867,0.0633089244365692,2.21206140518188,-0.0145403733476996,0.0,-0.882000029087067,4.0,-0.031295120716095,1.0,3.43915748596191,0.0,0.214350298047066,0.01418103184551
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,134.487731933594,0.258083432912827,188.166997909546,51.4775657653809,31.9742794036865,47.5494,4.0,0.0,0.2478,6.22915744781494,9.14443302154541,-0.280368059873581,130.29638671875,0.38701993227005,0.584613144397736,-0.213902652263641,8.0,-0.247999995946884,2.08333333333333,0.154560446739197,4.30176639556885,8.55698871612549,0.0,0.0758935287594795,-0.3128522336483
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,-71.013671875,0.454972088336945,170.981995582581,82.2953262329102,34.9701538085938,41.8495,1.0,1.0,2.8059,3.64815092086792,5.71925735473633,-0.297331571578979,221.377700805664,0.191833645105362,3.0723078250885,-0.0621572472155094,8.0,1.58399999141693,1.99111111111111,0.00090843508951366,7.30836629867554,6.48543643951416,3.0,2.40792815020541e-07,-0.0639977529644966
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,196.609786987305,0.472192406654358,126.093997001648,34.3335838317871,15.9949169158936,39.6438,2.0,0.0,1.0065,6.67514133453369,8.3606653213501,-0.395720273256302,90.7859497070312,0.163015842437744,1.32549166679382,-0.0769496932625771,6.0,-0.381000012159348,3.11111111111111,0.00411953218281269,4.19535875320435,5.8251485824585,1.0,0.0607688538730145,-0.00846162531524897
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,22.8009757995605,0.704080760478973,82.9169979095459,36.1957511901855,16.0059242248535,16.573,1.0,2.0,1.4215,2.00464487075806,2.83372569084167,-0.382195264101028,128.948806762695,0.137713983654976,0.166790559887886,-0.0556201115250587,4.0,0.293000012636185,0.0,-0.0122001171112061,0.0,2.27005553245544,0.0,3.28833743878931e-06,-0.00103676482103765
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,139.559204101562,0.355240732431412,136.200000762939,42.7222747802734,31.973072052002,45.998,0.0,0.0,2.4926,4.12864780426025,6.82339000701904,-0.161834090948105,115.371421813965,0.0553488358855247,3.64733600616455,-0.0290999952703714,0.0,2.99799990653992,7.2,-0.0148008465766907,0.0,7.27791690826416,0.0,0.117497131228447,0.029118612408638
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,198.29118347168,0.487601637840271,102.071997642517,39.2478942871094,15.9979429244995,36.1315,2.0,0.0,-1.0966,3.16524577140808,6.07497835159302,-0.419832170009613,99.0253448486328,0.183996796607971,0.0792422518134117,-0.0877182856202126,0.0,0.200000002980232,3.6734693877551,-0.0672216787934303,0.0,5.72285413742065,0.0,0.137998476624489,0.094958208501339
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-47.6620826721191,0.365022003650665,137.068996429443,88.9241256713867,18.998405456543,35.222,0.0,0.0,2.2571,3.45567631721497,5.38469791412354,-0.275414705276489,223.112213134766,0.12105143815279,0.667652428150177,-0.0167280063033104,9.0,2.72399997711182,2.28571428571429,-0.0118653699755669,5.65685415267944,4.95107555389404,2.0,2.9413119051469e-08,0.000860255968291312
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,160.214416503906,0.644374489784241,88.0649976730347,24.0272674560547,15.9949159622192,30.136,1.0,0.0,1.6215,2.39855337142944,4.7489333152771,-0.29891049861908,76.6422653198242,0.119342818856239,1.69598531723022,-0.0247023515403271,1.0,0.931999981403351,2.66666666666667,-0.0298556350171566,0.0,5.40824842453003,0.0,0.246186017990112,-0.00511342333629727
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,342.716369628906,0.246498793363571,196.116994857788,55.918815612793,15.99928855896,56.1025,1.0,0.0,1.915,6.14891386032104,10.5600671768188,-0.372974097728729,102.204689025879,0.590838313102722,0.293655604124069,-0.282817363739014,11.0,1.3309999704361,2.76543209876543,-0.110988728702068,5.08567523956299,9.28769397735596,4.0,0.10562202334404,0.165453568100929
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,416.268402099609,0.35413259267807,172.141995429993,44.6826553344727,16.0059261322021,62.525,1.0,0.0,4.4963,23.2888069152832,24.7533321380615,-0.385165482759476,78.0627670288086,0.121041655540466,7.61649608612061,-0.0234891343861818,1.0,5.55900001525879,13.0909090909091,-0.0351925380527973,2.20812511444092,9.97931575775146,0.0,0.0247193071991205,-0.00172985868994147
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,264.341796875,0.187427252531052,72.0659980773926,19.459285736084,12.1100749969482,29.816,0.0,0.0,2.5866,5.85296583175659,7.06001758575439,-0.170505166053772,52.6450424194336,0.0,1.10124039649963,0.0,0.0,3.75399994850159,5.33333333333333,0.0,0.0,4.8284273147583,0.0,0.0662573352456093,0.0
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,-163.908935546875,0.208334013819695,225.888994216919,105.347946166992,34.9720077514648,50.909,0.0,0.0,4.4696,3.69193077087402,6.08334445953369,-0.173277124762535,274.11474609375,0.148241385817528,9.88976669311523,-0.061004500836134,6.0,2.80200004577637,1.97530864197531,0.0393156111240387,5.3686580657959,8.34497451782227,3.0,0.0444439761340618,-0.122636020183563
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,155.501052856445,0.217999920248985,206.161997795105,79.06396484375,31.972677230835,56.7168,4.0,0.0,0.3115,7.2518515586853,11.3830013275146,-0.324189305305481,163.716110229492,0.500825941562653,0.283662766218185,-0.35731640458107,9.0,0.953999996185303,5.48096885813149,0.0755857601761818,0.0,9.33009624481201,0.0,0.0916370451450348,0.117517948150635
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,7.95774412155151,0.311814188957214,254.041995048523,116.042449951172,78.9183349609375,61.8115,2.0,0.0,3.0751,7.51139736175537,10.1470565795898,-0.325216621160507,238.894729614258,0.220968261361122,0.845848083496094,-0.0819059908390045,14.0,0.896000027656555,2.98224852071006,-0.0102900052443147,12.6136083602905,9.43822479248047,3.0,0.112866051495075,-0.0587615855038166
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,219.453338623047,0.493609577417374,136.108996391296,21.393497467041,15.9949169158936,44.236,1.0,0.0,2.4017,2.15509128570557,5.85132074356079,-0.29856139421463,62.2124290466309,0.118140250444412,0.939542472362518,-0.0253007356077433,1.0,2.12700009346008,0.665972944849116,-0.0258152820169926,3.96540641784668,7.6069188117981,0.0,0.304107397794724,-0.00740462262183428
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,48.2896842956543,0.526972889900208,86.072998046875,62.0097389221191,14.003077507019,30.8544,1.0,0.0,1.2688,3.11506819725037,4.97105169296265,-0.302463263273239,164.422943115234,0.0153829231858253,0.0427248887717724,-0.00502963690087199,7.0,0.535000026226044,1.5,-0.00247410940937698,3.04182171821594,3.96410155296326,1.0,0.00177269522100687,-0.000180991701199673
\ No newline at end of file
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv
index 950e9cb..65d3482 100644
--- a/cv/data/csv/FHM_constitutional.csv
+++ b/cv/data/csv/FHM_constitutional.csv
@@ -1,536 +1,536 @@
-SMILES,ALogp2,AMR,nAtomLAC,nAtomLC,nAtomP,nAtom,naAromAtom,nAromBond,ALogP,nRotB,nB,XLogP,MLogP
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.924097716808319,60.601001739502,3.0,3.0,7.0,32.0,6.0,6.0,0.961300015449524,2.0,13.0,2.83299994468689,2.67000007629395
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.7939248085022,49.1528015136719,0.0,0.0,10.0,18.0,10.0,11.0,1.94780004024506,0.0,11.0,3.22399997711182,2.55999994277954
-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,16.7772159576416,94.7104034423828,2.0,6.0,6.0,29.0,12.0,12.0,4.09600019454956,3.0,21.0,3.36500000953674,2.33999991416931
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.602641701698303,36.6795997619629,8.0,9.0,0.0,26.0,0.0,0.0,-0.776300013065338,6.0,8.0,4.93900012969971,2.23000001907349
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.489020496606827,11.7442998886108,0.0,2.0,12.0,17.0,6.0,6.0,-0.699299991130829,2.0,12.0,1.37100005149841,1.67999994754791
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.00708964001387358,64.2021026611328,2.0,2.0,8.0,29.0,6.0,6.0,0.0842000022530556,2.0,18.0,2.11100006103516,2.23000001907349
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,2.80026745796204,46.2430000305176,3.0,3.0,7.0,20.0,6.0,6.0,1.67340004444122,2.0,10.0,1.98300004005432,2.33999991416931
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0416568107903004,48.5723991394043,2.0,3.0,10.0,22.0,6.0,6.0,0.204099997878075,3.0,12.0,1.01199996471405,2.11999988555908
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.80523037910461,20.5205001831055,0.0,0.0,0.0,19.0,0.0,0.0,-1.95070004463196,0.0,7.0,1.3289999961853,2.00999999046326
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,1.91573286056519,40.7458000183105,0.0,2.0,8.0,14.0,6.0,6.0,1.38409996032715,1.0,9.0,1.00699996948242,2.00999999046326
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,9.5753116607666,76.1539993286133,0.0,2.0,6.0,24.0,12.0,12.0,3.09439992904663,3.0,15.0,2.39199995994568,2.55999994277954
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0272250007838011,31.6683006286621,0.0,0.0,6.0,14.0,6.0,6.0,0.165000006556511,0.0,7.0,0.140000000596046,2.00999999046326
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,0.0,0.0,0.0,17.0,0.0,6.0,,0.0,8.0,2.8989999294281,1.78999996185303
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.133517161011696,43.8916015625,2.0,4.0,7.0,20.0,6.0,6.0,0.365399986505508,3.0,10.0,0.558000028133392,2.11999988555908
-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%2C1-3H3,4.12374258041382,93.4414978027344,4.0,26.0,5.0,65.0,0.0,0.0,-2.03069996833801,21.0,25.0,2.78999996185303,2.55999994277954
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.000331240007653832,49.3166007995605,0.0,2.0,10.0,22.0,6.0,6.0,0.0182000007480383,3.0,12.0,0.910000026226044,2.11999988555908
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,11.4000768661499,41.8779983520508,2.0,8.0,0.0,8.0,0.0,0.0,3.37639999389648,1.0,7.0,3.88199996948242,1.01999998092651
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.5109326839447,26.5454998016357,4.0,10.0,0.0,18.0,0.0,0.0,1.22920000553131,2.0,9.0,2.16799998283386,1.46000003814697
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,16.0632629394531,72.6567001342773,0.0,3.0,7.0,40.0,6.0,6.0,4.00790023803711,2.0,16.0,4.46000003814697,3.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.076839841902256,34.1668014526367,0.0,0.0,8.0,14.0,6.0,6.0,0.277200013399124,0.0,8.0,1.08299994468689,1.89999997615814
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.47300505638123,47.6445007324219,0.0,3.0,9.0,16.0,6.0,6.0,1.86360001564026,1.0,11.0,1.90900003910065,1.78999996185303
-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%2C9H2,0.00835395976901054,94.743797302246,0.0,0.0,9.0,41.0,12.0,12.0,0.091399997472763,2.0,28.0,-0.104000002145767,2.89000010490417
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.3331598341465,16.37619972229,2.0,4.0,2.0,6.0,0.0,0.0,0.577199995517731,0.0,3.0,0.26800000667572,1.46000003814697
-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%29,0.0412496104836464,40.9314994812012,0.0,3.0,12.0,17.0,6.0,6.0,-0.203099995851517,2.0,12.0,-0.569000005722046,1.67999994754791
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.43175625801086,61.0769004821777,0.0,0.0,13.0,23.0,12.0,12.0,1.85249996185303,1.0,14.0,2.57100009918213,2.67000007629395
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,1.43400621414185,70.8125,2.0,18.0,0.0,47.0,0.0,0.0,1.19749999046326,12.0,17.0,1.34300005435944,2.33999991416931
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,1.93961334228516,49.0773010253906,3.0,3.0,8.0,23.0,6.0,6.0,1.39269995689392,2.0,11.0,2.42300009727478,2.45000004768372
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,8.10000017281709e-07,32.9935989379883,5.0,8.0,1.0,22.0,0.0,0.0,-0.000899999984540045,3.0,7.0,2.52600002288818,2.11999988555908
-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%29,1.90743720531464,73.2116012573242,8.0,9.0,10.0,44.0,6.0,6.0,-1.3811000585556,9.0,19.0,4.56300020217896,2.89000010490417
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.141150489449501,25.0331993103027,4.0,5.0,0.0,14.0,0.0,0.0,0.375699996948242,2.0,4.0,2.66300010681152,1.78999996185303
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.335704356431961,38.6211013793945,6.0,11.0,5.0,27.0,0.0,0.0,-0.57940000295639,7.0,10.0,3.02099990844727,2.23000001907349
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.00121103995479643,50.8577003479004,3.0,4.0,0.0,34.0,0.0,0.0,-0.0348000004887581,1.0,12.0,1.442999958992,2.33999991416931
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,2.4922935962677,62.4416999816895,0.0,0.0,13.0,23.0,12.0,12.0,1.5786999464035,2.0,16.0,1.97300004959106,2.45000004768372
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.465533286333084,22.5650005340576,5.0,6.0,1.0,16.0,0.0,0.0,-0.682299971580505,3.0,5.0,1.72500002384186,1.89999997615814
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.357484400272369,18.7175006866455,2.0,3.0,11.0,23.0,6.0,6.0,-0.597899973392487,3.0,13.0,2.49000000953674,1.78999996185303
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0660490021109581,48.0512008666992,6.0,10.0,0.0,28.0,0.0,0.0,0.256999999284744,7.0,9.0,3.71399998664856,2.11999988555908
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.440497696399689,22.1215991973877,3.0,4.0,0.0,11.0,0.0,0.0,0.663699984550476,1.0,3.0,2.09400010108948,1.67999994754791
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.98598408699036,17.4696006774902,0.0,0.0,0.0,18.0,0.0,0.0,-1.72800004482269,0.0,6.0,3.41400003433228,2.11999988555908
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0145926401019096,16.6464996337891,3.0,4.0,1.0,9.0,0.0,0.0,0.120800003409386,0.0,3.0,0.284000009298325,1.67999994754791
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.527802228927612,33.8956985473633,0.0,0.0,7.0,12.0,6.0,6.0,0.726499974727631,0.0,8.0,0.824000000953674,1.67999994754791
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,2.97493505477905,61.4402008056641,2.0,7.0,9.0,31.0,6.0,6.0,1.72479999065399,4.0,14.0,2.15199995040894,2.55999994277954
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.963931262493134,26.8162994384766,0.0,6.0,0.0,18.0,0.0,0.0,0.981800019741058,1.0,5.0,1.32000005245209,1.89999997615814
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,1.82276999950409,62.1725006103516,0.0,2.0,15.0,25.0,12.0,12.0,1.35010004043579,2.0,16.0,2.50799989700317,2.45000004768372
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,4.09536170959473,29.5827007293701,3.0,6.0,2.0,12.0,0.0,0.0,2.02369999885559,2.0,5.0,1.47800004482269,1.67999994754791
-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%2C1-4H3,3.85768890380859,77.2726974487305,4.0,19.0,4.0,38.0,0.0,0.0,1.96410000324249,11.0,18.0,2.00699996948242,1.57000005245209
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.722500026226044,40.4035987854004,0.0,0.0,0.0,26.0,0.0,0.0,-0.850000023841858,0.0,12.0,4.76599979400635,2.55999994277954
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,1.02616894245148,33.1419982910156,8.0,10.0,2.0,22.0,0.0,0.0,-1.01300001144409,5.0,9.0,1.36600005626678,2.11999988555908
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,2.86049580574036,49.9384994506836,2.0,3.0,8.0,17.0,6.0,6.0,1.69130003452301,1.0,11.0,1.76499998569489,2.00999999046326
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.553238451480865,27.0415000915527,6.0,7.0,1.0,19.0,0.0,0.0,-0.743799984455109,3.0,6.0,1.57599997520447,2.00999999046326
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.2284517288208,63.867000579834,0.0,0.0,13.0,24.0,12.0,12.0,1.49279999732971,2.0,14.0,1.89400005340576,2.67000007629395
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,4.75022029876709,45.407299041748,0.0,0.0,7.0,22.0,6.0,6.0,2.17950010299683,0.0,10.0,1.70000004768372,2.33999991416931
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,9.18393039703369,72.6323013305664,2.0,14.0,4.0,33.0,0.0,0.0,3.03049993515015,9.0,13.0,4.16699981689453,1.67999994754791
-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%2Fs1,0.0472627617418766,51.6875991821289,0.0,0.0,6.0,29.0,6.0,6.0,-0.217399999499321,1.0,14.0,2.51300001144409,2.67000007629395
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,5.48824310302734,40.3272018432617,3.0,10.0,2.0,19.0,0.0,0.0,2.34270000457764,3.0,9.0,0.866999983787537,2.33999991416931
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.25482302904129,25.2794990539551,2.0,6.0,0.0,17.0,0.0,0.0,-0.504800021648407,3.0,5.0,-0.462000012397766,1.67999994754791
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,3.29277324676514,32.1021995544434,6.0,6.0,4.0,16.0,0.0,0.0,1.81459999084473,1.0,5.0,3.00399994850159,2.11999988555908
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,10.5521020889282,54.5880012512207,3.0,10.0,0.0,28.0,0.0,0.0,3.24839997291565,3.0,9.0,3.66599988937378,2.11999988555908
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,4.44577217102051,76.6922988891602,0.0,2.0,15.0,25.0,12.0,12.0,2.1085000038147,3.0,18.0,2.5090000629425,2.45000004768372
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.203581437468529,49.8727989196777,4.0,4.0,7.0,26.0,6.0,6.0,-0.451200008392334,3.0,11.0,2.52900004386902,2.45000004768372
-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%2C1-2H3,3.63855624198914,70.6763000488281,3.0,12.0,6.0,36.0,6.0,6.0,1.90750002861023,8.0,18.0,2.86299991607666,2.55999994277954
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,2.94053912162781,60.3731994628906,6.0,18.0,3.0,44.0,0.0,0.0,-1.71480000019073,13.0,17.0,3.34800004959106,2.55999994277954
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,2.53669333457947,39.8740997314453,7.0,9.0,2.0,23.0,0.0,0.0,1.59270000457764,3.0,8.0,1.7960000038147,2.23000001907349
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.23843689262867,33.7680015563965,7.0,8.0,0.0,23.0,0.0,0.0,-0.488299995660782,5.0,7.0,4.36999988555908,2.11999988555908
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,1.5815577507019,62.486499786377,9.0,9.0,7.0,40.0,6.0,6.0,-1.25759994983673,8.0,16.0,5.78499984741211,3.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.172474086284637,25.1109008789062,4.0,6.0,1.0,16.0,0.0,0.0,0.415300011634827,2.0,5.0,1.66400003433228,1.89999997615814
-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-,0.403479039669037,82.0260009765625,5.0,6.0,15.0,40.0,6.0,6.0,-0.635200023651123,4.0,23.0,2.51799988746643,2.89000010490417
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.296916007995605,50.9221000671387,0.0,2.0,11.0,23.0,6.0,6.0,-0.544900000095367,3.0,13.0,1.25800001621246,2.00999999046326
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.89113599061966,101.295303344727,0.0,2.0,10.0,14.0,6.0,6.0,-0.944000005722046,1.0,10.0,1.13800001144409,1.46000003814697
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.680955052375793,69.9002990722656,0.0,2.0,8.0,28.0,12.0,12.0,0.825200021266937,3.0,16.0,1.65600001811981,2.67000007629395
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,6.75272178649902,47.8146018981934,6.0,13.0,0.0,40.0,0.0,0.0,-2.59859991073608,10.0,12.0,4.80000019073486,2.67000007629395
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,2.21414399147034,50.0533981323242,3.0,12.0,6.0,26.0,0.0,0.0,1.48800003528595,4.0,11.0,2.26799988746643,1.67999994754791
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,1.74187207221985,32.8647003173828,8.0,9.0,1.0,25.0,0.0,0.0,-1.31980001926422,5.0,8.0,2.71399998664856,2.23000001907349
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.499707609415054,16.86669921875,0.0,0.0,0.0,13.0,0.0,0.0,-0.706900000572205,0.0,5.0,0.526000022888184,1.78999996185303
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0317552387714386,57.8796005249023,4.0,12.0,0.0,34.0,0.0,0.0,0.178200006484985,9.0,11.0,4.42999982833862,2.33999991416931
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.190969005227089,27.3187999725342,6.0,8.0,2.0,16.0,0.0,0.0,-0.437000006437302,3.0,7.0,0.228000000119209,1.89999997615814
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,4.56164169311523,42.9810981750488,0.0,0.0,0.0,13.0,0.0,0.0,2.13579988479614,0.0,8.0,1.71099996566772,1.24000000953674
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.400562405586243,65.397102355957,0.0,0.0,15.0,25.0,12.0,12.0,0.63289999961853,2.0,16.0,1.5789999961853,2.45000004768372
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.204575285315514,37.6351013183594,0.0,2.0,9.0,15.0,6.0,6.0,0.452300012111664,1.0,9.0,0.989000022411346,2.00999999046326
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.819024980068207,45.1693000793457,0.0,2.0,9.0,15.0,6.0,6.0,0.90499997138977,1.0,10.0,1.53100001811981,1.89999997615814
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,2.38177490234375,41.535701751709,7.0,10.0,2.0,26.0,0.0,0.0,1.54330003261566,3.0,9.0,2.40899991989136,2.33999991416931
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,1.65559685230255,36.8432998657227,0.0,0.0,7.0,16.0,6.0,6.0,1.28670001029968,0.0,8.0,1.33800005912781,2.11999988555908
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,2.13685917854309,40.3115997314453,0.0,1.0,8.0,17.0,6.0,6.0,1.4617999792099,1.0,9.0,1.45500004291534,2.23000001907349
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,2.52079129219055,46.440299987793,0.0,4.0,9.0,18.0,6.0,6.0,1.58770000934601,2.0,11.0,1.24699997901917,2.00999999046326
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0933302491903305,40.9855003356934,3.0,7.0,5.0,26.0,0.0,0.0,0.305500000715256,4.0,12.0,1.06700003147125,2.11999988555908
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.349517434835434,11.8850002288818,0.0,3.0,10.0,18.0,6.0,6.0,0.591199994087219,2.0,14.0,2.83400011062622,1.46000003814697
-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,,,0.0,3.0,10.0,16.0,6.0,6.0,,1.0,10.0,1.71000003814697,1.78999996185303
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,1.6643580198288,32.5850982666016,3.0,6.0,0.0,12.0,0.0,0.0,1.29009997844696,2.0,5.0,1.5809999704361,1.46000003814697
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.33938884735107,36.3208999633789,2.0,7.0,0.0,8.0,0.0,0.0,2.88779997825623,1.0,6.0,3.22900009155273,1.12999999523163
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.905542552471161,41.6916999816895,2.0,2.0,7.0,19.0,6.0,6.0,0.951600015163422,1.0,9.0,1.80200004577637,2.23000001907349
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.91739404201508,50.75830078125,0.0,0.0,11.0,19.0,10.0,11.0,1.38469994068146,0.0,12.0,1.87699997425079,2.45000004768372
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.603729009628296,20.8950004577637,4.0,5.0,2.0,10.0,0.0,0.0,0.77700001001358,1.0,4.0,0.675999999046326,1.78999996185303
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,4.60102510452271,41.1487998962402,0.0,3.0,8.0,16.0,6.0,6.0,2.14499998092651,1.0,12.0,1.54799997806549,1.89999997615814
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.301181435585022,11.273699760437,0.0,2.0,12.0,19.0,6.0,6.0,0.548799991607666,2.0,13.0,2.68199992179871,1.57000005245209
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.49292516708374,45.7462997436523,0.0,3.0,9.0,16.0,6.0,6.0,1.57889997959137,1.0,10.0,1.50800001621246,1.89999997615814
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.116758890450001,39.2047996520996,0.0,4.0,12.0,20.0,6.0,6.0,0.341699987649918,3.0,14.0,0.975000023841858,1.67999994754791
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,3.8282835483551,57.7610015869141,3.0,4.0,0.0,38.0,0.0,0.0,-1.95659995079041,6.0,14.0,-1.12999999523163,2.11999988555908
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.000282240012893453,47.4860000610352,6.0,14.0,3.0,32.0,0.0,0.0,0.0167999994009733,9.0,13.0,1.49399995803833,2.11999988555908
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,2.48913717269897,41.9936981201172,0.0,0.0,7.0,13.0,6.0,6.0,1.57770001888275,0.0,9.0,1.88900005817413,1.78999996185303
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0862596929073334,29.7889003753662,0.0,0.0,0.0,20.0,0.0,0.0,-0.293700009584427,0.0,9.0,1.22500002384186,2.11999988555908
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.102080248296261,45.2775993347168,3.0,10.0,0.0,29.0,0.0,0.0,-0.319499999284744,4.0,9.0,1.12000000476837,2.11999988555908
-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,7.24740219116211,85.9643020629883,0.0,0.0,18.0,31.0,18.0,18.0,2.69210004806519,2.0,20.0,2.77099990844727,3.22000002861023
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,4.54286575317383,64.6414031982422,2.0,14.0,4.0,33.0,0.0,0.0,2.1314001083374,9.0,13.0,2.21600008010864,1.67999994754791
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0310112107545137,27.7865009307861,4.0,6.0,0.0,19.0,0.0,0.0,-0.176100000739098,1.0,5.0,0.972000002861023,1.89999997615814
-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%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.64599990844727,2.77999997138977
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.17089247703552,44.0035018920898,3.0,3.0,6.0,21.0,6.0,6.0,1.78069996833801,1.0,9.0,3.44199991226196,2.45000004768372
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,7.20278263092041,56.1422996520996,0.0,0.0,7.0,13.0,6.0,6.0,2.68379998207092,0.0,12.0,3.61999988555908,1.46000003814697
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.486227303743362,32.2430000305176,3.0,7.0,0.0,21.0,0.0,0.0,0.697300016880035,3.0,6.0,1.69799995422363,1.67999994754791
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.000585640023928136,26.8626003265381,0.0,4.0,15.0,26.0,6.0,6.0,-0.0241999998688698,5.0,17.0,1.79900002479553,1.78999996185303
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.698060274124146,36.4945983886719,0.0,0.0,7.0,12.0,6.0,6.0,0.835500001907349,0.0,8.0,1.0,1.67999994754791
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.155472487211227,19.6534004211426,4.0,5.0,1.0,13.0,0.0,0.0,-0.394300013780594,2.0,4.0,1.15600001811981,1.78999996185303
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,5.18973970413208,57.5004005432129,0.0,0.0,7.0,17.0,6.0,6.0,2.27810001373291,0.0,12.0,1.77900004386902,1.78999996185303
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,2.82744216918945,53.3703994750977,0.0,0.0,7.0,14.0,6.0,6.0,1.68149995803833,0.0,11.0,2.63199996948242,1.57000005245209
-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,,,0.0,3.0,17.0,29.0,10.0,11.0,,2.0,18.0,,1.46000003814697
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,2.4922935962677,44.1259002685547,0.0,0.0,0.0,28.0,0.0,0.0,-1.5786999464035,0.0,13.0,2.31200003623962,2.45000004768372
-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%2Fs1,1.89695525169373,90.3136978149414,3.0,3.0,4.0,52.0,0.0,0.0,1.37730002403259,2.0,24.0,6.11299991607666,3.44000005722046
-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,5.93068599700928,72.1032028198242,3.0,4.0,6.0,28.0,12.0,12.0,2.43530011177063,2.0,17.0,2.07500004768372,3.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.54306089878082,33.2155990600586,0.0,0.0,7.0,12.0,6.0,6.0,1.2422000169754,0.0,8.0,0.824000000953674,1.67999994754791
-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%2C1-5H3,4.06869220733643,81.5680999755859,2.0,9.0,11.0,40.0,6.0,6.0,2.0171000957489,7.0,19.0,3.07500004768372,2.00999999046326
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,5.27253437042236,39.5197982788086,0.0,0.0,6.0,18.0,6.0,6.0,2.29620003700256,0.0,8.0,2.8659999370575,2.33999991416931
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.448096364736557,32.4600982666016,0.0,2.0,8.0,13.0,6.0,6.0,-0.669399976730347,1.0,8.0,-0.426999986171722,1.89999997615814
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,4.56976127624512,33.975399017334,8.0,9.0,0.0,28.0,0.0,0.0,-2.13770008087158,5.0,8.0,2.95099997520447,2.23000001907349
-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%2Fs1,4.61562252044678,90.2817993164062,3.0,3.0,4.0,52.0,0.0,0.0,2.14840006828308,1.0,24.0,5.77600002288818,3.44000005722046
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,3.18051552772522,37.6071014404297,6.0,6.0,3.0,30.0,0.0,0.0,-1.78340005874634,5.0,12.0,3.31299996376038,2.33999991416931
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,10.731520652771,57.7896003723145,2.0,3.0,8.0,28.0,6.0,6.0,3.27589988708496,2.0,12.0,4.70900011062622,2.77999997138977
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,1.65688383579254,58.2363014221191,2.0,5.0,9.0,28.0,6.0,6.0,1.28719997406006,4.0,13.0,1.80999994277954,2.45000004768372
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.5115909576416,52.6082000732422,0.0,2.0,9.0,14.0,6.0,6.0,1.58480000495911,0.0,11.0,1.88199996948242,1.78999996185303
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.116758890450001,39.2047996520996,0.0,2.0,8.0,17.0,6.0,6.0,0.341699987649918,1.0,9.0,0.975000023841858,2.00999999046326
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.00559504004195333,62.6654014587402,0.0,2.0,10.0,29.0,6.0,6.0,0.0747999995946884,2.0,16.0,0.861000001430511,2.00999999046326
-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,3.65039229393005,97.8239974975586,0.0,2.0,20.0,35.0,18.0,18.0,1.91059994697571,3.0,22.0,1.97699999809265,3.22000002861023
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.00822648964822292,32.6875991821289,0.0,0.0,4.0,19.0,0.0,0.0,-0.0907000005245209,0.0,9.0,1.33200001716614,1.57000005245209
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.00913935992866755,57.1595001220703,2.0,7.0,7.0,28.0,6.0,6.0,0.095600001513958,5.0,13.0,0.14300000667572,2.23000001907349
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.110955610871315,30.2702007293701,2.0,2.0,2.0,21.0,0.0,0.0,-0.333099991083145,0.0,9.0,1.35000002384186,2.23000001907349
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.737193942070007,59.494701385498,0.0,0.0,6.0,29.0,6.0,6.0,0.85860002040863,2.0,14.0,0.559000015258789,2.45000004768372
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,1.05472898483276,45.1990013122559,0.0,2.0,13.0,17.0,6.0,6.0,1.02699995040894,2.0,13.0,0.903999984264374,1.35000002384186
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,1.04407525062561,43.5037994384766,0.0,0.0,7.0,17.0,6.0,6.0,1.02180004119873,0.0,9.0,1.29299998283386,2.00999999046326
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.166790559887886,16.3659992218018,3.0,4.0,4.0,8.0,0.0,0.0,0.408399999141693,1.0,3.0,0.293000012636185,1.67999994754791
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.256947606801987,5.45039987564087,0.0,2.0,10.0,15.0,6.0,6.0,-0.506900012493134,1.0,10.0,1.72000002861023,1.67999994754791
-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,2.35714602470398,73.7113037109375,0.0,0.0,9.0,29.0,12.0,12.0,1.5353000164032,1.0,19.0,1.87699997425079,2.89000010490417
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,1.71845877170563,44.032600402832,0.0,0.0,0.0,29.0,0.0,0.0,1.31089997291565,0.0,12.0,2.59500002861023,2.45000004768372
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.33108514547348,39.2218017578125,0.0,0.0,7.0,14.0,6.0,6.0,0.575399994850159,0.0,8.0,0.901000022888184,1.89999997615814
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,4.12496089935303,49.9654006958008,3.0,5.0,6.0,53.0,12.0,12.0,-2.03099989891052,4.0,24.0,5.40000009536743,2.67000007629395
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.311922252178192,28.360200881958,7.0,8.0,2.0,20.0,0.0,0.0,-0.558499991893768,3.0,7.0,1.79100000858307,2.11999988555908
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.117580406367779,31.8628005981445,0.0,0.0,6.0,14.0,6.0,6.0,-0.342900007963181,0.0,7.0,0.140000000596046,2.00999999046326
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,1.34536802768707,30.7087001800537,6.0,7.0,2.0,17.0,0.0,0.0,1.15989995002747,3.0,6.0,1.20299994945526,2.00999999046326
-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%2Fs1,0.430729687213898,44.9238014221191,3.0,3.0,0.0,31.0,0.0,0.0,0.656300008296967,1.0,11.0,3.21099996566772,2.45000004768372
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,2.30948805809021,70.1010971069336,0.0,3.0,16.0,27.0,12.0,12.0,1.519700050354,2.0,17.0,1.89600002765656,2.55999994277954
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.218088999390602,61.2478981018066,0.0,2.0,14.0,23.0,12.0,12.0,0.467000007629395,2.0,15.0,0.776000022888184,2.55999994277954
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.354501157999039,8.38790035247803,0.0,2.0,9.0,17.0,6.0,6.0,0.595399975776672,1.0,10.0,3.21700000762939,1.89999997615814
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.94711822271347,18.5475997924805,0.0,0.0,0.0,14.0,0.0,0.0,-0.973200023174286,0.0,5.0,0.330000013113022,1.78999996185303
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.171810254454613,44.2002983093262,0.0,2.0,9.0,15.0,6.0,6.0,0.414499998092651,0.0,10.0,0.541999995708466,1.89999997615814
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.907065749168396,31.2166004180908,2.0,8.0,3.0,20.0,0.0,0.0,0.952400028705597,2.0,7.0,1.54100000858307,1.89999997615814
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.87115037441254,59.7458992004395,0.0,0.0,13.0,21.0,13.0,15.0,1.36790001392365,0.0,15.0,1.91700005531311,2.67000007629395
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,2.48629832267761,60.6614990234375,4.0,5.0,6.0,34.0,0.0,0.0,1.57679998874664,2.0,14.0,3.65000009536743,2.77999997138977
-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,7.67899513244629,101.859199523926,0.0,5.0,23.0,38.0,18.0,18.0,2.77110004425049,6.0,25.0,3.05100011825562,2.89000010490417
-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%29,3.73880887031555,55.0839004516602,3.0,4.0,9.0,28.0,6.0,6.0,1.93359994888306,2.0,13.0,2.02600002288818,2.45000004768372
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,7.29756212234497,36.4682998657227,10.0,11.0,0.0,33.0,0.0,0.0,-2.7014000415802,8.0,10.0,4.2649998664856,2.45000004768372
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.726926743984222,48.5247993469238,0.0,2.0,8.0,23.0,6.0,6.0,0.85259997844696,2.0,11.0,1.47699999809265,2.23000001907349
-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%2C1-2H3,1.37639820575714,65.877197265625,6.0,7.0,10.0,37.0,6.0,6.0,-1.17320001125336,8.0,17.0,3.39800000190735,2.67000007629395
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.53636026382446,28.215799331665,2.0,6.0,0.0,9.0,0.0,0.0,1.23950004577637,1.0,5.0,1.33700001239777,1.24000000953674
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,0.0,3.0,3.0,6.0,0.0,0.0,,0.0,2.0,-1.67900002002716,1.01999998092651
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0078322496265173,13.8382997512817,0.0,2.0,13.0,20.0,6.0,6.0,0.0885000005364418,2.0,14.0,2.57699990272522,1.46000003814697
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,1.03286564350128,26.7140998840332,0.0,2.0,3.0,19.0,0.0,0.0,-1.01629996299744,0.0,8.0,1.16299998760223,1.89999997615814
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,5.83222484588623,32.3026008605957,8.0,9.0,0.0,28.0,0.0,0.0,-2.41499996185303,6.0,8.0,3.05999994277954,2.23000001907349
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.42176008224487,35.2378005981445,0.0,0.0,6.0,15.0,6.0,6.0,1.84979999065399,0.0,7.0,2.47399997711182,2.23000001907349
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,3.8239803314209,25.7096996307373,2.0,5.0,0.0,8.0,0.0,0.0,1.95550000667572,1.0,4.0,2.15799999237061,1.35000002384186
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.32641291618347,47.7383995056152,2.0,4.0,6.0,23.0,6.0,6.0,1.15170001983643,3.0,10.0,1.33899998664856,2.33999991416931
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,3.08458971977234,40.3105010986328,5.0,11.0,0.0,33.0,0.0,0.0,-1.75629997253418,8.0,10.0,3.85800004005432,2.45000004768372
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.614185690879822,21.3423004150391,4.0,5.0,2.0,11.0,0.0,0.0,0.783699989318848,0.0,4.0,0.368000000715256,1.78999996185303
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.01439046859741,63.7247009277344,0.0,5.0,14.0,26.0,10.0,11.0,1.73619997501373,2.0,16.0,2.29200005531311,2.45000004768372
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,4.76898241043091,41.5994987487793,11.0,12.0,1.0,34.0,0.0,0.0,-2.18379998207092,8.0,11.0,4.4210000038147,2.55999994277954
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,3.14033842086792,35.6720008850098,0.0,0.0,6.0,12.0,6.0,6.0,1.77209997177124,0.0,7.0,1.60399997234344,2.00999999046326
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0933302491903305,19.6254005432129,4.0,5.0,2.0,11.0,0.0,0.0,0.305500000715256,0.0,4.0,0.294999986886978,1.78999996185303
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,1.46168100833893,37.2775001525879,0.0,0.0,7.0,13.0,6.0,6.0,1.20899999141693,0.0,8.0,1.31200003623962,1.89999997615814
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.401702433824539,61.5298004150391,2.0,4.0,10.0,25.0,6.0,6.0,0.633800029754639,4.0,14.0,1.66600000858307,2.11999988555908
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,1.6741771697998,40.8736000061035,0.0,2.0,13.0,17.0,6.0,6.0,1.29390001296997,2.0,13.0,1.12300002574921,1.35000002384186
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,1.72344386577606,48.6542015075684,0.0,0.0,7.0,14.0,6.0,6.0,1.3128000497818,0.0,10.0,2.0550000667572,1.67999994754791
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,7.53941774368286,34.2309989929199,2.0,3.0,6.0,19.0,0.0,0.0,-2.74580001831055,1.0,9.0,0.787999987602234,2.00999999046326
-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%2C1-3H3,2.54945087432861,83.4536972045898,2.0,9.0,13.0,35.0,6.0,6.0,1.59669995307922,7.0,18.0,1.81099998950958,1.89999997615814
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.78872162103653,33.0928993225098,0.0,0.0,5.0,21.0,0.0,0.0,-0.888100028038025,0.0,9.0,1.12999999523163,1.57000005245209
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0144480401650071,32.8685989379883,0.0,0.0,3.0,17.0,0.0,0.0,0.120200000703335,0.0,8.0,1.33299994468689,1.67999994754791
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,5.82449960708618,33.5567016601562,9.0,10.0,0.0,30.0,0.0,0.0,-2.41339993476868,7.0,9.0,3.69600009918213,2.33999991416931
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0730620920658112,39.128101348877,4.0,9.0,1.0,24.0,0.0,0.0,0.270300000905991,3.0,8.0,0.160999998450279,2.00999999046326
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.595675230026245,40.8348999023438,2.0,5.0,0.0,32.0,0.0,0.0,-0.771799981594086,3.0,11.0,2.73699998855591,2.45000004768372
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.764050781726837,39.8465003967285,0.0,0.0,7.0,17.0,6.0,6.0,0.874100029468536,0.0,10.0,1.067999958992,2.23000001907349
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0938196927309036,25.2385997772217,3.0,7.0,3.0,17.0,0.0,0.0,-0.306300014257431,3.0,6.0,1.02199995517731,1.78999996185303
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.534361004829407,42.6319999694824,3.0,8.0,0.0,22.0,0.0,0.0,0.731000006198883,5.0,7.0,2.99799990653992,1.89999997615814
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.78847289085388,46.7098999023438,0.0,0.0,7.0,13.0,6.0,6.0,1.94640004634857,0.0,10.0,2.46600008010864,1.67999994754791
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.438376396894455,43.4654998779297,3.0,10.0,0.0,31.0,0.0,0.0,-0.66210001707077,6.0,9.0,2.40599989891052,2.33999991416931
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.758466839790344,48.9063987731934,0.0,0.0,6.0,28.0,0.0,0.0,-0.870899975299835,0.0,15.0,-1.36300003528595,1.67999994754791
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,0.0,5.0,0.0,18.0,0.0,0.0,,0.0,4.0,0.38400000333786,1.67999994754791
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,2.06554388999939,48.7392997741699,0.0,4.0,6.0,23.0,6.0,6.0,1.4371999502182,2.0,10.0,1.15499997138977,2.33999991416931
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.00988036021590233,31.9680995941162,0.0,0.0,0.0,21.0,0.0,0.0,-0.0993999987840652,0.0,8.0,0.940999984741211,1.89999997615814
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.687572658061981,62.0632019042969,2.0,2.0,6.0,26.0,12.0,12.0,-0.829200029373169,3.0,15.0,0.151999995112419,2.55999994277954
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,3.17516756057739,35.5802993774414,3.0,9.0,5.0,19.0,0.0,0.0,1.78190004825592,4.0,8.0,1.3289999961853,2.00999999046326
-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%2Fs1,0.812521934509277,63.4715995788574,3.0,3.0,17.0,44.0,6.0,6.0,0.901400029659271,2.0,24.0,7.94600009918213,3.44000005722046
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0668222531676292,30.7434997558594,0.0,0.0,0.0,19.0,0.0,0.0,-0.258500009775162,0.0,7.0,-0.532999992370605,1.78999996185303
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0669774413108826,17.423999786377,3.0,4.0,2.0,10.0,0.0,0.0,0.258799999952316,1.0,3.0,0.11599999666214,1.67999994754791
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.101187609136105,32.6370010375977,0.0,2.0,8.0,12.0,6.0,6.0,-0.31810000538826,0.0,8.0,-0.400000005960464,1.89999997615814
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.03103721141815,36.029598236084,0.0,2.0,8.0,14.0,6.0,6.0,1.01540005207062,1.0,8.0,1.06299996376038,2.11999988555908
-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%29,0.0901800915598869,56.019401550293,4.0,4.0,3.0,31.0,0.0,0.0,-0.300300002098083,2.0,14.0,1.00399994850159,1.89999997615814
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.125174432992935,29.5874004364014,5.0,7.0,1.0,19.0,0.0,0.0,0.353799998760223,2.0,6.0,1.51499998569489,2.00999999046326
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.269568651914597,39.9272994995117,0.0,3.0,7.0,19.0,6.0,6.0,-0.519200026988983,1.0,9.0,0.493000000715256,2.00999999046326
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.75244641304016,73.0833969116211,0.0,1.0,15.0,26.0,12.0,12.0,1.32379996776581,2.0,17.0,1.72500002384186,2.55999994277954
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.90992522239685,40.5060997009277,2.0,3.0,8.0,17.0,6.0,6.0,0.95389997959137,1.0,9.0,1.24399995803833,2.23000001907349
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.189747363328934,40.6617012023926,4.0,9.0,0.0,27.0,0.0,0.0,-0.435600012540817,6.0,8.0,3.88100004196167,2.23000001907349
-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%2Fs1,0.889626264572144,44.2816009521484,0.0,0.0,0.0,29.0,0.0,0.0,0.94319999217987,0.0,12.0,2.73399996757507,2.45000004768372
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0147136896848679,28.9101009368896,5.0,7.0,1.0,19.0,0.0,0.0,0.121299996972084,3.0,6.0,2.01799988746643,2.00999999046326
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.39310812950134,34.4873008728027,4.0,9.0,0.0,27.0,0.0,0.0,-1.18029999732971,6.0,8.0,2.72000002861023,2.23000001907349
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.393881767988205,44.855598449707,0.0,2.0,10.0,20.0,6.0,6.0,0.627600014209747,2.0,11.0,1.2059999704361,2.00999999046326
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,1.77369129657745,59.443000793457,2.0,6.0,7.0,30.0,6.0,6.0,1.33179998397827,4.0,13.0,1.66700005531311,2.45000004768372
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,4.11805868148804,26.2173004150391,2.0,5.0,0.0,8.0,0.0,0.0,2.02929997444153,0.0,4.0,2.46900010108948,1.35000002384186
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,1.43041598796844,63.7915992736816,0.0,0.0,14.0,24.0,12.0,12.0,1.19599997997284,2.0,15.0,1.87100005149841,2.55999994277954
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.11978721618652,23.17919921875,0.0,0.0,2.0,17.0,0.0,0.0,-1.05820000171661,0.0,7.0,0.9200000166893,2.00999999046326
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0401200912892818,30.8563995361328,6.0,7.0,0.0,20.0,0.0,0.0,-0.200299993157387,4.0,6.0,3.80100011825562,2.00999999046326
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.37136834859848,34.0391998291016,6.0,8.0,1.0,22.0,0.0,0.0,0.609399974346161,3.0,7.0,2.08400011062622,2.11999988555908
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0497736111283302,45.8223991394043,5.0,11.0,1.0,30.0,0.0,0.0,0.223100006580353,6.0,10.0,1.07200002670288,2.23000001907349
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,2.57025027275085,61.5191993713379,8.0,8.0,7.0,38.0,6.0,6.0,-1.60319995880127,7.0,15.0,4.80499982833862,2.89000010490417
-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.%2Fs1,4.95507621765137,148.869995117188,0.0,5.0,9.0,101.0,12.0,12.0,-2.2260000705719,0.0,66.0,1.69799995422363,4.65000009536743
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.23078416287899,55.9600982666016,0.0,2.0,11.0,26.0,6.0,6.0,-0.480399996042252,4.0,14.0,1.14999997615814,2.11999988555908
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,1.40327715873718,41.1623001098633,10.0,11.0,2.0,29.0,0.0,0.0,-1.1845999956131,5.0,10.0,3.67700004577637,2.45000004768372
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,2.35745310783386,61.0800018310547,2.0,5.0,12.0,30.0,6.0,6.0,1.53540003299713,6.0,16.0,1.79200005531311,2.33999991416931
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,3.09619212150574,35.3656005859375,0.0,0.0,6.0,15.0,6.0,6.0,1.75960004329681,0.0,8.0,1.32400000095367,2.11999988555908
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.891324818134308,43.9379997253418,0.0,0.0,7.0,14.0,6.0,6.0,0.944100022315979,0.0,9.0,1.47800004482269,1.78999996185303
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.196958437561989,19.2717990875244,2.0,3.0,11.0,19.0,6.0,6.0,0.443800002336502,2.0,13.0,2.28099989891052,1.78999996185303
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.710817635059357,9.99370002746582,0.0,2.0,13.0,18.0,6.0,6.0,-0.843100011348724,2.0,13.0,2.39800000190735,1.35000002384186
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.42172035574913,13.7114000320435,2.0,6.0,0.0,9.0,0.0,0.0,0.649399995803833,1.0,5.0,0.925999999046326,1.24000000953674
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.00383161008358002,32.937198638916,3.0,9.0,5.0,19.0,0.0,0.0,0.0619000010192394,4.0,8.0,0.284000009298325,1.78999996185303
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,7.30620908737183,35.2141990661621,9.0,10.0,0.0,31.0,0.0,0.0,-2.70300006866455,7.0,9.0,3.62899994850159,2.33999991416931
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.318547368049622,36.6685981750488,0.0,2.0,8.0,14.0,6.0,6.0,0.564400017261505,1.0,13.0,1.00999999046326,1.57000005245209
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.941482067108154,25.4766006469727,6.0,7.0,1.0,19.0,0.0,0.0,-0.970300018787384,4.0,6.0,2.29399991035461,2.00999999046326
-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%29,1.71767234802246,63.7770004272461,0.0,5.0,11.0,31.0,6.0,6.0,1.31060004234314,2.0,17.0,2.06800007820129,2.33999991416931
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0158508103340864,24.7532005310059,4.0,6.0,3.0,15.0,0.0,0.0,-0.125900000333786,1.0,5.0,0.680999994277954,1.67999994754791
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.164998441934586,44.2428016662598,0.0,2.0,8.0,20.0,6.0,6.0,0.406199991703033,2.0,10.0,1.2960000038147,2.11999988555908
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.033306248486042,11.7182998657227,2.0,3.0,1.0,7.0,0.0,0.0,-0.182500004768372,0.0,2.0,0.333999991416931,1.57000005245209
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.235807359218597,45.6109008789062,0.0,0.0,7.0,21.0,6.0,6.0,0.485599994659424,0.0,11.0,1.09200000762939,2.33999991416931
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.606062233448029,20.9622993469238,2.0,5.0,0.0,14.0,0.0,0.0,-0.778500020503998,2.0,4.0,-0.755999982357025,1.57000005245209
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.37921535968781,44.5749015808105,0.0,3.0,7.0,20.0,6.0,6.0,1.17439997196198,1.0,9.0,1.56099998950958,2.23000001907349
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.525480031967163,13.0840997695923,0.0,0.0,5.0,15.0,5.0,5.0,0.724900007247925,0.0,7.0,2.01200008392334,2.00999999046326
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.82710599899292,56.4434013366699,0.0,0.0,10.0,22.0,10.0,11.0,1.6813999414444,0.0,14.0,3.45799994468689,2.77999997138977
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.668960392475128,28.0611000061035,3.0,6.0,0.0,19.0,0.0,0.0,0.817900002002716,1.0,5.0,0.907000005245209,1.89999997615814
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,3.00363564491272,41.125301361084,0.0,0.0,7.0,19.0,6.0,6.0,1.73310005664825,0.0,9.0,1.51900005340576,2.23000001907349
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.25330114364624,25.2399997711182,3.0,5.0,0.0,11.0,0.0,0.0,1.50109994411469,1.0,4.0,2.03699994087219,1.57000005245209
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0272250007838011,31.6683006286621,0.0,0.0,6.0,14.0,6.0,6.0,0.165000006556511,0.0,7.0,0.351000010967255,2.00999999046326
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.094249002635479,23.117000579834,4.0,6.0,2.0,12.0,0.0,0.0,-0.307000011205673,0.0,5.0,-0.879999995231628,1.67999994754791
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.207753643393517,24.1298999786377,5.0,6.0,1.0,16.0,0.0,0.0,-0.455799996852875,2.0,5.0,1.00699996948242,1.89999997615814
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.618424952030182,49.6487007141113,0.0,3.0,9.0,22.0,6.0,6.0,0.786400020122528,2.0,11.0,0.96399998664856,2.23000001907349
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.84091019630432,18.8316993713379,3.0,10.0,0.0,12.0,0.0,0.0,1.68550002574921,2.0,9.0,2.38800001144409,1.01999998092651
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,18.1254539489746,70.5457992553711,0.0,2.0,6.0,18.0,6.0,6.0,4.25740003585815,2.0,12.0,4.25400018692017,1.89999997615814
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.525480031967163,50.4012985229492,4.0,6.0,8.0,22.0,6.0,6.0,0.724900007247925,3.0,12.0,1.28999996185303,2.33999991416931
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.33108514547348,39.2218017578125,0.0,0.0,7.0,14.0,6.0,6.0,0.575399994850159,0.0,8.0,0.901000022888184,1.89999997615814
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,5.35968780517578,51.4261016845703,0.0,0.0,7.0,13.0,6.0,6.0,2.3150999546051,0.0,11.0,3.04299998283386,1.57000005245209
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0092160003259778,34.0691986083984,0.0,0.0,0.0,20.0,0.0,0.0,0.096000000834465,0.0,9.0,-0.504000008106232,1.89999997615814
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,4.57831621170044,22.6184005737305,0.0,3.0,12.0,16.0,6.0,6.0,2.13969993591309,2.0,15.0,2.85800004005432,1.12999999523163
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,3.67718982696533,78.0609970092773,0.0,4.0,6.0,30.0,12.0,12.0,1.91760003566742,4.0,17.0,0.935999989509583,2.77999997138977
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,3.82750105857849,51.1565017700195,0.0,4.0,9.0,18.0,6.0,6.0,1.95640003681183,2.0,12.0,1.82400000095367,1.89999997615814
-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%2C1-3H3,1.08284831047058,77.7130966186523,2.0,8.0,9.0,38.0,6.0,6.0,1.04059994220734,7.0,18.0,2.22199988365173,2.55999994277954
-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-1,4.93550634384155,32.7785987854004,0.0,6.0,7.0,33.0,6.0,6.0,-2.22160005569458,2.0,15.0,0.619000017642975,1.89999997615814
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.84866881370544,69.5197982788086,0.0,0.0,7.0,13.0,6.0,6.0,1.6878000497818,0.0,10.0,3.80399990081787,1.67999994754791
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.28553915023804,20.6555995941162,2.0,4.0,0.0,8.0,0.0,0.0,1.51180005073547,1.0,3.0,1.74000000953674,1.46000003814697
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.588595867156982,46.9668998718262,2.0,3.0,9.0,21.0,6.0,6.0,0.767199993133545,3.0,11.0,1.09300005435944,2.23000001907349
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.93766403198242,69.7322006225586,0.0,2.0,14.0,24.0,12.0,12.0,1.39199995994568,2.0,15.0,0.108000002801418,2.55999994277954
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,1.59113001823425,21.9102993011475,5.0,6.0,0.0,18.0,0.0,0.0,-1.26139998435974,3.0,5.0,1.41999995708466,1.89999997615814
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0135722495615482,34.6333999633789,0.0,0.0,7.0,14.0,6.0,6.0,0.116499997675419,0.0,8.0,0.439999997615814,1.89999997615814
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.00527076004073024,28.3528003692627,3.0,8.0,5.0,16.0,0.0,0.0,0.0725999996066093,4.0,7.0,-0.175999999046326,1.67999994754791
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0596824884414673,35.1445999145508,0.0,0.0,7.0,14.0,6.0,6.0,-0.244299992918968,0.0,12.0,0.903999984264374,1.46000003814697
-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,,,5.0,5.0,8.0,35.0,0.0,0.0,,5.0,17.0,3.2720000743866,2.11999988555908
-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%2C5H2,6.1652889251709,76.7157974243164,0.0,0.0,7.0,27.0,12.0,12.0,2.48300004005432,2.0,18.0,2.26699995994568,2.45000004768372
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,1.54654097557068,37.8881988525391,9.0,10.0,1.0,28.0,0.0,0.0,-1.24360001087189,6.0,9.0,2.96700000762939,2.33999991416931
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,1.23298811912537,41.502799987793,3.0,12.0,3.0,23.0,0.0,0.0,1.11039996147156,6.0,11.0,1.38699996471405,1.67999994754791
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,13.278736114502,74.5431976318359,3.0,8.0,0.0,33.0,0.0,0.0,3.64400005340576,2.0,14.0,3.96099996566772,1.35000002384186
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.295500963926315,10.1204996109009,0.0,3.0,16.0,25.0,12.0,12.0,0.543600022792816,3.0,18.0,4.66699981689453,2.23000001907349
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.107518412172794,27.831600189209,6.0,7.0,2.0,19.0,0.0,0.0,-0.327899992465973,3.0,6.0,1.56900000572205,2.00999999046326
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,9.34463787078857,51.2977981567383,0.0,0.0,6.0,11.0,6.0,6.0,3.05690002441406,0.0,11.0,3.21300005912781,1.35000002384186
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,12.7234888076782,43.9490013122559,12.0,13.0,0.0,40.0,0.0,0.0,-3.56699991226196,10.0,12.0,5.33599996566772,2.67000007629395
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,1.16445684432983,48.6371994018555,0.0,2.0,8.0,17.0,6.0,6.0,1.07910001277924,1.0,11.0,2.12899994850159,1.78999996185303
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,1.65019714832306,41.7549018859863,3.0,11.0,5.0,25.0,0.0,0.0,1.28460001945496,6.0,10.0,0.947000026702881,2.00999999046326
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,2.77622246742249,51.1352005004883,0.0,0.0,1.0,27.0,0.0,0.0,1.66620004177094,0.0,13.0,2.53099989891052,2.33999991416931
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0244922507554293,31.7752990722656,0.0,1.0,0.0,19.0,0.0,0.0,-0.156499996781349,1.0,8.0,2.0239999294281,1.89999997615814
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.142657294869423,19.5755004882812,0.0,4.0,2.0,12.0,0.0,0.0,-0.377700001001358,0.0,3.0,-1.38499999046326,1.46000003814697
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,2.77888894081116,48.0999984741211,4.0,5.0,6.0,21.0,6.0,6.0,1.66700005531311,1.0,11.0,1.24000000953674,2.45000004768372
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,1.29686546325684,54.5499992370605,4.0,16.0,3.0,38.0,0.0,0.0,-1.13880002498627,11.0,15.0,2.63199996948242,2.33999991416931
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,1.87991523742676,67.2599029541016,0.0,2.0,15.0,25.0,12.0,12.0,1.37109994888306,3.0,16.0,1.56599998474121,2.67000007629395
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,3.54079484939575,35.1367988586426,9.0,11.0,3.0,29.0,0.0,0.0,-1.88170003890991,7.0,10.0,3.58699989318848,2.23000001907349
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.648186028003693,30.0331993103027,0.0,0.0,0.0,19.0,0.0,0.0,-0.80510002374649,0.0,7.0,-0.312000006437302,1.78999996185303
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.116758890450001,39.2047996520996,0.0,2.0,8.0,17.0,6.0,6.0,0.341699987649918,1.0,9.0,0.975000023841858,2.00999999046326
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,1.46289026737213,69.3609008789062,0.0,3.0,15.0,26.0,12.0,12.0,1.20949995517731,3.0,16.0,1.40799999237061,2.67000007629395
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.282598555088043,35.3549003601074,2.0,3.0,0.0,22.0,0.0,0.0,-0.531599998474121,2.0,9.0,-1.0460000038147,1.78999996185303
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0812250003218651,23.2810001373291,2.0,5.0,0.0,16.0,0.0,0.0,0.284999996423721,2.0,4.0,0.670000016689301,1.78999996185303
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0879122465848923,22.1889991760254,3.0,5.0,0.0,12.0,0.0,0.0,0.296499997377396,1.0,4.0,0.726000010967255,1.57000005245209
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,1.31675624847412,59.8922004699707,3.0,4.0,11.0,26.0,6.0,6.0,1.14750003814697,3.0,13.0,1.44700002670288,2.45000004768372
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,2.58309173583984,34.1161003112793,9.0,10.0,1.0,27.0,0.0,0.0,-1.60720002651215,6.0,9.0,3.69799995422363,2.33999991416931
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.055601641535759,29.6734008789062,0.0,0.0,0.0,18.0,0.0,0.0,0.235799998044968,0.0,8.0,2.71000003814697,1.89999997615814
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.419644832611084,29.3903999328613,5.0,7.0,0.0,17.0,0.0,0.0,0.647800028324127,4.0,6.0,2.81399989128113,1.78999996185303
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,4.65394306182861,29.4885005950928,4.0,6.0,2.0,12.0,0.0,0.0,2.15729999542236,2.0,5.0,2.02500009536743,1.67999994754791
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.00159201002679765,33.0279006958008,0.0,0.0,7.0,12.0,6.0,6.0,0.0399000011384487,0.0,8.0,0.455000013113022,1.67999994754791
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.326955229043961,19.4927997589111,4.0,5.0,2.0,11.0,0.0,0.0,0.571799993515015,1.0,4.0,-0.0729999989271164,1.78999996185303
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.50822961330414,36.7667007446289,0.0,0.0,6.0,14.0,6.0,6.0,1.22809994220734,0.0,8.0,1.08599996566772,1.89999997615814
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,1.1835263967514,46.8578987121582,0.0,0.0,10.0,17.0,10.0,11.0,1.08790004253387,0.0,11.0,0.874000012874603,2.33999991416931
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,4.84396076202393,50.4679985046387,3.0,4.0,7.0,25.0,6.0,6.0,2.20090007781982,1.0,11.0,2.71799993515015,2.45000004768372
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0197683591395617,32.7500991821289,2.0,9.0,3.0,21.0,0.0,0.0,0.140599995851517,5.0,8.0,0.474000006914139,1.78999996185303
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.00497025018557906,41.7619018554688,0.0,3.0,10.0,18.0,6.0,6.0,-0.0705000013113022,1.0,10.0,0.902999997138977,1.89999997615814
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,2.23084092140198,63.6052017211914,2.0,9.0,6.0,32.0,6.0,6.0,1.49360001087189,6.0,15.0,1.45899999141693,2.23000001907349
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.00247009005397558,32.0097007751465,3.0,7.0,0.0,21.0,0.0,0.0,-0.0496999993920326,2.0,6.0,1.78600001335144,2.00999999046326
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,6.57050704956055,9.5034999847412,2.0,4.0,3.0,20.0,0.0,6.0,-2.56329989433289,2.0,10.0,0.781000018119812,1.78999996185303
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,1.4976863861084,23.5671997070312,3.0,5.0,0.0,11.0,0.0,0.0,1.22379994392395,2.0,4.0,2.09800004959106,1.57000005245209
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.256947606801987,5.45039987564087,0.0,2.0,10.0,15.0,6.0,6.0,-0.506900012493134,1.0,10.0,2.57800006866455,1.67999994754791
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,1.06461119651794,29.9531002044678,7.0,8.0,1.0,22.0,0.0,0.0,-1.03180003166199,4.0,7.0,2.14499998092651,2.11999988555908
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,4.58302450180054,40.3881988525391,0.0,0.0,6.0,12.0,6.0,6.0,2.14079999923706,0.0,8.0,1.97000002861023,1.89999997615814
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.947507560253143,18.9986991882324,4.0,5.0,0.0,15.0,0.0,0.0,-0.973399996757507,2.0,4.0,0.851000010967255,1.78999996185303
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0122766401618719,39.2406005859375,0.0,2.0,10.0,16.0,6.0,6.0,-0.110799998044968,1.0,10.0,0.697000026702881,1.89999997615814
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.00839055981487036,26.2418003082275,5.0,6.0,1.0,16.0,0.0,0.0,-0.0916000008583069,2.0,5.0,0.690999984741211,1.89999997615814
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.133809641003609,42.7302017211914,2.0,7.0,4.0,29.0,0.0,0.0,-0.365799993276596,4.0,13.0,2.95799994468689,2.00999999046326
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.855995059013367,36.157398223877,0.0,2.0,8.0,14.0,6.0,6.0,0.92519998550415,1.0,9.0,0.757000029087067,2.00999999046326
-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%2C1H3,4.7489128112793,67.342399597168,10.0,10.0,7.0,44.0,6.0,6.0,-2.17919993400574,9.0,17.0,5.94299983978271,3.10999989509583
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,1.24322497844696,35.9161987304688,3.0,9.0,5.0,21.0,0.0,0.0,1.11500000953674,3.0,8.0,1.59700000286102,2.00999999046326
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,5.27253437042236,39.5197982788086,0.0,0.0,6.0,18.0,6.0,6.0,2.29620003700256,0.0,8.0,2.8659999370575,2.33999991416931
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.57577812671661,48.4429016113281,3.0,4.0,7.0,21.0,6.0,6.0,1.25530004501343,3.0,10.0,1.61300003528595,2.33999991416931
-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%29,0.413577616214752,61.6697998046875,0.0,5.0,11.0,30.0,6.0,6.0,0.643100023269653,4.0,15.0,2.27300000190735,2.23000001907349
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,2.58502078056335,35.7762985229492,9.0,10.0,1.0,28.0,0.0,0.0,-1.60780000686646,6.0,9.0,3.28299999237061,2.33999991416931
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.300632894039154,39.4080009460449,0.0,2.0,7.0,17.0,6.0,6.0,0.54830002784729,1.0,9.0,0.902999997138977,2.00999999046326
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,4.51732492446899,30.6450996398926,8.0,9.0,0.0,27.0,0.0,0.0,-2.12540006637573,6.0,8.0,3.12700009346008,2.23000001907349
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,4.60102510452271,41.1487998962402,0.0,3.0,8.0,16.0,6.0,6.0,2.14499998092651,1.0,12.0,1.75899994373322,1.89999997615814
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,2.64387607574463,49.2165985107422,2.0,2.0,6.0,24.0,6.0,6.0,1.62600004673004,2.0,10.0,3.79399991035461,2.55999994277954
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,6.2975902557373,45.1044006347656,0.0,0.0,6.0,12.0,6.0,6.0,2.50950002670288,0.0,9.0,2.54699993133545,1.78999996185303
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,2.80629515647888,53.1624984741211,2.0,5.0,7.0,26.0,6.0,6.0,1.67519998550415,3.0,11.0,2.40700006484985,2.45000004768372
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.407682240009308,39.280200958252,0.0,2.0,7.0,17.0,6.0,6.0,0.638499975204468,1.0,8.0,0.998000025749207,2.11999988555908
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.223728999495506,26.0900001525879,5.0,7.0,1.0,15.0,0.0,0.0,-0.47299998998642,2.0,6.0,0.231000006198883,1.78999996185303
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.634412229061127,7.10790014266968,0.0,2.0,10.0,16.0,6.0,6.0,-0.796500027179718,1.0,10.0,1.65299999713898,1.67999994754791
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,3.38192105293274,26.4794006347656,6.0,7.0,0.0,22.0,0.0,0.0,-1.83899998664856,4.0,6.0,1.92200005054474,2.00999999046326
-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%2Fs1,3.8734176158905,89.8181991577148,2.0,2.0,3.0,52.0,0.0,0.0,1.96809995174408,2.0,24.0,6.31599998474121,3.44000005722046
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,3.06950402259827,53.0316009521484,0.0,0.0,8.0,14.0,6.0,6.0,1.75199997425079,0.0,12.0,3.39100003242493,1.46000003814697
-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,,,2.0,8.0,6.0,37.0,6.0,6.0,,5.0,14.0,4.56099987030029,2.67000007629395
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.184212639927864,29.6931991577148,0.0,0.0,2.0,17.0,0.0,0.0,0.429199993610382,0.0,8.0,2.99699997901917,2.23000001907349
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0197121594101191,34.8385009765625,3.0,7.0,0.0,21.0,0.0,0.0,0.140400007367134,4.0,6.0,2.74300003051758,2.00999999046326
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.000445209996541962,17.4127998352051,0.0,5.0,3.0,11.0,0.0,0.0,0.0210999995470047,1.0,4.0,0.24099999666214,1.57000005245209
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.75022029876709,45.407299041748,0.0,0.0,7.0,22.0,6.0,6.0,2.17950010299683,0.0,10.0,1.70000004768372,2.33999991416931
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.135350406169891,24.4908008575439,5.0,6.0,2.0,14.0,0.0,0.0,0.367900013923645,1.0,5.0,0.386999994516373,1.89999997615814
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0180364903062582,24.4582996368408,4.0,6.0,1.0,16.0,0.0,0.0,-0.134299993515015,2.0,5.0,1.44900000095367,1.89999997615814
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.464305967092514,10.3273000717163,0.0,3.0,12.0,18.0,6.0,6.0,-0.681400001049042,2.0,12.0,1.19200003147125,1.67999994754791
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.101124003529549,43.6360015869141,2.0,2.0,7.0,20.0,6.0,6.0,0.317999988794327,1.0,9.0,1.39100003242493,2.23000001907349
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.255631357431412,29.3173007965088,6.0,7.0,2.0,19.0,0.0,0.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.00999999046326
-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%2C1-2H3,15.8834133148193,92.4509963989258,2.0,11.0,6.0,34.0,6.0,6.0,3.98539996147156,8.0,18.0,4.23000001907349,1.89999997615814
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.706104099750519,32.5612983703613,0.0,0.0,7.0,13.0,6.0,6.0,0.840300023555756,0.0,7.0,0.94599997997284,2.00999999046326
-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,13.7003622055054,73.6714019775391,12.0,16.0,2.0,42.0,0.0,0.0,3.7014000415802,7.0,15.0,4.28999996185303,3.0
-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%2C9H2,8.86669731140137,137.143600463867,0.0,4.0,6.0,33.0,6.0,6.0,2.97769999504089,3.0,18.0,3.79500007629395,2.23000001907349
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,5.32594060897827,28.8584003448486,4.0,6.0,4.0,16.0,0.0,0.0,2.30780005455017,1.0,5.0,2.74000000953674,2.11999988555908
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.30969226360321,23.1618003845215,0.0,0.0,0.0,15.0,0.0,0.0,-0.556500017642975,0.0,6.0,0.0209999997168779,1.67999994754791
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,1.02697956562042,77.3302001953125,3.0,7.0,9.0,42.0,6.0,6.0,-1.01339995861053,9.0,19.0,1.1710000038147,2.45000004768372
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0571210011839867,9.17969989776611,0.0,2.0,11.0,16.0,6.0,6.0,-0.238999992609024,2.0,11.0,2.33400011062622,1.78999996185303
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.2943160533905,40.0862007141113,2.0,2.0,6.0,18.0,6.0,6.0,1.51470005512238,1.0,8.0,2.93799996376038,2.33999991416931
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.255631357431412,29.3173007965088,6.0,7.0,2.0,19.0,0.0,0.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.00999999046326
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0519384108483791,33.1856002807617,2.0,3.0,0.0,22.0,0.0,0.0,0.227899998426437,2.0,8.0,1.84599995613098,1.78999996185303
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,1.43448531627655,20.7954998016357,3.0,5.0,0.0,14.0,0.0,0.0,-1.19770002365112,1.0,4.0,-0.814999997615814,1.57000005245209
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,9.68703365325928,40.2053985595703,6.0,8.0,4.0,22.0,0.0,0.0,3.11240005493164,1.0,7.0,3.12800002098083,2.33999991416931
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,1.02941310405731,43.5992012023926,0.0,0.0,8.0,14.0,6.0,6.0,1.01460003852844,0.0,10.0,2.23699998855591,1.67999994754791
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,1.78302609920502,47.8559989929199,2.0,3.0,7.0,23.0,6.0,6.0,1.33529996871948,2.0,10.0,1.81299996376038,2.33999991416931
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,1.28867900371552,59.1324005126953,10.0,18.0,3.0,44.0,0.0,0.0,-1.13520002365112,13.0,17.0,3.76999998092651,2.55999994277954
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0108576398342848,16.9463996887207,3.0,5.0,2.0,7.0,0.0,0.0,0.10419999808073,0.0,4.0,-0.657000005245209,1.57000005245209
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.728291571140289,42.521800994873,0.0,0.0,2.0,25.0,0.0,0.0,-0.853399991989136,0.0,13.0,1.84200000762939,2.45000004768372
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.486785292625427,8.50139999389648,0.0,3.0,9.0,14.0,6.0,6.0,0.697700023651123,1.0,10.0,2.77900004386902,1.67999994754791
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.00272484007291496,12.72350025177,0.0,2.0,10.0,16.0,6.0,6.0,-0.0522000007331371,1.0,11.0,1.74899995326996,1.57000005245209
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0197683591395617,15.2531995773315,2.0,4.0,3.0,9.0,0.0,0.0,-0.140599995851517,0.0,3.0,0.577000021934509,1.46000003814697
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.674040973186493,42.3512992858887,0.0,2.0,9.0,15.0,6.0,6.0,0.82099997997284,1.0,10.0,1.35500001907349,1.89999997615814
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,8.94608116149902,38.1258010864258,10.0,11.0,0.0,34.0,0.0,0.0,-2.9909999370575,8.0,10.0,4.19799995422363,2.45000004768372
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.716562271118164,31.2717990875244,8.0,9.0,2.0,23.0,0.0,0.0,-0.846499979496002,4.0,8.0,2.35999989509583,2.23000001907349
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.00988036021590233,31.9680995941162,0.0,0.0,0.0,21.0,0.0,0.0,-0.0993999987840652,0.0,8.0,0.940999984741211,1.89999997615814
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0402804911136627,4.5048999786377,0.0,3.0,16.0,25.0,12.0,12.0,-0.200699999928474,3.0,17.0,4.78200006484985,2.33999991416931
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0495062507688999,27.1746006011963,5.0,7.0,2.0,17.0,0.0,0.0,0.222499996423721,1.0,6.0,0.763000011444092,2.00999999046326
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,1.59516894817352,20.6562004089355,4.0,5.0,0.0,16.0,0.0,0.0,-1.26300001144409,2.0,4.0,0.783999979496002,1.78999996185303
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,5.33055734634399,46.0242004394531,0.0,0.0,6.0,12.0,6.0,6.0,2.30879998207092,0.0,8.0,2.32200002670288,1.89999997615814
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.51609855890274,45.6068992614746,0.0,3.0,0.0,5.0,0.0,0.0,0.718400001525879,0.0,3.0,3.68799996376038,1.24000000953674
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,1.26202750205994,23.8766002655029,2.0,6.0,3.0,9.0,0.0,0.0,1.12339997291565,1.0,5.0,0.976999998092651,1.24000000953674
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.301950246095657,32.9366989135742,0.0,0.0,0.0,21.0,0.0,0.0,-0.549499988555908,0.0,8.0,0.34400001168251,1.89999997615814
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,2.96390652656555,41.8714981079102,5.0,9.0,0.0,28.0,0.0,0.0,1.72160005569458,2.0,8.0,2.77500009536743,2.23000001907349
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.00214368989691138,44.2785987854004,0.0,2.0,10.0,19.0,6.0,6.0,-0.0463000014424324,2.0,11.0,0.58899998664856,2.00999999046326
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,2.62828946113586,49.1105003356934,0.0,3.0,9.0,19.0,6.0,6.0,1.62119996547699,1.0,11.0,1.21899998188019,2.00999999046326
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.52185487747192,43.8017997741699,0.0,0.0,6.0,21.0,6.0,6.0,2.74259996414185,0.0,9.0,3.25799989700317,2.45000004768372
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,1.1972736120224,35.3437995910645,3.0,9.0,5.0,21.0,0.0,0.0,1.09420001506805,4.0,8.0,1.61099994182587,2.00999999046326
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,1.36960208415985,33.9734001159668,6.0,10.0,3.0,26.0,0.0,0.0,-1.17030000686646,6.0,9.0,2.72900009155273,2.11999988555908
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.00868623983114958,5.77159976959229,0.0,3.0,12.0,16.0,6.0,6.0,-0.0931999981403351,2.0,12.0,2.5699999332428,1.46000003814697
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,2.28856372833252,29.534200668335,3.0,5.0,0.0,11.0,0.0,0.0,1.51279997825623,2.0,4.0,2.7739999294281,1.57000005245209
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.534214794635773,36.9365997314453,2.0,3.0,8.0,16.0,6.0,6.0,-0.73089998960495,1.0,9.0,-0.24600000679493,2.00999999046326
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.233965694904327,18.8031997680664,0.0,0.0,3.0,11.0,0.0,0.0,-0.483700007200241,0.0,5.0,0.757000029087067,1.78999996185303
-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%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.22399997711182,2.77999997138977
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,1.11957561969757,46.7025985717773,0.0,4.0,11.0,19.0,6.0,6.0,1.05809998512268,2.0,12.0,0.310999989509583,2.11999988555908
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,3.3441436290741,51.3498992919922,2.0,16.0,10.0,31.0,0.0,0.0,1.8286999464035,9.0,15.0,1.37399995326996,1.67999994754791
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,1.03836095333099,39.847900390625,0.0,3.0,7.0,17.0,6.0,6.0,1.01900005340576,1.0,12.0,1.32000005245209,1.67999994754791
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.47300505638123,47.6445007324219,0.0,3.0,9.0,16.0,6.0,6.0,1.86360001564026,1.0,11.0,1.90900003910065,1.78999996185303
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.950625002384186,17.7446002960205,3.0,4.0,0.0,13.0,0.0,0.0,-0.975000023841858,1.0,3.0,0.215000003576279,1.67999994754791
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,2.74034905433655,41.5595016479492,0.0,0.0,7.0,16.0,6.0,6.0,1.6554000377655,0.0,9.0,1.49300003051758,2.00999999046326
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.57954621315002,9.67249965667725,0.0,2.0,11.0,17.0,6.0,6.0,-1.25680005550385,1.0,11.0,1.54799997806549,1.57000005245209
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,1.40896904468536,16.2110996246338,2.0,4.0,0.0,11.0,0.0,0.0,-1.18700003623962,1.0,3.0,-1.27499997615814,1.46000003814697
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,2.75427222251892,55.3855018615723,4.0,6.0,6.0,28.0,6.0,6.0,1.65960001945496,3.0,12.0,2.61899995803833,2.55999994277954
-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%2C1-2H3,0.910116016864777,55.6199989318848,4.0,16.0,8.0,36.0,0.0,0.0,-0.953999996185303,10.0,15.0,2.92600011825562,2.33999991416931
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.68304395675659,60.3110008239746,4.0,17.0,5.0,44.0,0.0,0.0,-1.63800001144409,12.0,16.0,3.35999989509583,2.23000001907349
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0837523564696312,48.3367004394531,4.0,5.0,7.0,25.0,6.0,6.0,0.289400011301041,4.0,11.0,2.61700010299683,2.45000004768372
-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%29,3.32734084129333,62.086799621582,0.0,6.0,10.0,24.0,6.0,6.0,1.82410001754761,2.0,14.0,2.31599998474121,1.89999997615814
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0536385588347912,40.9931983947754,2.0,2.0,6.0,20.0,6.0,6.0,-0.231600001454353,1.0,9.0,0.785000026226044,2.23000001907349
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.875721633434296,26.4787998199463,4.0,6.0,0.0,14.0,0.0,0.0,0.935800015926361,3.0,5.0,2.45600008964539,1.67999994754791
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,2.38795208930969,38.0587005615234,0.0,0.0,0.0,25.0,0.0,0.0,1.54530000686646,0.0,9.0,2.27999997138977,2.23000001907349
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,3.11381316184998,20.7801990509033,3.0,5.0,0.0,15.0,0.0,0.0,-1.76460003852844,2.0,4.0,-0.984000027179718,1.57000005245209
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.306362241506577,8.33619976043701,0.0,2.0,13.0,17.0,6.0,6.0,-0.55349999666214,2.0,13.0,2.46499991416931,1.35000002384186
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.00214368989691138,44.2785987854004,0.0,2.0,10.0,19.0,6.0,6.0,-0.0463000014424324,2.0,11.0,1.01800000667572,2.00999999046326
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,6.10682964324951,42.8508987426758,12.0,13.0,1.0,36.0,0.0,0.0,-2.47119998931885,9.0,12.0,5.40500020980835,2.67000007629395
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.00217155995778739,2.88579988479614,0.0,3.0,9.0,14.0,6.0,6.0,-0.0465999990701675,1.0,9.0,2.89400005340576,1.78999996185303
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.06523036956787,32.6320991516113,5.0,8.0,2.0,20.0,0.0,0.0,1.0320999622345,1.0,7.0,1.05999994277954,2.11999988555908
-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,,,5.0,5.0,8.0,34.0,0.0,0.0,,4.0,16.0,2.61400008201599,2.00999999046326
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.534068644046783,55.9019012451172,0.0,0.0,12.0,21.0,12.0,12.0,0.730799973011017,1.0,13.0,1.79499995708466,2.55999994277954
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,4.52412891387939,29.3910007476807,7.0,8.0,0.0,25.0,0.0,0.0,-2.12700009346008,5.0,7.0,2.4909999370575,2.11999988555908
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,2.30493116378784,25.2765998840332,3.0,5.0,2.0,9.0,0.0,0.0,1.51820003986359,1.0,4.0,2.09899997711182,1.57000005245209
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0116208400577307,48.7551002502441,0.0,2.0,10.0,22.0,6.0,6.0,-0.107799999415874,2.0,12.0,1.19900000095367,2.11999988555908
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.165160953998566,51.812801361084,0.0,2.0,10.0,19.0,6.0,6.0,0.406399995088577,2.0,12.0,1.34200000762939,1.89999997615814
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,2.28070402145386,67.9163970947266,0.0,3.0,16.0,26.0,12.0,12.0,1.51020002365112,3.0,17.0,2.125,2.55999994277954
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.764050781726837,39.8465003967285,0.0,0.0,7.0,17.0,6.0,6.0,0.874100029468536,0.0,10.0,1.067999958992,2.23000001907349
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.426539599895477,38.7876014709473,0.0,0.0,7.0,17.0,6.0,6.0,0.65310001373291,0.0,8.0,0.926999986171722,2.11999988555908
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.00861184019595385,44.9351005554199,0.0,4.0,11.0,20.0,6.0,6.0,0.092799998819828,2.0,12.0,0.936999976634979,1.89999997615814
-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%29,6.51474571228027,63.434398651123,0.0,5.0,10.0,32.0,6.0,6.0,2.5524001121521,3.0,15.0,3.13299989700317,2.45000004768372
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0589518398046494,44.0559005737305,2.0,3.0,9.0,19.0,6.0,6.0,-0.242799997329712,1.0,10.0,0.119000002741814,2.11999988555908
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0743652880191803,49.567699432373,2.0,5.0,10.0,23.0,6.0,6.0,0.272700011730194,3.0,12.0,0.601000010967255,2.11999988555908
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.255328088998795,14.7952995300293,0.0,2.0,11.0,16.0,6.0,6.0,0.505299985408783,2.0,12.0,2.4300000667572,1.67999994754791
-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,,,0.0,3.0,9.0,15.0,6.0,6.0,,1.0,9.0,2.18499994277954,1.89999997615814
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.971604466438293,22.3290004730225,4.0,5.0,0.0,16.0,0.0,0.0,-0.985700011253357,1.0,4.0,0.675000011920929,1.78999996185303
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0571210011839867,9.17969989776611,0.0,2.0,11.0,16.0,6.0,6.0,-0.238999992609024,2.0,11.0,2.54500007629395,1.78999996185303
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,6.69360399246216,44.6702003479004,0.0,0.0,6.0,15.0,6.0,6.0,2.58719992637634,0.0,9.0,2.36199998855591,2.00999999046326
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,4.2435998916626,54.6547012329102,2.0,3.0,8.0,17.0,6.0,6.0,2.05999994277954,1.0,12.0,2.34200000762939,1.89999997615814
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,3.59405755996704,38.6879005432129,10.0,11.0,1.0,31.0,0.0,0.0,-1.89579999446869,7.0,10.0,3.85199999809265,2.45000004768372
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.317081600427628,39.8176002502441,0.0,3.0,10.0,17.0,6.0,6.0,0.563099980354309,1.0,10.0,1.31400001049042,1.89999997615814
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0999824404716492,15.0410003662109,3.0,4.0,2.0,8.0,0.0,0.0,0.316199988126755,0.0,3.0,-0.231000006198883,1.67999994754791
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.821379661560059,47.6234016418457,2.0,5.0,10.0,22.0,6.0,6.0,0.906300008296967,3.0,12.0,1.65199995040894,2.11999988555908
-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%2Fs1,6.27151870727539,89.8442993164062,5.0,7.0,2.0,55.0,0.0,0.0,2.50430011749268,4.0,22.0,7.24399995803833,3.54999995231628
-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,,,0.0,4.0,7.0,25.0,6.0,6.0,,1.0,10.0,3.46499991416931,2.23000001907349
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,1.18265628814697,38.6932983398438,2.0,3.0,0.0,24.0,0.0,0.0,-1.08749997615814,2.0,9.0,-1.30900001525879,1.78999996185303
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,13.2059564590454,50.6963996887207,4.0,10.0,4.0,10.0,0.0,0.0,3.6340000629425,1.0,9.0,4.4520001411438,1.24000000953674
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,5.20843696594238,55.1688003540039,3.0,7.0,6.0,25.0,6.0,6.0,2.28220009803772,4.0,13.0,1.80599999427795,2.45000004768372
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0943718403577805,17.6046009063721,2.0,4.0,0.0,9.0,0.0,0.0,0.307200014591217,1.0,3.0,0.266000002622604,1.46000003814697
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.96953153610229,30.9557991027832,0.0,0.0,6.0,12.0,6.0,6.0,1.40339994430542,0.0,6.0,2.08200001716614,2.11999988555908
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.83296251296997,55.1638984680176,0.0,0.0,7.0,13.0,6.0,6.0,2.19840002059937,0.0,10.0,2.99399995803833,1.67999994754791
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,4.6302433013916,64.8173980712891,0.0,2.0,14.0,24.0,12.0,12.0,2.15179991722107,2.0,15.0,2.26600003242493,2.77999997138977
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.266565680503845,35.464900970459,6.0,10.0,3.0,26.0,0.0,0.0,-0.516300022602081,6.0,9.0,2.62400007247925,2.11999988555908
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,7.0639009475708,46.7944984436035,3.0,9.0,0.0,27.0,0.0,0.0,2.65779995918274,2.0,8.0,3.41100001335144,2.23000001907349
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0262764096260071,56.0421981811523,0.0,4.0,13.0,26.0,6.0,6.0,-0.162100002169609,4.0,15.0,0.460999995470047,2.00999999046326
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,1.03571331501007,26.4020004272461,6.0,8.0,3.0,20.0,0.0,0.0,-1.01769995689392,4.0,7.0,1.87999999523163,1.89999997615814
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.606996834278107,28.2206993103027,5.0,7.0,0.0,21.0,0.0,0.0,-0.779100000858307,2.0,6.0,1.51699995994568,2.00999999046326
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,2.40064024925232,24.8218994140625,6.0,7.0,0.0,21.0,0.0,0.0,-1.54939997196198,4.0,6.0,1.9889999628067,2.00999999046326
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0737122520804405,21.706600189209,2.0,6.0,3.0,14.0,0.0,0.0,0.271499991416931,2.0,5.0,0.663999974727631,1.67999994754791
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.23078416287899,25.8570003509521,4.0,6.0,1.0,16.0,0.0,0.0,0.480399996042252,1.0,5.0,0.731000006198883,1.89999997615814
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.33888041973114,35.7252006530762,0.0,5.0,6.0,33.0,6.0,6.0,-1.1570999622345,1.0,17.0,-0.279000014066696,1.78999996185303
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.00125315994955599,14.8741998672485,0.0,4.0,12.0,20.0,6.0,6.0,-0.0353999994695187,3.0,13.0,2.2409999370575,1.78999996185303
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.58911240100861,35.0635986328125,7.0,9.0,0.0,27.0,0.0,0.0,-1.26059997081757,5.0,8.0,2.85500001907349,2.23000001907349
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,6.10979509353638,44.511100769043,12.0,13.0,1.0,37.0,0.0,0.0,-2.47180008888245,9.0,12.0,4.98999977111816,2.67000007629395
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,3.48120975494385,55.3163986206055,4.0,5.0,7.0,28.0,6.0,6.0,1.86580002307892,2.0,12.0,3.28699994087219,2.55999994277954
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,6.12859535217285,48.9906005859375,2.0,2.0,8.0,19.0,6.0,6.0,2.47560000419617,2.0,10.0,2.72199988365173,2.33999991416931
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.54853141307831,62.1787986755371,0.0,2.0,9.0,14.0,6.0,6.0,1.24440002441406,0.0,11.0,2.42199993133545,1.78999996185303
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,1.03836095333099,39.847900390625,0.0,3.0,7.0,17.0,6.0,6.0,1.01900005340576,1.0,12.0,1.32000005245209,1.67999994754791
-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%2C1-2H3,18.5795478820801,75.2729034423828,4.0,4.0,13.0,29.0,6.0,6.0,-4.31040000915527,4.0,17.0,4.0939998626709,1.78999996185303
-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,0.413191825151443,22.4853992462158,0.0,0.0,6.0,26.0,6.0,6.0,-0.642799973487854,2.0,13.0,3.64199995994568,2.23000001907349
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.18034744262695,17.8686008453369,2.0,4.0,0.0,12.0,0.0,0.0,-1.47660005092621,1.0,3.0,-1.34200000762939,1.46000003814697
-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%2C1-2H3,13.5306262969971,95.1718978881836,3.0,3.0,7.0,33.0,12.0,12.0,3.67840003967285,2.0,22.0,4.97800016403198,2.45000004768372
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.35536158084869,32.1264991760254,0.0,0.0,0.0,13.0,0.0,0.0,1.16419994831085,0.0,6.0,2.30599999427795,1.67999994754791
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,4.233717918396,44.9324989318848,0.0,1.0,8.0,16.0,6.0,6.0,2.0576000213623,0.0,10.0,1.63699996471405,2.11999988555908
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,3.03735184669495,25.2621994018555,2.0,5.0,2.0,6.0,0.0,0.0,1.74279999732971,0.0,4.0,2.64199995994568,1.35000002384186
-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%29,1.98584461212158,63.4287986755371,0.0,5.0,11.0,31.0,6.0,6.0,1.40919995307922,3.0,15.0,1.86500000953674,2.23000001907349
-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%2C1-2H3,0.499707609415054,16.86669921875,0.0,0.0,0.0,13.0,0.0,0.0,-0.706900000572205,0.0,5.0,0.526000022888184,1.78999996185303
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0277555603533983,49.0793991088867,3.0,4.0,9.0,22.0,6.0,6.0,-0.166600003838539,2.0,11.0,0.372000008821487,2.23000001907349
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0154256401583552,21.5445995330811,3.0,5.0,0.0,15.0,0.0,0.0,0.124200001358986,1.0,4.0,0.578999996185303,1.78999996185303
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.568817615509033,52.0564002990723,3.0,10.0,0.0,28.0,0.0,0.0,0.754199981689453,7.0,9.0,3.71399998664856,2.11999988555908
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.079185962677002,27.3862991333008,0.0,0.0,6.0,11.0,6.0,6.0,-0.281399995088577,0.0,6.0,-0.0410000011324883,1.89999997615814
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,2.40560102462769,23.5678005218506,5.0,6.0,0.0,19.0,0.0,0.0,-1.55099999904633,3.0,5.0,1.35300004482269,1.89999997615814
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,4.8651123046875,29.6690998077393,3.0,6.0,0.0,11.0,0.0,0.0,2.2056999206543,2.0,5.0,2.37899994850159,1.46000003814697
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.221276164054871,45.0168991088867,3.0,3.0,7.0,22.0,6.0,6.0,0.470400005578995,2.0,10.0,2.37100005149841,2.33999991416931
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0189612898975611,27.659200668335,0.0,2.0,13.0,21.0,6.0,6.0,0.137700006365776,3.0,15.0,1.36099994182587,1.57000005245209
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.00732231140137,46.9721984863281,0.0,2.0,9.0,14.0,6.0,6.0,1.41680002212524,0.0,11.0,1.52999997138977,1.78999996185303
-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%29,2.88490223884583,58.6402015686035,3.0,5.0,9.0,22.0,6.0,6.0,1.6985000371933,2.0,13.0,2.10400009155273,2.00999999046326
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,3.37603878974915,27.7334995269775,7.0,8.0,0.0,24.0,0.0,0.0,-1.83739995956421,5.0,7.0,2.55800008773804,2.11999988555908
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,1.66952240467072,53.7331008911133,0.0,0.0,12.0,21.0,6.0,6.0,1.29209995269775,0.0,14.0,0.672999978065491,2.45000004768372
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,4.58302450180054,40.3881988525391,0.0,0.0,6.0,12.0,6.0,6.0,2.14079999923706,0.0,8.0,1.97000002861023,1.89999997615814
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,10.7518405914307,41.0373992919922,11.0,12.0,0.0,37.0,0.0,0.0,-3.27900004386902,9.0,11.0,4.76700019836426,2.55999994277954
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,1.6741771697998,40.8736000061035,0.0,2.0,8.0,14.0,6.0,6.0,1.29390001296997,1.0,10.0,1.12300002574921,1.89999997615814
-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,,,5.0,5.0,8.0,34.0,0.0,0.0,,4.0,16.0,3.06900000572205,2.00999999046326
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,3.09443283081055,62.1861000061035,0.0,0.0,13.0,23.0,12.0,12.0,1.75909996032715,2.0,14.0,2.16300010681152,2.67000007629395
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.20017886161804,57.7097015380859,6.0,7.0,8.0,33.0,6.0,6.0,-1.48329997062683,6.0,14.0,3.05200004577637,2.55999994277954
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,5.35968780517578,51.4261016845703,0.0,0.0,7.0,13.0,6.0,6.0,2.3150999546051,0.0,11.0,3.04299998283386,1.57000005245209
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.311363995075226,37.1136016845703,3.0,11.0,3.0,23.0,0.0,0.0,0.558000028133392,6.0,10.0,1.18900001049042,1.78999996185303
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.831196904182434,42.168701171875,0.0,1.0,9.0,19.0,6.0,6.0,0.911700010299683,0.0,11.0,0.25,2.00999999046326
-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%29,0.0541492886841297,58.051399230957,4.0,5.0,8.0,34.0,0.0,0.0,-0.232700005173683,4.0,16.0,3.06900000572205,2.11999988555908
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,2.99255394935608,41.6621017456055,4.0,11.0,3.0,30.0,0.0,0.0,-1.72990000247955,7.0,10.0,2.31599998474121,2.23000001907349
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.6153359413147,21.364200592041,0.0,3.0,0.0,5.0,0.0,0.0,1.6172000169754,0.0,3.0,2.07399988174438,1.24000000953674
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.524320781230927,59.8418006896973,2.0,5.0,10.0,29.0,6.0,6.0,0.72409999370575,4.0,14.0,2.15799999237061,2.33999991416931
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,2.85238313674927,40.2163009643555,0.0,1.0,8.0,16.0,6.0,6.0,1.68889999389648,0.0,9.0,1.48199999332428,2.23000001907349
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,1.65276730060577,45.9776000976562,3.0,8.0,0.0,22.0,0.0,0.0,1.28559994697571,3.0,7.0,2.87599992752075,1.89999997615814
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,1.26832640171051,38.212100982666,0.0,3.0,9.0,16.0,6.0,6.0,1.12619996070862,1.0,9.0,1.38800001144409,2.00999999046326
-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%29,0.860256254673004,37.1203994750977,2.0,5.0,10.0,32.0,6.0,6.0,-0.927500009536743,3.0,16.0,,1.78999996185303
-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%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.43499994277954,2.77999997138977
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.118542492389679,24.4801998138428,0.0,0.0,0.0,16.0,0.0,0.0,-0.344300001859665,0.0,6.0,-0.174999997019768,1.67999994754791
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0711288899183273,36.8862991333008,2.0,2.0,6.0,17.0,6.0,6.0,-0.266699999570847,1.0,8.0,0.39300000667572,2.11999988555908
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.89906930923462,30.9454002380371,2.0,6.0,2.0,6.0,0.0,0.0,2.42880010604858,0.0,5.0,3.02600002288818,1.24000000953674
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.209306254982948,49.2346000671387,5.0,5.0,6.0,27.0,6.0,6.0,0.457500010728836,4.0,11.0,4.64499998092651,2.67000007629395
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,1.65559685230255,36.8432998657227,0.0,0.0,7.0,16.0,6.0,6.0,1.28670001029968,0.0,8.0,1.12699997425079,2.11999988555908
-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%2C14H2,0.0982822477817535,71.4662017822266,0.0,3.0,17.0,28.0,12.0,12.0,0.313499987125397,3.0,18.0,1.42200005054474,2.45000004768372
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,1.77902245521545,50.815601348877,4.0,10.0,0.0,28.0,0.0,0.0,1.33379995822906,7.0,9.0,3.71399998664856,2.11999988555908
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.391500502824783,32.7098999023438,3.0,9.0,5.0,19.0,0.0,0.0,0.625699996948242,4.0,8.0,0.00499999988824129,1.78999996185303
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,1.84334933757782,52.703498840332,0.0,2.0,9.0,15.0,6.0,6.0,1.35769999027252,1.0,11.0,2.28399991989136,1.78999996185303
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.434808373451233,42.0397987365723,0.0,0.0,7.0,14.0,6.0,6.0,0.65939998626709,0.0,8.0,1.07700002193451,1.89999997615814
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.75616073608398,30.7637996673584,2.0,6.0,0.0,8.0,0.0,0.0,2.39919996261597,1.0,5.0,2.57599997520447,1.24000000953674
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,2.62699270248413,48.8568992614746,0.0,2.0,7.0,23.0,6.0,6.0,1.62080001831055,1.0,10.0,1.95299994945526,2.33999991416931
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.946145296096802,40.3573989868164,0.0,10.0,6.0,20.0,0.0,0.0,0.972699999809265,3.0,9.0,1.63300001621246,1.46000003814697
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.67834043502808,41.2440986633301,0.0,3.0,8.0,17.0,6.0,6.0,1.91789996623993,2.0,12.0,1.52100002765656,1.89999997615814
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,1.46168100833893,37.2775001525879,0.0,0.0,7.0,13.0,6.0,6.0,1.20899999141693,0.0,8.0,1.31200003623962,1.89999997615814
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.599385619163513,40.8443984985352,10.0,10.0,2.0,28.0,0.0,0.0,0.774200022220612,7.0,9.0,5.2979998588562,2.55999994277954
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.961772501468658,34.3196983337402,3.0,5.0,5.0,25.0,0.0,0.0,-0.980700016021729,3.0,11.0,2.36100006103516,2.23000001907349
-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%2C1-3H3,7.46218490600586,85.1666030883789,3.0,4.0,15.0,37.0,12.0,12.0,2.73169994354248,4.0,20.0,3.33800005912781,3.10999989509583
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.35319247841835,28.1501998901367,4.0,8.0,3.0,20.0,0.0,0.0,-0.594299972057343,4.0,7.0,1.59099996089935,1.89999997615814
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.417186796665192,38.882999420166,0.0,0.0,8.0,14.0,6.0,6.0,0.645900011062622,0.0,9.0,1.6599999666214,1.78999996185303
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.220430254936218,38.6699981689453,0.0,2.0,6.0,17.0,6.0,6.0,0.469500005245209,1.0,8.0,0.526000022888184,2.11999988555908
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.403352022171021,34.4981002807617,5.0,8.0,0.0,24.0,0.0,0.0,0.63510000705719,2.0,7.0,1.69400000572205,2.11999988555908
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.21206140518188,22.4529991149902,3.0,5.0,0.0,15.0,0.0,0.0,-1.48730003833771,1.0,4.0,-0.882000029087067,1.57000005245209
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.584613144397736,52.3466987609863,2.0,2.0,8.0,25.0,0.0,0.0,0.764599978923798,2.0,13.0,-0.247999995946884,1.78999996185303
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.0723078250885,45.4620018005371,0.0,2.0,8.0,14.0,6.0,6.0,1.75279998779297,1.0,10.0,1.58399999141693,1.89999997615814
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.32549166679382,41.2200012207031,3.0,4.0,6.0,21.0,6.0,6.0,-1.15129995346069,3.0,10.0,-0.381000012159348,2.11999988555908
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.15111446380615,16.4382991790771,0.0,2.0,0.0,5.0,0.0,0.0,1.07290005683899,0.0,2.0,1.51900005340576,1.35000002384186
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,3.64733600616455,44.9924011230469,2.0,8.0,0.0,22.0,0.0,0.0,1.90980005264282,5.0,7.0,2.99799990653992,1.89999997615814
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0792422518134117,34.8680000305176,2.0,8.0,0.0,23.0,0.0,0.0,0.28150001168251,4.0,7.0,0.200000002980232,1.89999997615814
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.667652428150177,104.348098754883,0.0,3.0,9.0,14.0,6.0,6.0,0.817099988460541,1.0,10.0,2.72399997711182,1.67999994754791
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,1.69598531723022,29.8971996307373,4.0,7.0,1.0,19.0,0.0,0.0,1.30229997634888,1.0,6.0,0.931999981403351,2.00999999046326
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.293655604124069,60.4365997314453,0.0,2.0,11.0,29.0,6.0,6.0,-0.541899979114532,4.0,15.0,1.3309999704361,2.23000001907349
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,7.61649608612061,47.4226989746094,13.0,14.0,1.0,40.0,0.0,0.0,-2.75979995727539,10.0,13.0,5.55900001525879,2.77999997138977
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,1.10124039649963,23.4437999725342,6.0,6.0,0.0,20.0,0.0,0.0,-1.04939997196198,3.0,5.0,3.75399994850159,2.11999988555908
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,9.88976669311523,54.5499992370605,0.0,2.0,6.0,15.0,6.0,6.0,3.14479994773865,1.0,11.0,2.80200004577637,1.78999996185303
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.283662766218185,53.7678985595703,2.0,14.0,9.0,27.0,0.0,0.0,0.532599985599518,5.0,13.0,0.953999996185303,1.46000003814697
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.845848083496094,68.782096862793,0.0,2.0,14.0,23.0,12.0,12.0,0.919700026512146,2.0,16.0,0.896000027656555,2.45000004768372
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.939542472362518,43.7625007629395,0.0,0.0,1.0,27.0,0.0,0.0,0.969299972057343,0.0,12.0,2.12700009346008,2.45000004768372
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0427248887717724,34.5055999755859,0.0,0.0,7.0,14.0,6.0,6.0,0.206699997186661,0.0,7.0,0.535000026226044,2.00999999046326
\ No newline at end of file
+SMILES,nAromBond,nB,nAtomLC,nAtom,MLogP,XLogP,ALogp2,nAtomLAC,ALogP,nRotB,naAromAtom,nAtomP,AMR
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,6.0,13.0,3.0,32.0,2.67000007629395,2.83299994468689,0.924097716808319,3.0,0.961300015449524,2.0,6.0,7.0,60.601001739502
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,11.0,0.0,18.0,2.55999994277954,3.22399997711182,3.7939248085022,0.0,1.94780004024506,0.0,10.0,10.0,49.1528015136719
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,12.0,21.0,6.0,29.0,2.33999991416931,3.36500000953674,16.7772159576416,2.0,4.09600019454956,3.0,12.0,6.0,94.7104034423828
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,8.0,9.0,26.0,2.23000001907349,4.93900012969971,0.602641701698303,8.0,-0.776300013065338,6.0,0.0,0.0,36.6795997619629
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,6.0,12.0,2.0,17.0,1.67999994754791,1.37100005149841,0.489020496606827,0.0,-0.699299991130829,2.0,6.0,12.0,11.7442998886108
+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%29,6.0,18.0,2.0,29.0,2.23000001907349,2.11100006103516,0.00708964001387358,2.0,0.0842000022530556,2.0,6.0,8.0,64.2021026611328
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,6.0,10.0,3.0,20.0,2.33999991416931,1.98300004005432,2.80026745796204,3.0,1.67340004444122,2.0,6.0,7.0,46.2430000305176
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,6.0,12.0,3.0,22.0,2.11999988555908,1.01199996471405,0.0416568107903004,2.0,0.204099997878075,3.0,6.0,10.0,48.5723991394043
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,7.0,0.0,19.0,2.00999999046326,1.3289999961853,3.80523037910461,0.0,-1.95070004463196,0.0,0.0,0.0,20.5205001831055
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,6.0,9.0,2.0,14.0,2.00999999046326,1.00699996948242,1.91573286056519,0.0,1.38409996032715,1.0,6.0,8.0,40.7458000183105
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,12.0,15.0,2.0,24.0,2.55999994277954,2.39199995994568,9.5753116607666,0.0,3.09439992904663,3.0,12.0,6.0,76.1539993286133
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,6.0,7.0,0.0,14.0,2.00999999046326,0.140000000596046,0.0272250007838011,0.0,0.165000006556511,0.0,6.0,6.0,31.6683006286621
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,6.0,8.0,0.0,17.0,1.78999996185303,2.8989999294281,,0.0,,0.0,0.0,0.0,
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,6.0,10.0,4.0,20.0,2.11999988555908,0.558000028133392,0.133517161011696,2.0,0.365399986505508,3.0,6.0,7.0,43.8916015625
+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%2C1-3H3,0.0,25.0,26.0,65.0,2.55999994277954,2.78999996185303,4.12374258041382,4.0,-2.03069996833801,21.0,0.0,5.0,93.4414978027344
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,6.0,12.0,2.0,22.0,2.11999988555908,0.910000026226044,0.000331240007653832,0.0,0.0182000007480383,3.0,6.0,10.0,49.3166007995605
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,7.0,8.0,8.0,1.01999998092651,3.88199996948242,11.4000768661499,2.0,3.37639999389648,1.0,0.0,0.0,41.8779983520508
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,9.0,10.0,18.0,1.46000003814697,2.16799998283386,1.5109326839447,4.0,1.22920000553131,2.0,0.0,0.0,26.5454998016357
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,6.0,16.0,3.0,40.0,3.0,4.46000003814697,16.0632629394531,0.0,4.00790023803711,2.0,6.0,7.0,72.6567001342773
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.0,8.0,0.0,14.0,1.89999997615814,1.08299994468689,0.076839841902256,0.0,0.277200013399124,0.0,6.0,8.0,34.1668014526367
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,6.0,11.0,3.0,16.0,1.78999996185303,1.90900003910065,3.47300505638123,0.0,1.86360001564026,1.0,6.0,9.0,47.6445007324219
+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%2C9H2,12.0,28.0,0.0,41.0,2.89000010490417,-0.104000002145767,0.00835395976901054,0.0,0.091399997472763,2.0,12.0,9.0,94.743797302246
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,3.0,4.0,6.0,1.46000003814697,0.26800000667572,0.3331598341465,2.0,0.577199995517731,0.0,0.0,2.0,16.37619972229
+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%29,6.0,12.0,3.0,17.0,1.67999994754791,-0.569000005722046,0.0412496104836464,0.0,-0.203099995851517,2.0,6.0,12.0,40.9314994812012
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,12.0,14.0,0.0,23.0,2.67000007629395,2.57100009918213,3.43175625801086,0.0,1.85249996185303,1.0,12.0,13.0,61.0769004821777
+InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,17.0,18.0,47.0,2.33999991416931,1.34300005435944,1.43400621414185,2.0,1.19749999046326,12.0,0.0,0.0,70.8125
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,6.0,11.0,3.0,23.0,2.45000004768372,2.42300009727478,1.93961334228516,3.0,1.39269995689392,2.0,6.0,8.0,49.0773010253906
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,7.0,8.0,22.0,2.11999988555908,2.52600002288818,8.10000017281709e-07,5.0,-0.000899999984540045,3.0,0.0,1.0,32.9935989379883
+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%29,6.0,19.0,9.0,44.0,2.89000010490417,4.56300020217896,1.90743720531464,8.0,-1.3811000585556,9.0,6.0,10.0,73.2116012573242
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,4.0,5.0,14.0,1.78999996185303,2.66300010681152,0.141150489449501,4.0,0.375699996948242,2.0,0.0,0.0,25.0331993103027
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,10.0,11.0,27.0,2.23000001907349,3.02099990844727,0.335704356431961,6.0,-0.57940000295639,7.0,0.0,5.0,38.6211013793945
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,12.0,4.0,34.0,2.33999991416931,1.442999958992,0.00121103995479643,3.0,-0.0348000004887581,1.0,0.0,0.0,50.8577003479004
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,12.0,16.0,0.0,23.0,2.45000004768372,1.97300004959106,2.4922935962677,0.0,1.5786999464035,2.0,12.0,13.0,62.4416999816895
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,5.0,6.0,16.0,1.89999997615814,1.72500002384186,0.465533286333084,5.0,-0.682299971580505,3.0,0.0,1.0,22.5650005340576
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,6.0,13.0,3.0,23.0,1.78999996185303,2.49000000953674,0.357484400272369,2.0,-0.597899973392487,3.0,6.0,11.0,18.7175006866455
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,28.0,2.11999988555908,3.71399998664856,0.0660490021109581,6.0,0.256999999284744,7.0,0.0,0.0,48.0512008666992
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,3.0,4.0,11.0,1.67999994754791,2.09400010108948,0.440497696399689,3.0,0.663699984550476,1.0,0.0,0.0,22.1215991973877
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,6.0,0.0,18.0,2.11999988555908,3.41400003433228,2.98598408699036,0.0,-1.72800004482269,0.0,0.0,0.0,17.4696006774902
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,3.0,4.0,9.0,1.67999994754791,0.284000009298325,0.0145926401019096,3.0,0.120800003409386,0.0,0.0,1.0,16.6464996337891
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,6.0,8.0,0.0,12.0,1.67999994754791,0.824000000953674,0.527802228927612,0.0,0.726499974727631,0.0,6.0,7.0,33.8956985473633
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,6.0,14.0,7.0,31.0,2.55999994277954,2.15199995040894,2.97493505477905,2.0,1.72479999065399,4.0,6.0,9.0,61.4402008056641
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.0,6.0,18.0,1.89999997615814,1.32000005245209,0.963931262493134,0.0,0.981800019741058,1.0,0.0,0.0,26.8162994384766
+InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,12.0,16.0,2.0,25.0,2.45000004768372,2.50799989700317,1.82276999950409,0.0,1.35010004043579,2.0,12.0,15.0,62.1725006103516
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,5.0,6.0,12.0,1.67999994754791,1.47800004482269,4.09536170959473,3.0,2.02369999885559,2.0,0.0,2.0,29.5827007293701
+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%2C1-4H3,0.0,18.0,19.0,38.0,1.57000005245209,2.00699996948242,3.85768890380859,4.0,1.96410000324249,11.0,0.0,4.0,77.2726974487305
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,12.0,0.0,26.0,2.55999994277954,4.76599979400635,0.722500026226044,0.0,-0.850000023841858,0.0,0.0,0.0,40.4035987854004
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,9.0,10.0,22.0,2.11999988555908,1.36600005626678,1.02616894245148,8.0,-1.01300001144409,5.0,0.0,2.0,33.1419982910156
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,6.0,11.0,3.0,17.0,2.00999999046326,1.76499998569489,2.86049580574036,2.0,1.69130003452301,1.0,6.0,8.0,49.9384994506836
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,6.0,7.0,19.0,2.00999999046326,1.57599997520447,0.553238451480865,6.0,-0.743799984455109,3.0,0.0,1.0,27.0415000915527
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.0,14.0,0.0,24.0,2.67000007629395,1.89400005340576,2.2284517288208,0.0,1.49279999732971,2.0,12.0,13.0,63.867000579834
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,6.0,10.0,0.0,22.0,2.33999991416931,1.70000004768372,4.75022029876709,0.0,2.17950010299683,0.0,6.0,7.0,45.407299041748
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,13.0,14.0,33.0,1.67999994754791,4.16699981689453,9.18393039703369,2.0,3.03049993515015,9.0,0.0,4.0,72.6323013305664
+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%2Fs1,6.0,14.0,0.0,29.0,2.67000007629395,2.51300001144409,0.0472627617418766,0.0,-0.217399999499321,1.0,6.0,6.0,51.6875991821289
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,9.0,10.0,19.0,2.33999991416931,0.866999983787537,5.48824310302734,3.0,2.34270000457764,3.0,0.0,2.0,40.3272018432617
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,5.0,6.0,17.0,1.67999994754791,-0.462000012397766,0.25482302904129,2.0,-0.504800021648407,3.0,0.0,0.0,25.2794990539551
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,5.0,6.0,16.0,2.11999988555908,3.00399994850159,3.29277324676514,6.0,1.81459999084473,1.0,0.0,4.0,32.1021995544434
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,9.0,10.0,28.0,2.11999988555908,3.66599988937378,10.5521020889282,3.0,3.24839997291565,3.0,0.0,0.0,54.5880012512207
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,12.0,18.0,2.0,25.0,2.45000004768372,2.5090000629425,4.44577217102051,0.0,2.1085000038147,3.0,12.0,15.0,76.6922988891602
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,6.0,11.0,4.0,26.0,2.45000004768372,2.52900004386902,0.203581437468529,4.0,-0.451200008392334,3.0,6.0,7.0,49.8727989196777
+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%2C1-2H3,6.0,18.0,12.0,36.0,2.55999994277954,2.86299991607666,3.63855624198914,3.0,1.90750002861023,8.0,6.0,6.0,70.6763000488281
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,17.0,18.0,44.0,2.55999994277954,3.34800004959106,2.94053912162781,6.0,-1.71480000019073,13.0,0.0,3.0,60.3731994628906
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,8.0,9.0,23.0,2.23000001907349,1.7960000038147,2.53669333457947,7.0,1.59270000457764,3.0,0.0,2.0,39.8740997314453
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,7.0,8.0,23.0,2.11999988555908,4.36999988555908,0.23843689262867,7.0,-0.488299995660782,5.0,0.0,0.0,33.7680015563965
+InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,6.0,16.0,9.0,40.0,3.0,5.78499984741211,1.5815577507019,9.0,-1.25759994983673,8.0,6.0,7.0,62.486499786377
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,11.0,4.0,20.0,2.00999999046326,0.61599999666214,0.103555239737034,2.0,0.321799993515015,1.0,6.0,10.0,45.7897987365723
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,5.0,6.0,16.0,1.89999997615814,1.66400003433228,0.172474086284637,4.0,0.415300011634827,2.0,0.0,1.0,25.1109008789062
+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-,6.0,23.0,6.0,40.0,2.89000010490417,2.51799988746643,0.403479039669037,5.0,-0.635200023651123,4.0,6.0,15.0,82.0260009765625
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,6.0,13.0,2.0,23.0,2.00999999046326,1.25800001621246,0.296916007995605,0.0,-0.544900000095367,3.0,6.0,11.0,50.9221000671387
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,6.0,10.0,2.0,14.0,1.46000003814697,1.13800001144409,0.89113599061966,0.0,-0.944000005722046,1.0,6.0,10.0,101.295303344727
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,12.0,16.0,2.0,28.0,2.67000007629395,1.65600001811981,0.680955052375793,0.0,0.825200021266937,3.0,12.0,8.0,69.9002990722656
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,12.0,13.0,40.0,2.67000007629395,4.80000019073486,6.75272178649902,6.0,-2.59859991073608,10.0,0.0,0.0,47.8146018981934
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,11.0,12.0,26.0,1.67999994754791,2.26799988746643,2.21414399147034,3.0,1.48800003528595,4.0,0.0,6.0,50.0533981323242
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,8.0,9.0,25.0,2.23000001907349,2.71399998664856,1.74187207221985,8.0,-1.31980001926422,5.0,0.0,1.0,32.8647003173828
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.0,0.0,13.0,1.78999996185303,0.526000022888184,0.499707609415054,0.0,-0.706900000572205,0.0,0.0,0.0,16.86669921875
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,11.0,12.0,34.0,2.33999991416931,4.42999982833862,0.0317552387714386,4.0,0.178200006484985,9.0,0.0,0.0,57.8796005249023
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,7.0,8.0,16.0,1.89999997615814,0.228000000119209,0.190969005227089,6.0,-0.437000006437302,3.0,0.0,2.0,27.3187999725342
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,8.0,0.0,13.0,1.24000000953674,1.71099996566772,4.56164169311523,0.0,2.13579988479614,0.0,0.0,0.0,42.9810981750488
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,12.0,16.0,0.0,25.0,2.45000004768372,1.5789999961853,0.400562405586243,0.0,0.63289999961853,2.0,12.0,15.0,65.397102355957
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,6.0,9.0,2.0,15.0,2.00999999046326,0.989000022411346,0.204575285315514,0.0,0.452300012111664,1.0,6.0,9.0,37.6351013183594
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,6.0,10.0,2.0,15.0,1.89999997615814,1.53100001811981,0.819024980068207,0.0,0.90499997138977,1.0,6.0,9.0,45.1693000793457
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,9.0,10.0,26.0,2.33999991416931,2.40899991989136,2.38177490234375,7.0,1.54330003261566,3.0,0.0,2.0,41.535701751709
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,6.0,8.0,0.0,16.0,2.11999988555908,1.33800005912781,1.65559685230255,0.0,1.28670001029968,0.0,6.0,7.0,36.8432998657227
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,6.0,9.0,1.0,17.0,2.23000001907349,1.45500004291534,2.13685917854309,0.0,1.4617999792099,1.0,6.0,8.0,40.3115997314453
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,6.0,11.0,4.0,18.0,2.00999999046326,1.24699997901917,2.52079129219055,0.0,1.58770000934601,2.0,6.0,9.0,46.440299987793
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,12.0,7.0,26.0,2.11999988555908,1.06700003147125,0.0933302491903305,3.0,0.305500000715256,4.0,0.0,5.0,40.9855003356934
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,6.0,14.0,3.0,18.0,1.46000003814697,2.83400011062622,0.349517434835434,0.0,0.591199994087219,2.0,6.0,10.0,11.8850002288818
+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-1,6.0,10.0,3.0,16.0,1.78999996185303,1.71000003814697,,0.0,,1.0,6.0,10.0,
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,5.0,6.0,12.0,1.46000003814697,1.5809999704361,1.6643580198288,3.0,1.29009997844696,2.0,0.0,0.0,32.5850982666016
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,6.0,7.0,8.0,1.12999999523163,3.22900009155273,8.33938884735107,2.0,2.88779997825623,1.0,0.0,0.0,36.3208999633789
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,6.0,9.0,2.0,19.0,2.23000001907349,1.80200004577637,0.905542552471161,2.0,0.951600015163422,1.0,6.0,7.0,41.6916999816895
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,11.0,12.0,0.0,19.0,2.45000004768372,1.87699997425079,1.91739404201508,0.0,1.38469994068146,0.0,10.0,11.0,50.75830078125
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,4.0,5.0,10.0,1.78999996185303,0.675999999046326,0.603729009628296,4.0,0.77700001001358,1.0,0.0,2.0,20.8950004577637
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,6.0,12.0,3.0,16.0,1.89999997615814,1.54799997806549,4.60102510452271,0.0,2.14499998092651,1.0,6.0,8.0,41.1487998962402
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.0,13.0,2.0,19.0,1.57000005245209,2.68199992179871,0.301181435585022,0.0,0.548799991607666,2.0,6.0,12.0,11.273699760437
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,6.0,10.0,3.0,16.0,1.89999997615814,1.50800001621246,2.49292516708374,0.0,1.57889997959137,1.0,6.0,9.0,45.7462997436523
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,6.0,14.0,4.0,20.0,1.67999994754791,0.975000023841858,0.116758890450001,0.0,0.341699987649918,3.0,6.0,12.0,39.2047996520996
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,14.0,4.0,38.0,2.11999988555908,-1.12999999523163,3.8282835483551,3.0,-1.95659995079041,6.0,0.0,0.0,57.7610015869141
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,13.0,14.0,32.0,2.11999988555908,1.49399995803833,0.000282240012893453,6.0,0.0167999994009733,9.0,0.0,3.0,47.4860000610352
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,6.0,9.0,0.0,13.0,1.78999996185303,1.88900005817413,2.48913717269897,0.0,1.57770001888275,0.0,6.0,7.0,41.9936981201172
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,9.0,0.0,20.0,2.11999988555908,1.22500002384186,0.0862596929073334,0.0,-0.293700009584427,0.0,0.0,0.0,29.7889003753662
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,9.0,10.0,29.0,2.11999988555908,1.12000000476837,0.102080248296261,3.0,-0.319499999284744,4.0,0.0,0.0,45.2775993347168
+InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,18.0,20.0,0.0,31.0,3.22000002861023,2.77099990844727,7.24740219116211,0.0,2.69210004806519,2.0,18.0,18.0,85.9643020629883
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,13.0,14.0,33.0,1.67999994754791,2.21600008010864,4.54286575317383,2.0,2.1314001083374,9.0,0.0,4.0,64.6414031982422
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,5.0,6.0,19.0,1.89999997615814,0.972000002861023,0.0310112107545137,4.0,-0.176100000739098,1.0,0.0,0.0,27.7865009307861
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,6.0,20.0,7.0,42.0,2.77999997138977,3.64599990844727,0.0384944416582584,4.0,-0.196199998259544,10.0,6.0,12.0,73.9672012329102
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,6.0,9.0,3.0,21.0,2.45000004768372,3.44199991226196,3.17089247703552,3.0,1.78069996833801,1.0,6.0,6.0,44.0035018920898
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,12.0,0.0,13.0,1.46000003814697,3.61999988555908,7.20278263092041,0.0,2.68379998207092,0.0,6.0,7.0,56.1422996520996
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,6.0,7.0,21.0,1.67999994754791,1.69799995422363,0.486227303743362,3.0,0.697300016880035,3.0,0.0,0.0,32.2430000305176
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,6.0,17.0,4.0,26.0,1.78999996185303,1.79900002479553,0.000585640023928136,0.0,-0.0241999998688698,5.0,6.0,15.0,26.8626003265381
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,6.0,8.0,0.0,12.0,1.67999994754791,1.0,0.698060274124146,0.0,0.835500001907349,0.0,6.0,7.0,36.4945983886719
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,4.0,5.0,13.0,1.78999996185303,1.15600001811981,0.155472487211227,4.0,-0.394300013780594,2.0,0.0,1.0,19.6534004211426
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,6.0,12.0,0.0,17.0,1.78999996185303,1.77900004386902,5.18973970413208,0.0,2.27810001373291,0.0,6.0,7.0,57.5004005432129
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,6.0,11.0,0.0,14.0,1.57000005245209,2.63199996948242,2.82744216918945,0.0,1.68149995803833,0.0,6.0,7.0,53.3703994750977
+InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,11.0,18.0,3.0,29.0,1.46000003814697,,,0.0,,2.0,10.0,17.0,
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,13.0,0.0,28.0,2.45000004768372,2.31200003623962,2.4922935962677,0.0,-1.5786999464035,0.0,0.0,0.0,44.1259002685547
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,24.0,3.0,52.0,3.44000005722046,6.11299991607666,1.89695525169373,3.0,1.37730002403259,2.0,0.0,4.0,90.3136978149414
+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,12.0,17.0,4.0,28.0,3.0,2.07500004768372,5.93068599700928,3.0,2.43530011177063,2.0,12.0,6.0,72.1032028198242
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,6.0,8.0,0.0,12.0,1.67999994754791,0.824000000953674,1.54306089878082,0.0,1.2422000169754,0.0,6.0,7.0,33.2155990600586
+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%2C1-5H3,6.0,19.0,9.0,40.0,2.00999999046326,3.07500004768372,4.06869220733643,2.0,2.0171000957489,7.0,6.0,11.0,81.5680999755859
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,6.0,8.0,0.0,18.0,2.33999991416931,2.8659999370575,5.27253437042236,0.0,2.29620003700256,0.0,6.0,6.0,39.5197982788086
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,6.0,8.0,2.0,13.0,1.89999997615814,-0.426999986171722,0.448096364736557,0.0,-0.669399976730347,1.0,6.0,8.0,32.4600982666016
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,8.0,9.0,28.0,2.23000001907349,2.95099997520447,4.56976127624512,8.0,-2.13770008087158,5.0,0.0,0.0,33.975399017334
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,24.0,3.0,52.0,3.44000005722046,5.77600002288818,4.61562252044678,3.0,2.14840006828308,1.0,0.0,4.0,90.2817993164062
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,12.0,6.0,30.0,2.33999991416931,3.31299996376038,3.18051552772522,6.0,-1.78340005874634,5.0,0.0,3.0,37.6071014404297
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,6.0,12.0,3.0,28.0,2.77999997138977,4.70900011062622,10.731520652771,2.0,3.27589988708496,2.0,6.0,8.0,57.7896003723145
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,6.0,13.0,5.0,28.0,2.45000004768372,1.80999994277954,1.65688383579254,2.0,1.28719997406006,4.0,6.0,9.0,58.2363014221191
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,6.0,11.0,2.0,14.0,1.78999996185303,1.88199996948242,2.5115909576416,0.0,1.58480000495911,0.0,6.0,9.0,52.6082000732422
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,6.0,9.0,2.0,17.0,2.00999999046326,0.975000023841858,0.116758890450001,0.0,0.341699987649918,1.0,6.0,8.0,39.2047996520996
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,6.0,16.0,2.0,29.0,2.00999999046326,0.861000001430511,0.00559504004195333,0.0,0.0747999995946884,2.0,6.0,10.0,62.6654014587402
+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,18.0,22.0,2.0,35.0,3.22000002861023,1.97699999809265,3.65039229393005,0.0,1.91059994697571,3.0,18.0,20.0,97.8239974975586
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,9.0,0.0,19.0,1.57000005245209,1.33200001716614,0.00822648964822292,0.0,-0.0907000005245209,0.0,0.0,4.0,32.6875991821289
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,6.0,13.0,7.0,28.0,2.23000001907349,0.14300000667572,0.00913935992866755,2.0,0.095600001513958,5.0,6.0,7.0,57.1595001220703
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,9.0,2.0,21.0,2.23000001907349,1.35000002384186,0.110955610871315,2.0,-0.333099991083145,0.0,0.0,2.0,30.2702007293701
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,6.0,14.0,0.0,29.0,2.45000004768372,0.559000015258789,0.737193942070007,0.0,0.85860002040863,2.0,6.0,6.0,59.494701385498
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,6.0,13.0,2.0,17.0,1.35000002384186,0.903999984264374,1.05472898483276,0.0,1.02699995040894,2.0,6.0,13.0,45.1990013122559
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,6.0,9.0,0.0,17.0,2.00999999046326,1.29299998283386,1.04407525062561,0.0,1.02180004119873,0.0,6.0,7.0,43.5037994384766
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,3.0,4.0,8.0,1.67999994754791,0.293000012636185,0.166790559887886,3.0,0.408399999141693,1.0,0.0,4.0,16.3659992218018
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,6.0,10.0,2.0,15.0,1.67999994754791,1.72000002861023,0.256947606801987,0.0,-0.506900012493134,1.0,6.0,10.0,5.45039987564087
+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,12.0,19.0,0.0,29.0,2.89000010490417,1.87699997425079,2.35714602470398,0.0,1.5353000164032,1.0,12.0,9.0,73.7113037109375
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,12.0,0.0,29.0,2.45000004768372,2.59500002861023,1.71845877170563,0.0,1.31089997291565,0.0,0.0,0.0,44.032600402832
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,8.0,0.0,14.0,1.89999997615814,0.901000022888184,0.33108514547348,0.0,0.575399994850159,0.0,6.0,7.0,39.2218017578125
+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%29,12.0,24.0,5.0,53.0,2.67000007629395,5.40000009536743,4.12496089935303,3.0,-2.03099989891052,4.0,12.0,6.0,49.9654006958008
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,7.0,8.0,20.0,2.11999988555908,1.79100000858307,0.311922252178192,7.0,-0.558499991893768,3.0,0.0,2.0,28.360200881958
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,6.0,7.0,0.0,14.0,2.00999999046326,0.140000000596046,0.117580406367779,0.0,-0.342900007963181,0.0,6.0,6.0,31.8628005981445
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,6.0,7.0,17.0,2.00999999046326,1.20299994945526,1.34536802768707,6.0,1.15989995002747,3.0,0.0,2.0,30.7087001800537
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,11.0,3.0,31.0,2.45000004768372,3.21099996566772,0.430729687213898,3.0,0.656300008296967,1.0,0.0,0.0,44.9238014221191
+InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,12.0,17.0,3.0,27.0,2.55999994277954,1.89600002765656,2.30948805809021,0.0,1.519700050354,2.0,12.0,16.0,70.1010971069336
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,12.0,15.0,2.0,23.0,2.55999994277954,0.776000022888184,0.218088999390602,0.0,0.467000007629395,2.0,12.0,14.0,61.2478981018066
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,6.0,10.0,2.0,17.0,1.89999997615814,3.21700000762939,0.354501157999039,0.0,0.595399975776672,1.0,6.0,9.0,8.38790035247803
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,5.0,0.0,14.0,1.78999996185303,0.330000013113022,0.94711822271347,0.0,-0.973200023174286,0.0,0.0,0.0,18.5475997924805
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,6.0,10.0,2.0,15.0,1.89999997615814,0.541999995708466,0.171810254454613,0.0,0.414499998092651,0.0,6.0,9.0,44.2002983093262
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,7.0,8.0,20.0,1.89999997615814,1.54100000858307,0.907065749168396,2.0,0.952400028705597,2.0,0.0,3.0,31.2166004180908
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,15.0,15.0,0.0,21.0,2.67000007629395,1.91700005531311,1.87115037441254,0.0,1.36790001392365,0.0,13.0,13.0,59.7458992004395
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,14.0,5.0,34.0,2.77999997138977,3.65000009536743,2.48629832267761,4.0,1.57679998874664,2.0,0.0,6.0,60.6614990234375
+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,18.0,25.0,5.0,38.0,2.89000010490417,3.05100011825562,7.67899513244629,0.0,2.77110004425049,6.0,18.0,23.0,101.859199523926
+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%29,6.0,13.0,4.0,28.0,2.45000004768372,2.02600002288818,3.73880887031555,3.0,1.93359994888306,2.0,6.0,9.0,55.0839004516602
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,10.0,11.0,33.0,2.45000004768372,4.2649998664856,7.29756212234497,10.0,-2.7014000415802,8.0,0.0,0.0,36.4682998657227
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,6.0,11.0,2.0,23.0,2.23000001907349,1.47699999809265,0.726926743984222,0.0,0.85259997844696,2.0,6.0,8.0,48.5247993469238
+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%2C1-2H3,6.0,17.0,7.0,37.0,2.67000007629395,3.39800000190735,1.37639820575714,6.0,-1.17320001125336,8.0,6.0,10.0,65.877197265625
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,5.0,6.0,9.0,1.24000000953674,1.33700001239777,1.53636026382446,2.0,1.23950004577637,1.0,0.0,0.0,28.215799331665
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,2.0,3.0,6.0,1.01999998092651,-1.67900002002716,,0.0,,0.0,0.0,3.0,
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,6.0,14.0,2.0,20.0,1.46000003814697,2.57699990272522,0.0078322496265173,0.0,0.0885000005364418,2.0,6.0,13.0,13.8382997512817
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,8.0,2.0,19.0,1.89999997615814,1.16299998760223,1.03286564350128,0.0,-1.01629996299744,0.0,0.0,3.0,26.7140998840332
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,8.0,9.0,28.0,2.23000001907349,3.05999994277954,5.83222484588623,8.0,-2.41499996185303,6.0,0.0,0.0,32.3026008605957
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,6.0,7.0,0.0,15.0,2.23000001907349,2.47399997711182,3.42176008224487,0.0,1.84979999065399,0.0,6.0,6.0,35.2378005981445
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,11.0,4.0,20.0,2.00999999046326,0.61599999666214,0.103555239737034,2.0,0.321799993515015,1.0,6.0,10.0,45.7897987365723
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,4.0,5.0,8.0,1.35000002384186,2.15799999237061,3.8239803314209,2.0,1.95550000667572,1.0,0.0,0.0,25.7096996307373
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,6.0,10.0,4.0,23.0,2.33999991416931,1.33899998664856,1.32641291618347,2.0,1.15170001983643,3.0,6.0,6.0,47.7383995056152
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,10.0,11.0,33.0,2.45000004768372,3.85800004005432,3.08458971977234,5.0,-1.75629997253418,8.0,0.0,0.0,40.3105010986328
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,4.0,5.0,11.0,1.78999996185303,0.368000000715256,0.614185690879822,4.0,0.783699989318848,0.0,0.0,2.0,21.3423004150391
+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%29,11.0,16.0,5.0,26.0,2.45000004768372,2.29200005531311,3.01439046859741,0.0,1.73619997501373,2.0,10.0,14.0,63.7247009277344
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,11.0,12.0,34.0,2.55999994277954,4.4210000038147,4.76898241043091,11.0,-2.18379998207092,8.0,0.0,1.0,41.5994987487793
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,6.0,7.0,0.0,12.0,2.00999999046326,1.60399997234344,3.14033842086792,0.0,1.77209997177124,0.0,6.0,6.0,35.6720008850098
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,4.0,5.0,11.0,1.78999996185303,0.294999986886978,0.0933302491903305,4.0,0.305500000715256,0.0,0.0,2.0,19.6254005432129
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,6.0,8.0,0.0,13.0,1.89999997615814,1.31200003623962,1.46168100833893,0.0,1.20899999141693,0.0,6.0,7.0,37.2775001525879
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,6.0,14.0,4.0,25.0,2.11999988555908,1.66600000858307,0.401702433824539,2.0,0.633800029754639,4.0,6.0,10.0,61.5298004150391
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,6.0,13.0,2.0,17.0,1.35000002384186,1.12300002574921,1.6741771697998,0.0,1.29390001296997,2.0,6.0,13.0,40.8736000061035
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,6.0,10.0,0.0,14.0,1.67999994754791,2.0550000667572,1.72344386577606,0.0,1.3128000497818,0.0,6.0,7.0,48.6542015075684
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,9.0,3.0,19.0,2.00999999046326,0.787999987602234,7.53941774368286,2.0,-2.74580001831055,1.0,0.0,6.0,34.2309989929199
+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%2C1-3H3,6.0,18.0,9.0,35.0,1.89999997615814,1.81099998950958,2.54945087432861,2.0,1.59669995307922,7.0,6.0,13.0,83.4536972045898
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,9.0,0.0,21.0,1.57000005245209,1.12999999523163,0.78872162103653,0.0,-0.888100028038025,0.0,0.0,5.0,33.0928993225098
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,8.0,0.0,17.0,1.67999994754791,1.33299994468689,0.0144480401650071,0.0,0.120200000703335,0.0,0.0,3.0,32.8685989379883
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,9.0,10.0,30.0,2.33999991416931,3.69600009918213,5.82449960708618,9.0,-2.41339993476868,7.0,0.0,0.0,33.5567016601562
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,8.0,9.0,24.0,2.00999999046326,0.160999998450279,0.0730620920658112,4.0,0.270300000905991,3.0,0.0,1.0,39.128101348877
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,11.0,5.0,32.0,2.45000004768372,2.73699998855591,0.595675230026245,2.0,-0.771799981594086,3.0,0.0,0.0,40.8348999023438
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,6.0,10.0,0.0,17.0,2.23000001907349,1.067999958992,0.764050781726837,0.0,0.874100029468536,0.0,6.0,7.0,39.8465003967285
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,6.0,7.0,17.0,1.78999996185303,1.02199995517731,0.0938196927309036,3.0,-0.306300014257431,3.0,0.0,3.0,25.2385997772217
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,7.0,8.0,22.0,1.89999997615814,2.99799990653992,0.534361004829407,3.0,0.731000006198883,5.0,0.0,0.0,42.6319999694824
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.0,10.0,0.0,13.0,1.67999994754791,2.46600008010864,3.78847289085388,0.0,1.94640004634857,0.0,6.0,7.0,46.7098999023438
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,9.0,10.0,31.0,2.33999991416931,2.40599989891052,0.438376396894455,3.0,-0.66210001707077,6.0,0.0,0.0,43.4654998779297
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,15.0,0.0,28.0,1.67999994754791,-1.36300003528595,0.758466839790344,0.0,-0.870899975299835,0.0,0.0,6.0,48.9063987731934
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,4.0,5.0,18.0,1.67999994754791,0.38400000333786,,0.0,,0.0,0.0,0.0,
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,6.0,10.0,4.0,23.0,2.33999991416931,1.15499997138977,2.06554388999939,0.0,1.4371999502182,2.0,6.0,6.0,48.7392997741699
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,8.0,0.0,21.0,1.89999997615814,0.940999984741211,0.00988036021590233,0.0,-0.0993999987840652,0.0,0.0,0.0,31.9680995941162
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,12.0,15.0,2.0,26.0,2.55999994277954,0.151999995112419,0.687572658061981,2.0,-0.829200029373169,3.0,12.0,6.0,62.0632019042969
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,8.0,9.0,19.0,2.00999999046326,1.3289999961853,3.17516756057739,3.0,1.78190004825592,4.0,0.0,5.0,35.5802993774414
+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%2Fs1,6.0,24.0,3.0,44.0,3.44000005722046,7.94600009918213,0.812521934509277,3.0,0.901400029659271,2.0,6.0,17.0,63.4715995788574
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,7.0,0.0,19.0,1.78999996185303,-0.532999992370605,0.0668222531676292,0.0,-0.258500009775162,0.0,0.0,0.0,30.7434997558594
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,3.0,4.0,10.0,1.67999994754791,0.11599999666214,0.0669774413108826,3.0,0.258799999952316,1.0,0.0,2.0,17.423999786377
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,6.0,8.0,2.0,12.0,1.89999997615814,-0.400000005960464,0.101187609136105,0.0,-0.31810000538826,0.0,6.0,8.0,32.6370010375977
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,6.0,8.0,2.0,14.0,2.11999988555908,1.06299996376038,1.03103721141815,0.0,1.01540005207062,1.0,6.0,8.0,36.029598236084
+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%29,0.0,14.0,4.0,31.0,1.89999997615814,1.00399994850159,0.0901800915598869,4.0,-0.300300002098083,2.0,0.0,3.0,56.019401550293
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,6.0,7.0,19.0,2.00999999046326,1.51499998569489,0.125174432992935,5.0,0.353799998760223,2.0,0.0,1.0,29.5874004364014
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,6.0,9.0,3.0,19.0,2.00999999046326,0.493000000715256,0.269568651914597,0.0,-0.519200026988983,1.0,6.0,7.0,39.9272994995117
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,12.0,17.0,1.0,26.0,2.55999994277954,1.72500002384186,1.75244641304016,0.0,1.32379996776581,2.0,12.0,15.0,73.0833969116211
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,6.0,9.0,3.0,17.0,2.23000001907349,1.24399995803833,0.90992522239685,2.0,0.95389997959137,1.0,6.0,8.0,40.5060997009277
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,8.0,9.0,27.0,2.23000001907349,3.88100004196167,0.189747363328934,4.0,-0.435600012540817,6.0,0.0,0.0,40.6617012023926
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,12.0,0.0,29.0,2.45000004768372,2.73399996757507,0.889626264572144,0.0,0.94319999217987,0.0,0.0,0.0,44.2816009521484
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,6.0,7.0,19.0,2.00999999046326,2.01799988746643,0.0147136896848679,5.0,0.121299996972084,3.0,0.0,1.0,28.9101009368896
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,8.0,9.0,27.0,2.23000001907349,2.72000002861023,1.39310812950134,4.0,-1.18029999732971,6.0,0.0,0.0,34.4873008728027
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,6.0,11.0,2.0,20.0,2.00999999046326,1.2059999704361,0.393881767988205,0.0,0.627600014209747,2.0,6.0,10.0,44.855598449707
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,6.0,13.0,6.0,30.0,2.45000004768372,1.66700005531311,1.77369129657745,2.0,1.33179998397827,4.0,6.0,7.0,59.443000793457
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,4.0,5.0,8.0,1.35000002384186,2.46900010108948,4.11805868148804,2.0,2.02929997444153,0.0,0.0,0.0,26.2173004150391
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,12.0,15.0,0.0,24.0,2.55999994277954,1.87100005149841,1.43041598796844,0.0,1.19599997997284,2.0,12.0,14.0,63.7915992736816
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,7.0,0.0,17.0,2.00999999046326,0.9200000166893,1.11978721618652,0.0,-1.05820000171661,0.0,0.0,2.0,23.17919921875
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,6.0,7.0,20.0,2.00999999046326,3.80100011825562,0.0401200912892818,6.0,-0.200299993157387,4.0,0.0,0.0,30.8563995361328
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,7.0,8.0,22.0,2.11999988555908,2.08400011062622,0.37136834859848,6.0,0.609399974346161,3.0,0.0,1.0,34.0391998291016
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,10.0,11.0,30.0,2.23000001907349,1.07200002670288,0.0497736111283302,5.0,0.223100006580353,6.0,0.0,1.0,45.8223991394043
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,6.0,15.0,8.0,38.0,2.89000010490417,4.80499982833862,2.57025027275085,8.0,-1.60319995880127,7.0,6.0,7.0,61.5191993713379
+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.%2Fs1,12.0,66.0,5.0,101.0,4.65000009536743,1.69799995422363,4.95507621765137,0.0,-2.2260000705719,0.0,12.0,9.0,148.869995117188
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,6.0,14.0,2.0,26.0,2.11999988555908,1.14999997615814,0.23078416287899,0.0,-0.480399996042252,4.0,6.0,11.0,55.9600982666016
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,10.0,11.0,29.0,2.45000004768372,3.67700004577637,1.40327715873718,10.0,-1.1845999956131,5.0,0.0,2.0,41.1623001098633
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,16.0,5.0,30.0,2.33999991416931,1.79200005531311,2.35745310783386,2.0,1.53540003299713,6.0,6.0,12.0,61.0800018310547
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,6.0,8.0,0.0,15.0,2.11999988555908,1.32400000095367,3.09619212150574,0.0,1.75960004329681,0.0,6.0,6.0,35.3656005859375
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,6.0,9.0,0.0,14.0,1.78999996185303,1.47800004482269,0.891324818134308,0.0,0.944100022315979,0.0,6.0,7.0,43.9379997253418
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,6.0,13.0,3.0,19.0,1.78999996185303,2.28099989891052,0.196958437561989,2.0,0.443800002336502,2.0,6.0,11.0,19.2717990875244
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,6.0,13.0,2.0,18.0,1.35000002384186,2.39800000190735,0.710817635059357,0.0,-0.843100011348724,2.0,6.0,13.0,9.99370002746582
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,5.0,6.0,9.0,1.24000000953674,0.925999999046326,0.42172035574913,2.0,0.649399995803833,1.0,0.0,0.0,13.7114000320435
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,8.0,9.0,19.0,1.78999996185303,0.284000009298325,0.00383161008358002,3.0,0.0619000010192394,4.0,0.0,5.0,32.937198638916
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,9.0,10.0,31.0,2.33999991416931,3.62899994850159,7.30620908737183,9.0,-2.70300006866455,7.0,0.0,0.0,35.2141990661621
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,6.0,13.0,2.0,14.0,1.57000005245209,1.00999999046326,0.318547368049622,0.0,0.564400017261505,1.0,6.0,8.0,36.6685981750488
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,6.0,7.0,19.0,2.00999999046326,2.29399991035461,0.941482067108154,6.0,-0.970300018787384,4.0,0.0,1.0,25.4766006469727
+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%29,6.0,17.0,5.0,31.0,2.33999991416931,2.06800007820129,1.71767234802246,0.0,1.31060004234314,2.0,6.0,11.0,63.7770004272461
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,5.0,6.0,15.0,1.67999994754791,0.680999994277954,0.0158508103340864,4.0,-0.125900000333786,1.0,0.0,3.0,24.7532005310059
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,6.0,10.0,2.0,20.0,2.11999988555908,1.2960000038147,0.164998441934586,0.0,0.406199991703033,2.0,6.0,8.0,44.2428016662598
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,2.0,3.0,7.0,1.57000005245209,0.333999991416931,0.033306248486042,2.0,-0.182500004768372,0.0,0.0,1.0,11.7182998657227
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,6.0,11.0,0.0,21.0,2.33999991416931,1.09200000762939,0.235807359218597,0.0,0.485599994659424,0.0,6.0,7.0,45.6109008789062
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,4.0,5.0,14.0,1.57000005245209,-0.755999982357025,0.606062233448029,2.0,-0.778500020503998,2.0,0.0,0.0,20.9622993469238
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,6.0,9.0,3.0,20.0,2.23000001907349,1.56099998950958,1.37921535968781,0.0,1.17439997196198,1.0,6.0,7.0,44.5749015808105
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,5.0,7.0,0.0,15.0,2.00999999046326,2.01200008392334,0.525480031967163,0.0,0.724900007247925,0.0,5.0,5.0,13.0840997695923
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,11.0,14.0,0.0,22.0,2.77999997138977,3.45799994468689,2.82710599899292,0.0,1.6813999414444,0.0,10.0,10.0,56.4434013366699
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,5.0,6.0,19.0,1.89999997615814,0.907000005245209,0.668960392475128,3.0,0.817900002002716,1.0,0.0,0.0,28.0611000061035
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,6.0,9.0,0.0,19.0,2.23000001907349,1.51900005340576,3.00363564491272,0.0,1.73310005664825,0.0,6.0,7.0,41.125301361084
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,4.0,5.0,11.0,1.57000005245209,2.03699994087219,2.25330114364624,3.0,1.50109994411469,1.0,0.0,0.0,25.2399997711182
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,6.0,7.0,0.0,14.0,2.00999999046326,0.351000010967255,0.0272250007838011,0.0,0.165000006556511,0.0,6.0,6.0,31.6683006286621
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,5.0,6.0,12.0,1.67999994754791,-0.879999995231628,0.094249002635479,4.0,-0.307000011205673,0.0,0.0,2.0,23.117000579834
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,5.0,6.0,16.0,1.89999997615814,1.00699996948242,0.207753643393517,5.0,-0.455799996852875,2.0,0.0,1.0,24.1298999786377
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,6.0,11.0,3.0,22.0,2.23000001907349,0.96399998664856,0.618424952030182,0.0,0.786400020122528,2.0,6.0,9.0,49.6487007141113
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,9.0,10.0,12.0,1.01999998092651,2.38800001144409,2.84091019630432,3.0,1.68550002574921,2.0,0.0,0.0,18.8316993713379
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,6.0,12.0,2.0,18.0,1.89999997615814,4.25400018692017,18.1254539489746,0.0,4.25740003585815,2.0,6.0,6.0,70.5457992553711
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,6.0,12.0,6.0,22.0,2.33999991416931,1.28999996185303,0.525480031967163,4.0,0.724900007247925,3.0,6.0,8.0,50.4012985229492
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,6.0,8.0,0.0,14.0,1.89999997615814,0.901000022888184,0.33108514547348,0.0,0.575399994850159,0.0,6.0,7.0,39.2218017578125
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,6.0,11.0,0.0,13.0,1.57000005245209,3.04299998283386,5.35968780517578,0.0,2.3150999546051,0.0,6.0,7.0,51.4261016845703
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,9.0,0.0,20.0,1.89999997615814,-0.504000008106232,0.0092160003259778,0.0,0.096000000834465,0.0,0.0,0.0,34.0691986083984
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,6.0,15.0,3.0,16.0,1.12999999523163,2.85800004005432,4.57831621170044,0.0,2.13969993591309,2.0,6.0,12.0,22.6184005737305
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,12.0,17.0,4.0,30.0,2.77999997138977,0.935999989509583,3.67718982696533,0.0,1.91760003566742,4.0,12.0,6.0,78.0609970092773
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,6.0,12.0,4.0,18.0,1.89999997615814,1.82400000095367,3.82750105857849,0.0,1.95640003681183,2.0,6.0,9.0,51.1565017700195
+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%2C1-3H3,6.0,18.0,8.0,38.0,2.55999994277954,2.22199988365173,1.08284831047058,2.0,1.04059994220734,7.0,6.0,9.0,77.7130966186523
+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-1,6.0,15.0,6.0,33.0,1.89999997615814,0.619000017642975,4.93550634384155,0.0,-2.22160005569458,2.0,6.0,7.0,32.7785987854004
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.0,10.0,0.0,13.0,1.67999994754791,3.80399990081787,2.84866881370544,0.0,1.6878000497818,0.0,6.0,7.0,69.5197982788086
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,4.0,8.0,1.46000003814697,1.74000000953674,2.28553915023804,2.0,1.51180005073547,1.0,0.0,0.0,20.6555995941162
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,6.0,11.0,3.0,21.0,2.23000001907349,1.09300005435944,0.588595867156982,2.0,0.767199993133545,3.0,6.0,9.0,46.9668998718262
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,12.0,15.0,2.0,24.0,2.55999994277954,0.108000002801418,1.93766403198242,0.0,1.39199995994568,2.0,12.0,14.0,69.7322006225586
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,5.0,6.0,18.0,1.89999997615814,1.41999995708466,1.59113001823425,5.0,-1.26139998435974,3.0,0.0,0.0,21.9102993011475
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,8.0,0.0,14.0,1.89999997615814,0.439999997615814,0.0135722495615482,0.0,0.116499997675419,0.0,6.0,7.0,34.6333999633789
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,7.0,8.0,16.0,1.67999994754791,-0.175999999046326,0.00527076004073024,3.0,0.0725999996066093,4.0,0.0,5.0,28.3528003692627
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,6.0,12.0,0.0,14.0,1.46000003814697,0.903999984264374,0.0596824884414673,0.0,-0.244299992918968,0.0,6.0,7.0,35.1445999145508
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,0.0,17.0,5.0,35.0,2.11999988555908,3.2720000743866,,5.0,,5.0,0.0,8.0,
+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%2C5H2,12.0,18.0,0.0,27.0,2.45000004768372,2.26699995994568,6.1652889251709,0.0,2.48300004005432,2.0,12.0,7.0,76.7157974243164
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,28.0,2.33999991416931,2.96700000762939,1.54654097557068,9.0,-1.24360001087189,6.0,0.0,1.0,37.8881988525391
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,11.0,12.0,23.0,1.67999994754791,1.38699996471405,1.23298811912537,3.0,1.11039996147156,6.0,0.0,3.0,41.502799987793
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,14.0,8.0,33.0,1.35000002384186,3.96099996566772,13.278736114502,3.0,3.64400005340576,2.0,0.0,0.0,74.5431976318359
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,12.0,18.0,3.0,25.0,2.23000001907349,4.66699981689453,0.295500963926315,0.0,0.543600022792816,3.0,12.0,16.0,10.1204996109009
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,6.0,7.0,19.0,2.00999999046326,1.56900000572205,0.107518412172794,6.0,-0.327899992465973,3.0,0.0,2.0,27.831600189209
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,6.0,11.0,0.0,11.0,1.35000002384186,3.21300005912781,9.34463787078857,0.0,3.05690002441406,0.0,6.0,6.0,51.2977981567383
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,12.0,13.0,40.0,2.67000007629395,5.33599996566772,12.7234888076782,12.0,-3.56699991226196,10.0,0.0,0.0,43.9490013122559
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,6.0,11.0,2.0,17.0,1.78999996185303,2.12899994850159,1.16445684432983,0.0,1.07910001277924,1.0,6.0,8.0,48.6371994018555
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,10.0,11.0,25.0,2.00999999046326,0.947000026702881,1.65019714832306,3.0,1.28460001945496,6.0,0.0,5.0,41.7549018859863
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,13.0,0.0,27.0,2.33999991416931,2.53099989891052,2.77622246742249,0.0,1.66620004177094,0.0,0.0,1.0,51.1352005004883
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,8.0,1.0,19.0,1.89999997615814,2.0239999294281,0.0244922507554293,0.0,-0.156499996781349,1.0,0.0,0.0,31.7752990722656
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,3.0,4.0,12.0,1.46000003814697,-1.38499999046326,0.142657294869423,0.0,-0.377700001001358,0.0,0.0,2.0,19.5755004882812
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,6.0,11.0,5.0,21.0,2.45000004768372,1.24000000953674,2.77888894081116,4.0,1.66700005531311,1.0,6.0,6.0,48.0999984741211
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,15.0,16.0,38.0,2.33999991416931,2.63199996948242,1.29686546325684,4.0,-1.13880002498627,11.0,0.0,3.0,54.5499992370605
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,12.0,16.0,2.0,25.0,2.67000007629395,1.56599998474121,1.87991523742676,0.0,1.37109994888306,3.0,12.0,15.0,67.2599029541016
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,10.0,11.0,29.0,2.23000001907349,3.58699989318848,3.54079484939575,9.0,-1.88170003890991,7.0,0.0,3.0,35.1367988586426
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,7.0,0.0,19.0,1.78999996185303,-0.312000006437302,0.648186028003693,0.0,-0.80510002374649,0.0,0.0,0.0,30.0331993103027
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,6.0,9.0,2.0,17.0,2.00999999046326,0.975000023841858,0.116758890450001,0.0,0.341699987649918,1.0,6.0,8.0,39.2047996520996
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,12.0,16.0,3.0,26.0,2.67000007629395,1.40799999237061,1.46289026737213,0.0,1.20949995517731,3.0,12.0,15.0,69.3609008789062
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,9.0,3.0,22.0,1.78999996185303,-1.0460000038147,0.282598555088043,2.0,-0.531599998474121,2.0,0.0,0.0,35.3549003601074
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,4.0,5.0,16.0,1.78999996185303,0.670000016689301,0.0812250003218651,2.0,0.284999996423721,2.0,0.0,0.0,23.2810001373291
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,4.0,5.0,12.0,1.57000005245209,0.726000010967255,0.0879122465848923,3.0,0.296499997377396,1.0,0.0,0.0,22.1889991760254
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,6.0,13.0,4.0,26.0,2.45000004768372,1.44700002670288,1.31675624847412,3.0,1.14750003814697,3.0,6.0,11.0,59.8922004699707
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,9.0,10.0,27.0,2.33999991416931,3.69799995422363,2.58309173583984,9.0,-1.60720002651215,6.0,0.0,1.0,34.1161003112793
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,8.0,0.0,18.0,1.89999997615814,2.71000003814697,0.055601641535759,0.0,0.235799998044968,0.0,0.0,0.0,29.6734008789062
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.0,11.0,4.0,20.0,2.00999999046326,0.61599999666214,0.103555239737034,2.0,0.321799993515015,1.0,6.0,10.0,45.7897987365723
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,6.0,7.0,17.0,1.78999996185303,2.81399989128113,0.419644832611084,5.0,0.647800028324127,4.0,0.0,0.0,29.3903999328613
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,5.0,6.0,12.0,1.67999994754791,2.02500009536743,4.65394306182861,4.0,2.15729999542236,2.0,0.0,2.0,29.4885005950928
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,6.0,8.0,0.0,12.0,1.67999994754791,0.455000013113022,0.00159201002679765,0.0,0.0399000011384487,0.0,6.0,7.0,33.0279006958008
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,4.0,5.0,11.0,1.78999996185303,-0.0729999989271164,0.326955229043961,4.0,0.571799993515015,1.0,0.0,2.0,19.4927997589111
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,6.0,8.0,0.0,14.0,1.89999997615814,1.08599996566772,1.50822961330414,0.0,1.22809994220734,0.0,6.0,6.0,36.7667007446289
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,11.0,11.0,0.0,17.0,2.33999991416931,0.874000012874603,1.1835263967514,0.0,1.08790004253387,0.0,10.0,10.0,46.8578987121582
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,6.0,11.0,4.0,25.0,2.45000004768372,2.71799993515015,4.84396076202393,3.0,2.20090007781982,1.0,6.0,7.0,50.4679985046387
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,8.0,9.0,21.0,1.78999996185303,0.474000006914139,0.0197683591395617,2.0,0.140599995851517,5.0,0.0,3.0,32.7500991821289
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,6.0,10.0,3.0,18.0,1.89999997615814,0.902999997138977,0.00497025018557906,0.0,-0.0705000013113022,1.0,6.0,10.0,41.7619018554688
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,6.0,15.0,9.0,32.0,2.23000001907349,1.45899999141693,2.23084092140198,2.0,1.49360001087189,6.0,6.0,6.0,63.6052017211914
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,6.0,7.0,21.0,2.00999999046326,1.78600001335144,0.00247009005397558,3.0,-0.0496999993920326,2.0,0.0,0.0,32.0097007751465
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,6.0,10.0,4.0,20.0,1.78999996185303,0.781000018119812,6.57050704956055,2.0,-2.56329989433289,2.0,0.0,3.0,9.5034999847412
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,4.0,5.0,11.0,1.57000005245209,2.09800004959106,1.4976863861084,3.0,1.22379994392395,2.0,0.0,0.0,23.5671997070312
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,6.0,10.0,2.0,15.0,1.67999994754791,2.57800006866455,0.256947606801987,0.0,-0.506900012493134,1.0,6.0,10.0,5.45039987564087
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,7.0,8.0,22.0,2.11999988555908,2.14499998092651,1.06461119651794,7.0,-1.03180003166199,4.0,0.0,1.0,29.9531002044678
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,6.0,8.0,0.0,12.0,1.89999997615814,1.97000002861023,4.58302450180054,0.0,2.14079999923706,0.0,6.0,6.0,40.3881988525391
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,4.0,5.0,15.0,1.78999996185303,0.851000010967255,0.947507560253143,4.0,-0.973399996757507,2.0,0.0,0.0,18.9986991882324
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,6.0,10.0,2.0,16.0,1.89999997615814,0.697000026702881,0.0122766401618719,0.0,-0.110799998044968,1.0,6.0,10.0,39.2406005859375
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,5.0,6.0,16.0,1.89999997615814,0.690999984741211,0.00839055981487036,5.0,-0.0916000008583069,2.0,0.0,1.0,26.2418003082275
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,13.0,7.0,29.0,2.00999999046326,2.95799994468689,0.133809641003609,2.0,-0.365799993276596,4.0,0.0,4.0,42.7302017211914
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,6.0,9.0,2.0,14.0,2.00999999046326,0.757000029087067,0.855995059013367,0.0,0.92519998550415,1.0,6.0,8.0,36.157398223877
+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%2C1H3,6.0,17.0,10.0,44.0,3.10999989509583,5.94299983978271,4.7489128112793,10.0,-2.17919993400574,9.0,6.0,7.0,67.342399597168
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,8.0,9.0,21.0,2.00999999046326,1.59700000286102,1.24322497844696,3.0,1.11500000953674,3.0,0.0,5.0,35.9161987304688
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,6.0,8.0,0.0,18.0,2.33999991416931,2.8659999370575,5.27253437042236,0.0,2.29620003700256,0.0,6.0,6.0,39.5197982788086
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,6.0,10.0,4.0,21.0,2.33999991416931,1.61300003528595,1.57577812671661,3.0,1.25530004501343,3.0,6.0,7.0,48.4429016113281
+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%29,6.0,15.0,5.0,30.0,2.23000001907349,2.27300000190735,0.413577616214752,0.0,0.643100023269653,4.0,6.0,11.0,61.6697998046875
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,28.0,2.33999991416931,3.28299999237061,2.58502078056335,9.0,-1.60780000686646,6.0,0.0,1.0,35.7762985229492
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,6.0,9.0,2.0,17.0,2.00999999046326,0.902999997138977,0.300632894039154,0.0,0.54830002784729,1.0,6.0,7.0,39.4080009460449
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,8.0,9.0,27.0,2.23000001907349,3.12700009346008,4.51732492446899,8.0,-2.12540006637573,6.0,0.0,0.0,30.6450996398926
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,6.0,12.0,3.0,16.0,1.89999997615814,1.75899994373322,4.60102510452271,0.0,2.14499998092651,1.0,6.0,8.0,41.1487998962402
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,10.0,2.0,24.0,2.55999994277954,3.79399991035461,2.64387607574463,2.0,1.62600004673004,2.0,6.0,6.0,49.2165985107422
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,6.0,9.0,0.0,12.0,1.78999996185303,2.54699993133545,6.2975902557373,0.0,2.50950002670288,0.0,6.0,6.0,45.1044006347656
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,6.0,11.0,5.0,26.0,2.45000004768372,2.40700006484985,2.80629515647888,2.0,1.67519998550415,3.0,6.0,7.0,53.1624984741211
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,6.0,8.0,2.0,17.0,2.11999988555908,0.998000025749207,0.407682240009308,0.0,0.638499975204468,1.0,6.0,7.0,39.280200958252
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,6.0,7.0,15.0,1.78999996185303,0.231000006198883,0.223728999495506,5.0,-0.47299998998642,2.0,0.0,1.0,26.0900001525879
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,6.0,10.0,2.0,16.0,1.67999994754791,1.65299999713898,0.634412229061127,0.0,-0.796500027179718,1.0,6.0,10.0,7.10790014266968
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,6.0,7.0,22.0,2.00999999046326,1.92200005054474,3.38192105293274,6.0,-1.83899998664856,4.0,0.0,0.0,26.4794006347656
+InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,24.0,2.0,52.0,3.44000005722046,6.31599998474121,3.8734176158905,2.0,1.96809995174408,2.0,0.0,3.0,89.8181991577148
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,6.0,12.0,0.0,14.0,1.46000003814697,3.39100003242493,3.06950402259827,0.0,1.75199997425079,0.0,6.0,8.0,53.0316009521484
+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-1,6.0,14.0,8.0,37.0,2.67000007629395,4.56099987030029,,2.0,,5.0,6.0,6.0,
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,8.0,0.0,17.0,2.23000001907349,2.99699997901917,0.184212639927864,0.0,0.429199993610382,0.0,0.0,2.0,29.6931991577148
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,6.0,7.0,21.0,2.00999999046326,2.74300003051758,0.0197121594101191,3.0,0.140400007367134,4.0,0.0,0.0,34.8385009765625
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,4.0,5.0,11.0,1.57000005245209,0.24099999666214,0.000445209996541962,0.0,0.0210999995470047,1.0,0.0,3.0,17.4127998352051
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,6.0,10.0,0.0,22.0,2.33999991416931,1.70000004768372,4.75022029876709,0.0,2.17950010299683,0.0,6.0,7.0,45.407299041748
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,5.0,6.0,14.0,1.89999997615814,0.386999994516373,0.135350406169891,5.0,0.367900013923645,1.0,0.0,2.0,24.4908008575439
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,5.0,6.0,16.0,1.89999997615814,1.44900000095367,0.0180364903062582,4.0,-0.134299993515015,2.0,0.0,1.0,24.4582996368408
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,6.0,12.0,3.0,18.0,1.67999994754791,1.19200003147125,0.464305967092514,0.0,-0.681400001049042,2.0,6.0,12.0,10.3273000717163
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,6.0,9.0,2.0,20.0,2.23000001907349,1.39100003242493,0.101124003529549,2.0,0.317999988794327,1.0,6.0,7.0,43.6360015869141
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,6.0,7.0,19.0,2.00999999046326,1.47300004959106,0.255631357431412,6.0,-0.505599975585938,3.0,0.0,2.0,29.3173007965088
+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%2C1-2H3,6.0,18.0,11.0,34.0,1.89999997615814,4.23000001907349,15.8834133148193,2.0,3.98539996147156,8.0,6.0,6.0,92.4509963989258
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,6.0,7.0,0.0,13.0,2.00999999046326,0.94599997997284,0.706104099750519,0.0,0.840300023555756,0.0,6.0,7.0,32.5612983703613
+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,0.0,15.0,16.0,42.0,3.0,4.28999996185303,13.7003622055054,12.0,3.7014000415802,7.0,0.0,2.0,73.6714019775391
+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%2C9H2,6.0,18.0,4.0,33.0,2.23000001907349,3.79500007629395,8.86669731140137,0.0,2.97769999504089,3.0,6.0,6.0,137.143600463867
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,5.0,6.0,16.0,2.11999988555908,2.74000000953674,5.32594060897827,4.0,2.30780005455017,1.0,0.0,4.0,28.8584003448486
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,6.0,0.0,15.0,1.67999994754791,0.0209999997168779,0.30969226360321,0.0,-0.556500017642975,0.0,0.0,0.0,23.1618003845215
+InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,6.0,19.0,7.0,42.0,2.45000004768372,1.1710000038147,1.02697956562042,3.0,-1.01339995861053,9.0,6.0,9.0,77.3302001953125
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,6.0,11.0,2.0,16.0,1.78999996185303,2.33400011062622,0.0571210011839867,0.0,-0.238999992609024,2.0,6.0,11.0,9.17969989776611
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.0,8.0,2.0,18.0,2.33999991416931,2.93799996376038,2.2943160533905,2.0,1.51470005512238,1.0,6.0,6.0,40.0862007141113
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,6.0,7.0,19.0,2.00999999046326,1.47300004959106,0.255631357431412,6.0,-0.505599975585938,3.0,0.0,2.0,29.3173007965088
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,8.0,3.0,22.0,1.78999996185303,1.84599995613098,0.0519384108483791,2.0,0.227899998426437,2.0,0.0,0.0,33.1856002807617
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,4.0,5.0,14.0,1.57000005245209,-0.814999997615814,1.43448531627655,3.0,-1.19770002365112,1.0,0.0,0.0,20.7954998016357
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,7.0,8.0,22.0,2.33999991416931,3.12800002098083,9.68703365325928,6.0,3.11240005493164,1.0,0.0,4.0,40.2053985595703
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,6.0,10.0,0.0,14.0,1.67999994754791,2.23699998855591,1.02941310405731,0.0,1.01460003852844,0.0,6.0,8.0,43.5992012023926
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,6.0,10.0,3.0,23.0,2.33999991416931,1.81299996376038,1.78302609920502,2.0,1.33529996871948,2.0,6.0,7.0,47.8559989929199
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,17.0,18.0,44.0,2.55999994277954,3.76999998092651,1.28867900371552,10.0,-1.13520002365112,13.0,0.0,3.0,59.1324005126953
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,4.0,5.0,7.0,1.57000005245209,-0.657000005245209,0.0108576398342848,3.0,0.10419999808073,0.0,0.0,2.0,16.9463996887207
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,13.0,0.0,25.0,2.45000004768372,1.84200000762939,0.728291571140289,0.0,-0.853399991989136,0.0,0.0,2.0,42.521800994873
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,6.0,10.0,3.0,14.0,1.67999994754791,2.77900004386902,0.486785292625427,0.0,0.697700023651123,1.0,6.0,9.0,8.50139999389648
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,6.0,11.0,2.0,16.0,1.57000005245209,1.74899995326996,0.00272484007291496,0.0,-0.0522000007331371,1.0,6.0,10.0,12.72350025177
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,3.0,4.0,9.0,1.46000003814697,0.577000021934509,0.0197683591395617,2.0,-0.140599995851517,0.0,0.0,3.0,15.2531995773315
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,6.0,10.0,2.0,15.0,1.89999997615814,1.35500001907349,0.674040973186493,0.0,0.82099997997284,1.0,6.0,9.0,42.3512992858887
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,10.0,11.0,34.0,2.45000004768372,4.19799995422363,8.94608116149902,10.0,-2.9909999370575,8.0,0.0,0.0,38.1258010864258
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,8.0,9.0,23.0,2.23000001907349,2.35999989509583,0.716562271118164,8.0,-0.846499979496002,4.0,0.0,2.0,31.2717990875244
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,8.0,0.0,21.0,1.89999997615814,0.940999984741211,0.00988036021590233,0.0,-0.0993999987840652,0.0,0.0,0.0,31.9680995941162
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,12.0,17.0,3.0,25.0,2.33999991416931,4.78200006484985,0.0402804911136627,0.0,-0.200699999928474,3.0,12.0,16.0,4.5048999786377
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,6.0,7.0,17.0,2.00999999046326,0.763000011444092,0.0495062507688999,5.0,0.222499996423721,1.0,0.0,2.0,27.1746006011963
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,4.0,5.0,16.0,1.78999996185303,0.783999979496002,1.59516894817352,4.0,-1.26300001144409,2.0,0.0,0.0,20.6562004089355
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,6.0,8.0,0.0,12.0,1.89999997615814,2.32200002670288,5.33055734634399,0.0,2.30879998207092,0.0,6.0,6.0,46.0242004394531
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,3.0,3.0,5.0,1.24000000953674,3.68799996376038,0.51609855890274,0.0,0.718400001525879,0.0,0.0,0.0,45.6068992614746
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,5.0,6.0,9.0,1.24000000953674,0.976999998092651,1.26202750205994,2.0,1.12339997291565,1.0,0.0,3.0,23.8766002655029
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,8.0,0.0,21.0,1.89999997615814,0.34400001168251,0.301950246095657,0.0,-0.549499988555908,0.0,0.0,0.0,32.9366989135742
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,8.0,9.0,28.0,2.23000001907349,2.77500009536743,2.96390652656555,5.0,1.72160005569458,2.0,0.0,0.0,41.8714981079102
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,6.0,11.0,2.0,19.0,2.00999999046326,0.58899998664856,0.00214368989691138,0.0,-0.0463000014424324,2.0,6.0,10.0,44.2785987854004
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,6.0,11.0,3.0,19.0,2.00999999046326,1.21899998188019,2.62828946113586,0.0,1.62119996547699,1.0,6.0,9.0,49.1105003356934
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,6.0,9.0,0.0,21.0,2.45000004768372,3.25799989700317,7.52185487747192,0.0,2.74259996414185,0.0,6.0,6.0,43.8017997741699
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,8.0,9.0,21.0,2.00999999046326,1.61099994182587,1.1972736120224,3.0,1.09420001506805,4.0,0.0,5.0,35.3437995910645
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,9.0,10.0,26.0,2.11999988555908,2.72900009155273,1.36960208415985,6.0,-1.17030000686646,6.0,0.0,3.0,33.9734001159668
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,6.0,12.0,3.0,16.0,1.46000003814697,2.5699999332428,0.00868623983114958,0.0,-0.0931999981403351,2.0,6.0,12.0,5.77159976959229
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,4.0,5.0,11.0,1.57000005245209,2.7739999294281,2.28856372833252,3.0,1.51279997825623,2.0,0.0,0.0,29.534200668335
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,6.0,9.0,3.0,16.0,2.00999999046326,-0.24600000679493,0.534214794635773,2.0,-0.73089998960495,1.0,6.0,8.0,36.9365997314453
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.0,0.0,11.0,1.78999996185303,0.757000029087067,0.233965694904327,0.0,-0.483700007200241,0.0,0.0,3.0,18.8031997680664
+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%2C1-2H3,6.0,20.0,7.0,42.0,2.77999997138977,3.22399997711182,0.0384944416582584,4.0,-0.196199998259544,10.0,6.0,12.0,73.9672012329102
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,6.0,12.0,4.0,19.0,2.11999988555908,0.310999989509583,1.11957561969757,0.0,1.05809998512268,2.0,6.0,11.0,46.7025985717773
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,15.0,16.0,31.0,1.67999994754791,1.37399995326996,3.3441436290741,2.0,1.8286999464035,9.0,0.0,10.0,51.3498992919922
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,6.0,12.0,3.0,17.0,1.67999994754791,1.32000005245209,1.03836095333099,0.0,1.01900005340576,1.0,6.0,7.0,39.847900390625
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,6.0,11.0,3.0,16.0,1.78999996185303,1.90900003910065,3.47300505638123,0.0,1.86360001564026,1.0,6.0,9.0,47.6445007324219
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,3.0,4.0,13.0,1.67999994754791,0.215000003576279,0.950625002384186,3.0,-0.975000023841858,1.0,0.0,0.0,17.7446002960205
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,6.0,9.0,0.0,16.0,2.00999999046326,1.49300003051758,2.74034905433655,0.0,1.6554000377655,0.0,6.0,7.0,41.5595016479492
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,6.0,11.0,2.0,17.0,1.57000005245209,1.54799997806549,1.57954621315002,0.0,-1.25680005550385,1.0,6.0,11.0,9.67249965667725
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,3.0,4.0,11.0,1.46000003814697,-1.27499997615814,1.40896904468536,2.0,-1.18700003623962,1.0,0.0,0.0,16.2110996246338
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,6.0,12.0,6.0,28.0,2.55999994277954,2.61899995803833,2.75427222251892,4.0,1.65960001945496,3.0,6.0,6.0,55.3855018615723
+InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,15.0,16.0,36.0,2.33999991416931,2.92600011825562,0.910116016864777,4.0,-0.953999996185303,10.0,0.0,8.0,55.6199989318848
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,17.0,44.0,2.23000001907349,3.35999989509583,2.68304395675659,4.0,-1.63800001144409,12.0,0.0,5.0,60.3110008239746
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,6.0,11.0,5.0,25.0,2.45000004768372,2.61700010299683,0.0837523564696312,4.0,0.289400011301041,4.0,6.0,7.0,48.3367004394531
+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%29,6.0,14.0,6.0,24.0,1.89999997615814,2.31599998474121,3.32734084129333,0.0,1.82410001754761,2.0,6.0,10.0,62.086799621582
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,6.0,9.0,2.0,20.0,2.23000001907349,0.785000026226044,0.0536385588347912,2.0,-0.231600001454353,1.0,6.0,6.0,40.9931983947754
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,5.0,6.0,14.0,1.67999994754791,2.45600008964539,0.875721633434296,4.0,0.935800015926361,3.0,0.0,0.0,26.4787998199463
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,9.0,0.0,25.0,2.23000001907349,2.27999997138977,2.38795208930969,0.0,1.54530000686646,0.0,0.0,0.0,38.0587005615234
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,4.0,5.0,15.0,1.57000005245209,-0.984000027179718,3.11381316184998,3.0,-1.76460003852844,2.0,0.0,0.0,20.7801990509033
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,6.0,13.0,2.0,17.0,1.35000002384186,2.46499991416931,0.306362241506577,0.0,-0.55349999666214,2.0,6.0,13.0,8.33619976043701
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,6.0,11.0,2.0,19.0,2.00999999046326,1.01800000667572,0.00214368989691138,0.0,-0.0463000014424324,2.0,6.0,10.0,44.2785987854004
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,12.0,13.0,36.0,2.67000007629395,5.40500020980835,6.10682964324951,12.0,-2.47119998931885,9.0,0.0,1.0,42.8508987426758
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,6.0,9.0,3.0,14.0,1.78999996185303,2.89400005340576,0.00217155995778739,0.0,-0.0465999990701675,1.0,6.0,9.0,2.88579988479614
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,7.0,8.0,20.0,2.11999988555908,1.05999994277954,1.06523036956787,5.0,1.0320999622345,1.0,0.0,2.0,32.6320991516113
+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-1,0.0,16.0,5.0,34.0,2.00999999046326,2.61400008201599,,5.0,,4.0,0.0,8.0,
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,12.0,13.0,0.0,21.0,2.55999994277954,1.79499995708466,0.534068644046783,0.0,0.730799973011017,1.0,12.0,12.0,55.9019012451172
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,7.0,8.0,25.0,2.11999988555908,2.4909999370575,4.52412891387939,7.0,-2.12700009346008,5.0,0.0,0.0,29.3910007476807
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,4.0,5.0,9.0,1.57000005245209,2.09899997711182,2.30493116378784,3.0,1.51820003986359,1.0,0.0,2.0,25.2765998840332
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,6.0,12.0,2.0,22.0,2.11999988555908,1.19900000095367,0.0116208400577307,0.0,-0.107799999415874,2.0,6.0,10.0,48.7551002502441
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,6.0,12.0,2.0,19.0,1.89999997615814,1.34200000762939,0.165160953998566,0.0,0.406399995088577,2.0,6.0,10.0,51.812801361084
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,12.0,17.0,3.0,26.0,2.55999994277954,2.125,2.28070402145386,0.0,1.51020002365112,3.0,12.0,16.0,67.9163970947266
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,6.0,10.0,0.0,17.0,2.23000001907349,1.067999958992,0.764050781726837,0.0,0.874100029468536,0.0,6.0,7.0,39.8465003967285
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,6.0,8.0,0.0,17.0,2.11999988555908,0.926999986171722,0.426539599895477,0.0,0.65310001373291,0.0,6.0,7.0,38.7876014709473
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,6.0,12.0,4.0,20.0,1.89999997615814,0.936999976634979,0.00861184019595385,0.0,0.092799998819828,2.0,6.0,11.0,44.9351005554199
+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%29,6.0,15.0,5.0,32.0,2.45000004768372,3.13299989700317,6.51474571228027,0.0,2.5524001121521,3.0,6.0,10.0,63.434398651123
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,6.0,10.0,3.0,19.0,2.11999988555908,0.119000002741814,0.0589518398046494,2.0,-0.242799997329712,1.0,6.0,9.0,44.0559005737305
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,6.0,12.0,5.0,23.0,2.11999988555908,0.601000010967255,0.0743652880191803,2.0,0.272700011730194,3.0,6.0,10.0,49.567699432373
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,6.0,12.0,2.0,16.0,1.67999994754791,2.4300000667572,0.255328088998795,0.0,0.505299985408783,2.0,6.0,11.0,14.7952995300293
+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-1,6.0,9.0,3.0,15.0,1.89999997615814,2.18499994277954,,0.0,,1.0,6.0,9.0,
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,4.0,5.0,16.0,1.78999996185303,0.675000011920929,0.971604466438293,4.0,-0.985700011253357,1.0,0.0,0.0,22.3290004730225
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,6.0,11.0,2.0,16.0,1.78999996185303,2.54500007629395,0.0571210011839867,0.0,-0.238999992609024,2.0,6.0,11.0,9.17969989776611
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,6.0,9.0,0.0,15.0,2.00999999046326,2.36199998855591,6.69360399246216,0.0,2.58719992637634,0.0,6.0,6.0,44.6702003479004
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,6.0,12.0,3.0,17.0,1.89999997615814,2.34200000762939,4.2435998916626,2.0,2.05999994277954,1.0,6.0,8.0,54.6547012329102
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,10.0,11.0,31.0,2.45000004768372,3.85199999809265,3.59405755996704,10.0,-1.89579999446869,7.0,0.0,1.0,38.6879005432129
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,6.0,10.0,3.0,17.0,1.89999997615814,1.31400001049042,0.317081600427628,0.0,0.563099980354309,1.0,6.0,10.0,39.8176002502441
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,3.0,4.0,8.0,1.67999994754791,-0.231000006198883,0.0999824404716492,3.0,0.316199988126755,0.0,0.0,2.0,15.0410003662109
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,6.0,12.0,5.0,22.0,2.11999988555908,1.65199995040894,0.821379661560059,2.0,0.906300008296967,3.0,6.0,10.0,47.6234016418457
+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%2Fs1,0.0,22.0,7.0,55.0,3.54999995231628,7.24399995803833,6.27151870727539,5.0,2.50430011749268,4.0,0.0,2.0,89.8442993164062
+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-1,6.0,10.0,4.0,25.0,2.23000001907349,3.46499991416931,,0.0,,1.0,6.0,7.0,
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,9.0,3.0,24.0,1.78999996185303,-1.30900001525879,1.18265628814697,2.0,-1.08749997615814,2.0,0.0,0.0,38.6932983398438
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,9.0,10.0,10.0,1.24000000953674,4.4520001411438,13.2059564590454,4.0,3.6340000629425,1.0,0.0,4.0,50.6963996887207
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,6.0,13.0,7.0,25.0,2.45000004768372,1.80599999427795,5.20843696594238,3.0,2.28220009803772,4.0,6.0,6.0,55.1688003540039
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,3.0,4.0,9.0,1.46000003814697,0.266000002622604,0.0943718403577805,2.0,0.307200014591217,1.0,0.0,0.0,17.6046009063721
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,6.0,0.0,12.0,2.11999988555908,2.08200001716614,1.96953153610229,0.0,1.40339994430542,0.0,6.0,6.0,30.9557991027832
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.0,10.0,0.0,13.0,1.67999994754791,2.99399995803833,4.83296251296997,0.0,2.19840002059937,0.0,6.0,7.0,55.1638984680176
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,12.0,15.0,2.0,24.0,2.77999997138977,2.26600003242493,4.6302433013916,0.0,2.15179991722107,2.0,12.0,14.0,64.8173980712891
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,9.0,10.0,26.0,2.11999988555908,2.62400007247925,0.266565680503845,6.0,-0.516300022602081,6.0,0.0,3.0,35.464900970459
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,8.0,9.0,27.0,2.23000001907349,3.41100001335144,7.0639009475708,3.0,2.65779995918274,2.0,0.0,0.0,46.7944984436035
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,6.0,15.0,4.0,26.0,2.00999999046326,0.460999995470047,0.0262764096260071,0.0,-0.162100002169609,4.0,6.0,13.0,56.0421981811523
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,7.0,8.0,20.0,1.89999997615814,1.87999999523163,1.03571331501007,6.0,-1.01769995689392,4.0,0.0,3.0,26.4020004272461
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,6.0,7.0,21.0,2.00999999046326,1.51699995994568,0.606996834278107,5.0,-0.779100000858307,2.0,0.0,0.0,28.2206993103027
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,6.0,7.0,21.0,2.00999999046326,1.9889999628067,2.40064024925232,6.0,-1.54939997196198,4.0,0.0,0.0,24.8218994140625
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,5.0,6.0,14.0,1.67999994754791,0.663999974727631,0.0737122520804405,2.0,0.271499991416931,2.0,0.0,3.0,21.706600189209
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,5.0,6.0,16.0,1.89999997615814,0.731000006198883,0.23078416287899,4.0,0.480399996042252,1.0,0.0,1.0,25.8570003509521
+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%29,6.0,17.0,5.0,33.0,1.78999996185303,-0.279000014066696,1.33888041973114,0.0,-1.1570999622345,1.0,6.0,6.0,35.7252006530762
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,6.0,13.0,4.0,20.0,1.78999996185303,2.2409999370575,0.00125315994955599,0.0,-0.0353999994695187,3.0,6.0,12.0,14.8741998672485
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,8.0,9.0,27.0,2.23000001907349,2.85500001907349,1.58911240100861,7.0,-1.26059997081757,5.0,0.0,0.0,35.0635986328125
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,12.0,13.0,37.0,2.67000007629395,4.98999977111816,6.10979509353638,12.0,-2.47180008888245,9.0,0.0,1.0,44.511100769043
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,6.0,12.0,5.0,28.0,2.55999994277954,3.28699994087219,3.48120975494385,4.0,1.86580002307892,2.0,6.0,7.0,55.3163986206055
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,6.0,10.0,2.0,19.0,2.33999991416931,2.72199988365173,6.12859535217285,2.0,2.47560000419617,2.0,6.0,8.0,48.9906005859375
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,6.0,11.0,2.0,14.0,1.78999996185303,2.42199993133545,1.54853141307831,0.0,1.24440002441406,0.0,6.0,9.0,62.1787986755371
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,6.0,12.0,3.0,17.0,1.67999994754791,1.32000005245209,1.03836095333099,0.0,1.01900005340576,1.0,6.0,7.0,39.847900390625
+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%2C1-2H3,6.0,17.0,4.0,29.0,1.78999996185303,4.0939998626709,18.5795478820801,4.0,-4.31040000915527,4.0,6.0,13.0,75.2729034423828
+InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,6.0,13.0,0.0,26.0,2.23000001907349,3.64199995994568,0.413191825151443,0.0,-0.642799973487854,2.0,6.0,6.0,22.4853992462158
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,3.0,4.0,12.0,1.46000003814697,-1.34200000762939,2.18034744262695,2.0,-1.47660005092621,1.0,0.0,0.0,17.8686008453369
+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%2C1-2H3,12.0,22.0,3.0,33.0,2.45000004768372,4.97800016403198,13.5306262969971,3.0,3.67840003967285,2.0,12.0,7.0,95.1718978881836
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,6.0,0.0,13.0,1.67999994754791,2.30599999427795,1.35536158084869,0.0,1.16419994831085,0.0,0.0,0.0,32.1264991760254
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,6.0,10.0,1.0,16.0,2.11999988555908,1.63699996471405,4.233717918396,0.0,2.0576000213623,0.0,6.0,8.0,44.9324989318848
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,4.0,5.0,6.0,1.35000002384186,2.64199995994568,3.03735184669495,2.0,1.74279999732971,0.0,0.0,2.0,25.2621994018555
+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%29,6.0,15.0,5.0,31.0,2.23000001907349,1.86500000953674,1.98584461212158,0.0,1.40919995307922,3.0,6.0,11.0,63.4287986755371
+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%2C1-2H3,0.0,5.0,0.0,13.0,1.78999996185303,0.526000022888184,0.499707609415054,0.0,-0.706900000572205,0.0,0.0,0.0,16.86669921875
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,6.0,11.0,4.0,22.0,2.23000001907349,0.372000008821487,0.0277555603533983,3.0,-0.166600003838539,2.0,6.0,9.0,49.0793991088867
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,4.0,5.0,15.0,1.78999996185303,0.578999996185303,0.0154256401583552,3.0,0.124200001358986,1.0,0.0,0.0,21.5445995330811
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,28.0,2.11999988555908,3.71399998664856,0.568817615509033,3.0,0.754199981689453,7.0,0.0,0.0,52.0564002990723
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,6.0,0.0,11.0,1.89999997615814,-0.0410000011324883,0.079185962677002,0.0,-0.281399995088577,0.0,6.0,6.0,27.3862991333008
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,5.0,6.0,19.0,1.89999997615814,1.35300004482269,2.40560102462769,5.0,-1.55099999904633,3.0,0.0,0.0,23.5678005218506
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,5.0,6.0,11.0,1.46000003814697,2.37899994850159,4.8651123046875,3.0,2.2056999206543,2.0,0.0,0.0,29.6690998077393
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,6.0,10.0,3.0,22.0,2.33999991416931,2.37100005149841,0.221276164054871,3.0,0.470400005578995,2.0,6.0,7.0,45.0168991088867
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,6.0,15.0,2.0,21.0,1.57000005245209,1.36099994182587,0.0189612898975611,0.0,0.137700006365776,3.0,6.0,13.0,27.659200668335
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,6.0,11.0,2.0,14.0,1.78999996185303,1.52999997138977,2.00732231140137,0.0,1.41680002212524,0.0,6.0,9.0,46.9721984863281
+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%29,6.0,13.0,5.0,22.0,2.00999999046326,2.10400009155273,2.88490223884583,3.0,1.6985000371933,2.0,6.0,9.0,58.6402015686035
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,7.0,8.0,24.0,2.11999988555908,2.55800008773804,3.37603878974915,7.0,-1.83739995956421,5.0,0.0,0.0,27.7334995269775
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,6.0,14.0,0.0,21.0,2.45000004768372,0.672999978065491,1.66952240467072,0.0,1.29209995269775,0.0,6.0,12.0,53.7331008911133
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,6.0,8.0,0.0,12.0,1.89999997615814,1.97000002861023,4.58302450180054,0.0,2.14079999923706,0.0,6.0,6.0,40.3881988525391
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,11.0,12.0,37.0,2.55999994277954,4.76700019836426,10.7518405914307,11.0,-3.27900004386902,9.0,0.0,0.0,41.0373992919922
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,6.0,10.0,2.0,14.0,1.89999997615814,1.12300002574921,1.6741771697998,0.0,1.29390001296997,1.0,6.0,8.0,40.8736000061035
+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-1,0.0,16.0,5.0,34.0,2.00999999046326,3.06900000572205,,5.0,,4.0,0.0,8.0,
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,12.0,14.0,0.0,23.0,2.67000007629395,2.16300010681152,3.09443283081055,0.0,1.75909996032715,2.0,12.0,13.0,62.1861000061035
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,6.0,14.0,7.0,33.0,2.55999994277954,3.05200004577637,2.20017886161804,6.0,-1.48329997062683,6.0,6.0,8.0,57.7097015380859
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,6.0,11.0,0.0,13.0,1.57000005245209,3.04299998283386,5.35968780517578,0.0,2.3150999546051,0.0,6.0,7.0,51.4261016845703
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,10.0,11.0,23.0,1.78999996185303,1.18900001049042,0.311363995075226,3.0,0.558000028133392,6.0,0.0,3.0,37.1136016845703
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,6.0,11.0,1.0,19.0,2.00999999046326,0.25,0.831196904182434,0.0,0.911700010299683,0.0,6.0,9.0,42.168701171875
+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%29,0.0,16.0,5.0,34.0,2.11999988555908,3.06900000572205,0.0541492886841297,4.0,-0.232700005173683,4.0,0.0,8.0,58.051399230957
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,10.0,11.0,30.0,2.23000001907349,2.31599998474121,2.99255394935608,4.0,-1.72990000247955,7.0,0.0,3.0,41.6621017456055
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,3.0,5.0,1.24000000953674,2.07399988174438,2.6153359413147,0.0,1.6172000169754,0.0,0.0,0.0,21.364200592041
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,6.0,14.0,5.0,29.0,2.33999991416931,2.15799999237061,0.524320781230927,2.0,0.72409999370575,4.0,6.0,10.0,59.8418006896973
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,6.0,9.0,1.0,16.0,2.23000001907349,1.48199999332428,2.85238313674927,0.0,1.68889999389648,0.0,6.0,8.0,40.2163009643555
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,7.0,8.0,22.0,1.89999997615814,2.87599992752075,1.65276730060577,3.0,1.28559994697571,3.0,0.0,0.0,45.9776000976562
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,6.0,9.0,3.0,16.0,2.00999999046326,1.38800001144409,1.26832640171051,0.0,1.12619996070862,1.0,6.0,9.0,38.212100982666
+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%29,6.0,16.0,5.0,32.0,1.78999996185303,,0.860256254673004,2.0,-0.927500009536743,3.0,6.0,10.0,37.1203994750977
+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%2C1-2H3,6.0,20.0,7.0,42.0,2.77999997138977,3.43499994277954,0.0384944416582584,4.0,-0.196199998259544,10.0,6.0,12.0,73.9672012329102
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,6.0,0.0,16.0,1.67999994754791,-0.174999997019768,0.118542492389679,0.0,-0.344300001859665,0.0,0.0,0.0,24.4801998138428
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,6.0,8.0,2.0,17.0,2.11999988555908,0.39300000667572,0.0711288899183273,2.0,-0.266699999570847,1.0,6.0,6.0,36.8862991333008
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,5.0,6.0,6.0,1.24000000953674,3.02600002288818,5.89906930923462,2.0,2.42880010604858,0.0,0.0,2.0,30.9454002380371
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,6.0,11.0,5.0,27.0,2.67000007629395,4.64499998092651,0.209306254982948,5.0,0.457500010728836,4.0,6.0,6.0,49.2346000671387
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,6.0,8.0,0.0,16.0,2.11999988555908,1.12699997425079,1.65559685230255,0.0,1.28670001029968,0.0,6.0,7.0,36.8432998657227
+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%2C14H2,12.0,18.0,3.0,28.0,2.45000004768372,1.42200005054474,0.0982822477817535,0.0,0.313499987125397,3.0,12.0,17.0,71.4662017822266
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,28.0,2.11999988555908,3.71399998664856,1.77902245521545,4.0,1.33379995822906,7.0,0.0,0.0,50.815601348877
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,8.0,9.0,19.0,1.78999996185303,0.00499999988824129,0.391500502824783,3.0,0.625699996948242,4.0,0.0,5.0,32.7098999023438
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,6.0,11.0,2.0,15.0,1.78999996185303,2.28399991989136,1.84334933757782,0.0,1.35769999027252,1.0,6.0,9.0,52.703498840332
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.0,8.0,0.0,14.0,1.89999997615814,1.07700002193451,0.434808373451233,0.0,0.65939998626709,0.0,6.0,7.0,42.0397987365723
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,5.0,6.0,8.0,1.24000000953674,2.57599997520447,5.75616073608398,2.0,2.39919996261597,1.0,0.0,0.0,30.7637996673584
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,6.0,10.0,2.0,23.0,2.33999991416931,1.95299994945526,2.62699270248413,0.0,1.62080001831055,1.0,6.0,7.0,48.8568992614746
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,9.0,10.0,20.0,1.46000003814697,1.63300001621246,0.946145296096802,0.0,0.972699999809265,3.0,0.0,6.0,40.3573989868164
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,6.0,12.0,3.0,17.0,1.89999997615814,1.52100002765656,3.67834043502808,0.0,1.91789996623993,2.0,6.0,8.0,41.2440986633301
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,6.0,8.0,0.0,13.0,1.89999997615814,1.31200003623962,1.46168100833893,0.0,1.20899999141693,0.0,6.0,7.0,37.2775001525879
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,9.0,10.0,28.0,2.55999994277954,5.2979998588562,0.599385619163513,10.0,0.774200022220612,7.0,0.0,2.0,40.8443984985352
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,11.0,5.0,25.0,2.23000001907349,2.36100006103516,0.961772501468658,3.0,-0.980700016021729,3.0,0.0,5.0,34.3196983337402
+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%2C1-3H3,12.0,20.0,4.0,37.0,3.10999989509583,3.33800005912781,7.46218490600586,3.0,2.73169994354248,4.0,12.0,15.0,85.1666030883789
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,7.0,8.0,20.0,1.89999997615814,1.59099996089935,0.35319247841835,4.0,-0.594299972057343,4.0,0.0,3.0,28.1501998901367
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,6.0,9.0,0.0,14.0,1.78999996185303,1.6599999666214,0.417186796665192,0.0,0.645900011062622,0.0,6.0,8.0,38.882999420166
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,6.0,8.0,2.0,17.0,2.11999988555908,0.526000022888184,0.220430254936218,0.0,0.469500005245209,1.0,6.0,6.0,38.6699981689453
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,7.0,8.0,24.0,2.11999988555908,1.69400000572205,0.403352022171021,5.0,0.63510000705719,2.0,0.0,0.0,34.4981002807617
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,4.0,5.0,15.0,1.57000005245209,-0.882000029087067,2.21206140518188,3.0,-1.48730003833771,1.0,0.0,0.0,22.4529991149902
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,13.0,2.0,25.0,1.78999996185303,-0.247999995946884,0.584613144397736,2.0,0.764599978923798,2.0,0.0,8.0,52.3466987609863
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,6.0,10.0,2.0,14.0,1.89999997615814,1.58399999141693,3.0723078250885,0.0,1.75279998779297,1.0,6.0,8.0,45.4620018005371
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,6.0,10.0,4.0,21.0,2.11999988555908,-0.381000012159348,1.32549166679382,3.0,-1.15129995346069,3.0,6.0,6.0,41.2200012207031
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,2.0,5.0,1.35000002384186,1.51900005340576,1.15111446380615,0.0,1.07290005683899,0.0,0.0,0.0,16.4382991790771
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,7.0,8.0,22.0,1.89999997615814,2.99799990653992,3.64733600616455,2.0,1.90980005264282,5.0,0.0,0.0,44.9924011230469
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,7.0,8.0,23.0,1.89999997615814,0.200000002980232,0.0792422518134117,2.0,0.28150001168251,4.0,0.0,0.0,34.8680000305176
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,6.0,10.0,3.0,14.0,1.67999994754791,2.72399997711182,0.667652428150177,0.0,0.817099988460541,1.0,6.0,9.0,104.348098754883
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,6.0,7.0,19.0,2.00999999046326,0.931999981403351,1.69598531723022,4.0,1.30229997634888,1.0,0.0,1.0,29.8971996307373
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,6.0,15.0,2.0,29.0,2.23000001907349,1.3309999704361,0.293655604124069,0.0,-0.541899979114532,4.0,6.0,11.0,60.4365997314453
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,13.0,14.0,40.0,2.77999997138977,5.55900001525879,7.61649608612061,13.0,-2.75979995727539,10.0,0.0,1.0,47.4226989746094
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,5.0,6.0,20.0,2.11999988555908,3.75399994850159,1.10124039649963,6.0,-1.04939997196198,3.0,0.0,0.0,23.4437999725342
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,6.0,11.0,2.0,15.0,1.78999996185303,2.80200004577637,9.88976669311523,0.0,3.14479994773865,1.0,6.0,6.0,54.5499992370605
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,13.0,14.0,27.0,1.46000003814697,0.953999996185303,0.283662766218185,2.0,0.532599985599518,5.0,0.0,9.0,53.7678985595703
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,12.0,16.0,2.0,23.0,2.45000004768372,0.896000027656555,0.845848083496094,0.0,0.919700026512146,2.0,12.0,14.0,68.782096862793
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,12.0,0.0,27.0,2.45000004768372,2.12700009346008,0.939542472362518,0.0,0.969299972057343,0.0,0.0,1.0,43.7625007629395
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,6.0,7.0,0.0,14.0,2.00999999046326,0.535000026226044,0.0427248887717724,0.0,0.206699997186661,0.0,6.0,7.0,34.5055999755859
\ 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 0db15c0..ba08abd 100644
--- a/cv/data/csv/FHM_electronic_cpsa.csv
+++ b/cv/data/csv/FHM_electronic_cpsa.csv
@@ -1,536 +1,536 @@
-SMILES,PPSA-3,FPSA-2,PNSA-3,DPSA-1,WNSA-1,DPSA-2,WNSA-2,DPSA-3,WNSA-3,FPSA-3,TPSA,apol,bpol,WPSA-1,RNCG,RPSA,WPSA-2,RPCG,THSA,RPCS,nHBAcc,RHSA,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1,FNSA-3,PNSA-2,FPSA-1
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,12.7984609603882,0.664548516273499,-7.33370161056519,278.749542236328,32.5943260192871,347.029174804688,-26.2892036437988,20.1321620941162,-3.1553955078125,0.0297459028661251,12.1344013214111,34.8890686035156,20.110933303833,152.529006958008,0.374400407075882,0.028202511370182,123.023429870605,0.153885245323181,418.125213623047,1.07914936542511,1.0,0.971797466278076,0.176068171858788,1.0,-0.142009139060974,75.7550201416016,354.504577636719,-0.0170448292046785,-61.1007957458496,0.823931813240051
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,12.6362180709839,0.276735126972198,-8.87334156036377,41.8965072631836,59.1396179199219,181.491302490234,-29.365894317627,21.5095596313477,-3.24323415756226,0.0345721170306206,0.0,22.9343433380127,8.74565601348877,74.4529190063477,0.123182572424412,0.0,36.9697456359863,0.125589475035667,365.503143310547,2.68939089775085,0.0,1.0,0.442686527967453,0.0,-0.219816878437996,161.803314208984,203.699813842773,-0.0242770593613386,-80.3437576293945,0.557313501834869
-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,13.8408880233765,0.44085282087326,-40.5071601867676,-177.556335449219,178.257019042969,692.925170898438,-239.901107788086,54.3480491638184,-20.8560733795166,0.0268821027129889,33.2656707763672,42.3431358337402,11.9388628005981,86.8379287719727,0.277961194515228,0.0646093785762787,116.867851257324,0.225426197052002,481.608062744141,0.0,1.0,0.935390651226044,0.67242705821991,1.0,-0.904962956905365,346.215026855469,168.65869140625,-0.0786739736795425,-465.941650390625,0.32757294178009
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,9.58416938781738,0.404843747615814,-12.3081769943237,245.894943237305,38.7878303527832,219.675704956055,-19.9361972808838,21.8923473358154,-5.26052284240723,0.0224243216216564,0.0,28.4654808044434,19.8745193481445,143.883483886719,0.278719544410706,0.0,73.9533386230469,0.0887477323412895,427.400665283203,1.8572643995285,0.0,1.0,0.212336719036102,0.0,-0.109136983752251,90.7528533935547,336.647796630859,-0.0287977494299412,-46.6452178955078,0.787663280963898
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,22.6312961578369,0.478533774614334,-38.3152465820312,-12.6842460632324,80.3037948608398,390.074401855469,-79.4095993041992,60.9465446472168,-15.1140928268433,0.0573718659579754,121.302543640137,19.9619655609131,7.68003511428833,75.3002777099609,0.364716380834579,0.307510137557983,74.461799621582,0.2204759567976,273.164276123047,8.49151802062988,1.0,0.692489862442017,0.516077697277069,1.0,-0.510331153869629,203.575531005859,190.89128112793,-0.0971317365765572,-201.308700561523,0.483922302722931
-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%29,15.554573059082,0.864177465438843,-44.1714363098145,7.85490608215332,95.0443572998047,747.028991699219,-161.38883972168,59.7260093688965,-19.4326400756836,0.0353563837707043,140.969772338867,33.7275161743164,16.7164840698242,98.500015258789,0.204258933663368,0.320431858301163,167.256683349609,0.218649342656136,298.967010498047,1.06581521034241,5.0,0.679568111896515,0.491072684526443,2.0,-0.833859622478485,216.040939331055,223.895843505859,-0.100404053926468,-366.845520019531,0.508927285671234
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,15.2211685180664,0.495740383863449,-19.6357536315918,107.817512512207,57.4962310791016,309.807861328125,-44.8377075195312,34.8569221496582,-7.8007435798645,0.0383141823112965,40.5409622192383,23.3099308013916,10.9320697784424,100.329154968262,0.461772978305817,0.102048255503178,78.2404174804688,0.27928751707077,356.731475830078,2.14390897750854,0.0,0.89795172214508,0.364302814006805,1.0,-0.284096926450729,144.727462768555,252.544982910156,-0.0494264177978039,-112.863876342773,0.635697185993195
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,19.3592758178711,0.753493368625641,-31.1789436340332,130.405136108398,53.6871032714844,453.6103515625,-60.9882698059082,50.5382194519043,-12.4499616622925,0.0484822206199169,104.399490356445,24.9139308929443,13.8060703277588,105.758750915527,0.315129160881042,0.261451870203018,120.141395568848,0.192031294107437,294.9072265625,2.51489019393921,1.0,0.738548099994659,0.336710572242737,1.0,-0.38250145316124,134.450790405273,264.855926513672,-0.0780826956033707,-152.735397338867,0.663289427757263
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,14.2273502349854,0.521794676780701,-12.993616104126,227.547302246094,12.563325881958,185.618804931641,-7.54953527450562,27.2209663391113,-4.01362180709839,0.0460593290627003,65.2757034301758,19.3635158538818,13.118483543396,82.8508224487305,0.653121173381805,0.211322218179703,49.7865943908691,0.349662035703659,243.616104125977,11.5719194412231,1.0,0.78867781162262,0.131671518087387,1.0,-0.0791238471865654,40.6722526550293,268.219573974609,-0.0420652665197849,-24.440710067749,0.868328511714935
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,18.0773601531982,0.330736488103867,-25.4275512695312,38.1612777709961,63.5103797912598,225.791015625,-38.1394309997559,43.5049133300781,-9.56052494049072,0.0480792708694935,47.1894798278809,18.63596534729,6.84403514862061,77.8586654663086,0.495194613933563,0.125507012009621,46.7559013366699,0.249291017651558,328.80126953125,11.1561298370361,1.0,0.87449300289154,0.449252367019653,0.0,-0.269786268472672,168.914733886719,207.076019287109,-0.0676281303167343,-101.437149047852,0.550747632980347
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.9362621307373,0.360826224088669,-12.1056728363037,44.4424743652344,103.294242858887,315.093292236328,-68.192756652832,28.041934967041,-5.77784585952759,0.0333894640207291,0.0,33.5879287719727,13.2120704650879,124.505935668945,0.0934474021196365,0.0,82.1962814331055,0.0952422767877579,477.2841796875,1.87729620933533,0.0,1.0,0.453442335128784,0.0,-0.299353390932083,216.420852661133,260.863311767578,-0.0253636576235294,-142.87663269043,0.546557664871216
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,11.5950908660889,0.315844714641571,-9.61184978485107,146.575653076172,28.2686939239502,139.835098266602,-12.2723722457886,21.2069396972656,-3.09599590301514,0.0359981954097748,26.5955448150635,16.3275508880615,8.97244930267334,75.4810028076172,0.607515275478363,0.0825687050819397,32.7687911987305,0.192901566624641,295.506439208984,5.4409065246582,1.0,0.91743129491806,0.272470116615295,0.0,-0.118288263678551,87.7631759643555,234.338821411133,-0.02984101139009,-38.100887298584,0.727529883384705
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,24.5243434906006,10.4856557846069,,,,,,,,0.0,,,1.0,,,,,,
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,23.1654052734375,0.682295322418213,-20.577657699585,150.515655517578,45.0172119140625,377.212738037109,-44.1515007019043,43.7430610656738,-7.91435289382935,0.0602310448884964,89.2813873291016,22.3519306182861,12.8480701446533,102.906890869141,0.401069730520248,0.232135444879532,100.927925109863,0.213947087526321,295.32763671875,9.54162311553955,1.0,0.767864584922791,0.304326415061951,1.0,-0.298474013805389,117.046684265137,267.562347412109,-0.053502794355154,-114.795799255371,0.695673584938049
-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%2C1-3H3,28.7863998413086,2.24371600151062,-25.6652050018311,572.498413085938,103.333312988281,2179.802734375,-273.533325195312,54.451602935791,-21.1345043182373,0.0349574722349644,83.8809127807617,66.9289245605469,62.5690727233887,574.76806640625,0.143050521612167,0.101862862706184,1521.46691894531,0.171554133296013,739.588195800781,0.378025144338608,7.0,0.898137152194977,0.152386233210564,0.0,-0.403381198644638,125.4853515625,697.983764648438,-0.0311671756207943,-332.171936035156,0.847613751888275
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,18.0041656494141,0.770464658737183,-24.3278141021729,166.101821899414,40.7412452697754,407.92529296875,-43.6962928771973,42.3319816589355,-9.25280570983887,0.0473372079432011,73.8456954956055,24.9139308929443,15.7220697402954,103.916175842285,0.325333058834076,0.194157794117928,111.453430175781,0.142002567648888,306.492858886719,2.42938923835754,1.0,0.805842220783234,0.281639516353607,0.0,-0.302067428827286,107.118370056152,273.220184326172,-0.0639635771512985,-114.887886047363,0.718360483646393
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,-33.7673797607422,-305.882202148438,93.5639266967773,202.604293823242,-61.9730491638184,33.7673797607422,-10.3288412094116,0.0,0.0,16.6000003814697,2.51999998092651,0.0,0.16666667163372,0.0,0.0,0.5,305.882202148438,0.0,0.0,1.0,1.0,0.0,-0.662360489368439,305.882202148438,0.0,-0.110393412411213,-202.604293823242,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,9.16012859344482,0.606792330741882,-33.1426010131836,-7.38924694061279,46.0551147460938,373.056518554688,-57.3040504455566,42.3027267456055,-9.93696403503418,0.0305516310036182,102.555549621582,17.1643447875977,13.557656288147,43.8396339416504,0.308400213718414,0.342051893472672,54.5474433898926,0.268788844347,197.268981933594,0.0,1.0,0.657948076725006,0.512322604656219,1.0,-0.637457132339478,153.606887817383,146.217636108398,-0.110539987683296,-191.125289916992,0.487677395343781
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,12.8430690765381,0.701877534389496,-9.38459873199463,304.818481445312,92.7334518432617,570.026916503906,-86.7645874023438,22.227668762207,-5.71748447418213,0.021080432459712,9.5335636138916,43.2050323486328,26.236967086792,278.441436767578,0.3845494389534,0.0156482569873333,260.519317626953,0.232796147465706,599.707702636719,0.674640536308289,0.0,0.984351754188538,0.249837622046471,1.0,-0.233756601810455,152.211380004883,457.029876708984,-0.0154037484899163,-142.414169311523,0.750162363052368
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,21.3112735748291,0.532361686229706,-25.6283340454102,60.4768218994141,39.9087104797363,280.716552734375,-35.6362609863281,46.9396057128906,-8.05682563781738,0.0677900314331055,119.217796325684,16.164758682251,6.559241771698,58.9209175109863,0.400645881891251,0.379225492477417,52.6131057739258,0.244030743837357,195.154006958008,8.36761283874512,0.0,0.620774507522583,0.40381321310997,2.0,-0.360582768917084,126.947486877441,187.42431640625,-0.0815223678946495,-113.357055664062,0.596186757087708
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,16.6268081665039,0.366962909698486,-39.3193550109863,-105.88557434082,94.6042709350586,389.910736083984,-95.7491989135742,55.9461631774902,-15.1477174758911,0.0431586727499962,83.8319854736328,21.9159641265869,6.30603504180908,53.8120269775391,0.340445816516876,0.217605039477348,54.4632759094238,0.216835856437683,301.416381835938,3.55926513671875,2.0,0.78239494562149,0.637425065040588,2.0,-0.645139396190643,245.566970825195,139.681396484375,-0.102062352001667,-248.538879394531,0.362574934959412
-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%2C9H2,27.2352981567383,1.23969376087189,-57.6117134094238,50.6947364807129,177.477325439453,1425.13854980469,-406.857299804688,84.8470153808594,-35.8153038024902,0.0438101068139076,211.626220703125,48.9206886291504,23.2393112182617,208.992568969727,0.168771281838417,0.340417325496674,479.104339599609,0.118887647986412,410.040802001953,3.35749292373657,4.0,0.659582674503326,0.459226787090302,2.0,-1.05275297164917,285.486145019531,336.180877685547,-0.0926729440689087,-654.461791992188,0.540773212909698
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,12.6223764419556,0.191181972622871,-28.3723487854004,-21.5539436340332,35.8988761901855,107.411582946777,-14.9809417724609,40.9947242736816,-7.30277872085571,0.0490397550165653,62.7336769104004,8.13358592987061,3.26641392707825,30.3510913848877,0.624770998954773,0.243729397654533,12.6657981872559,0.346915006637573,194.657012939453,1.04736089706421,1.0,0.756270587444305,0.5418701171875,0.0,-0.226127535104752,139.472320556641,117.91837310791,-0.110230676829815,-58.2031211853027,0.458129912614822
-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%29,31.8242664337158,0.722890794277191,-48.1768493652344,-19.786994934082,78.6216506958008,589.333740234375,-119.798599243164,80.0011138916016,-18.6333141326904,0.0822823494672775,265.552825927734,19.9619655609131,8.70203495025635,70.9686584472656,0.214274138212204,0.686592757701874,108.137451171875,0.202936232089996,121.21622467041,4.54403448104858,5.0,0.313407242298126,0.525579869747162,2.0,-0.800844609737396,203.278030395508,183.491027832031,-0.124562308192253,-309.741943359375,0.474420130252838
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,23.240083694458,0.581019282341003,-15.2700281143188,137.446029663086,57.1181869506836,360.769683837891,-49.8189849853516,38.5101127624512,-6.31610631942749,0.0561859980225563,62.6182823181152,28.5899295806885,10.9320697784424,113.969665527344,0.412481009960175,0.15138803422451,99.4053421020508,0.249726191163063,351.009399414062,9.38604927062988,0.0,0.848611950874329,0.33385294675827,1.0,-0.29118949174881,138.0908203125,275.536865234375,-0.0369173288345337,-120.444030761719,0.66614705324173
-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%2C1-5H3,19.123893737793,1.61037230491638,-8.23692893981934,422.952514648438,50.402271270752,1114.67065429688,-94.7489166259766,27.3608226776123,-4.88413619995117,0.0322517938911915,15.7203330993652,46.5249977111816,41.3470039367676,301.194488525391,0.186859801411629,0.0265118069946766,566.20166015625,0.0904548093676567,577.235595703125,0.0,5.0,0.973488211631775,0.143352493643761,0.0,-0.269481778144836,85.001708984375,507.954223632812,-0.0138913001865149,-159.790817260742,0.856647491455078
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,13.5588798522949,0.504053473472595,-17.1467247009277,162.957382202148,38.6259498596191,259.972503662109,-27.0579605102539,30.7056045532227,-6.36345100402832,0.0365352667868137,47.1894798278809,26.4035167694092,14.0764837265015,99.102294921875,0.424511551856995,0.127155065536499,69.4223937988281,0.213705137372017,323.928070068359,3.97867727279663,1.0,0.872844934463501,0.280450463294983,0.0,-0.196459054946899,104.080085754395,267.037475585938,-0.0462029501795769,-72.9094009399414,0.719549536705017
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,9.0599250793457,0.433953523635864,-15.7837009429932,185.256408691406,31.5360679626465,206.525619506836,-18.0762519836426,24.8436260223389,-5.68698310852051,0.0251449923962355,43.0885238647461,22.4571018218994,16.2628974914551,98.2853088378906,0.527802407741547,0.119588248431683,56.3364448547363,0.214147835969925,317.218811035156,1.05060708522797,1.0,0.880411744117737,0.242918908596039,0.0,-0.139239400625229,87.5254669189453,272.781860351562,-0.043806217610836,-50.1689796447754,0.757081091403961
-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%29,17.4273471832275,1.17987644672394,-15.3974161148071,361.246520996094,66.4790496826172,858.568481445312,-97.1450881958008,32.824764251709,-9.04662895202637,0.029661450535059,35.0815505981445,47.5338249206543,30.5661754608154,278.7265625,0.238273590803146,0.059709008783102,407.299957275391,0.149945616722107,552.46044921875,0.0597078762948513,2.0,0.940290987491608,0.192578122019768,1.0,-0.281412243843079,113.147743225098,474.394256591797,-0.0262064952403307,-165.341506958008,0.807421863079071
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,7.71086978912354,0.211216181516647,-13.0929861068726,147.099349975586,39.9461441040039,110.135894775391,-12.0331792831421,20.8038558959961,-4.78698492050171,0.0210901666432619,0.0,16.091136932373,11.1288633346558,93.7277908325195,0.475564211606979,0.0,28.2340984344482,0.151424869894981,365.614471435547,4.32797813415527,0.0,1.0,0.298832684755325,0.0,-0.0900188907980919,109.257553100586,256.356903076172,-0.0358109064400196,-32.9122085571289,0.701167285442352
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,14.8928232192993,0.759237587451935,-15.4058713912964,292.406921386719,35.5442924499512,414.543914794922,-32.7231712341309,30.2986946105957,-6.93699359893799,0.0330744013190269,54.2820243835449,28.1126880645752,20.3653125762939,167.210006713867,0.339177906513214,0.12055104970932,153.938690185547,0.309940248727798,396.000427246094,2.15413188934326,2.0,0.87944895029068,0.175307229161263,0.0,-0.161393240094185,78.9377670288086,371.344696044922,-0.0342137925326824,-72.6725463867188,0.824692785739899
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,14.1883869171143,0.856174290180206,-11.0162324905396,290.562805175781,18.7655353546143,379.105041503906,-18.3621311187744,25.2046184539795,-4.26806020736694,0.036621455103159,31.4846496582031,34.4694442749023,22.7305545806885,131.339370727539,0.332225292921066,0.0812646001577377,128.515960693359,0.121431134641171,355.949096679688,1.15779757499695,2.0,0.918735384941101,0.125016137957573,2.0,-0.122328661382198,48.4354705810547,338.998260498047,-0.0284338481724262,-47.3942527770996,0.874983847141266
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,21.5733776092529,0.504520177841187,-26.9592189788818,41.3953666687012,112.985336303711,462.445281982422,-105.233222961426,48.5325965881348,-13.385570526123,0.043449878692627,109.751564025879,28.3703441619873,13.0676555633545,133.538619995117,0.332711577415466,0.221045225858688,124.376312255859,0.132301107048988,386.760223388672,4.4810643196106,0.0,0.778954744338989,0.458313822746277,0.0,-0.426868110895157,227.558212280273,268.953582763672,-0.0542972385883331,-211.945053100586,0.541686177253723
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,13.4600601196289,0.367118954658508,-17.8837585449219,203.831756591797,29.2268714904785,171.510665893555,-13.7602167129517,31.3438186645508,-6.51488828659058,0.0369486734271049,53.3409118652344,16.2699298858643,11.8900699615479,103.480903625488,0.64323902130127,0.146423995494843,48.7195358276367,0.254211097955704,310.949859619141,11.3283424377441,1.0,0.853576004505157,0.220234811306,0.0,-0.103688098490238,80.2295074462891,284.061279296875,-0.0490919873118401,-37.7726173400879,0.779765188694
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,14.1752290725708,0.630577445030212,-21.1150398254395,98.7098236083984,59.2276840209961,401.038757324219,-59.8228149414062,35.2902679443359,-8.38370800018311,0.0357014499604702,29.5919284820557,25.3539295196533,13.4440698623657,98.4203338623047,0.34218618273735,0.0745296403765678,99.409278869629,0.145012110471725,367.457214355469,0.953130960464478,1.0,0.925470352172852,0.375695705413818,1.0,-0.379470765590668,149.169662475586,247.879486083984,-0.0531799159944057,-150.668548583984,0.624304294586182
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,12.0669813156128,0.424563050270081,-14.5087862014771,241.995147705078,64.9969177246094,287.086517333984,-37.2222785949707,26.5757675170898,-7.27333688735962,0.024071104824543,0.0,31.8822746276855,24.2377262115479,186.310455322266,0.287759810686111,0.0,106.695823669434,0.0660388022661209,501.3056640625,1.06500601768494,0.0,1.0,0.258635133504868,0.0,-0.148114547133446,129.655258178711,371.650421142578,-0.0289419945329428,-74.2506637573242,0.74136483669281
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,6.0526704788208,0.139985293149948,-16.0580043792725,47.5525207519531,58.561164855957,90.9167861938477,-14.5139579772949,22.1106758117676,-5.89059972763062,0.0164998173713684,0.0,12.9975509643555,8.94244861602783,76.0049819946289,0.578054189682007,0.0,18.8372802734375,0.184007868170738,366.832580566406,4.70157861709595,0.0,1.0,0.435184985399246,0.0,-0.107857428491116,159.640029907227,207.19255065918,-0.0437747500836849,-39.5656204223633,0.564815044403076
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,7.23101091384888,0.283488303422928,-1.69859778881073,241.743225097656,9.84742736816406,96.963722229004,-3.11951398849487,8.92960834503174,-0.519918978214264,0.023624025285244,0.0,18.5615158081055,13.118483543396,83.841926574707,0.16666667163372,0.0,26.5598373413086,0.0833333358168602,306.087158203125,1.95042729377747,0.0,1.0,0.105107218027115,0.0,-0.0332963541150093,32.1719703674316,273.915191650391,-0.00554939219728112,-10.1915864944458,0.894892811775208
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,9.31070899963379,0.212074145674706,-19.0110473632812,119.940933227539,38.094841003418,107.566886901855,-11.9664907455444,28.321756362915,-6.51004600524902,0.0271897204220295,62.9103927612305,9.7139654159546,6.12603521347046,79.1668014526367,0.836042761802673,0.183714911341667,24.8681640625,0.36570930480957,279.524475097656,8.38427639007568,1.0,0.816285073757172,0.324870437383652,0.0,-0.102049484848976,111.246971130371,231.187911987305,-0.0555172674357891,-34.9453010559082,0.675129532814026
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,16.2386512756348,0.357769548892975,-26.8737049102783,-21.5868396759033,57.1922721862793,250.936920166016,-43.8102531433105,43.1123580932617,-8.80346584320068,0.0495705604553223,90.0400466918945,15.5491724014282,6.11282777786255,50.1207122802734,0.46602588891983,0.274858772754669,38.3933181762695,0.284510135650635,237.54655456543,8.88075923919678,1.0,0.725141227245331,0.532948315143585,1.0,-0.408247470855713,174.586715698242,152.999877929688,-0.0820354223251343,-133.736404418945,0.467051714658737
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,12.9929504394531,0.671947419643402,-14.3232946395874,216.636703491211,63.3928298950195,445.074859619141,-58.7192649841309,27.3162460327148,-6.88233089447021,0.0270405281335115,35.2266044616699,34.357479095459,21.522518157959,167.486587524414,0.296509265899658,0.0733125284314156,155.138824462891,0.252203226089478,445.272521972656,0.190354838967323,2.0,0.926687479019165,0.274571180343628,0.0,-0.254328727722168,131.931213378906,348.567932128906,-0.0298092011362314,-122.204727172852,0.725428819656372
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,8.69570732116699,0.439548999071121,-5.56589269638062,229.634002685547,8.00376510620117,139.21989440918,-3.90060710906982,14.2615995407104,-1.59000408649445,0.0304397791624069,13.2996301651001,17.603515625,15.0344839096069,73.6031265258789,0.77616161108017,0.0465560518205166,35.8702278137207,0.123332180082798,272.369567871094,0.0,1.0,0.953443944454193,0.0980770736932755,0.0,-0.0477975197136402,28.017599105835,257.651611328125,-0.0194836985319853,-13.6542797088623,0.901922941207886
-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-,24.1987628936768,0.624999463558197,-21.2371616363525,96.8548889160156,85.9156112670898,481.987609863281,-88.906723022461,45.4359245300293,-9.89167404174805,0.0519541017711163,72.844482421875,30.7899303436279,12.2520704269409,131.027908325195,0.348272353410721,0.15639516711235,135.589584350586,0.210458964109421,392.927459716797,8.05450534820557,2.0,0.843604803085327,0.396027565002441,1.0,-0.409815102815628,184.458526611328,281.313415527344,-0.0455956198275089,-190.88037109375,0.603972434997559
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,7.64569425582886,0.216254085302353,-25.1774272918701,-23.8192291259766,48.9646186828613,141.481063842773,-22.9958095550537,32.8231201171875,-7.58478546142578,0.0253796093165874,0.0,15.4007577896118,7.39924192428589,41.7889938354492,0.359045296907425,0.0,19.6258411407471,0.152107939124107,301.25341796875,0.516627669334412,0.0,1.0,0.53953355550766,0.0,-0.253387272357941,162.536315917969,138.717086791992,-0.083575576543808,-76.3337783813477,0.46046644449234
-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%2C1-4H3,20.2628116607666,1.56901550292969,-26.0102996826172,378.882202148438,76.5931091308594,1219.08251953125,-149.572570800781,46.2731132507324,-16.2373886108398,0.0324585326015949,92.8135681152344,44.5110664367676,36.6909332275391,313.117004394531,0.166259571909904,0.148675918579102,611.461242675781,0.140999615192413,531.4541015625,0.0266054850071669,6.0,0.851324081420898,0.196538656949997,0.0,-0.383804678916931,122.692733764648,501.574920654297,-0.0416653007268906,-239.59684753418,0.80346131324768
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,8.60133075714111,0.429037123918533,-0.451775252819061,300.559265136719,3.06692290306091,141.424118041992,-1.35651731491089,9.0531063079834,-0.144451960921288,0.0269007664173841,0.0,28.2686882019043,17.4913120269775,99.1686325073242,0.106487363576889,0.0,43.8628463745117,0.0676003396511078,319.742950439453,1.46704435348511,0.0,1.0,0.0299985930323601,0.0,-0.0132685471326113,9.59183883666992,310.151123046875,-0.00141293264459819,-4.24252462387085,0.97000139951706
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,20.3602752685547,0.517519176006317,-31.2094211578369,208.18196105957,55.0320510864258,320.119598388672,-38.9928741455078,51.569694519043,-14.100302696228,0.0450651608407497,118.222061157227,24.28151512146,14.4384841918945,149.087905883789,0.370631188154221,0.261671125888824,105.63599395752,0.162536129355431,333.574310302734,9.17010688781738,2.0,0.738328874111176,0.269606441259384,0.0,-0.191029205918312,121.807205200195,329.989166259766,-0.0690785124897957,-86.3062973022461,0.730393588542938
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,10.1518220901489,0.283464461565018,-31.9364204406738,-55.1141548156738,103.404762268066,278.531951904297,-67.2869720458984,42.0882415771484,-13.6700735092163,0.0237169805914164,45.16748046875,23.2427577972412,8.3572416305542,79.8136901855469,0.451696962118149,0.105521567165852,51.9359169006348,0.2481559664011,382.872772216797,0.234125107526779,1.0,0.894478440284729,0.564379632472992,0.0,-0.367249965667725,241.577194213867,186.463043212891,-0.0746107921004295,-157.197769165039,0.435620367527008
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,7.79770135879517,0.344013065099716,-15.9110975265503,169.468231201172,37.8448905944824,176.215591430664,-17.8979320526123,23.7087993621826,-5.92855453491211,0.0209275279194117,46.8477325439453,19.3635158538818,14.0764837265015,100.989601135254,0.633243381977081,0.125730276107788,47.7608757019043,0.273980647325516,325.757263183594,1.02534222602844,1.0,0.874269723892212,0.272589951753616,0.0,-0.12891560792923,101.568382263184,271.03662109375,-0.042702317237854,-48.0345993041992,0.727410018444061
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,17.7180843353271,0.494610548019409,-11.4769620895386,105.598617553711,75.5202407836914,355.785675048828,-60.3786354064941,29.19504737854,-5.10734844207764,0.0398151390254498,9.15970611572266,29.554723739624,12.6852769851685,122.512550354004,0.323671162128448,0.0205832049250603,97.9491119384766,0.16748870909214,435.849060058594,2.25646281242371,1.0,0.97941678762436,0.381352216005325,1.0,-0.304892092943192,169.705078125,275.303680419922,-0.0257904175668955,-135.679656982422,0.618647813796997
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,15.3878965377808,0.517283618450165,-11.9978828430176,209.209167480469,34.6677856445312,260.736358642578,-23.3005218505859,27.3857803344727,-4.65443181991577,0.0396658927202225,54.2416496276855,24.6435165405273,13.118483543396,115.827919006348,0.535416007041931,0.139820501208305,77.8489608764648,0.324070870876312,333.696105957031,9.13344860076904,0.0,0.860179483890533,0.230357304215431,1.0,-0.154825165867805,89.3642959594727,298.573455810547,-0.0309273395687342,-60.0625267028809,0.76964271068573
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,12.59641456604,0.83392184972763,-13.0538320541382,310.204467773438,45.5755271911621,506.852813720703,-46.711669921875,25.6502456665039,-6.45544528961182,0.0254717469215393,16.936014175415,40.6830673217773,33.2229347229004,198.979370117188,0.313799649477005,0.0342470407485962,203.939682006836,0.213161021471024,477.588897705078,0.234853640198708,2.0,0.965752959251404,0.186361134052277,0.0,-0.191006883978844,92.1602249145508,402.364685058594,-0.0263967122882605,-94.457664489746,0.813638865947723
-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%2Fs1,18.8791408538818,0.712865769863129,-15.1223602294922,240.331619262695,38.8472328186035,385.450744628906,-35.340145111084,34.0015029907227,-6.40737628936768,0.0445575788617134,57.3173675537109,32.5906867980957,17.4913120269775,140.676239013672,0.430741906166077,0.135277509689331,127.976142883301,0.23100072145462,366.384735107422,6.51040649414062,1.0,0.864722490310669,0.216390818357468,1.0,-0.196855291724205,91.6852493286133,332.016876220703,-0.0356910191476345,-83.4080047607422,0.78360915184021
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,19.8936634063721,0.564707279205322,-15.7233591079712,94.9723739624023,49.2932548522949,327.165191650391,-44.1786270141602,35.6170234680176,-5.73968029022217,0.0544969737529755,5.65486669540405,22.9411373138428,11.8188629150391,83.9621276855469,0.301102817058563,0.0154910199344158,75.2502822875977,0.137648597359657,359.386749267578,6.02923631668091,1.0,0.984508991241455,0.369915693998337,0.0,-0.331533521413803,135.034622192383,230.006988525391,-0.0430727861821651,-121.023536682129,0.630084335803986
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,15.6853065490723,0.573018610477448,-22.3768463134766,161.81413269043,27.669153213501,253.426788330078,-21.2699089050293,38.0621528625488,-7.37703132629395,0.0475784465670586,84.5641326904297,16.2767238616943,12.6852769851685,81.0148239135742,0.51308262348175,0.256509482860565,62.2779426574707,0.27290004491806,245.1083984375,7.3652720451355,2.0,0.743490517139435,0.254583537578583,2.0,-0.19570417702198,83.92919921875,245.74333190918,-0.0678759813308716,-64.5182876586914,0.745416462421417
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,9.33692359924316,0.323740392923355,-3.92860341072083,192.55908203125,18.3759288787842,124.257499694824,-7.34653377532959,13.2655267715454,-1.22103357315063,0.0300409998744726,0.0,17.2279300689697,10.9320697784424,78.2244491577148,0.217903792858124,0.0,31.2734432220459,0.153654783964157,310.805999755859,3.11023020744324,0.0,1.0,0.190226256847382,0.0,-0.0760507807135582,59.1234664916992,251.682540893555,-0.0126400496810675,-23.6370391845703,0.809773743152618
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,7.77664470672607,0.374485015869141,-5.84410953521729,234.657928466797,34.5773582458496,192.242614746094,-16.4012508392334,13.6207542419434,-2.36855149269104,0.0191879142075777,0.0,31.8822746276855,21.9577255249023,129.681564331055,0.182692155241966,0.0,61.5125045776367,0.0512381382286549,405.288696289062,1.16069638729095,0.0,1.0,0.210505217313766,0.0,-0.0998499915003777,85.3153839111328,319.973297119141,-0.0144196217879653,-40.4680709838867,0.789494812488556
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,21.8910961151123,0.508610844612122,-40.5289688110352,-36.9511528015137,152.848052978516,584.317565917969,-167.021957397461,62.4200630187988,-21.6720943450928,0.0409385226666927,67.0962066650391,34.1783447265625,12.4596557617188,133.089126586914,0.283772706985474,0.125476568937302,145.430740356445,0.137083455920219,467.634735107422,6.13468074798584,1.0,0.874523401260376,0.53455114364624,0.0,-0.584121108055115,285.841033935547,248.889892578125,-0.0757931992411613,-312.34765625,0.465448826551437
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,16.0483531951904,0.602185249328613,-9.65471935272217,243.977066040039,32.3315467834473,303.388763427734,-24.2783012390137,25.7030735015869,-3.90074348449707,0.0397212356328964,22.0009651184082,28.7018947601318,15.7381048202515,130.904266357422,0.402765035629272,0.0544545315206051,98.2982025146484,0.165264591574669,382.023559570312,3.82782292366028,1.0,0.945545494556427,0.198066517710686,1.0,-0.148731455206871,80.0237274169922,324.000793457031,-0.0238963700830936,-60.0911560058594,0.801933467388153
-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%2C1-2H3,19.7148590087891,1.03744184970856,-33.3049736022949,163.475616455078,105.239738464355,875.273986816406,-168.169479370117,53.019832611084,-18.2425556182861,0.0359929203987122,121.62565612793,39.8502731323242,25.4257259368896,194.782302856445,0.19729195535183,0.2220488935709,311.255432128906,0.17197597026825,426.117034912109,0.45430663228035,4.0,0.777951121330261,0.350773334503174,0.0,-0.560523748397827,192.133529663086,355.609130859375,-0.0608040504157543,-307.022796630859,0.649226665496826
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,17.5199851989746,1.16960120201111,-30.362133026123,360.710876464844,120.670440673828,1088.2216796875,-186.613403320312,47.8821182250977,-21.3652362823486,0.0248976461589336,97.9892349243164,45.1846199035645,34.1713829040527,374.49560546875,0.204083532094955,0.139252483844757,579.146789550781,0.169062048196793,605.691101074219,0.223304495215416,4.0,0.860747516155243,0.243696928024292,0.0,-0.376870363950729,171.484741210938,532.195617675781,-0.0431476198136806,-265.1962890625,0.756303071975708
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,9.14725685119629,0.470030188560486,-14.2647228240967,215.50439453125,25.5838108062744,210.328765869141,-15.0178413391113,23.411979675293,-5.1111626625061,0.0255290400236845,43.6011428833008,24.2171020507812,16.2628974914551,102.800735473633,0.510160505771637,0.121686242520809,60.3446159362793,0.221254453063011,314.706756591797,0.626233875751495,1.0,0.878313779830933,0.199274837970734,0.0,-0.116975463926792,71.4017486572266,286.906158447266,-0.0398113541305065,-41.9132308959961,0.800725162029266
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,8.3174352645874,0.353964507579803,-11.8901777267456,203.812133789062,33.4819869995117,175.11311340332,-15.4283838272095,20.207612991333,-4.51853656768799,0.0218866840004921,0.0,25.3718948364258,17.6881046295166,110.935211181641,0.310888767242432,0.0,51.1185607910156,0.0989908128976822,380.022613525391,2.08257555961609,0.0,1.0,0.23184210062027,0.0,-0.106832042336464,88.1052474975586,291.917388916016,-0.0312880799174309,-40.5985908508301,0.76815789937973
-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%2C1H3,20.0297393798828,0.865845084190369,-15.5171566009521,362.283447265625,53.6953239440918,582.349609375,-56.2826728820801,35.5468978881836,-8.62100028991699,0.0360520370304585,56.7752304077148,43.2050323486328,26.236967086792,254.972244262695,0.343831390142441,0.102191179990768,267.25830078125,0.207774221897125,498.803375244141,4.4768853187561,0.0,0.897808849811554,0.173958420753479,1.0,-0.182340741157532,96.647575378418,458.931030273438,-0.0279297232627869,-101.304611206055,0.826041579246521
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,17.3117351531982,0.724775731563568,-22.7450637817383,111.652755737305,48.6448249816895,415.704437255859,-54.2583770751953,40.0567970275879,-8.47698974609375,0.0464500412344933,89.3884887695312,22.7851371765137,11.158863067627,90.257339477539,0.321144431829453,0.239843025803566,100.672920227051,0.196444407105446,283.307312011719,1.01256036758423,2.0,0.760156989097595,0.350209265947342,2.0,-0.390622973442078,130.521530151367,242.174285888672,-0.0610284917056561,-145.583541870117,0.64979076385498
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,7.56262969970703,0.341915249824524,-17.8868083953857,134.620483398438,22.9461708068848,136.584136962891,-10.7382755279541,25.4494380950928,-5.22046041488647,0.025911757722497,53.9959259033203,16.2699298858643,11.8900699615479,62.236629486084,0.64710658788681,0.185005679726601,29.1252994537354,0.256288975477219,237.865005493164,2.35350322723389,1.0,0.81499433517456,0.269375622272491,0.0,-0.126061543822289,78.6202239990234,213.240707397461,-0.0612853839993477,-36.7924385070801,0.730624377727509
-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-,31.506290435791,1.14782357215881,-29.1478519439697,295.347381591797,115.354423522949,1026.3642578125,-182.095703125,60.6541442871094,-18.9514598846436,0.0484575144946575,108.734336853027,46.0950660705566,27.5409336090088,307.384521484375,0.199881196022034,0.167236313223839,485.229705810547,0.14341676235199,541.449462890625,3.24287962913513,2.0,0.832763671875,0.272873908281326,0.0,-0.430752128362656,177.418182373047,472.765594482422,-0.0448301732540131,-280.068054199219,0.727126061916351
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,19.804744720459,0.939136922359467,-35.1317405700684,159.052749633789,52.1412086486816,558.48974609375,-70.6628341674805,54.9364852905273,-14.4778776168823,0.0480578169226646,113.294799804688,25.7159309387207,15.7220697402954,117.687240600586,0.265454649925232,0.274919003248215,159.492156982422,0.160900101065636,298.807678222656,1.2564822435379,1.0,0.725081026554108,0.3070228099823,1.0,-0.416083633899689,126.524864196777,285.577606201172,-0.08525001257658,-171.469085693359,0.6929771900177
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,16.4737167358398,0.456824988126755,-28.6977558135986,3.37054443359375,57.255012512207,307.667327880859,-51.7976760864258,45.1714744567871,-9.75961208343506,0.0484403185546398,86.749137878418,16.0731716156006,6.94882822036743,58.4012756347656,0.394323974847794,0.255082428455353,52.8346824645996,0.271044045686722,253.333618164062,2.25032782554626,1.0,0.744917571544647,0.495044529438019,1.0,-0.447858691215515,168.356109619141,171.726654052734,-0.0843846201896667,-152.309020996094,0.504955470561981
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,23.2335147857666,0.727548182010651,-16.6072025299072,150.556091308594,81.4700317382812,539.774475097656,-90.5038833618164,39.8407173156738,-8.06936836242676,0.0478158481419086,30.5222339630127,33.450309753418,15.4676914215088,154.624588012695,0.30671900510788,0.062816433608532,171.770217895508,0.11171367764473,455.373474121094,3.31158947944641,1.0,0.937183558940887,0.345073640346527,1.0,-0.383337318897247,167.669799804688,318.225891113281,-0.0341785363852978,-186.261962890625,0.654926359653473
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,15.4626350402832,0.773021757602692,-4.00924921035767,478.494720458984,35.1491165161133,511.565063476562,-30.1507797241211,19.4718837738037,-2.3910014629364,0.0259278640151024,2.26783728599548,40.2234115600586,30.1765880584717,320.509674072266,0.368350714445114,0.00380272651091218,274.931976318359,0.142149403691292,594.103515625,0.974837183952332,1.0,0.996197283267975,0.0988282039761543,1.0,-0.0847744569182396,58.9383087158203,537.433044433594,-0.00672273989766836,-50.557056427002,0.901171803474426
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,17.1952724456787,0.793091356754303,-24.3525466918945,163.022735595703,48.8249359130859,457.243743896484,-55.1971855163574,41.5478172302246,-9.84956169128418,0.0425144471228123,86.4178085327148,28.3591022491455,20.8208980560303,114.760650634766,0.286701619625092,0.213663697242737,129.738311767578,0.268463432788849,318.039337158203,2.12758898735046,2.0,0.786336302757263,0.298467218875885,1.0,-0.33742082118988,120.71720123291,283.739929199219,-0.0602104514837265,-136.472274780273,0.701532781124115
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,12.6523714065552,0.475871592760086,-15.0029306411743,276.517761230469,33.1006469726562,249.358520507812,-19.1796035766602,27.6553020477295,-6.45650053024292,0.0294002369046211,45.3098754882812,25.550687789917,18.449312210083,152.099868774414,0.516848385334015,0.10528627038002,88.1316604614258,0.223621174693108,385.039428710938,6.47701025009155,1.0,0.894713699817657,0.178728699684143,0.0,-0.103561282157898,76.915771484375,353.433532714844,-0.0348622165620327,-44.5675239562988,0.821271300315857
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,10.0380420684814,0.359091281890869,-10.2530879974365,182.6142578125,13.8613796234131,122.44017791748,-6.03550004959106,20.291130065918,-2.88318061828613,0.0356970131397247,25.2037944793701,13.1763439178467,10.6616563796997,65.2127227783203,0.874144494533539,0.089629054069519,28.3948230743408,0.129341155290604,255.99739074707,3.50508189201355,1.0,0.910370945930481,0.175296068191528,0.0,-0.0763271376490593,49.2934608459473,231.907730102539,-0.0364617519080639,-21.4632816314697,0.824703931808472
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,10.57799243927,0.542056322097778,-10.6826019287109,291.232574462891,36.1917877197266,297.58251953125,-23.8519439697266,21.2605953216553,-4.8235936164856,0.0234266184270382,0.0,38.0694465637207,28.6105537414551,167.69416809082,0.244894787669182,0.0,110.51766204834,0.0573998279869556,451.537322998047,1.21520030498505,0.0,1.0,0.177509963512421,0.0,-0.116986699402332,80.1523666381836,371.384948730469,-0.0236582923680544,-52.823860168457,0.82249003648758
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,14.8221607208252,0.395952701568604,-32.3911590576172,113.835678100586,44.6637115478516,217.466415405273,-26.8930397033691,47.2133178710938,-11.6985912322998,0.0410397239029408,123.287879943848,18.0943431854248,10.065655708313,85.7773132324219,0.436140477657318,0.341360509395599,51.6484756469727,0.191265404224396,237.878326416016,11.7293262481689,2.0,0.658639490604401,0.342405408620834,0.0,-0.206170111894608,123.665260314941,237.500930786133,-0.0896849110722542,-74.4616775512695,0.657594561576843
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,14.2642555236816,0.335941463708878,-27.1026840209961,-85.4212799072266,82.3107299804688,320.32861328125,-72.1841583251953,41.3669395446777,-9.89971256256104,0.0390515960752964,8.95353889465332,19.9639644622803,10.6560354232788,51.1091690063477,0.304477363824844,0.0245123207569122,44.8212776184082,0.168964266777039,356.313354492188,0.191293150186539,2.0,0.97548770904541,0.616929948329926,2.0,-0.541029930114746,225.344085693359,139.922805786133,-0.0741996690630913,-197.620315551758,0.383070051670074
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,32.8511657714844,0.754455745220184,-34.0326347351074,98.9151306152344,104.313491821289,642.897399902344,-131.784103393555,66.8837966918945,-17.318675994873,0.0645552650094032,170.718872070312,30.1939296722412,12.8480701446533,154.649856567383,0.285271525382996,0.335476696491241,195.376373291016,0.172388166189194,338.165557861328,6.6165599822998,0.0,0.664523303508759,0.402811795473099,2.0,-0.508890926837921,204.984634399414,303.899780273438,-0.0668769404292107,-258.966674804688,0.597188234329224
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,18.3671569824219,0.498343706130981,-29.1991596221924,51.7171516418457,43.2385864257812,275.605072021484,-37.116584777832,47.5663146972656,-9.3747787475586,0.0572072714567184,94.4990158081055,17.9247589111328,7.51724195480347,59.8430671691895,0.419312238693237,0.294331401586533,51.3700904846191,0.254016548395157,226.564300537109,3.19180011749268,1.0,0.705668568611145,0.419459581375122,1.0,-0.36006972193718,134.673080444336,186.390228271484,-0.0909451693296432,-115.605178833008,0.580540418624878
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,18.7306461334229,0.399213373661041,-32.7432250976562,-23.4409122467041,67.758186340332,304.744964599609,-57.906494140625,51.4738693237305,-11.6759576797485,0.0525268912315369,95.1965255737305,20.3079643249512,7.71403503417969,59.399356842041,0.421178668737411,0.266962349414825,50.7629928588867,0.255148530006409,261.395050048828,5.46943140029907,1.0,0.733037650585175,0.532868027687073,1.0,-0.455391734838486,190.016235351562,166.575332641602,-0.0918227657675743,-162.388854980469,0.46713200211525
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,16.5397338867188,0.598838865756989,-17.7377128601074,192.758270263672,48.5762825012207,347.628448486328,-39.9554748535156,34.2774467468262,-7.49654006958008,0.0391349904239178,47.3975448608398,27.3106880187988,17.4913120269775,130.042266845703,0.458809375762939,0.112148262560368,106.963729858398,0.257470935583115,375.235321044922,5.27429676055908,1.0,0.88785171508789,0.27195543050766,1.0,-0.223691642284393,114.937301635742,307.695556640625,-0.0419695526361465,-94.539436340332,0.72804456949234
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,19.2430686950684,0.43134418129921,-21.2214336395264,136.17268371582,41.2106513977051,227.840301513672,-25.8562259674072,40.4645042419434,-7.70636558532715,0.0529906749725342,89.7639846801758,18.4563446044922,8.74565601348877,90.6604919433594,0.574418127536774,0.247187912464142,56.8818511962891,0.347115725278854,273.376678466797,13.3152313232422,0.0,0.752812087535858,0.312506973743439,1.0,-0.196071907877922,113.483985900879,249.656677246094,-0.0584386065602303,-71.2016830444336,0.687493026256561
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,11.7242794036865,0.394378125667572,-17.4257278442383,90.2021942138672,33.5717315673828,187.993835449219,-20.4833564758301,29.1500072479248,-5.36916971206665,0.0380513407289982,47.1609992980957,20.216344833374,9.70365619659424,61.3645973205566,0.487374514341354,0.153061792254448,37.4408111572266,0.245790988206863,260.956390380859,3.65619301795959,1.0,0.846938192844391,0.353623658418655,0.0,-0.215758889913559,108.95760345459,199.159790039062,-0.0565554797649384,-66.4790649414062,0.646376311779022
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,14.2223854064941,0.468052923679352,-24.5189590454102,28.9819450378418,72.6611862182617,345.397430419922,-63.379753112793,38.7413444519043,-9.70896911621094,0.0359171070158482,52.0851173400879,22.531551361084,10.9464492797852,84.1374053955078,0.361276686191559,0.13153538107872,73.3900375366211,0.335848987102509,343.892913818359,2.72499537467957,2.0,0.868464648723602,0.463404595851898,0.0,-0.404211223125458,183.498031616211,212.47998046875,-0.0619199983775616,-160.05876159668,0.536595404148102
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,12.2531709671021,0.845604002475739,-19.7299747467041,196.339050292969,35.9178848266602,429.119689941406,-40.1796073913574,31.9831466674805,-7.56850385665894,0.0319422110915184,59.5423011779785,27.5811023712158,20.094898223877,111.234390258789,0.335267573595047,0.15521802008152,124.432556152344,0.257784575223923,324.06201171875,0.291851162910461,3.0,0.844781994819641,0.244086503982544,0.0,-0.273047804832458,93.6326446533203,289.9716796875,-0.0514331422746181,-104.742324829102,0.755913496017456
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,15.1269340515137,0.408991247415543,-40.1397323608398,-120.400382995605,98.2087860107422,459.561157226562,-116.604530334473,55.2666664123535,-15.5364828109741,0.0390816330909729,73.6632537841797,20.1641712188721,9.23782825469971,51.606616973877,0.303528368473053,0.190314844250679,61.2731895446777,0.352824836969376,313.396697998047,0.0,0.0,0.809685170650482,0.655531942844391,1.0,-0.778321385383606,253.730163574219,133.329788208008,-0.103704176843166,-301.257019042969,0.344468027353287
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,41.6599655151367,7.38203477859497,,,,,,,,2.0,,,1.0,,,,,,
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,15.857813835144,0.350865662097931,-28.4113903045654,14.6564540863037,49.205738067627,215.503890991211,-33.0220260620117,44.2692031860352,-9.12346172332764,0.0493828542530537,71.7775650024414,16.1827583312988,9.13924217224121,53.9122161865234,0.587085962295532,0.223522663116455,36.180549621582,0.312619924545288,249.34228515625,13.6517763137817,1.0,0.776477336883545,0.477179139852524,1.0,-0.320235460996628,153.231704711914,167.888153076172,-0.0884759724140167,-102.833961486816,0.522820830345154
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.48343288898468,0.0374558828771114,-33.3677825927734,-253.377426147461,78.1872024536133,177.326721191406,-48.0492401123047,34.8512153625488,-9.62832355499268,0.0051409644074738,0.0,15.0867929458618,3.19320702552795,5.07476329803467,0.225695297122002,0.0,3.11865019798279,0.500237584114075,288.551483154297,0.0,0.0,1.0,0.939050614833832,0.0,-0.577085137367249,270.964447021484,17.587028503418,-0.115638919174671,-166.518768310547,0.0609493590891361
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,14.3463592529297,0.484106510877609,-15.0953855514526,145.101211547852,32.0761375427246,227.219635009766,-21.6901931762695,29.441743850708,-5.07234382629395,0.0426950193941593,55.9618034362793,21.5499305725098,10.9320697784424,80.8329696655273,0.53296959400177,0.166543319821358,54.6600341796875,0.322068750858307,280.057708740234,6.98944854736328,0.0,0.833456695079803,0.284088134765625,1.0,-0.192103132605553,95.4591522216797,240.560363769531,-0.0449241362512112,-64.5503997802734,0.715911865234375
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,19.5179481506348,0.478676289319992,-14.9856557846069,97.2018127441406,43.5372314453125,260.109771728516,-32.5733489990234,34.503604888916,-5.2099175453186,0.0561408661305904,64.1291809082031,23.7363433837891,8.74565601348877,77.330436706543,0.480864614248276,0.184459328651428,57.8564872741699,0.291127324104309,283.531097412109,10.5943470001221,0.0,0.815540671348572,0.360205769538879,1.0,-0.269495964050293,125.229232788086,222.431045532227,-0.0431043095886707,-93.6930389404297,0.639794230461121
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,16.538761138916,0.253398567438126,-26.5720272064209,60.8928031921387,71.2214202880859,180.462951660156,-31.4182090759277,43.1107902526855,-10.8703107833862,0.0404283218085766,62.2035331726074,11.4739646911621,6.12603521347046,96.131965637207,0.594525456428528,0.152053982019424,42.4071044921875,0.270425617694855,346.884948730469,17.0430603027344,1.0,0.847945988178253,0.425575017929077,0.0,-0.187735736370087,174.097839355469,234.990646362305,-0.0649542286992073,-76.8005218505859,0.574424982070923
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,15.164758682251,0.382895082235336,-37.2135848999023,-70.202392578125,85.2690505981445,356.471221923828,-80.126335144043,52.378345489502,-14.1169919967651,0.0399755872786045,62.3507957458496,19.5181713104248,8.64182758331299,58.6377410888672,0.272688388824463,0.164361983537674,55.1012001037598,0.443430304527283,316.999694824219,0.0,1.0,0.835638046264648,0.592529714107513,0.0,-0.55679327249527,224.776443481445,154.57405090332,-0.0980981588363647,-211.219802856445,0.407470285892487
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,7.75814199447632,0.247020155191422,-24.5104598999023,-94.501953125,95.8212127685547,255.653915405273,-62.3237533569336,32.2686004638672,-9.63411808013916,0.0197377298027277,0.0,21.7287578582764,9.0712423324585,58.6761360168457,0.194819450378418,0.0,38.1639595031738,0.202244848012924,393.0615234375,1.25934493541718,0.0,1.0,0.62021267414093,0.0,-0.403396904468536,243.78173828125,149.27978515625,-0.0623578205704689,-158.559799194336,0.37978732585907
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,24.1983318328857,0.454548448324203,-31.7264595031738,2.31099319458008,99.2032089233398,403.899261474609,-89.7210388183594,55.9247894287109,-14.1685724258423,0.0541852302849293,88.6826171875,21.2727584838867,7.84924221038818,100.23526763916,0.381090223789215,0.198579326272011,90.6544494628906,0.24265168607235,357.902740478516,5.74907684326172,2.0,0.80142068862915,0.497412592172623,2.0,-0.449868261814117,222.137176513672,224.448181152344,-0.0710423216223717,-200.904571533203,0.502587378025055
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,10.1982984542847,0.435805112123489,-33.2666168212891,-66.3079452514648,92.8127822875977,417.054748535156,-97.0216522216797,43.464916229248,-13.2721366882324,0.0255620405077934,47.5918388366699,24.5687580108643,11.10924243927,66.3583908081055,0.301402568817139,0.119288973510265,69.3676071166992,0.282447218894958,351.370788574219,0.266477525234222,2.0,0.880711019039154,0.583100438117981,0.0,-0.609542846679688,232.635284423828,166.327331542969,-0.0833827927708626,-243.184814453125,0.416899561882019
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,23.8734073638916,1.16814661026001,-16.1268348693848,353.27978515625,25.7610702514648,615.938598632812,-34.177677154541,40.000244140625,-7.48700141906738,0.0514227896928787,49.4506301879883,38.0030326843262,28.8769683837891,189.773803710938,0.248686894774437,0.106515564024448,251.776336669922,0.0891024321317673,414.806701660156,2.60583162307739,4.0,0.89348441362381,0.119521588087082,2.0,-0.15857145190239,55.4887733459473,408.7685546875,-0.0347368456423283,-73.6179580688477,0.88047844171524
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,13.9837713241577,1.04088413715363,-24.1729431152344,258.855346679688,46.317440032959,613.079650878906,-61.7090644836426,38.1567115783691,-11.123514175415,0.0303886793553829,93.9242248535156,32.8102722167969,25.4257259368896,165.433319091797,0.237101957201958,0.204110413789749,220.408004760742,0.196231469511986,366.239593505859,0.777573108673096,4.0,0.795889616012573,0.218735665082932,0.0,-0.291423112154007,100.654243469238,359.509582519531,-0.0525311641395092,-134.10237121582,0.781264364719391
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,15.534722328186,0.27772319316864,-31.5803699493408,-73.0236587524414,84.993782043457,259.915771484375,-58.5357398986816,47.1150932312012,-11.9183435440063,0.0411627925932407,65.0572738647461,18.3891716003418,5.21282815933228,57.4348602294922,0.520342409610748,0.172384083271027,39.555736541748,0.316354215145111,312.339935302734,9.70678520202637,0.0,0.827615916728973,0.596746444702148,1.0,-0.41098290681839,225.210433959961,152.186767578125,-0.0836794003844261,-155.103805541992,0.403253555297852
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,13.1227216720581,0.5209681391716,-13.7626285552979,219.880722045898,14.5309686660767,191.378067016602,-8.89059829711914,26.8853492736816,-4.30484104156494,0.0419534966349602,58.8496208190918,21.1235160827637,13.118483543396,83.3079223632812,0.640988647937775,0.188142940402031,50.9709434509277,0.34344345331192,253.942459106445,8.63095664978027,1.0,0.811857044696808,0.148519352078438,1.0,-0.090869776904583,46.455680847168,266.336395263672,-0.0439992845058441,-28.4233474731445,0.851480662822723
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,11.1979598999023,0.752025783061981,-14.0329074859619,247.181304931641,19.7261276245117,317.934020996094,-17.5415592193604,25.2308673858643,-5.01716423034668,0.0313204675912857,41.4889030456543,28.6510677337646,22.7509326934814,108.100486755371,0.443527340888977,0.116043634712696,96.12890625,0.235910564661026,316.039581298828,2.06143569946289,2.0,0.883956372737885,0.154319405555725,1.0,-0.137229323387146,55.173583984375,302.354888916016,-0.0392497628927231,-49.0633888244629,0.845680594444275
-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,19.8329334259033,0.585801720619202,-12.930193901062,122.004859924316,114.31160736084,519.490844726562,-109.357719421387,32.763126373291,-7.02140188217163,0.0365231484174728,7.53982257843018,39.6883087158203,15.5316905975342,180.563140869141,0.258456826210022,0.0138848861679435,172.738128662109,0.0745031982660294,535.48388671875,0.47329106926918,1.0,0.986115097999573,0.387661576271057,0.0,-0.3708615899086,210.509414672852,332.514282226562,-0.0238114725798368,-201.386642456055,0.612338423728943
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,15.2924671173096,0.84650856256485,-21.3017253875732,249.211944580078,95.5812225341797,685.658569335938,-113.142150878906,36.5941925048828,-12.3387403488159,0.0264010671526194,49.8607635498047,38.5850677490234,35.3209342956543,239.933929443359,0.251584976911545,0.0860801190137863,284.016448974609,0.315075814723969,529.375915527344,1.1108478307724,3.0,0.913919866085052,0.284878998994827,0.0,-0.337219178676605,165.01237487793,414.224334716797,-0.0367755107581615,-195.329727172852,0.71512097120285
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,10.3372087478638,0.434676855802536,-11.403468132019,200.649795532227,18.2228584289551,168.016723632812,-9.6894178390503,21.7406768798828,-3.60336494445801,0.0327138751745224,29.8058605194092,18.5683097839355,13.5516910552979,81.6258926391602,0.61592823266983,0.094325765967369,43.4019393920898,0.222987800836563,286.182647705078,5.25358867645264,1.0,0.90567421913147,0.182504624128342,1.0,-0.0970409587025642,57.6693649291992,258.319152832031,-0.0360882356762886,-30.6638298034668,0.817495405673981
-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%2C1-2H3,16.936466217041,1.20566272735596,-26.0287857055664,247.673736572266,81.3153076171875,905.071838378906,-134.866348266602,42.9652519226074,-14.2038373947144,0.031036376953125,86.9006729125977,46.0374450683594,29.7985534667969,216.470184326172,0.18797579407692,0.159247040748596,359.028869628906,0.177267998456955,458.796600341797,0.596507847309113,4.0,0.840752959251404,0.273066729307175,0.0,-0.452897638082504,149.011764526367,396.685485839844,-0.0476982146501541,-247.145004272461,0.726933300495148
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,11.1113405227661,0.376033842563629,-4.68161201477051,190.814743041992,26.9688472747803,168.039016723633,-13.0793857574463,15.7929525375366,-1.62211096286774,0.0320686958730221,0.0,23.841516494751,13.118483543396,93.0834045410156,0.127306953072548,0.0,45.1437072753906,0.127917096018791,346.485565185547,1.67523467540741,0.0,1.0,0.22464257478714,0.0,-0.108947448432446,77.8354110717773,268.650146484375,-0.0135117089375854,-37.7487182617188,0.77535742521286
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,16.154333114624,0.225856840610504,-51.2049560546875,-249.960144042969,164.783798217773,454.609649658203,-161.95622253418,67.3592910766602,-23.6846790313721,0.0349247679114342,58.0433311462402,22.9287929534912,3.19320702552795,49.1655769348145,0.362385421991348,0.125486448407173,48.3219299316406,0.221260190010071,404.503295898438,6.55404186248779,0.0,0.874513566493988,0.770199954509735,1.0,-0.756983876228333,356.253387451172,106.293235778809,-0.110702261328697,-350.140319824219,0.229800045490265
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,,,,,22.9283084869385,17.0316905975342,,,,,,,,1.0,,,0.0,,,,,,
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,15.7196750640869,0.824530005455017,-37.3365097045898,40.8650093078613,96.5128860473633,697.093566894531,-146.176818847656,53.0561866760254,-17.1842918395996,0.0341543219983578,100.869255065918,29.5131378173828,16.8428630828857,115.321189880371,0.208062425255775,0.219159811735153,174.663543701172,0.194940939545631,359.385101318359,0.147135108709335,4.0,0.780840218067169,0.455606043338776,0.0,-0.690053343772888,209.694671630859,250.559692382812,-0.0811214745044708,-317.600067138672,0.544393956661224
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,15.5695686340332,0.33465251326561,-25.2459144592285,-32.0910339355469,60.8770523071289,246.817321777344,-45.0869903564453,40.8154830932617,-8.4133529663086,0.0467195436358452,86.9514236450195,16.4191722869873,6.98282814025879,50.1825218200684,0.482346028089523,0.260914772748947,37.1663665771484,0.294250011444092,246.304595947266,8.79421710968018,1.0,0.73908519744873,0.548147737979889,1.0,-0.405971199274063,182.673522949219,150.582489013672,-0.0757553204894066,-135.292343139648,0.451852291822433
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,8.54755401611328,0.304917395114899,-17.9516716003418,137.916213989258,24.0693321228027,124.752990722656,-10.0443992614746,26.4992256164551,-5.36655950546265,0.0285924151539803,53.6257019042969,13.1763439178467,9.70365619659424,65.2986755371094,0.72569751739502,0.179383277893066,27.2498607635498,0.286775320768356,245.319122314453,3.0753755569458,1.0,0.820616722106934,0.26932829618454,0.0,-0.11239368468523,80.5142974853516,218.430526733398,-0.060050118714571,-33.5995101928711,0.73067170381546
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,11.5654973983765,0.301011502742767,-25.5442905426025,-68.6782913208008,81.7023849487305,274.289031982422,-60.3475074768066,37.1097869873047,-9.48588085174561,0.0311444401741028,11.1035661697388,25.4007587432861,12.1992416381836,56.1986770629883,0.360843002796173,0.0299005173146725,41.5098075866699,0.17585751414299,360.246765136719,2.90607523918152,1.0,0.97009950876236,0.59247100353241,1.0,-0.437614530324936,220.014312744141,151.336013793945,-0.068787582218647,-162.50830078125,0.407528966665268
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,9.77606773376465,0.21244777739048,-35.8765678405762,-174.25520324707,97.942642211914,296.695404052734,-79.8424072265625,45.6526374816895,-13.0574960708618,0.0268605686724186,18.5255794525146,22.3803787231445,4.29962110519409,34.5213966369629,0.366767317056656,0.0509005896747112,28.1416893005371,0.152148872613907,345.430511474609,3.36247897148132,1.0,0.94909942150116,0.739390432834625,1.0,-0.602747797966003,269.105651855469,94.850440979004,-0.0985738933086395,-219.373733520508,0.260609567165375
-InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,,,,,,,,,,55.01513671875,9.47686290740967,,,,,,,,2.0,,,2.0,,,,,,
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,13.7260828018188,0.636355996131897,-5.22212791442871,301.879364013672,7.72994804382324,235.668762207031,-5.25749731063843,18.9482097625732,-1.80945181846619,0.039613850414753,15.1385498046875,30.0354804992676,17.9245185852051,112.330261230469,0.477567970752716,0.0436902679502964,76.4010314941406,0.174712404608727,331.358489990234,4.39450073242188,1.0,0.956309735774994,0.0643839314579964,1.0,-0.0437905043363571,22.3088417053223,324.188201904297,-0.0150712039321661,-15.1732816696167,0.935616075992584
-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%2Fs1,17.8289241790771,1.0846039056778,-22.8407592773438,331.275909423828,77.6750793457031,825.621276855469,-108.113838195801,40.6696853637695,-13.5485181808472,0.0300568789243698,87.9765853881836,56.807788848877,33.7542114257812,274.178955078125,0.237873703241348,0.148315265774727,381.622283935547,0.190481677651405,505.1962890625,0.245606079697609,2.0,0.851684749126434,0.220759376883507,1.0,-0.307269006967545,130.948471069336,462.224395751953,-0.0385060757398605,-182.263626098633,0.779240608215332
-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,27.7877426147461,0.68484365940094,-20.2730331420898,112.817932128906,118.91333770752,621.560729980469,-135.039459228516,48.0607757568359,-11.0961465835571,0.05076914280653,45.0010223388672,35.2035140991211,13.118483543396,180.662567138672,0.324983388185501,0.082218386232853,205.162658691406,0.187145680189133,502.334259033203,5.39447975158691,1.0,0.917781591415405,0.396938920021057,1.0,-0.450768768787384,217.258666992188,330.076599121094,-0.0370395146310329,-246.721649169922,0.603061079978943
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,17.7286548614502,0.342813819646835,-24.9581470489502,-23.9428062438965,50.5887031555176,227.841293334961,-37.6257743835449,42.6868019104004,-7.64562273025513,0.057872898876667,93.0507431030273,15.5491724014282,6.11282777786255,43.2541160583496,0.463390409946442,0.30375212430954,32.1706161499023,0.295064926147461,213.287017822266,11.9843807220459,1.0,0.69624787569046,0.539079070091248,1.0,-0.400944620370865,165.140274047852,141.197479248047,-0.0814726427197456,-122.824478149414,0.46092090010643
-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%2C1-5H3,18.0543956756592,1.33458459377289,-8.9121732711792,452.484771728516,46.8647651672363,928.061340332031,-71.6624984741211,26.9665679931641,-5.40897274017334,0.0297475904226303,26.2720928192139,46.2586517333984,37.6853485107422,321.486633300781,0.201694160699844,0.0432875975966454,491.596130371094,0.195726349949837,580.647521972656,0.301902592182159,4.0,0.956712424755096,0.127228409051895,0.0,-0.194549277424812,77.217414855957,529.702209472656,-0.0146842729300261,-118.075775146484,0.872771561145782
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,9.88017654418945,0.308567732572556,-4.4817476272583,159.654205322266,27.3358631134033,135.542602539062,-11.3343391418457,14.3619241714478,-1.46507489681244,0.0302240215241909,0.0,20.7479305267334,10.9320697784424,79.5265197753906,0.141303911805153,0.0,32.9742851257324,0.149598017334938,326.898132324219,3.3226523399353,0.0,1.0,0.255804359912872,0.0,-0.106064811348915,83.6219635009766,243.276168823242,-0.0137099213898182,-34.6723899841309,0.744195640087128
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,18.0519065856934,0.435863435268402,-22.5385398864746,103.033027648926,31.3026733398438,200.352600097656,-20.4302024841309,40.590446472168,-6.9187798500061,0.0588056892156601,74.6109085083008,15.7959651947021,7.74403476715088,62.9312896728516,0.455542147159576,0.243051677942276,41.0731391906738,0.231710523366928,232.364593505859,10.5588388442993,2.0,0.756948351860046,0.332180380821228,0.0,-0.216802969574928,101.971237182617,205.004272460938,-0.07342129945755,-66.5531997680664,0.667819619178772
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,13.5994091033936,0.583074331283569,-8.72403144836426,306.270202636719,33.1290435791016,314.833709716797,-23.0424556732178,22.3234405517578,-3.9489221572876,0.0300440639257431,16.5817184448242,27.8490676879883,20.110933303833,171.76188659668,0.471219152212143,0.0366326384246349,119.466636657715,0.170452907681465,436.067077636719,2.79790949821472,1.0,0.963367342948914,0.161691129207611,1.0,-0.112462066113949,73.1892929077148,379.459503173828,-0.0192732904106379,-50.9058151245117,0.838308870792389
-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%2Fs1,13.5504665374756,1.07368552684784,-22.0001926422119,305.611297607422,66.0900268554688,753.915588378906,-91.0604858398438,35.5506591796875,-12.0380239486694,0.024764271453023,72.9357604980469,56.807788848877,33.7542114257812,233.313827514648,0.240299105644226,0.133294373750687,321.465606689453,0.192416131496429,474.242340087891,0.181536838412285,2.0,0.866705596446991,0.220738738775253,1.0,-0.304139316082001,120.783393859863,426.394683837891,-0.040206640958786,-166.418365478516,0.779261291027069
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,11.3277978897095,0.733230471611023,-19.042911529541,267.312316894531,33.2962303161621,381.690490722656,-29.9546356201172,30.3707103729248,-8.07933712005615,0.026699498295784,70.9626388549805,31.2062740325928,22.5517253875732,146.708831787109,0.347093939781189,0.167258188128471,131.985198974609,0.291010826826096,353.307403564453,1.20805060863495,2.0,0.832741796970367,0.184973850846291,0.0,-0.166409954428673,78.4788665771484,345.791168212891,-0.0448839440941811,-70.6027603149414,0.81502616405487
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,12.3225612640381,0.474128663539886,-6.69164991378784,207.227691650391,42.7343635559082,261.439758300781,-27.0008106231689,19.0142116546631,-2.76888728141785,0.0297802910208702,0.0,31.788688659668,17.4913120269775,128.481552124023,0.155320033431053,0.0,81.1783676147461,0.0986850187182426,413.782440185547,1.39719343185425,0.0,1.0,0.249593406915665,0.0,-0.15770035982132,103.277374267578,310.505065917969,-0.0161719042807817,-65.2536392211914,0.750406563282013
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,15.2464809417725,0.640367090702057,-19.2696800231934,209.654739379883,48.6196899414062,374.56787109375,-41.9802780151367,34.5161590576172,-8.35933780670166,0.0351456999778748,55.8149185180664,31.26389503479,19.3361053466797,139.569549560547,0.344407230615616,0.128662765026093,120.510200500488,0.173381194472313,377.992919921875,2.6772289276123,2.0,0.871337234973907,0.258355289697647,0.0,-0.223074793815613,112.076553344727,321.731292724609,-0.044419851154089,-96.7715911865234,0.741644680500031
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,25.1948013305664,0.357754021883011,-40.5273132324219,-72.954345703125,124.460083007812,393.777191162109,-105.675590515137,65.7221145629883,-18.7954940795898,0.0543256588280201,125.874015808105,22.3223781585693,6.51962089538574,90.6257858276367,0.420676082372665,0.271412670612335,76.9478378295898,0.256668001413345,337.899505615234,9.95357227325439,1.0,0.728587329387665,0.57865297794342,1.0,-0.491318136453629,268.363922119141,195.409576416016,-0.087386004626751,-227.860336303711,0.42134702205658
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,20.1656627655029,0.781228363513947,-10.6474771499634,362.190673828125,64.3148956298828,561.687561035156,-61.9772682189941,30.813138961792,-6.20612764358521,0.0345970056951046,19.2029857635498,41.0762405395508,24.4837608337402,275.426086425781,0.313850402832031,0.0329453982412815,265.415283203125,0.128780692815781,563.670043945312,3.06540846824646,1.0,0.96705460548401,0.189305678009987,1.0,-0.182425066828728,110.341178894043,472.531860351562,-0.0182672329246998,-106.33065032959,0.810694336891174
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,15.3049612045288,0.805916488170624,-22.6065483093262,155.253768920898,60.3683700561523,514.721801757812,-71.6519927978516,37.9115104675293,-9.80365467071533,0.0352921821177006,90.2300491333008,33.639102935791,24.4208984375,127.696395874023,0.254357188940048,0.208064258098602,151.564483642578,0.205971166491508,343.434295654297,0.248477756977081,4.0,0.791935741901398,0.320997774600983,1.0,-0.380996376276016,139.205291748047,294.459045410156,-0.0521291382610798,-165.224548339844,0.679002225399017
-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,23.0870418548584,0.756600737571716,-17.5539321899414,166.065078735352,103.647369384766,633.291564941406,-120.253578186035,40.6409759521484,-9.58160877227783,0.0422964878380299,26.5423011779785,46.1138954162598,24.8361053466797,194.292053222656,0.258827358484268,0.0486266762018204,225.421188354492,0.142039716243744,519.295959472656,1.50234794616699,1.0,0.95137333869934,0.347880691289902,0.0,-0.403617560863495,189.886596679688,355.951690673828,-0.032159585505724,-220.309906005859,0.652119278907776
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,15.0813226699829,0.591401517391205,-28.6082859039307,70.0386047363281,48.3703765869141,342.671691894531,-47.6275405883789,43.6896095275879,-9.95614910125732,0.0433351099491119,66.6213989257812,20.9479293823242,12.6720695495605,72.7449493408203,0.283175587654114,0.191431850194931,71.6277847290039,0.192339435219765,281.394866943359,4.60384750366211,3.0,0.808568179607391,0.399374544620514,3.0,-0.393241226673126,138.988830566406,209.027435302734,-0.0822038725018501,-136.854339599609,0.600625455379486
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,20.5304374694824,0.941818952560425,-25.6476631164551,174.642349243164,51.1795310974121,556.988708496094,-68.0409774780273,46.1781005859375,-10.7453355789185,0.0490033812820911,80.1874084472656,30.3058948516846,18.3781051635742,124.347625732422,0.296659052371979,0.19139651954174,165.314804077148,0.157797455787659,338.772216796875,3.13823199272156,3.0,0.808603465557098,0.291576147079468,2.0,-0.387637913227081,122.158630371094,296.800994873047,-0.0612175092101097,-162.404632568359,0.708423852920532
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,15.9461402893066,0.550689458847046,-15.8651418685913,175.290832519531,33.9914321899414,269.329925537109,-25.2397880554199,31.8112812042236,-5.75456285476685,0.0439629890024662,43.8865013122559,22.8835163116455,13.118483543396,97.5724639892578,0.507853507995605,0.120993658900261,72.4508514404297,0.285227626562119,318.830871582031,5.54002141952515,1.0,0.879006326198578,0.25836443901062,1.0,-0.191844329237938,93.7132720947266,269.004119873047,-0.0437396802008152,-69.5852737426758,0.74163556098938
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,18.5169715881348,0.7309210896492,-9.89707469940186,251.585021972656,46.5824813842773,429.494049072266,-43.8818130493164,28.4140472412109,-4.51234292984009,0.0406139045953751,14.9323825836182,32.228687286377,20.131311416626,161.286865234375,0.332853883504868,0.032751701772213,151.936080932617,0.129535809159279,440.994537353516,2.65354323387146,2.0,0.967248320579529,0.22409500181675,1.0,-0.211102858185768,102.170944213867,353.755950927734,-0.0217075925320387,-96.2474746704102,0.775905013084412
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,14.6164140701294,0.35843500494957,-34.7493629455566,-105.996612548828,100.255950927734,388.828399658203,-97.9671249389648,49.365779876709,-13.8272123336792,0.0367327183485031,50.4725074768066,19.4371719360352,6.88482809066772,58.0785522460938,0.364541381597519,0.126843169331551,56.752628326416,0.223060309886932,347.440185546875,5.25529670715332,0.0,0.87315684556961,0.633190810680389,1.0,-0.618735134601593,251.954650878906,145.958038330078,-0.0873291194438934,-246.202575683594,0.366809189319611
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,12.2022256851196,0.369122624397278,-17.6485786437988,48.2521133422852,54.8071403503418,231.506729125977,-35.632625579834,29.8508052825928,-6.28438377380371,0.0342677906155586,20.5872497558594,20.9343433380127,8.50565624237061,71.9889678955078,0.462675213813782,0.05781564489007,46.8033142089844,0.190973043441772,335.497161865234,4.52044486999512,1.0,0.942184329032898,0.43224623799324,1.0,-0.281023025512695,153.916152954102,202.168258666992,-0.0495629087090492,-100.067916870117,0.567753732204437
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,11.5244398117065,0.2288548797369,-19.7757129669189,22.8009757995605,36.1957511901855,118.826301574707,-15.3225107192993,31.3001537322998,-5.55101490020752,0.0410562753677368,47.5597038269043,8.74917221069336,5.33082818984985,42.5959548950195,0.704080760478973,0.16943334043026,18.0318660736084,0.33529144525528,233.138900756836,5.69401025772095,1.0,0.830566644668579,0.459385305643082,0.0,-0.194468572735786,128.948806762695,151.749786376953,-0.0704517662525177,-54.5870552062988,0.540614664554596
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,17.1607093811035,0.302458524703979,-27.5726413726807,-66.5093383789062,87.1199417114258,281.809906005859,-63.688720703125,44.7333488464355,-10.6289329528809,0.0445167981088161,75.2743530273438,17.3999652862549,6.72203493118286,61.4813613891602,0.492988258600235,0.195270076394081,44.945728302002,0.297909945249557,310.214050292969,12.2185611724854,0.0,0.80472993850708,0.586266338825226,1.0,-0.428587883710861,225.998870849609,159.489532470703,-0.071526512503624,-165.215667724609,0.413733661174774
-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,20.3834228515625,0.740189433097839,-22.3316211700439,133.790817260742,75.3460006713867,528.674865722656,-86.4428405761719,42.7150421142578,-10.2905855178833,0.0442341044545174,53.3124351501465,36.0055160522461,15.9924840927124,136.997848510742,0.293444722890854,0.115693420171738,157.174682617188,0.146500036120415,407.495391845703,3.60746002197266,1.0,0.88430655002594,0.354830145835876,0.0,-0.407088965177536,163.508514404297,297.29931640625,-0.0484618954360485,-187.589782714844,0.645169854164124
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,9.9158058166504,0.444067120552063,-6.91362476348877,183.895812988281,55.547664642334,273.736907958984,-34.7388229370117,16.8294296264648,-3.02614593505859,0.0226539503782988,6.83492755889893,30.4042739868164,21.5937252044678,136.040252685547,0.588961839675903,0.0156152825802565,85.0778884887695,0.106841154396534,430.872650146484,4.13953256607056,1.0,0.984384715557098,0.289933025836945,0.0,-0.181320533156395,126.905876159668,310.801696777344,-0.0157950762659311,-79.365364074707,0.710066974163055
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,16.3218841552734,0.344004452228546,-17.6438884735107,58.7167930603027,50.6771697998047,205.583206176758,-29.8459892272949,33.9657745361328,-6.15897226333618,0.0467580445110798,20.9406776428223,17.8407573699951,6.31924200057983,71.1735076904297,0.51353257894516,0.0599897131323814,41.9171752929688,0.210716232657433,328.130493164062,6.22306823730469,1.0,0.94001030921936,0.41589567065239,1.0,-0.244939059019089,145.177185058594,203.893981933594,-0.0505452454090118,-85.5011596679688,0.584104359149933
-InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,58.658203125,35.765796661377,,,,,,,,6.0,,,4.0,,,,,,
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,13.9219875335693,0.553685486316681,-17.462610244751,157.87646484375,31.8217182159424,260.381927490234,-24.1374015808105,31.3845977783203,-5.99450206756592,0.0405561998486519,48.8026695251465,21.1235160827637,13.118483543396,86.0169830322266,0.500778317451477,0.142167270183563,65.2455825805664,0.278809010982513,294.473754882812,5.67440032958984,1.0,0.857832729816437,0.270044714212418,1.0,-0.20483423769474,92.6999816894531,250.576446533203,-0.0508704036474228,-70.3147659301758,0.729955315589905
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,12.2447328567505,0.300312578678131,-10.5067443847656,139.590942382812,34.5476875305176,145.743911743164,-14.7327327728271,22.7514781951904,-3.59082531929016,0.0358280539512634,27.6852855682373,16.3275508880615,8.97244930267334,82.2548217773438,0.611802160739899,0.081007070839405,35.077262878418,0.195750147104263,314.078521728516,7.02389907836914,1.0,0.918992936611176,0.295778632164001,0.0,-0.126133695244789,101.086441040039,240.677383422852,-0.0307427067309618,-43.1079330444336,0.704221367835999
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,15.3301296234131,0.528869330883026,-17.1857738494873,130.924758911133,29.3438129425049,236.722717285156,-21.9538707733154,32.5159034729004,-5.43769025802612,0.0484507419168949,51.3283958435059,18.0299301147461,10.9320697784424,70.7692565917969,0.518762111663818,0.16222295165062,52.9467353820801,0.281464129686356,265.078094482422,6.2950553894043,1.0,0.837777018547058,0.293106734752655,1.0,-0.219290763139725,92.7408676147461,223.665618896484,-0.0543154887855053,-69.3850173950195,0.706893265247345
-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%2Fs1,10.4194469451904,0.700918853282928,-11.4112234115601,283.233734130859,16.8118858337402,297.552764892578,-13.4003868103027,21.8306713104248,-4.25986003875732,0.0279113966971636,34.5690460205078,31.7378597259521,21.8641395568848,122.544288635254,0.492011576890945,0.0926028341054916,97.677375793457,0.263627767562866,338.7353515625,2.19865870475769,1.0,0.907397150993347,0.120639689266682,1.0,-0.0961592644453049,45.035327911377,328.269073486328,-0.0305681470781565,-35.8966751098633,0.879360318183899
-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%29,28.1116542816162,0.83469408750534,-30.3809013366699,107.502647399902,105.878303527832,714.584411621094,-146.328125,58.4925575256348,-15.7084503173828,0.0543693006038666,116.725646972656,32.9187240600586,13.3452768325806,161.46257019043,0.260224342346191,0.225753039121628,223.147842407227,0.158806562423706,400.324523925781,2.6910548210144,2.0,0.77424693107605,0.396042346954346,2.0,-0.547346651554108,204.77375793457,312.276397705078,-0.0587581321597099,-283.005676269531,0.603957653045654
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,20.7025413513184,0.554822266101837,-25.6409454345703,104.87858581543,81.5994110107422,415.45947265625,-73.729248046875,46.3434867858887,-11.7898941040039,0.0450243838131428,72.0799331665039,29.023136138916,12.1168632507324,129.823348999023,0.31835675239563,0.156761169433594,117.302055358887,0.213520795106888,387.727386474609,4.86161708831787,2.0,0.843238830566406,0.38595375418663,0.0,-0.348729014396667,177.464370727539,282.342956542969,-0.0557645447552204,-160.34814453125,0.614046216011047
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,8.33675765991211,0.274229317903519,-14.1403923034668,17.7714996337891,49.367000579834,168.039886474609,-25.6646938323975,22.4771499633789,-4.57061386108398,0.025791946798563,0.0,19.6915512084961,8.90844917297363,55.1113014221191,0.243740737438202,0.0,28.6510143280029,0.243635922670364,323.231048583984,1.5553902387619,0.0,1.0,0.47250959277153,0.0,-0.245646148920059,152.729766845703,170.501266479492,-0.0437470152974129,-79.4004592895508,0.527490377426147
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,9.6989688873291,0.334537833929062,-5.71270322799683,175.244064331055,11.8742580413818,106.668357849121,-4.78152418136597,15.4116716384888,-1.51327347755432,0.0366142205893993,15.1385498046875,14.1411371231079,10.4988632202148,58.2957458496094,0.784664988517761,0.0571489855647087,23.4745197296143,0.30280938744545,249.757659912109,6.89302778244019,1.0,0.94285100698471,0.16922128200531,1.0,-0.0681419968605042,44.8260765075684,220.070129394531,-0.021565817296505,-18.0505561828613,0.83077871799469
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,18.6128120422363,0.381804913282394,-31.3910999298096,-8.41331577301025,67.1323089599609,283.186401367188,-52.4818305969238,50.0039100646973,-11.371075630188,0.051382701843977,78.6085357666016,20.0339641571045,5.88603496551514,64.0846786499023,0.385465145111084,0.217007473111153,50.099292755127,0.197033479809761,283.630310058594,10.5277462005615,2.0,0.782992541790009,0.511612951755524,1.0,-0.399962157011032,185.326080322266,176.91276550293,-0.0866585671901703,-144.8818359375,0.488387048244476
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,10.3150186538696,0.58214795589447,-10.8025064468384,256.063629150391,19.592794418335,248.576873779297,-13.3880386352539,21.117525100708,-3.92974781990051,0.0283550135791302,44.9587745666504,20.1655158996582,15.9924840927124,112.74390411377,0.453695327043533,0.123587436974049,77.0395355224609,0.378768533468246,318.822326660156,2.70396947860718,2.0,0.876412570476532,0.148052617907524,0.0,-0.101166486740112,53.8587455749512,309.92236328125,-0.0296950731426477,-36.8024559020996,0.851947367191315
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,14.5447006225586,0.388474822044373,-15.7321815490723,37.8620262145996,84.878158569336,308.117736816406,-60.6250305175781,30.2768821716309,-6.78655862808228,0.0337166264653206,23.6659374237061,27.2563438415527,10.6616563796997,101.21110534668,0.432092308998108,0.0548609122633934,72.2909927368164,0.126548081636429,407.714721679688,0.875548601150513,0.0,0.945139110088348,0.456115305423737,0.0,-0.325784683227539,196.759307861328,234.621337890625,-0.0364693738520145,-140.537200927734,0.543884694576263
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,11.6268396377563,0.645637452602386,-13.374566078186,296.529174804688,31.8594264984131,340.513031005859,-24.5991973876953,25.0014057159424,-5.89834833145142,0.0263639781624079,41.5791435241699,37.0178604125977,22.8221397399902,162.632446289062,0.381623536348343,0.0942811369895935,125.571243286133,0.197305977344513,399.433197021484,1.04244112968445,1.0,0.905718863010406,0.163808524608612,0.0,-0.126479312777519,72.2415771484375,368.770751953125,-0.0303269661962986,-55.7789344787598,0.836191475391388
-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,33.6591758728027,0.9807950258255,-25.0222644805908,106.803741455078,175.898162841797,1093.02856445312,-296.277130126953,58.6814384460449,-16.2375793457031,0.0518691092729568,85.7823486328125,48.5198936462402,30.5841045379639,245.205795288086,0.145495057106018,0.13219141960144,413.016693115234,0.278312683105469,563.142883300781,6.42912578582764,1.0,0.86780858039856,0.417707204818726,0.0,-0.703572452068329,271.060760498047,377.864501953125,-0.0385595485568047,-456.56591796875,0.582292795181274
-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%29,18.1002407073975,0.711157441139221,-21.0284004211426,191.433609008789,49.8477058410645,417.599029541016,-48.9046478271484,39.1286430358887,-8.95077705383301,0.0425235852599144,75.2824020385742,31.26389503479,16.6961040496826,131.331771850586,0.28043520450592,0.176863804459572,128.847137451172,0.232679039239883,350.369415283203,1.88058257102966,2.0,0.82313621044159,0.275128871202469,1.0,-0.269923776388168,117.109107971191,308.542724609375,-0.0494028180837631,-114.893547058105,0.724871098995209
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,21.0410919189453,0.790868401527405,-13.0653314590454,400.976440429688,19.7359313964844,417.110321044922,-17.0527019500732,34.1064224243164,-6.30718851089478,0.0435865893959999,76.1338119506836,33.0714454650879,24.0505542755127,213.304229736328,0.457969725131989,0.157711073756218,184.304107666016,0.242723405361176,406.608520507812,10.7927732467651,1.0,0.842288911342621,0.0846889764070511,1.0,-0.0731749460101128,40.8829536437988,441.859375,-0.0270648151636124,-35.3246459960938,0.91531103849411
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,15.9832201004028,0.718393206596375,-8.00438594818115,263.739715576172,22.8311767578125,325.847717285156,-19.4256935119629,23.987606048584,-3.0654513835907,0.0417347550392151,18.1979942321777,25.4455165863037,16.9504833221436,123.835960388184,0.409353107213974,0.0475178882479668,105.364677429199,0.0947123765945435,364.773468017578,0.679115474224091,0.0,0.952482104301453,0.1556666046381,0.0,-0.132447496056557,59.6158676147461,323.355590820312,-0.0209007374942303,-50.7236099243164,0.844333410263062
-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%2C1-2H3,19.4720668792725,1.05507707595825,-22.7104892730713,297.566741943359,56.1132164001465,689.3818359375,-75.0640716552734,42.1825561523438,-11.7035980224609,0.0377849750220776,67.751220703125,40.3818588256836,26.6541404724121,209.4609375,0.258870452642441,0.131469264626503,280.201202392578,0.111979752779007,447.587646484375,1.66220104694366,1.0,0.868530750274658,0.211290210485458,0.0,-0.282648265361786,108.886054992676,406.452819824219,-0.0440690405666828,-145.659637451172,0.788709819316864
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,13.172345161438,0.236613601446152,-30.022388458252,-108.425231933594,63.700366973877,224.544555664062,-46.6197814941406,43.1947326660156,-9.21126937866211,0.0429327674210072,65.7507171630859,12.8623790740967,4.53962087631226,30.4340591430664,0.532485544681549,0.214302033185959,22.2734851837158,0.395839780569077,241.062622070312,0.0,1.0,0.785697996616364,0.676695764064789,1.0,-0.495246887207031,207.619277954102,99.1940536499023,-0.0978522896766663,-151.948348999023,0.323304235935211
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,,,,28.233585357666,0.86641401052475,,,,,,,,3.0,,,1.0,,,,,,
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,9.11617565155029,0.379561752080917,-31.4103889465332,-73.9726257324219,85.5597152709961,357.001403808594,-80.7362899780273,40.5265655517578,-11.8834838867188,0.0240958482027054,32.6291770935059,22.5307579040527,9.0712423324585,57.5736694335938,0.379169851541519,0.0862453430891037,54.3279571533203,0.230917051434517,345.700561523438,1.95139276981354,0.0,0.913754642009735,0.597762107849121,1.0,-0.564063310623169,226.151184082031,152.178558349609,-0.0830238461494446,-213.401916503906,0.402237892150879
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,17.5179271697998,0.413520872592926,-20.6765651702881,153.012802124023,40.101203918457,216.373611450195,-23.4598770141602,38.1944923400879,-7.64741039276123,0.0473638214170933,92.9734725952148,19.7967224121094,12.0252771377563,96.6943435668945,0.455906242132187,0.251375555992126,56.567813873291,0.422991335391998,276.885345458984,19.0891666412354,0.0,0.748624444007874,0.293146997690201,1.0,-0.171495914459229,108.423004150391,261.435821533203,-0.0559039413928986,-63.4292793273926,0.706852972507477
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,14.7940998077393,0.65975147485733,-6.67410182952881,340.042236328125,11.1102228164673,281.264495849609,-7.88849449157715,21.4682025909424,-2.64384746551514,0.0373460799455643,18.6433887481689,27.8490676879883,20.110933303833,145.812957763672,0.464744687080383,0.0470631867647171,103.530296325684,0.166492521762848,377.491912841797,3.81206607818604,1.0,0.952936828136444,0.070800393819809,1.0,-0.0502697862684727,28.0465354919434,368.088775634766,-0.016848037019372,-19.9136371612549,0.929199576377869
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.6111326217651,0.252191007137299,-7.1384596824646,98.4841842651367,42.7784843444824,135.781204223633,-16.7944450378418,17.7495937347412,-2.46890258789062,0.0306804925203323,0.0,17.6543445587158,8.74565601348877,76.8401565551758,0.157267838716507,0.0,30.1667461395264,0.157976180315018,345.859283447266,4.15876054763794,0.0,1.0,0.357623904943466,0.0,-0.140399903059006,123.687545776367,222.171737670898,-0.020639780908823,-48.5586090087891,0.642376065254211
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.157901763916,0.68170827627182,-31.1765232086182,113.39518737793,61.5270767211914,440.543853759766,-65.7832336425781,51.3344268798828,-12.8459987640381,0.0489221028983593,131.922515869141,22.7851371765137,11.158863067627,108.250518798828,0.337012231349945,0.320168614387512,115.738792419434,0.204937219619751,280.118255615234,4.88272047042847,2.0,0.679831385612488,0.362398087978363,2.0,-0.3874671459198,149.322784423828,262.717987060547,-0.075663685798645,-159.652252197266,0.637601912021637
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,11.1284551620483,0.172679126262665,-31.6514072418213,-80.9271621704102,68.9660720825195,151.965194702148,-31.460865020752,42.7798614501953,-10.5439186096191,0.0334061048924923,0.0,12.0603790283203,4.53962087631226,42.0071029663086,0.371445685625076,0.0,19.1627521514893,0.390548408031464,333.126373291016,9.11340808868408,0.0,1.0,0.621466159820557,0.0,-0.283499717712402,207.026763916016,126.099601745605,-0.095013216137886,-94.4412307739258,0.378533840179443
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,14.0216512680054,0.541891634464264,-7.65507316589355,201.721008300781,32.3802642822266,263.884368896484,-22.8100452423096,21.6767253875732,-2.86759114265442,0.0374309867620468,10.3967084884644,25.6083087921143,14.8716907501221,107.944976806641,0.443287938833237,0.0277541521936655,76.0410690307617,0.173523664474487,364.203399658203,1.86176896095276,1.0,0.972245872020721,0.230751529335976,1.0,-0.162551268935204,86.4395446777344,288.160552978516,-0.0204353202134371,-60.8917236328125,0.769248485565186
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,13.7057456970215,0.687759220600128,-5.45948314666748,386.715545654297,32.6914596557617,403.391937255859,-25.6597709655762,19.1652297973633,-2.80582284927368,0.0266682170331478,4.92684364318848,33.0714454650879,25.9665546417236,231.438354492188,0.484924793243408,0.0095865000039339,181.657699584961,0.0717489868402481,509.008758544922,1.50946009159088,1.0,0.99041348695755,0.123770423233509,0.0,-0.0971483364701271,63.6100273132324,450.325592041016,-0.0106228934600949,-49.9279899597168,0.876229584217072
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,19.9257164001465,0.385806441307068,-19.4944648742676,125.371925354004,36.9000473022461,192.73518371582,-20.8264198303223,39.4201812744141,-6.65709257125854,0.0583499744534492,79.3183517456055,11.8427581787109,6.559241771698,79.7128372192383,0.678773164749146,0.232273891568184,44.9900016784668,0.373988658189774,262.167938232422,15.3388748168945,1.0,0.767726123332977,0.316431969404221,1.0,-0.178594499826431,108.057182312012,233.429107666016,-0.0570871122181416,-60.9875755310059,0.683568000793457
-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%29,19.7376098632812,0.739582300186157,-22.182258605957,96.791259765625,89.0815811157227,581.161193847656,-109.392990112305,41.9198684692383,-10.497859954834,0.041706096380949,75.416877746582,31.1587238311768,15.2612771987915,134.88850402832,0.264996498823166,0.159357875585556,165.644317626953,0.230691328644753,397.837921142578,0.914121329784393,2.0,0.840642154216766,0.397738754749298,1.0,-0.488426804542542,188.23176574707,285.023010253906,-0.0468717068433762,-231.150314331055,0.602261245250702
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,11.9692983627319,0.592369139194489,-16.1573333740234,320.961029052734,56.3085403442383,393.583221435547,-41.6218414306641,28.1266307830811,-8.60318374633789,0.022479111328721,46.8477325439453,34.8314476013184,25.0085544586182,227.208465576172,0.405153214931488,0.0879830494523048,167.946716308594,0.175294801592827,485.615417480469,0.722174823284149,1.0,0.912016928195953,0.19860728085041,0.0,-0.146805450320244,105.751052856445,426.712097167969,-0.0303445085883141,-78.1684875488281,0.801392734050751
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,9.27934169769287,0.186450764536858,-13.8474321365356,-11.0503234863281,48.354736328125,118.198745727539,-18.7082443237305,23.1267738342285,-4.23046541213989,0.0303737428039312,0.0,16.0739650726318,5.88603496551514,44.9788055419922,0.337058454751968,0.0,17.4021091461182,0.187653392553329,305.505401611328,0.885216891765594,0.0,1.0,0.518085300922394,0.0,-0.200445026159286,158.277862548828,147.2275390625,-0.0453263111412525,-61.2370338439941,0.481914669275284
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,20.6259307861328,0.33137458562851,-26.4995975494385,40.674976348877,66.9962005615234,232.05876159668,-40.178279876709,47.1255264282227,-10.2540655136108,0.0533036254346371,71.5593719482422,11.8427581787109,6.559241771698,82.7354507446289,0.633866548538208,0.184930995106697,49.6172637939453,0.352618426084518,315.392364501953,12.7306480407715,1.0,0.815069019794464,0.447441786527634,1.0,-0.268335253000259,173.138381958008,213.813354492188,-0.0684829503297806,-103.832786560059,0.552558183670044
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,18.7320823669434,0.339042395353317,-23.4818153381348,32.8474273681641,56.5095405578613,218.991943359375,-35.056266784668,42.2138977050781,-8.28926277160645,0.0530642233788967,73.0878295898438,16.8759651184082,5.88603496551514,68.1049346923828,0.580948829650879,0.207043126225471,42.2495918273926,0.351063817739487,279.919921875,13.5210418701172,0.0,0.79295688867569,0.453474909067154,1.0,-0.28131777048111,160.080169677734,192.927597045898,-0.0665192604064941,-99.307357788086,0.546525061130524
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,15.7017068862915,0.744877874851227,-31.4620418548584,107.633415222168,75.5111618041992,535.459655761719,-90.6286468505859,47.1637496948242,-14.0365152359009,0.0351944714784622,68.1214447021484,30.3907222747803,18.1052761077881,123.530868530273,0.290784299373627,0.152690306305885,148.262008666992,0.151613429188728,378.019836425781,0.114432901144028,1.0,0.847309708595276,0.379372954368591,0.0,-0.455324172973633,169.253921508789,276.887359619141,-0.070520356297493,-203.138900756836,0.620627045631409
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,17.156042098999,0.335274010896683,-36.3076095581055,-110.400337219238,104.913528442383,374.024810791016,-96.6074295043945,53.4636497497559,-14.7475204467773,0.0422372594475746,73.1521759033203,19.4371719360352,6.88482809066772,60.0708236694336,0.38882240653038,0.180096745491028,55.3149642944336,0.236620470881462,333.030487060547,10.0921726226807,0.0,0.819903254508972,0.635899841785431,1.0,-0.585555136203766,258.29150390625,147.891159057617,-0.0893873870372772,-237.842330932617,0.364100128412247
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,12.5618305206299,0.268075704574585,-30.2037296295166,-107.703773498535,89.5499877929688,281.067047119141,-67.5216445922852,42.7655601501465,-11.2588233947754,0.0336992666125298,21.529727935791,20.8671722412109,4.97282791137695,49.4020385742188,0.398700773715973,0.0577571913599968,37.2496643066406,0.164421781897545,351.232971191406,3.85194993019104,1.0,0.942242801189423,0.644466936588287,1.0,-0.485934942960739,240.23323059082,132.52946472168,-0.0810266956686974,-181.138427734375,0.355533063411713
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,12.1199350357056,0.559076368808746,-12.860164642334,201.551605224609,24.8934917449951,244.092514038086,-17.5815296173096,24.9800987243652,-4.4445743560791,0.0350684560835361,35.8621864318848,20.8899307250977,13.8700704574585,94.5513153076172,0.497509658336639,0.103765539824963,66.7787704467773,0.243415161967278,309.745697021484,1.79128837585449,1.0,0.896234452724457,0.208409994840622,0.0,-0.147193759679794,72.0281372070312,273.579742431641,-0.0372102782130241,-50.8713226318359,0.791589975357056
-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%2C1-3H3,20.4174766540527,1.10125982761383,-21.063570022583,384.804779052734,78.8554916381836,868.378845214844,-108.060829162598,41.4810447692871,-13.3476524353027,0.0322202667593956,71.8582229614258,43.3334808349609,35.0505180358887,322.7001953125,0.225085705518723,0.113397523760796,442.217132568359,0.217419430613518,561.825988769531,0.143727257847786,3.0,0.886602461338043,0.196374982595444,0.0,-0.269105464220047,124.439727783203,509.244506835938,-0.0332398526370525,-170.527877807617,0.803624987602234
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,18.6849174499512,0.799159944057465,-19.2718143463135,162.366775512695,29.2072620391846,362.277252197266,-31.4778938293457,37.9567337036133,-6.47811841964722,0.055585939437151,75.2215118408203,21.2015151977539,13.7784843444824,83.7859878540039,0.257808536291122,0.223777174949646,90.2996826171875,0.175761759281158,260.923187255859,4.62696981430054,4.0,0.776222825050354,0.258486777544022,4.0,-0.278582066297531,86.8889617919922,249.255722045898,-0.0573319047689438,-93.6438827514648,0.741513192653656
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,16.4744892120361,0.477757960557938,-23.1514415740967,101.592102050781,39.4339904785156,246.686477661133,-28.9357433319092,39.6259307861328,-7.78322315216064,0.0490038879215717,46.3581275939941,20.0511379241943,11.7888631820679,73.5879745483398,0.399423480033875,0.137893706560135,53.997142791748,0.256222575902939,289.829254150391,10.3387384414673,2.0,0.862106263637543,0.34890553355217,2.0,-0.256018757820129,117.297645568848,218.889755249023,-0.0688646957278252,-86.0702819824219,0.651094436645508
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,20.2873992919922,0.736279606819153,-13.3177843093872,372.274200439453,19.1411933898926,369.907104492188,-15.5208129882812,33.6051826477051,-6.07546043395996,0.0444712303578854,76.4094467163086,29.9778594970703,21.8641395568848,188.969528198242,0.488007932901382,0.167494222521782,153.227676391602,0.258643597364426,379.782104492188,11.4320096969604,1.0,0.832505762577057,0.0919760093092918,1.0,-0.0745795890688896,41.9586791992188,414.232879638672,-0.0291934031993151,-34.0225791931152,0.90802401304245
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,9.73309993743896,0.557366073131561,-13.4498109817505,206.319915771484,22.9302711486816,236.699279785156,-15.9230718612671,23.1829109191895,-4.5845365524292,0.0285543240606785,43.4017906188965,24.2238941192627,19.3361053466797,93.2570037841797,0.444196999073029,0.127329304814339,64.7588424682617,0.192425072193146,297.460754394531,0.290472418069839,2.0,0.872670710086823,0.197356149554253,0.0,-0.137046605348587,67.2713165283203,273.591217041016,-0.0394581668078899,-46.714054107666,0.802643835544586
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,10.3176202774048,0.609448254108429,-1.2424601316452,337.908294677734,7.88475847244263,244.661636352539,-5.08372402191162,11.5600805282593,-0.47147074341774,0.0271898787468672,1.06028747558594,32.7026519775391,24.9373474121094,136.109298706055,0.465961277484894,0.00279416074045002,87.7569198608398,0.0720965266227722,378.405181884766,0.363642394542694,1.0,0.99720585346222,0.0547575280070305,0.0,-0.0353050976991653,20.7785911560059,358.686889648438,-0.00327423773705959,-13.397066116333,0.94524246454239
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,14.1343145370483,0.363502353429794,-14.997802734375,109.826072692871,57.5844535827637,227.251419067383,-32.8226585388184,29.132116317749,-5.97951173782349,0.035451665520668,32.0671997070312,20.216344833374,10.6616563796997,101.371284484863,0.604933142662048,0.0804309025406837,57.7807884216309,0.138233885169029,366.625335693359,0.965093851089478,0.0,0.919569075107574,0.362267196178436,0.0,-0.206489279866219,144.433227539062,254.259307861328,-0.0376174636185169,-82.3257369995117,0.637732803821564
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,10.3245220184326,0.564520835876465,-13.1606559753418,220.926132202148,18.1640930175781,223.893737792969,-12.2954387664795,23.4851779937744,-4.35300493240356,0.0312146414071321,53.8471527099609,17.0719299316406,13.8060703277588,91.2373886108398,0.46658119559288,0.162798777222633,61.7594146728516,0.381613403558731,276.911804199219,2.73627972602844,2.0,0.837201237678528,0.166031509637833,0.0,-0.112388238310814,54.9164047241211,275.842529296875,-0.0397892668843269,-37.173412322998,0.83396852016449
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,7.8738808631897,0.314905107021332,-7.62222146987915,202.303375244141,32.0536575317383,152.754241943359,-13.0986814498901,15.4961023330688,-2.84921264648438,0.0210642274469137,0.0,25.6951026916504,17.5848979949951,107.675361633301,0.229195594787598,0.0,44.0013809204102,0.0946466848254204,373.803436279297,1.86555671691895,0.0,1.0,0.229398727416992,0.0,-0.0937434583902359,85.7500305175781,288.053405761719,-0.0203909873962402,-35.0416297912598,0.770601272583008
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.5848054885864,0.220168143510818,-37.878231048584,-155.870086669922,97.1628112792969,281.464019775391,-73.9680480957031,51.4630355834961,-14.00452709198,0.0367430001497269,63.4845848083496,19.9023780822754,4.53962087631226,39.5337448120117,0.46854367852211,0.171707585453987,30.096227645874,0.286295801401138,306.240386962891,9.5001745223999,0.0,0.828292429447174,0.710791945457458,1.0,-0.541111290454865,262.797515869141,106.927444458008,-0.102449744939804,-200.062347412109,0.289208054542542
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,9.9774866104126,0.581934869289398,-1.984255194664,324.192535400391,11.1846303939819,241.094360351562,-7.04702234268188,11.9617414474487,-0.759277522563934,0.0260746274143457,2.12057495117188,30.9426536560059,24.9373474121094,135.237274169922,0.480688333511353,0.00554179726168513,85.2080154418945,0.0680053532123566,380.530578613281,1.10725152492523,1.0,0.994458198547363,0.0763863176107407,0.0,-0.0481281988322735,29.2293128967285,353.421844482422,-0.00518554588779807,-18.4163112640381,0.923613667488098
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,14.5428676605225,1.10532879829407,-23.8190937042236,177.311630249023,38.042064666748,569.579223632812,-57.264087677002,38.3619613647461,-9.01282787322998,0.038433875888586,93.0332870483398,29.4191017150879,23.8208980560303,105.134429931641,0.190361648797989,0.245868280529976,158.257110595703,0.189274147152901,285.353424072266,0.642861008644104,6.0,0.754131734371185,0.265700489282608,1.0,-0.399954557418823,100.537536621094,277.849151611328,-0.062949076294899,-151.337478637695,0.73429948091507
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,18.3215160369873,15.7584838867188,,,,,,,,0.0,,,0.0,,,,,,
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,14.0696058273315,0.508086919784546,-5.36095952987671,196.392349243164,31.479248046875,243.507598876953,-20.8502807617188,19.4305648803711,-1.97091329097748,0.038269866257906,3.85826849937439,25.6083087921143,16.1916904449463,103.681297302246,0.459243059158325,0.0104946382343769,68.6733093261719,0.0937117338180542,363.783599853516,1.87200522422791,1.0,0.989505350589752,0.232902646064758,0.0,-0.154263064265251,85.6247634887695,282.017120361328,-0.014582016505301,-56.7135620117188,0.767097353935242
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,10.7572765350342,0.610858142375946,-10.3700103759766,206.918884277344,21.3381519317627,252.482223510742,-16.1060962677002,21.1272869110107,-3.46877789497375,0.0321591831743717,27.0904369354248,21.1303081512451,16.787691116333,90.5527038574219,0.474806219339371,0.0809876322746277,68.3494415283203,0.165455833077431,307.410461425781,2.77810835838318,2.0,0.919012367725372,0.190705046057701,1.0,-0.143944710493088,63.7910118103027,270.709899902344,-0.0310014430433512,-48.1496353149414,0.809294939041138
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,19.4154148101807,0.600741863250732,-19.4869899749756,207.392333984375,56.838005065918,377.075317382812,-46.9550476074219,38.9024047851562,-8.89466094970703,0.0425365269184113,64.6775360107422,31.3215160369873,15.7584838867188,151.500366210938,0.319557011127472,0.1416996717453,125.157585144043,0.101044669747353,391.763458251953,3.65250468254089,2.0,0.8583003282547,0.272815823554993,0.0,-0.225378781557083,124.524322509766,331.916656494141,-0.0426933392882347,-102.872116088867,0.727184176445007
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,14.3243703842163,0.5786052942276,-20.1997814178467,150.109588623047,60.8883399963379,371.001098632812,-52.2908325195312,34.5241508483887,-8.72630596160889,0.0331582613289356,46.442024230957,20.5919303894043,13.8060703277588,125.735687255859,0.358534932136536,0.107504680752754,107.981658935547,0.336031466722488,385.558013916016,0.380438506603241,2.0,0.892495334148407,0.326262056827545,0.0,-0.280193448066711,140.945220947266,291.054809570312,-0.0467587485909462,-121.043586730957,0.673737943172455
-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%2Fs1,17.7606868743896,0.953258216381073,-25.6138153076172,221.785278320312,98.699104309082,780.240234375,-135.384338378906,43.3745002746582,-14.5695915222168,0.031223863363266,84.3941802978516,51.473445892334,25.0085544586182,224.8544921875,0.239072218537331,0.148367702960968,308.430114746094,0.208795085549355,484.423553466797,0.1575917750597,2.0,0.851632297039032,0.305047154426575,1.0,-0.418429404497147,173.516220092773,395.301513671875,-0.045029915869236,-238.010055541992,0.694952845573425
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,11.9487924575806,0.570682287216187,-6.30169010162354,233.52668762207,7.64778280258179,180.474075317383,-4.8116774559021,18.2504825592041,-1.80763566493988,0.0416552908718586,20.0571060180664,19.0015163421631,15.7584838867188,74.6347579956055,0.498373985290527,0.0699220895767212,46.9571876525879,0.193950444459915,266.792236328125,2.9733726978302,2.0,0.930077910423279,0.0929453894495964,1.0,-0.0584774985909462,26.6613216400146,260.188018798828,-0.0219686403870583,-16.7742328643799,0.907054603099823
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,13.6810655593872,0.387435138225555,-16.5357513427734,93.9592590332031,18.0505771636963,135.577743530273,-10.0832748413086,30.216817855835,-4.01330232620239,0.0563692189753056,60.0625228881836,10.0827579498291,6.559241771698,40.8549156188965,0.701161861419678,0.247471764683723,22.8220596313477,0.376232892274857,182.642013549805,10.1041736602783,1.0,0.752528250217438,0.306432843208313,1.0,-0.17117714881897,74.3726425170898,168.331893920898,-0.0681312009692192,-41.5454711914062,0.693567156791687
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,19.7442989349365,0.37604233622551,-23.4289150238037,64.8515701293945,40.6024055480957,199.548980712891,-25.3804054260254,43.1732139587402,-7.4791955947876,0.0618498995900154,86.1483612060547,15.4271717071533,6.35282802581787,61.3049240112305,0.407264024019241,0.269863605499268,38.3214683532715,0.2759148478508,233.080917358398,17.4931335449219,2.0,0.730136394500732,0.39842477440834,0.0,-0.249053776264191,127.188850402832,192.040420532227,-0.0733921304345131,-79.505256652832,0.601575195789337
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,17.209056854248,0.374333441257477,-17.8463954925537,86.6900634765625,35.0431632995605,182.514739990234,-20.5254364013672,35.0554504394531,-5.56108283996582,0.0552265867590904,47.3603515625,17.1227588653564,7.51724195480347,62.0564994812012,0.507710754871368,0.151986867189407,36.3476486206055,0.255588263273239,264.247833251953,11.5343952178955,1.0,0.848013162612915,0.360898941755295,0.0,-0.211385250091553,112.459060668945,199.149124145508,-0.0572719089686871,-65.8693771362305,0.639101088047028
-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%29,13.889476776123,1.00449132919312,-22.9769916534424,161.255508422852,52.771411895752,601.083984375,-76.3681640625,36.8664703369141,-9.5436544418335,0.0334398560225964,66.1938323974609,34.0294799804688,23.4725189208984,119.750015258789,0.251945078372955,0.159366115927696,173.296264648438,0.157146871089935,349.163146972656,0.0296523440629244,4.0,0.840633869171143,0.305883228778839,2.0,-0.442659020423889,127.050735473633,288.306243896484,-0.0553186610341072,-183.861511230469,0.694116771221161
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,6.91016578674316,0.357440501451492,-12.1163110733032,166.002090454102,24.3471279144287,149.843246459961,-11.4450521469116,19.0264778137207,-3.862224817276,0.0216781068593264,37.4781875610352,19.3635158538818,14.0764837265015,77.2623519897461,0.637060701847076,0.117574043571949,36.3193435668945,0.276179373264313,281.284240722656,0.677466571331024,1.0,0.882425963878632,0.239614725112915,0.0,-0.112637646496296,76.3801651000977,242.382247924805,-0.0380104780197144,-35.9046478271484,0.760385274887085
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,13.2427196502686,0.493908405303955,-6.82395601272583,175.75260925293,27.3442783355713,219.398895263672,-17.7653045654297,20.0666751861572,-2.30443525314331,0.039214700460434,18.6728420257568,21.1879291534424,14.2320699691772,86.695556640625,0.40827602148056,0.0552945248782635,56.3252334594727,0.166304036974907,319.024993896484,0.439323157072067,2.0,0.944705486297607,0.239778310060501,0.0,-0.15578156709671,80.9726181030273,256.725219726562,-0.0202072821557522,-52.6070976257324,0.760221660137177
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,20.8396453857422,0.598709523677826,-30.4218311309814,43.4466972351074,125.531173706055,578.520324707031,-138.789505004883,51.2614784240723,-15.9183826446533,0.0398269221186638,52.6761245727539,33.6299285888672,11.6500701904297,148.264892578125,0.273009747266769,0.100670032203197,163.924301147461,0.175796866416931,470.579132080078,0.0995143428444862,2.0,0.899329960346222,0.45848423242569,1.0,-0.506908357143402,239.904281616211,283.350982666016,-0.0581395626068115,-265.242462158203,0.54151576757431
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,10.7024087905884,0.364205211400986,-16.7517204284668,81.3406829833984,39.7515678405762,189.730010986328,-23.167049407959,27.4541301727295,-5.45354604721069,0.0328747145831585,42.9176483154297,20.216344833374,9.70365619659424,66.2321395874023,0.50446617603302,0.131830647587776,38.5998191833496,0.273667603731155,282.633728027344,1.43728160858154,1.0,0.868169367313385,0.375072449445724,0.0,-0.218590676784515,122.105354309082,203.446044921875,-0.0514564551413059,-71.1624984741211,0.624927580356598
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,9.35174465179443,0.415903568267822,-7.79820966720581,269.855621337891,30.2783679962158,209.58317565918,-15.2700548171997,17.1499538421631,-3.24073266983032,0.0225032027810812,0.0,28.9822731018066,21.9577255249023,142.423324584961,0.320008009672165,0.0,71.8272476196289,0.0750084295868874,415.573944091797,1.1300106048584,0.0,1.0,0.175321787595749,0.0,-0.0884186699986458,72.8591613769531,342.714782714844,-0.018764914944768,-36.7444953918457,0.824678242206573
-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%2Fs1,12.2419281005859,0.34482941031456,-20.0400714874268,-42.8395500183105,199.734069824219,453.138793945312,-148.135040283203,32.2819976806641,-12.2440423965454,0.0200366098433733,40.9788780212402,30.4042739868164,19.6777267456055,173.560043334961,0.528392553329468,0.0670709535479546,128.722778320312,0.283343851566315,569.999145507812,6.82601118087769,1.0,0.932929039001465,0.535058200359344,1.0,-0.39683198928833,326.908782958984,284.069213867188,-0.0327999889850616,-242.455612182617,0.464941829442978
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,8.53102588653564,0.401781767606735,-16.1162166595459,176.463287353516,25.2979946136475,172.678771972656,-13.2435617446899,24.6472415924072,-5.31597995758057,0.0258631259202957,47.7305755615234,19.3635158538818,14.0764837265015,83.5049133300781,0.577921748161316,0.14470262825489,43.7150268554688,0.233971536159515,282.122283935547,0.919761180877686,1.0,0.855297386646271,0.23251211643219,0.0,-0.121720656752586,76.6947860717773,253.158081054688,-0.0488588027656078,-40.1499061584473,0.76748788356781
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,12.2138109207153,0.590741813182831,-5.4318470954895,338.318298339844,26.9490776062012,309.684265136719,-18.285551071167,17.645658493042,-2.47914862632751,0.0267606191337109,5.26858997344971,26.8842735290527,21.5937252044678,181.360885620117,0.560956358909607,0.0115435495972633,123.057411193848,0.082998275756836,451.141265869141,1.7020571231842,1.0,0.988456428050995,0.129370093345642,0.0,-0.0877804905176163,59.045783996582,397.364074707031,-0.0119012482464314,-40.0638809204102,0.870629906654358
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,23.1891784667969,0.793220520019531,-23.7697792053223,131.245452880859,43.7401580810547,431.199066162109,-51.1704788208008,46.9589576721191,-8.76120471954346,0.0629139095544815,106.419624328613,22.7851371765137,11.7548627853394,92.1153793334961,0.297381103038788,0.28872412443161,107.763397216797,0.187592387199402,262.166229248047,7.20012474060059,2.0,0.71127587556839,0.321960806846619,2.0,-0.376653611660004,118.670204162598,249.915664672852,-0.0644891262054443,-138.829193115234,0.678039193153381
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,16.6504402160645,0.747241616249084,-18.0329895019531,216.798156738281,54.0536270141602,460.017547607422,-54.6973533630371,34.6834297180176,-8.19786262512207,0.0366262793540955,50.0277214050293,32.5974807739258,20.5645198822021,152.610855102539,0.389753848314285,0.110046893358231,154.428314208984,0.207315981388092,404.575927734375,3.23330926895142,2.0,0.889953136444092,0.261552572250366,1.0,-0.264667391777039,118.902755737305,335.700897216797,-0.0396674983203411,-120.318771362305,0.738447427749634
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,15.0397415161133,0.128993690013885,-25.6487579345703,-104.365341186523,98.4021835327148,138.386734008789,-34.5183258056641,40.6884994506836,-10.1184921264648,0.0381233394145966,46.0722732543945,12.0603790283203,4.53962087631226,57.2298240661621,0.332887500524521,0.11678583920002,20.0755481719971,0.755373358726501,348.429962158203,34.8017692565918,0.0,0.883214175701141,0.632274746894836,0.0,-0.221794530749321,249.433792114258,145.068435668945,-0.0650154948234558,-87.4984359741211,0.367725282907486
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,23.6899108886719,0.631299018859863,-22.1442489624023,101.055137634277,77.3627014160156,460.451232910156,-79.6709289550781,45.8341598510742,-9.90093803405762,0.0529844015836716,86.4535675048828,29.3919296264648,12.8480701446533,122.545570373535,0.349955379962921,0.193360403180122,126.201889038086,0.211476296186447,360.657440185547,8.20104026794434,0.0,0.806639611721039,0.386990994215012,1.0,-0.398537456989288,173.027938842773,274.083068847656,-0.0495274066925049,-178.190490722656,0.613008975982666
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,11.1000022888184,0.369551956653595,-15.278130531311,221.312744140625,18.724536895752,148.21501159668,-8.31967449188232,26.3781318664551,-5.09644317626953,0.0332756154239178,50.0943222045898,18.0299301147461,11.8900699615479,92.5495223999023,0.673323392868042,0.150172889232635,41.1215476989746,0.298523545265198,283.483337402344,9.5947027206421,1.0,0.849827110767365,0.16827404499054,0.0,-0.0747674182057381,56.1324653625488,277.445220947266,-0.0458008199930191,-24.9407405853271,0.83172595500946
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,9.16890335083008,0.29722335934639,-13.7852506637573,198.407028198242,50.7427101135254,176.439147949219,-20.6833553314209,22.9541530609131,-5.96708536148071,0.0211821384727955,0.0,22.2783088684082,15.501690864563,136.625198364258,0.351452738046646,0.0,55.6901206970215,0.111906878650188,432.860168457031,2.71079230308533,0.0,1.0,0.270818561315536,0.0,-0.110388994216919,117.226570129395,315.633575439453,-0.0318468920886517,-47.7829971313477,0.729181408882141
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,7.94746160507202,0.401020556688309,-15.6423473358154,197.997634887695,31.2346954345703,191.781463623047,-16.2853412628174,23.5898094177246,-5.75372314453125,0.0216063484549522,45.7940139770508,22.4571018218994,16.2628974914551,104.064147949219,0.574389457702637,0.124497801065445,54.2576179504395,0.248535916209221,322.035888671875,0.937934339046478,1.0,0.875502228736877,0.230857074260712,0.0,-0.120365716516972,84.9161376953125,282.913757324219,-0.0425260365009308,-44.2741088867188,0.769142925739288
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,10.6161737442017,0.590302586555481,-14.9592180252075,232.077392578125,38.1511993408203,314.897399902344,-28.9033851623535,25.5753917694092,-6.21781015396118,0.0255410913378,47.1295928955078,30.4110660552979,23.7089328765869,134.614349365234,0.400769293308258,0.113387480378151,101.983947753906,0.171093374490738,368.521148681641,0.608014106750488,2.0,0.88661253452301,0.22082644701004,0.0,-0.167298316955566,91.7866744995117,323.864074707031,-0.035989873111248,-69.5376739501953,0.77917355298996
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,19.9774055480957,0.783430874347687,-11.035472869873,363.189117431641,62.9594459533691,559.122802734375,-60.671085357666,31.0128784179688,-6.40290832519531,0.0344312489032745,21.1468448638916,41.0762405395508,24.4837608337402,273.685943603516,0.313850402832031,0.036446787416935,263.738403320312,0.128780692815781,559.064697265625,2.96284818649292,1.0,0.963553190231323,0.187020063400269,1.0,-0.180222526192665,108.511199951172,471.700317382812,-0.0190197397023439,-104.567184448242,0.812979936599731
-InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,,,,,,,,,,118.308479309082,70.4315185546875,,,,,,,,12.0,,,2.0,,,,,,
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,20.2956237792969,1.05390906333923,-27.8640556335449,237.349014282227,40.2864990234375,577.268005371094,-54.5485572814941,48.1596794128418,-11.8794975280762,0.0476045720279217,86.034652709961,28.8095169067383,19.82448387146,141.477325439453,0.257154077291489,0.201799303293228,191.562545776367,0.112550802528858,340.303039550781,0.807022154331207,1.0,0.798200666904449,0.221642002463341,0.0,-0.300106793642044,94.4943389892578,331.843353271484,-0.0653567761182785,-127.946830749512,0.778357982635498
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,17.5485877990723,0.733868002891541,-17.4894142150879,302.901916503906,34.4126739501953,400.148864746094,-30.3058128356934,35.0380020141602,-7.94674587249756,0.0386214070022106,62.1096878051758,30.4042739868164,19.6777267456055,172.043609619141,0.435015439987183,0.136692687869072,151.511672973633,0.239683777093887,392.264923095703,5.86964178085327,1.0,0.863307297229767,0.166682615876198,1.0,-0.146790459752083,75.7363433837891,378.638275146484,-0.038491178303957,-66.6978530883789,0.833317399024963
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,15.4027986526489,0.943514108657837,-25.7805461883545,158.719711303711,93.0246963500977,748.102111816406,-134.364532470703,41.1833457946777,-13.3526248931885,0.0297389160841703,78.9400634765625,33.6631011962891,21.0528984069824,175.231048583984,0.216043516993523,0.152413338422775,253.103088378906,0.203545659780502,438.994049072266,0.115222260355949,4.0,0.847586691379547,0.346776157617569,0.0,-0.500882208347321,179.607192993164,338.326904296875,-0.0497757270932198,-259.423980712891,0.653223872184753
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,9.6272144317627,0.288367927074432,-11.5961847305298,75.3545379638672,34.0327606201172,138.993072509766,-15.7008647918701,21.2233982086182,-3.49366974830627,0.0319546386599541,39.0257148742676,17.5445518493652,8.85544872283936,56.7353858947754,0.446474432945251,0.129534110426903,26.1746234893799,0.272993803024292,262.251800537109,1.90593361854553,0.0,0.870465874671936,0.374941647052765,0.0,-0.172977700829506,112.961494445801,188.316024780273,-0.038490042090416,-52.1142921447754,0.625058352947235
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,12.979866027832,0.280200242996216,-24.7714519500732,-48.1838493347168,66.7281951904297,223.097473144531,-43.5265731811523,37.7513160705566,-8.47229290008545,0.0379507765173912,23.4146823883057,19.3539657592773,5.64603519439697,50.2484283447266,0.463573008775711,0.0684602931141853,32.7768783569336,0.190252125263214,318.603759765625,5.94698715209961,1.0,0.931539714336395,0.570440411567688,1.0,-0.372096329927444,195.101150512695,146.917297363281,-0.0724272355437279,-127.263816833496,0.429559588432312
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,8.34160423278809,0.305710166692734,-32.6950225830078,-83.0974349975586,90.7022552490234,300.974151611328,-70.6516571044922,41.0366249084473,-12.6330013275146,0.0215886104851961,43.6011428833008,23.7667579650879,9.19324207305908,58.594310760498,0.377435147762299,0.112842567265034,45.6414794921875,0.204858437180519,342.787994384766,1.19186651706696,1.0,0.887157440185547,0.607530772686005,0.0,-0.473230272531509,234.743286132812,151.645858764648,-0.0846168249845505,-182.851043701172,0.392469257116318
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,14.1096239089966,0.359471380710602,-30.4655723571777,-71.5015258789062,93.1558227539062,348.368072509766,-81.6691665649414,44.5751953125,-12.1059694290161,0.0355079174041748,23.2674198150635,20.4019641876221,7.31803512573242,64.7435760498047,0.342803776264191,0.0585541911423206,56.7603187561035,0.166753813624382,374.098175048828,2.44903326034546,1.0,0.941445827484131,0.589969456195831,1.0,-0.517222762107849,234.433547973633,162.932022094727,-0.0766688734292984,-205.52653503418,0.410030543804169
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,15.285008430481,0.369633287191391,-32.9543800354004,-46.2978210449219,43.0010299682617,241.636993408203,-38.3383903503418,48.239387512207,-8.93144035339355,0.0563971698284149,73.2193069458008,7.99337911605835,6.88862085342407,30.4531898498535,0.433564394712448,0.270157635211945,27.1511249542236,0.461804836988449,197.805084228516,0.0,1.0,0.729842364788055,0.585412621498108,1.0,-0.521935880184174,158.661102294922,112.36328125,-0.121591933071613,-141.45735168457,0.41458734869957
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,15.584361076355,0.784480810165405,-24.2047328948975,154.492156982422,34.7658348083496,383.840698242188,-37.9088859558105,39.7890930175781,-8.52045822143555,0.0442717149853706,91.240005493164,19.6339302062988,13.8060703277588,89.1495819091797,0.358029544353485,0.259192615747452,97.2092666625977,0.261761009693146,260.776214599609,1.56408584117889,3.0,0.740807354450226,0.280561029911041,1.0,-0.305925518274307,98.7620239257812,253.254196166992,-0.0687602758407593,-107.690742492676,0.719438970088959
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,14.663104057312,0.671627163887024,-8.58870029449463,341.798492431641,24.2202339172363,343.042877197266,-18.4819316864014,23.2518043518066,-3.8610622882843,0.0326171927154064,23.5913982391357,30.9426536560059,22.2973461151123,177.876235961914,0.432430922985077,0.0524776428937912,135.733474731445,0.154916271567345,425.959991455078,2.67996501922607,1.0,0.947522342205048,0.119844913482666,1.0,-0.0914510414004326,53.8764495849609,395.674957275391,-0.0191050451248884,-41.1119422912598,0.880155086517334
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,24.7428035736084,0.471981883049011,-58.1225509643555,-114.34162902832,110.103492736816,541.180419921875,-143.386489868164,82.8653564453125,-24.1534729003906,0.0595407076179981,264.951385498047,16.5737934112549,8.06620693206787,62.5875587463379,0.228176265954971,0.637574970722198,81.5070495605469,0.153453320264816,150.609756469727,4.50256443023682,1.0,0.362425029277802,0.637574970722198,0.0,-0.83030641078949,264.951385498047,150.609756469727,-0.139865219593048,-345.043090820312,0.362425029277802
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,14.3445663452148,0.417542427778244,-17.9698791503906,234.709503173828,31.7909164428711,207.257080078125,-16.6604709625244,32.3144454956055,-7.10673809051514,0.0362712293863297,53.654182434082,19.3635158538818,14.0764837265015,124.613960266113,0.577871263027191,0.135668307542801,65.3056793212891,0.228377759456635,341.826385498047,10.3207817077637,1.0,0.864331662654877,0.203260391950607,0.0,-0.106521427631378,80.3855361938477,315.095031738281,-0.0454380847513676,-42.1271553039551,0.796739637851715
-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%29,18.7281951904297,0.990002751350403,-22.8320083618164,208.878265380859,74.7030487060547,707.028747558594,-104.62353515625,41.5602035522461,-11.5263051986694,0.0370979532599449,81.4330673217773,34.6278953552246,21.5501041412354,180.151260375977,0.240300014615059,0.161307588219643,252.30647277832,0.202323764562607,423.397918701172,0.649006605148315,2.0,0.838692426681519,0.293120592832565,1.0,-0.410522907972336,147.976348876953,356.854614257812,-0.0452270358800888,-207.244674682617,0.706879436969757
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,17.159948348999,0.381989717483521,-12.2468528747559,163.741668701172,28.1599578857422,170.486755371094,-14.4208345413208,29.4068012237549,-4.07715082168579,0.0515446625649929,78.6277542114258,14.9431371688843,9.83886337280273,82.671875,0.520833790302277,0.236180275678635,42.3366203308105,0.483215779066086,254.286407470703,22.5125560760498,0.0,0.763819754123688,0.254078239202499,1.0,-0.130114555358887,84.5862426757812,248.327911376953,-0.0367868207395077,-43.3169784545898,0.745921730995178
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,16.5914154052734,0.603642702102661,-15.1244878768921,187.386322021484,38.9730567932129,316.071990966797,-31.7331714630127,31.7159042358398,-5.87107563018799,0.0427411757409573,38.161678314209,22.3519306182861,14.7640695571899,111.713317871094,0.428198307752609,0.0983083620667458,90.9607315063477,0.0925065875053406,350.021759033203,1.04440546035767,0.0,0.901691615581512,0.258636891841888,0.0,-0.210590839385986,100.398559570312,287.784881591797,-0.0389622189104557,-81.7478790283203,0.741363108158112
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,7.51574754714966,0.211199328303337,-16.7125453948975,70.6011276245117,12.855263710022,62.2360191345215,-4.01062202453613,24.22829246521,-3.33390855789185,0.037675678730011,54.8502922058105,6.98917198181152,5.33082818984985,26.9391574859619,0.971684873104095,0.274958938360214,8.40455532073975,0.373753756284714,144.635101318359,5.47738790512085,1.0,0.725041031837463,0.32304185628891,0.0,-0.10078351944685,64.4421310424805,135.043258666992,-0.0837782919406891,-20.1048393249512,0.67695814371109
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,13.3534545898438,0.442565679550171,-8.21020317077637,170.499496459961,32.6674766540527,212.032730102539,-19.5280780792236,21.5636577606201,-2.91214442253113,0.0376473665237427,13.1946887969971,24.2747230529785,12.6852769851685,93.1433486938477,0.481080412864685,0.0371997617185116,55.6795501708984,0.213993474841118,341.503509521484,4.70083618164062,1.0,0.96280026435852,0.2596555352211,1.0,-0.155217781662941,92.0993576049805,262.598846435547,-0.0231470093131065,-55.0554733276367,0.7403444647789
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,18.7173461914062,0.634103715419769,-12.2295961380005,255.720596313477,11.4403057098389,231.613311767578,-8.12991523742676,30.9469413757324,-3.98590779304504,0.0574287176132202,35.1012420654297,13.1831369400024,11.0948629379272,94.7855529785156,0.538345456123352,0.107697933912277,67.3582153320312,0.166586115956306,290.821838378906,5.29198503494263,2.0,0.8923020362854,0.107697933912277,1.0,-0.076534241437912,35.1012420654297,290.821838378906,-0.0375229530036449,-24.9442749023438,0.8923020362854
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,12.1006317138672,0.413469344377518,-5.92555618286133,152.129333496094,30.4957675933838,190.120742797852,-17.3341178894043,18.0261878967285,-1.98196721076965,0.0361776761710644,6.89186906814575,22.5147228240967,14.0052766799927,81.3796615600586,0.493833303451538,0.0206048600375652,46.2570610046387,0.11196544021368,327.585968017578,1.51091206073761,1.0,0.979395151138306,0.272586822509766,0.0,-0.154941245913506,91.1742553710938,243.303588867188,-0.0177158396691084,-51.8244132995605,0.727413177490234
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,,,,16.6963443756104,10.6616563796997,,,,,,,,0.0,,,0.0,,,,,,
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,13.1097011566162,0.337717115879059,-6.07598495483398,134.536407470703,46.7835693359375,189.847061157227,-23.3443965911865,19.1856861114502,-2.31169891357422,0.0344570614397526,0.0,27.7879295349121,10.9320697784424,97.9699478149414,0.122065909206867,0.0,48.8857421875,0.124977208673954,380.464874267578,3.7517683506012,0.0,1.0,0.323194682598114,0.0,-0.161269977688789,122.964225769043,257.500640869141,-0.0159698985517025,-61.3575630187988,0.676805317401886
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,9.5002212524414,0.456810295581818,-8.43269920349121,200.381225585938,11.3980283737183,150.157958984375,-6.08226299285889,17.9329204559326,-2.37290048599243,0.0337614268064499,22.7372760772705,18.5683097839355,13.5516910552979,67.7838516235352,0.617441117763519,0.0808026418089867,36.1710968017578,0.221564680337906,258.655456542969,3.68590116500854,1.0,0.919197380542755,0.143947437405586,1.0,-0.0768138244748116,40.5057640075684,240.886978149414,-0.0299677196890116,-21.6148529052734,0.856052577495575
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,11.2936658859253,0.458259224891663,-14.7378025054932,132.401641845703,30.658239364624,209.563781738281,-19.9208602905273,26.0314674377441,-4.75322198867798,0.0350170508027077,46.5401000976562,21.5499305725098,10.9320697784424,73.3602905273438,0.554238498210907,0.144301876425743,47.6674499511719,0.335192173719406,275.978942871094,4.34527015686035,0.0,0.855698108673096,0.294738233089447,1.0,-0.191512614488602,95.058692932129,227.460342407227,-0.0456959158182144,-61.7664642333984,0.705261766910553
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,8.14564037322998,0.219722047448158,-21.7476921081543,48.2586936950684,42.2827301025391,120.436767578125,-16.1187400817871,29.8933334350586,-6.87075090408325,0.02578304708004,0.0,13.64075756073,7.39924192428589,57.5291023254395,0.449470728635788,0.0,21.9308605194092,0.199925646185875,315.930114746094,3.19399499893188,0.0,1.0,0.42362442612648,0.0,-0.161491274833679,133.835708618164,182.09440612793,-0.0688370391726494,-51.0199546813965,0.576375603675842
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,11.8054351806641,0.31323429942131,-10.7915296554565,145.347290039062,29.2893867492676,140.89990234375,-12.6832580566406,22.5969657897949,-3.5113422870636,0.036282055079937,31.8675308227539,16.3275508880615,8.97244930267334,76.5824127197266,0.60963761806488,0.0979395881295204,33.1626777648926,0.192768275737762,293.511932373047,6.55442762374878,1.0,0.902060389518738,0.276649564504623,0.0,-0.119798272848129,90.0160903930664,235.363372802734,-0.0331659838557243,-38.9798965454102,0.723350405693054
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,29.9278697967529,0.581081986427307,-37.4159240722656,102.068824768066,49.4916114807129,336.764770507812,-45.0749397277832,67.3437957763672,-13.8350143432617,0.0809380412101746,174.466888427734,12.6447582244873,6.559241771698,87.2328567504883,0.420636683702469,0.471834719181061,79.448127746582,0.23176221549511,195.295837402344,9.50555992126465,2.0,0.528165280818939,0.361980646848679,2.0,-0.329677194356918,133.846954345703,235.915771484375,-0.101189009845257,-121.902336120605,0.638019323348999
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,7.11889266967773,0.315080344676971,-15.2460317611694,162.252822875977,25.9482250213623,135.455291748047,-10.8835420608521,22.3649234771729,-4.92368364334106,0.022043427452445,44.9681282043457,16.2699298858643,11.8900699615479,78.347541809082,0.714009404182434,0.139242380857468,32.8615455627441,0.308901399374008,277.980407714844,1.27260375022888,1.0,0.86075758934021,0.248794615268707,0.0,-0.104352675378323,80.3478622436523,242.600692749023,-0.0472088567912579,-33.7005462646484,0.751205384731293
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,14.7769031524658,0.52764230966568,-20.2246532440186,129.388748168945,44.8101654052734,290.247131347656,-35.0593566894531,35.0015563964844,-7.50277090072632,0.0398329831659794,60.8817100524902,25.0767230987549,14.9632768630981,92.8097076416016,0.380082637071609,0.164114236831665,72.6140747070312,0.191340863704681,310.089813232422,2.94853210449219,2.0,0.835885763168335,0.325608253479004,0.0,-0.254755020141602,120.791389465332,250.180145263672,-0.054518073797226,-94.5068664550781,0.674391746520996
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,9.19749546051025,0.262490540742874,-44.6471214294434,-181.755020141602,69.5557327270508,405.124420166016,-96.1696014404297,53.8446159362793,-13.082085609436,0.0313896201550961,59.3643684387207,10.7575855255127,9.40441417694092,16.2995586395264,0.272291779518127,0.202601343393326,22.5362014770508,0.306040614843369,233.646362304688,0.0,1.0,0.797398626804352,0.810150802135468,1.0,-1.12013602256775,237.382873535156,55.6278533935547,-0.152373671531677,-328.211853027344,0.189849197864532
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,6.52585220336914,0.17005866765976,-33.2514724731445,-215.246017456055,132.333953857422,293.098571777344,-92.797721862793,39.7773246765137,-13.8982000350952,0.0156131144613028,0.0,30.2807579040527,11.7192420959473,42.3670387268066,0.162995100021362,0.0,29.7094173431396,0.217010170221329,417.972473144531,0.0,0.0,1.0,0.757488250732422,0.0,-0.531180262565613,316.609252929688,101.363227844238,-0.0795542150735855,-222.018737792969,0.242511719465256
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,12.3923139572144,0.489541113376617,-28.547046661377,45.1734771728516,81.0715255737305,376.993774414062,-71.7638092041016,40.9393615722656,-12.1578912734985,0.0290974769741297,75.098762512207,25.8719291687012,12.8480701446533,100.310440063477,0.33776119351387,0.176333874464035,88.7939300537109,0.191861912608147,350.790863037109,0.609413683414459,2.0,0.823666155338287,0.446965754032135,0.0,-0.395650178194046,190.35807800293,235.531555175781,-0.0670292153954506,-168.503311157227,0.553034245967865
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,13.7977705001831,0.329752892255783,-17.7295513153076,16.1957607269287,48.8780479431152,201.442672729492,-30.6864356994629,31.527322769165,-5.68874740600586,0.0430021360516548,20.7934169769287,17.8407573699951,6.31924200057983,54.0746574401855,0.479131400585175,0.064804770052433,33.9489517211914,0.197765305638313,300.069030761719,4.41872358322144,1.0,0.935195207595825,0.474762141704559,1.0,-0.298063427209854,152.333343505859,168.529098510742,-0.0552559271454811,-95.6373596191406,0.525237858295441
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,18.986026763916,0.275316715240479,-43.8028945922852,-164.061508178711,138.888580322266,390.459106445312,-120.148559570312,62.7889213562012,-19.7708950042725,0.0420639999210835,65.3903961181641,21.4155864715576,3.86641407012939,64.8376998901367,0.413545697927475,0.14487399160862,56.0892524719238,0.251303434371948,385.970092773438,9.41197395324707,0.0,0.855126023292542,0.681741118431091,1.0,-0.58975487947464,307.710998535156,143.649490356445,-0.097046360373497,-266.192016601562,0.318258881568909
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,11.0326795578003,0.553788900375366,-6.26374959945679,245.332473754883,6.02414655685425,171.615951538086,-3.59880900382996,17.2964286804199,-1.79940450191498,0.0384048968553543,20.9701309204102,20.7615165710449,17.078483581543,76.5014724731445,0.5,0.0729972869157791,45.701774597168,0.0734926536679268,266.302612304688,1.60467255115509,2.0,0.927002727985382,0.0729972869157791,0.0,-0.0436083823442459,20.9701309204102,266.302612304688,-0.021804191172123,-12.5274991989136,0.927002727985382
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,11.3306980133057,0.207925662398338,-45.050163269043,-264.918640136719,188.040222167969,442.869171142578,-168.258285522461,56.3808631896973,-22.2969856262207,0.0228932220488787,0.0,23.1747932434082,4.86520719528198,56.922233581543,0.142810046672821,0.0,50.9339828491211,0.198917925357819,494.936828613281,2.80255365371704,0.0,1.0,0.767628729343414,0.0,-0.686873733997345,379.927734375,115.009094238281,-0.0910220518708229,-339.959106445312,0.232371255755424
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,18.4669075012207,0.605728030204773,-18.2103023529053,153.985931396484,93.2208480834961,480.971618652344,-86.9612655639648,36.6772079467773,-9.3890962600708,0.0358168594539165,37.6490592956543,37.6771011352539,19.682897567749,172.614852905273,0.276937991380692,0.0730209499597549,161.024139404297,0.0669617801904678,477.943511962891,0.442918181419373,1.0,0.926979064941406,0.350670903921127,0.0,-0.327124118804932,180.803314208984,334.789245605469,-0.0353191681206226,-168.66276550293,0.64932906627655
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,13.0167379379272,0.45765745639801,-31.0628776550293,-5.21416854858398,90.9919738769531,392.922485351562,-84.3232879638672,44.0796127319336,-13.1705560684204,0.0307000949978828,49.1581764221191,24.0447578430176,10.2732419967651,88.7811813354492,0.339994519948959,0.115940012037754,82.274528503418,0.318322151899338,374.838470458984,0.300324082374573,2.0,0.884059965610504,0.506148815155029,0.0,-0.469053834676743,214.605407714844,209.391235351562,-0.0732620805501938,-198.877258300781,0.493851155042648
-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%2C1-3H3,14.6803379058838,0.992713749408722,-24.6280746459961,195.447174072266,68.8572998046875,679.926208496094,-97.2386169433594,39.3084106445312,-11.8577814102173,0.0304903965443373,42.7467765808105,42.8598594665527,27.1381397247314,162.960052490234,0.260415077209473,0.0887831151485443,230.128280639648,0.162676706910133,438.727386474609,0.0,3.0,0.911216855049133,0.297032535076141,0.0,-0.419462203979492,143.013488769531,338.460662841797,-0.0511513948440552,-201.960205078125,0.702967464923859
-InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,36.143482208252,30.5745182037354,,,,,,,,4.0,,,0.0,,,,,,
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.2691020965576,0.151451498270035,-27.1053199768066,-220.501174926758,176.102355957031,270.206268310547,-96.4464645385742,40.3744239807129,-13.3729991912842,0.0268947351723909,69.0211639404297,29.4123783111572,14.0496206283569,67.3133087158203,0.653269469738007,0.139896884560585,36.8656692504883,0.396946519613266,424.350555419922,11.5034637451172,0.0,0.860103130340576,0.723463535308838,1.0,-0.396221280097961,356.936462402344,136.435272216797,-0.054938942193985,-195.484375,0.276536464691162
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.61383152008057,0.176773384213448,-25.0772933959961,9.01097106933594,44.0098915100098,103.402442932129,-15.1076135635376,33.6911239624023,-7.5538067817688,0.0285963863134384,0.0,10.5471715927124,5.21282815933228,46.7241859436035,0.5,0.0,16.0393695831299,0.198054999113083,301.220977783203,5.43753528594971,0.0,1.0,0.485042601823807,0.0,-0.166504293680191,146.104995727539,155.115966796875,-0.0832521468400955,-50.1545867919922,0.514957427978516
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,15.0961236953735,0.579554617404938,-21.8080730438232,140.619338989258,44.8732070922852,319.373199462891,-37.9107971191406,36.9041976928711,-8.24403762817383,0.0399339981377125,64.0774459838867,24.111930847168,13.8060703277588,98.0310897827148,0.40962690114975,0.169505015015602,82.8208465576172,0.177199512720108,313.949401855469,2.66374373435974,1.0,0.830494999885559,0.314008802175522,0.0,-0.265288025140762,118.703750610352,259.323089599609,-0.0576892197132111,-100.285995483398,0.685991227626801
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,18.51930809021,0.467556953430176,-18.3325996398926,82.4192504882812,97.3179092407227,387.018096923828,-77.7686462402344,36.8519058227539,-8.87858104705811,0.038238886743784,35.1144409179688,31.4899291992188,15.3100700378418,137.234008789062,0.311061859130859,0.0725047141313553,109.666381835938,0.106447644531727,449.191162109375,4.26624536514282,1.0,0.927495300769806,0.414909869432449,0.0,-0.331562608480453,200.943176269531,283.362426757812,-0.0378533713519573,-160.577621459961,0.585090100765228
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,13.3994150161743,0.495431572198868,-18.6596145629883,212.109313964844,17.9154777526855,193.211776733398,-10.7156467437744,32.0590286254883,-6.02762603759766,0.041480328887701,73.0671920776367,17.603515625,13.118483543396,86.4332656860352,0.661579966545105,0.226192817091942,51.6976623535156,0.350636571645737,249.96337890625,9.60291767120361,1.0,0.773807168006897,0.171688482165337,1.0,-0.10269071161747,55.4606285095215,267.569946289062,-0.0577642396092415,-33.1722373962402,0.828311502933502
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.9039125442505,0.379738301038742,-17.8982677459717,56.351432800293,38.2147789001465,196.307418823242,-24.5104846954346,32.8021812438965,-5.47806453704834,0.0486949756741524,67.9356002807617,16.2177581787109,7.10224199295044,55.4620780944824,0.471541583538055,0.221963346004486,35.5726890563965,0.193486675620079,238.131149291992,5.78271436691284,1.0,0.778036653995514,0.407942563295364,1.0,-0.261649310588837,124.85765838623,181.209091186523,-0.0584783144295216,-80.0821533203125,0.592057406902313
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,14.8058185577393,0.679374575614929,-30.6184558868408,91.8768539428711,36.9855422973633,340.091491699219,-39.0918464660645,45.4242744445801,-9.85200977325439,0.046014092862606,110.467567443848,16.5403442382812,11.6196556091309,66.5484848022461,0.372160762548447,0.343315362930298,70.33837890625,0.270037800073624,211.299468994141,1.42671060562134,3.0,0.656684637069702,0.35723078250885,1.0,-0.377574890851974,114.945091247559,206.82194519043,-0.0951572135090828,-121.491149902344,0.64276921749115
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,25.9253807067871,0.515047669410706,-50.0465431213379,-82.437026977539,95.562271118164,516.982055664062,-124.162353515625,75.971923828125,-19.9134311676025,0.0651558041572571,100.715370178223,15.7785863876343,7.5414137840271,62.7607231140137,0.228948265314102,0.253118425607681,81.5438842773438,0.153675153851509,297.182861328125,5.45631694793701,1.0,0.746881604194641,0.603590607643127,1.0,-0.784234464168549,240.167617797852,157.730590820312,-0.125777244567871,-312.045501708984,0.396409392356873
-InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,60.6614799499512,23.1405181884766,,,,,,,,5.0,,,1.0,,,,,,
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,20.3435764312744,0.564252316951752,-37.0297012329102,-29.3487415313721,146.169616699219,628.905578613281,-174.69660949707,57.3732757568359,-19.4853534698486,0.0386606566607952,76.3232116699219,35.5119285583496,11.7720699310303,130.726043701172,0.301302284002304,0.145043596625328,156.239013671875,0.18223349750042,449.885559082031,5.64392948150635,0.0,0.85495638847351,0.527886986732483,2.0,-0.630911290645599,277.778747558594,248.43000793457,-0.0703707411885262,-331.991058349609,0.472113013267517
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,9.40507507324219,0.55155885219574,-11.9352464675903,292.993408203125,20.5817737579346,251.745849609375,-13.0596723556519,21.3403205871582,-4.73526430130005,0.0237055160105228,36.6238212585449,28.6442737579346,20.6357269287109,136.825820922852,0.47148671746254,0.0923104360699654,86.8195495605469,0.209037065505981,360.122436523438,0.591654062271118,1.0,0.907689571380615,0.13075464963913,0.0,-0.0829672291874886,51.8764152526855,344.869842529297,-0.0300828218460083,-32.9169387817383,0.86924535036087
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,12.5303888320923,0.874543130397797,-30.7563819885254,123.398277282715,79.9530487060547,644.952209472656,-110.582008361816,43.2867698669434,-14.3421201705933,0.0268711633980274,79.502799987793,25.0427227020264,18.1932773590088,137.495346069336,0.226982742547989,0.170492112636566,190.167999267578,0.213865876197815,386.810821533203,0.322838068008423,4.0,0.829507887363434,0.367687463760376,0.0,-0.50854367017746,171.457672119141,294.85595703125,-0.0659564286470413,-237.140853881836,0.632312536239624
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,,,,,40.2346878051758,18.0953121185303,,,,,,,,3.0,,,3.0,,,,,,
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,16.4962215423584,0.434335380792618,-30.1588325500488,-70.0385437011719,170.278533935547,547.150146484375,-169.518539428711,46.6550521850586,-16.5753898620605,0.0300147850066423,9.02780055999756,32.1403427124023,12.3376560211182,131.785125732422,0.308893978595734,0.0164260324090719,131.196929931641,0.157588109374046,540.575378417969,1.81387174129486,0.0,0.983573973178864,0.563717365264893,0.0,-0.561201333999634,309.820861816406,239.782318115234,-0.0548738315701485,-308.438049316406,0.436282634735107
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,13.1948108673096,0.540589034557343,-13.4163236618042,185.213531494141,24.4195289611816,230.61962890625,-16.9514255523682,26.6111335754395,-4.45718669891357,0.0397169440984726,43.6347732543945,19.3635158538818,13.118483543396,85.9513854980469,0.559560000896454,0.131342545151711,59.6653022766113,0.303332686424255,288.586395263672,6.30771970748901,1.0,0.86865746974945,0.221249669790268,1.0,-0.153585985302925,73.5038299560547,258.717346191406,-0.0403837077319622,-51.0245170593262,0.77875030040741
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,8.81117057800293,0.111334569752216,-42.0559310913086,-290.709136962891,140.531585693359,320.343597412109,-111.331207275391,50.8670997619629,-17.0059280395508,0.0217901635915041,17.2591247558594,20.7999992370605,3.42000007629395,22.9791145324707,0.260772943496704,0.0426820889115334,18.2043933868408,0.23927104473114,387.105438232422,2.55841565132141,1.0,0.957317888736725,0.859464168548584,0.0,-0.6808802485466,347.536865234375,56.8277130126953,-0.104004986584187,-275.323852539062,0.140535831451416
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,14.4492311477661,0.871298313140869,-4.58247137069702,412.132049560547,11.8597116470337,427.301788330078,-10.9376058578491,19.031702041626,-2.12317752838135,0.0311858933418989,11.6337099075317,40.2234115600586,28.8565883636475,202.811157226562,0.357797801494598,0.0251091308891773,187.042373657227,0.128179311752319,451.692169189453,0.204162403941154,1.0,0.974890887737274,0.0552460215985775,1.0,-0.0509505830705166,25.5969123840332,437.728973388672,-0.0098903849720955,-23.6067237854004,0.944754004478455
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,16.6135997772217,0.476190537214279,-32.9348831176758,-5.21002054214478,80.7995071411133,385.405853271484,-77.9690017700195,49.5484809875488,-13.1541013717651,0.0415966808795929,65.3285522460938,22.2847576141357,9.31524181365967,78.7186431884766,0.370684623718262,0.16356785595417,75.9610366821289,0.225817576050758,334.068695068359,4.83569002151489,0.0,0.836432158946991,0.506522357463837,1.0,-0.48877826333046,202.303634643555,197.093612670898,-0.0824614688754082,-195.216690063477,0.493477642536163
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,14.0357542037964,0.83625853061676,-19.4962730407715,218.288269042969,47.5304641723633,486.245849609375,-52.982250213623,33.5320281982422,-8.50450801849365,0.0321764536201954,53.0776023864746,25.821102142334,20.094898223877,142.750427246094,0.339600324630737,0.121678456664085,159.124008178711,0.258689552545547,383.134368896484,0.29287576675415,3.0,0.878321528434753,0.249791070818901,0.0,-0.278442293405533,108.961853027344,327.250122070312,-0.0446944944560528,-121.459869384766,0.750208914279938
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,6.90173387527466,0.485888004302979,-19.6606731414795,131.914978027344,41.5491638183594,257.535125732422,-29.5856113433838,26.562406539917,-7.11076927185059,0.0190827082842588,36.8231735229492,31.4538955688477,18.6461048126221,89.2594833374023,0.416658699512482,0.101812936365604,63.558349609375,0.223426312208176,324.851623535156,0.0421587377786636,1.0,0.898187041282654,0.317633152008057,0.0,-0.226174727082253,114.879905700684,246.794876098633,-0.0543600879609585,-81.8016967773438,0.682366847991943
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,8.94155025482178,0.451146602630615,-15.0258665084839,141.032104492188,26.0667095184326,191.829208374023,-16.1570472717285,23.9674167633057,-4.65027332305908,0.0288917534053326,15.6633758544922,21.7467231750488,15.2312774658203,69.7139587402344,0.606658339500427,0.050611175596714,43.211124420166,0.118422865867615,293.821136474609,0.0,1.0,0.949388802051544,0.272150009870529,0.0,-0.168687984347343,84.2262115478516,225.258316040039,-0.0485512688755989,-52.2063179016113,0.727850019931793
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.3999633789062,0.430700123310089,-11.7310695648193,166.034774780273,11.2588939666748,132.678985595703,-5.86939382553101,24.1310329437256,-2.98567295074463,0.0487209483981133,44.2375526428223,11.0543441772461,8.74565601348877,53.5163841247559,0.515679061412811,0.173814669251442,27.8987197875977,0.263350993394852,210.272323608398,6.0996789932251,2.0,0.826185345649719,0.173814669251442,1.0,-0.0906116366386414,44.2375526428223,210.272323608398,-0.0460927858948708,-23.0615558624268,0.826185345649719
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,19.0736999511719,0.538571655750275,-18.7324409484863,91.712532043457,61.6476173400879,350.46630859375,-54.0172996520996,37.8061408996582,-7.49245405197144,0.0476875752210617,43.2342872619629,25.0699291229248,10.9320697784424,98.3300704956055,0.425906836986542,0.108093254268169,86.1594467163086,0.242122560739517,356.737823486328,4.77241611480713,1.0,0.89190673828125,0.385351330041885,1.0,-0.337655186653137,154.129791259766,245.842315673828,-0.0468343682587147,-135.052658081055,0.614648640155792
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,15.2667808532715,1.18071568012238,-23.262134552002,310.103515625,48.076473236084,732.255493164062,-70.1641006469727,38.5289154052734,-11.6715860366821,0.0304275639355183,89.9696960449219,38.997444152832,29.7985534667969,203.668380737305,0.216248527169228,0.179314732551575,297.239105224609,0.179498538374901,411.772125244141,0.677398443222046,4.0,0.820685267448425,0.19097301363945,0.0,-0.278711169958115,95.8191452026367,405.922668457031,-0.0463627576828003,-139.841033935547,0.809026956558228
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,24.804801940918,0.651842057704926,-23.4578857421875,141.918563842773,84.784309387207,493.873840332031,-85.6616668701172,48.2626876831055,-11.4665784835815,0.0507447086274624,60.8308563232422,31.1519298553467,13.8060703277588,154.156311035156,0.307006597518921,0.124445423483849,155.751541137695,0.1481723934412,427.984680175781,6.69150447845459,1.0,0.87555456161499,0.354834228754044,0.0,-0.358506083488464,173.448471069336,315.367034912109,-0.0479892417788506,-175.243347167969,0.645165801048279
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,12.8674907684326,0.770422756671906,-23.6647167205811,244.853805541992,37.4960441589355,412.010070800781,-36.5742340087891,36.5322074890137,-9.99584102630615,0.0304632224142551,97.6764297485352,29.4462738037109,20.6357269287109,140.9208984375,0.339877158403397,0.231244668364525,137.456466674805,0.265375077724457,324.717864990234,1.25185322761536,2.0,0.768755316734314,0.210159659385681,1.0,-0.204993054270744,88.7702407836914,333.624053955078,-0.056025180965662,-86.5878982543945,0.789840340614319
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,12.7452983856201,0.604945182800293,-7.63558959960938,229.565536499023,8.36133861541748,193.595718383789,-5.62656211853027,20.3808879852295,-2.19670152664185,0.0443018153309822,23.5913982391357,19.0015163421631,14.4384841918945,74.4056091308594,0.465595871210098,0.0820021405816078,50.069465637207,0.181707128882408,264.10107421875,3.36451745033264,2.0,0.91799783706665,0.10102267563343,2.0,-0.0679807811975479,29.0634632110596,258.628997802734,-0.026540806517005,-19.5575580596924,0.898977339267731
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,21.0328464508057,0.558199405670166,-20.4845600128174,126.642822265625,42.323169708252,298.429931640625,-34.9804725646973,41.517406463623,-7.39641904830933,0.0582509748637676,92.8651351928711,19.2583446502686,10.6616563796997,88.0504531860352,0.436047166585922,0.257192224264145,72.7744750976562,0.263501137495041,268.207733154297,10.7373580932617,0.0,0.742807805538177,0.324629843235016,1.0,-0.268309414386749,117.215034484863,243.857849121094,-0.0567324794828892,-96.8792572021484,0.675370156764984
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,24.8520946502686,0.647509634494781,-19.1345062255859,132.87174987793,78.6624069213867,472.790954589844,-79.3653945922852,43.9866027832031,-8.96649074554443,0.0530344136059284,42.4335098266602,32.1167221069336,14.9632768630981,140.926528930664,0.281295627355576,0.0905531793832779,142.185958862305,0.196526169776917,426.169677734375,7.13845777511597,2.0,0.909446835517883,0.358225733041763,0.0,-0.36142709851265,167.86572265625,300.737457275391,-0.0408330671489239,-169.36589050293,0.641774296760559
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,19.3439865112305,0.904489696025848,-18.9747180938721,227.477844238281,16.5553493499756,350.849609375,-17.6911163330078,38.3187065124512,-6.22987651824951,0.0589171685278416,83.2306365966797,21.9323081970215,18.1076908111572,91.2420425415039,0.369088262319565,0.253500670194626,97.5016326904297,0.19631652534008,245.094497680664,6.44055557250977,3.0,0.746499359607697,0.153578385710716,1.0,-0.164114505052567,50.423641204834,277.901489257812,-0.0577924624085426,-53.8829154968262,0.846421599388123
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,10.3127899169922,0.379075884819031,-3.9346227645874,244.113922119141,14.0971393585205,143.587585449219,-6.14049434661865,14.2474126815796,-1.29702293872833,0.0312846712768078,7.03913116455078,15.4747228622437,12.6852769851685,94.5677108764648,0.72658497095108,0.0213537681847811,41.1922264099121,0.279890567064285,322.604400634766,5.21345567703247,1.0,0.978646218776703,0.129730433225632,1.0,-0.0565085634589195,42.7647972106934,286.878723144531,-0.0119359930977225,-18.6276817321777,0.870269536972046
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,13.4480514526367,0.37244188785553,-25.0393905639648,78.995979309082,39.8270683288574,194.377166748047,-23.8581581115723,38.4874420166016,-8.12475872039795,0.0414450466632843,64.6092300415039,12.9295511245728,8.07244873046875,65.4596099853516,0.652766108512878,0.199116781353951,39.2131729125977,0.35086378455162,259.869873046875,10.4086084365845,1.0,0.80088323354721,0.378272622823715,1.0,-0.226601853966713,122.741561889648,201.737533569336,-0.0771679654717445,-73.5275650024414,0.621727347373962
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,15.9482231140137,0.570220649242401,-21.0102405548096,115.765640258789,59.6539077758789,362.574829101562,-52.9981384277344,36.9584617614746,-8.57446479797363,0.0390783585608006,59.8450317382812,29.9303092956543,17.1496906280518,106.898887634277,0.335459798574448,0.14663989841938,94.9718475341797,0.160438537597656,348.263763427734,2.99707198143005,2.0,0.853360116481781,0.35816815495491,0.0,-0.31820622086525,146.171585083008,261.937225341797,-0.0514819584786892,-129.862762451172,0.641831815242767
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,11.7535676956177,0.490589767694473,-21.5653667449951,257.575225830078,51.3145446777344,301.387115478516,-32.6233673095703,33.3189353942871,-10.223349571228,0.0247932411730289,73.8077926635742,28.2754802703857,19.2445182800293,173.421524047852,0.413069576025009,0.155691832304001,110.253219604492,0.181147009134293,400.255554199219,3.06489396095276,1.0,0.844308137893677,0.228332489728928,0.0,-0.145163014531136,108.244064331055,365.819274902344,-0.0454904735088348,-68.8164672851562,0.771667540073395
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,6.01349973678589,0.299109280109406,-19.8787498474121,63.6608390808105,38.1894683837891,153.867294311523,-18.9536781311035,25.8922500610352,-6.1629056930542,0.0193968340754509,0.0,21.5879306793213,11.7720699310303,57.9259071350098,0.337834596633911,0.0,28.7489986419678,0.164897680282593,310.024810791016,0.0,0.0,1.0,0.397329449653625,0.0,-0.197197154164314,123.181976318359,186.842819213867,-0.0641198679804802,-61.1360054016113,0.602670550346375
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,19.5858192443848,0.674642264842987,-27.1270961761475,103.759124755859,55.3961791992188,414.032470703125,-58.9984016418457,46.7129135131836,-10.5457448959351,0.0503811128437519,118.141677856445,22.7851371765137,11.158863067627,95.7328720092773,0.338392823934555,0.303898930549622,101.958045959473,0.205735564231873,270.611511230469,4.37834310531616,2.0,0.696101069450378,0.366548836231232,2.0,-0.390384256839752,142.497039794922,246.256164550781,-0.0697797387838364,-151.763122558594,0.633451163768768
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,9.00547695159912,0.288208186626434,-23.8209419250488,87.7053146362305,50.8322563171387,170.021453857422,-23.6327743530273,32.8264198303223,-8.71138668060303,0.0246251188218594,0.0,19.8279304504395,11.7720699310303,82.9063415527344,0.373046219348907,0.0,38.5445594787598,0.107733801007271,365.702880859375,2.70980334281921,0.0,1.0,0.380086660385132,0.0,-0.176708698272705,138.998779296875,226.7041015625,-0.0651374161243439,-64.6228866577148,0.619913339614868
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,9.12016868591309,0.242416054010391,-25.4217891693115,-11.5160646438599,61.0050811767578,172.359939575195,-30.6029415130615,34.5419578552246,-8.73464584350586,0.0265438351780176,0.0,15.4007577896118,7.39924192428589,57.0482864379883,0.340854078531265,0.0,28.6180324554443,0.193016529083252,343.588958740234,0.0364206545054913,0.0,1.0,0.516758501529694,0.0,-0.259229719638824,177.552505493164,166.036437988281,-0.0739889591932297,-89.0684661865234,0.483241498470306
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,18.612922668457,0.351761877536774,-27.6273384094238,-18.6742649078369,56.7216987609863,244.410446166992,-42.3172378540039,46.2402610778809,-9.05087852478027,0.0568149872124195,97.5720291137695,15.5491724014282,6.11282777786255,50.6038970947266,0.462030112743378,0.2978335916996,37.7530517578125,0.294157326221466,230.033828735352,11.9540252685547,1.0,0.702166438102722,0.528501093387604,1.0,-0.394288420677185,173.140060424805,154.465789794922,-0.0843310281634331,-129.171188354492,0.471498876810074
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,21.3894348144531,0.351804316043854,-28.2313899993896,53.6229438781738,64.8355255126953,239.787261962891,-40.0785179138184,49.6208229064941,-10.951150894165,0.0551406405866146,77.7479553222656,11.8427581787109,6.559241771698,85.63623046875,0.638587474822998,0.200429424643517,52.9366149902344,0.339341580867767,310.158935546875,14.9988479614258,1.0,0.799570560455322,0.430881679058075,1.0,-0.266352415084839,167.141967773438,220.764923095703,-0.0727787762880325,-103.319938659668,0.569118320941925
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,8.22289943695068,0.261030972003937,-13.5565118789673,26.8375453948975,43.1993026733398,147.731521606445,-20.7432613372803,21.779411315918,-4.170814037323,0.0267271157354116,15.8748607635498,17.8407573699951,8.29924201965332,51.4561767578125,0.487146615982056,0.051598496735096,24.7080116271973,0.335770219564438,291.786437988281,2.02742791175842,1.0,0.948401510715485,0.456384599208832,0.0,-0.219144850969315,140.411880493164,167.249420166016,-0.0440631024539471,-67.4223861694336,0.543615400791168
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,12.9402132034302,0.368717342615128,-9.94960021972656,100.942771911621,34.4216461181641,177.766265869141,-19.2626552581787,22.8898124694824,-3.1606068611145,0.0407358333468437,21.529727935791,21.607551574707,8.97244930267334,66.4872970581055,0.456806927919388,0.0677756518125534,37.2068748474121,0.149195104837418,296.131958007812,4.18503522872925,1.0,0.932224333286285,0.341115921735764,0.0,-0.190891459584236,108.359451293945,209.302230834961,-0.0313213728368282,-60.6389045715332,0.658884108066559
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,18.2730865478516,0.572740733623505,-15.5793933868408,200.308380126953,37.8251495361328,298.055419921875,-28.6966648101807,33.852481842041,-6.12063932418823,0.0465120710432529,74.2333374023438,27.7371025085449,15.3048982620239,116.519828796387,0.475043147802353,0.188952535390854,88.399658203125,0.28706431388855,318.634307861328,11.049783706665,0.0,0.811047434806824,0.24506887793541,1.0,-0.185925468802452,96.2796325683594,296.588012695312,-0.039655577391386,-73.0441055297852,0.754931151866913
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,12.5254459381104,0.780192017555237,-19.6181602478027,192.015380859375,25.7389698028564,342.2724609375,-25.7314796447754,32.1436080932617,-6.71671056747437,0.036584310233593,74.2348937988281,20.9675159454346,17.908483505249,91.4796752929688,0.378663122653961,0.216825187206268,91.4530563354492,0.258468717336655,268.137176513672,1.45500016212463,3.0,0.783174812793732,0.219580844044685,0.0,-0.219516947865486,75.178352355957,267.193725585938,-0.0573007017374039,-75.1564788818359,0.780419170856476
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,24.6491851806641,0.631582677364349,-36.3219451904297,43.5808181762695,70.5368804931641,453.147857666016,-80.306640625,60.9711265563965,-14.4568538665771,0.0619295388460159,121.286918640137,20.656343460083,8.08565616607666,87.8829116821289,0.302698880434036,0.304725825786591,100.055198669434,0.192760556936264,276.73291015625,3.80371832847595,3.0,0.695274174213409,0.445252954959869,3.0,-0.506923019886017,177.219512939453,220.800323486328,-0.0912566184997559,-201.765426635742,0.554747045040131
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,23.9775276184082,0.909213542938232,-21.1297855377197,295.195587158203,147.257141113281,911.935729980469,-189.138748168945,45.1073112487793,-15.0022068023682,0.0337710306048393,51.6414108276367,36.7314796447754,30.8545188903809,356.846832275391,0.237950250506401,0.0727340951561928,458.338134765625,0.249823182821274,658.361389160156,0.770690977573395,3.0,0.927265882492065,0.292116612195969,0.0,-0.375197887420654,207.403610229492,502.599182128906,-0.0297601446509361,-266.391571044922,0.707883417606354
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,8.12405395507812,0.447689801454544,-5.79329442977905,226.597885131836,17.1269569396973,175.409652709961,-9.09539890289307,13.91734790802,-1.9135400056839,0.024595795199275,11.2206726074219,20.6971015930176,17.2208976745605,91.9728164672852,0.706711530685425,0.0339708924293518,48.8428573608398,0.111853905022144,319.081878662109,0.828936576843262,1.0,0.966029107570648,0.156984344124794,0.0,-0.0833677127957344,51.8523292541504,278.450225830078,-0.0175393577665091,-27.5365695953369,0.843015670776367
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,,,,23.2051372528076,13.4948625564575,,,,,,,,2.0,,,1.0,,,,,,
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,7.40309619903564,0.196667477488518,-23.8229598999023,26.4844436645508,41.8984680175781,109.609176635742,-15.1555242538452,31.2260551452637,-7.21887969970703,0.0244308896362782,0.0,13.64075756073,7.39924192428589,49.9238395690918,0.479308158159256,0.0,18.0584621429443,0.139952003955841,303.02197265625,3.4990348815918,0.0,1.0,0.45629945397377,0.0,-0.165052741765976,138.268753051758,164.753204345703,-0.0786179304122925,-50.0146064758301,0.543700516223907
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,14.4873819351196,0.372121781110764,-24.709415435791,-17.9662208557129,53.8358726501465,251.785827636719,-42.4560966491699,39.1967964172363,-7.88906288146973,0.04537608101964,57.7239418029785,17.3999652862549,6.72203493118286,48.0997314453125,0.454008400440216,0.180797755718231,37.9324569702148,0.276288628578186,261.549621582031,6.76606178283691,0.0,0.819202244281769,0.528136074542999,1.0,-0.416499197483063,168.619888305664,150.653671264648,-0.077392615377903,-132.977188110352,0.471863895654678
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,8.25030136108398,0.409335076808929,-14.7364187240601,204.824417114258,30.152702331543,193.890411376953,-15.8659143447876,22.9867210388184,-5.43011951446533,0.0223899111151695,47.0470848083496,22.4571018218994,16.2628974914551,105.627014160156,0.569150924682617,0.127677768468857,55.579402923584,0.24625052511692,321.435913085938,0.929309666156769,1.0,0.872322261333466,0.22207073867321,0.0,-0.116850398480892,81.8292922973633,286.653717041016,-0.0399921275675297,-43.0573844909668,0.777929246425629
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,11.5491323471069,0.186548382043839,-21.8379325866699,-62.191032409668,84.8164749145508,170.217544555664,-37.7996063232422,33.3870658874512,-8.34082126617432,0.0302379317581654,0.0,17.5871715545654,5.21282815933228,61.063117980957,0.286732971668243,0.0,27.21360206604,0.218197420239449,381.941864013672,3.27318096160889,0.0,1.0,0.58141428232193,0.0,-0.259115099906921,222.066452026367,159.875427246094,-0.0571760646998882,-98.966911315918,0.418585747480392
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,16.6198902130127,0.447412103414536,-14.2840356826782,217.153015136719,20.4682483673096,184.293319702148,-11.1537561416626,30.9039268493652,-4.83081150054932,0.049142699688673,75.5932235717773,14.5099296569824,10.9320697784424,93.9086456298828,0.726159512996674,0.223518624901772,51.1736068725586,0.384863525629044,262.603302001953,16.9598274230957,1.0,0.77648138999939,0.178954407572746,1.0,-0.0975175648927689,60.5217590332031,277.674774169922,-0.042235903441906,-32.9801025390625,0.821045577526093
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,22.7343940734863,0.586889088153839,-43.8428497314453,25.4594593048096,60.9057579040527,396.960540771484,-66.7920684814453,66.5772476196289,-15.8700971603394,0.062806211411953,163.373199462891,18.7267570495605,7.51724195480347,70.1214904785156,0.328806936740875,0.451336026191711,76.8984680175781,0.198836371302605,198.603668212891,3.18023681640625,1.0,0.548663973808289,0.464832752943039,2.0,-0.509757041931152,168.258697509766,193.718154907227,-0.12112058699131,-184.520263671875,0.535167217254639
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,6.33090209960938,0.31182923913002,-14.7474031448364,152.861129760742,23.5456523895264,127.54328918457,-9.79794120788574,21.0783042907715,-4.52011108398438,0.0206553265452385,42.6043815612793,16.2699298858643,11.8900699615479,70.3979187011719,0.718996107578278,0.13900189101696,29.2943515777588,0.317445576190948,263.897766113281,0.598994135856628,1.0,0.860998094081879,0.250636130571365,0.0,-0.104296021163464,76.8205108642578,229.681640625,-0.0481151677668095,-31.9669570922852,0.749363899230957
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,25.143045425415,0.946521162986755,-23.5915584564209,260.748046875,66.1982803344727,650.396423339844,-83.296630859375,48.7346038818359,-12.1942205429077,0.0486430115997791,81.7824935913086,31.3926887512207,21.1473121643066,200.976119995117,0.258839070796967,0.158220574259758,252.886215209961,0.221418976783752,435.106658935547,2.08899855613708,3.0,0.841779410839081,0.247771799564362,1.0,-0.311768770217896,128.070556640625,388.818603515625,-0.0456414259970188,-161.149887084961,0.752228200435638
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,16.6301727294922,0.392793893814087,-24.6314811706543,39.9503898620605,44.3176803588867,222.215591430664,-30.9336414337158,41.2616539001465,-7.84171438217163,0.0522367618978024,86.3403549194336,17.0129642486572,7.62703514099121,57.0363464355469,0.425883561372757,0.2712022960186,39.8112411499023,0.218627825379372,232.021118164062,9.66702365875244,1.0,0.728797733783722,0.437256246805191,0.0,-0.305203884840012,139.205535888672,179.15592956543,-0.0773695409297943,-97.165153503418,0.562743782997131
-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%2C1H3,20.7397270202637,0.914673566818237,-9.63796424865723,418.186920166016,50.4178161621094,630.56201171875,-53.9481620788574,30.3776931762695,-5.67963600158691,0.0351939387619495,21.1173934936523,47.2634124755859,28.8565883636475,296.854644775391,0.282651275396347,0.0358348116278648,317.640930175781,0.115978896617889,568.180908203125,2.62470173835754,1.0,0.964165210723877,0.14518229663372,1.0,-0.155348226428032,85.555679321289,503.742614746094,-0.0163549855351448,-91.5464401245117,0.854817688465118
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,10.4092149734497,0.579016923904419,-12.2838487625122,184.380630493164,33.5207023620605,282.917358398438,-25.8382663726807,22.6930637359619,-4.50862169265747,0.0283601582050323,35.3179168701172,21.92551612854,15.9924840927124,101.195129394531,0.401249706745148,0.0962245166301727,78.0027465820312,0.37431925535202,331.718627929688,2.04829931259155,2.0,0.903775453567505,0.248825252056122,0.0,-0.19179829955101,91.3279647827148,275.708587646484,-0.0334676429629326,-70.3969879150391,0.751174747943878
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,9.60968399047852,0.290415585041046,-5.41036558151245,129.956817626953,31.1573181152344,133.742568969727,-12.9040794372559,15.0200490951538,-1.74714624881744,0.0297581851482391,0.0,20.7479305267334,10.9320697784424,73.1237182617188,0.148478701710701,0.0,30.284839630127,0.149769186973572,322.925750732422,3.21380519866943,0.0,1.0,0.298782199621201,0.0,-0.123743303120136,96.4844589233398,226.441284179688,-0.0167542081326246,-39.9598960876465,0.701217830181122
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,15.7576541900635,0.507446229457855,-10.400185585022,144.916473388672,44.6100158691406,279.017852783203,-32.7709045410156,26.1578407287598,-3.95018100738525,0.0414873473346233,11.2802810668945,24.2747230529785,12.6852769851685,99.6519470214844,0.3874451816082,0.0296991486102343,73.2051849365234,0.174585074186325,368.538055419922,2.28641033172607,1.0,0.97030085325241,0.309229224920273,1.0,-0.227162480354309,117.450927734375,262.367401123047,-0.0273820012807846,-86.2804718017578,0.690770745277405
-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%29,22.9206962585449,1.08611238002777,-20.4555206298828,247.860046386719,55.3301696777344,685.534973144531,-79.2003707885742,43.3762168884277,-9.79658985137939,0.0478589758276939,95.4747924804688,32.8678932189941,21.5501041412354,174.035690307617,0.237805634737015,0.199353709816933,249.117095947266,0.197957754135132,383.44677734375,1.18907129764557,2.0,0.800646305084229,0.241231054067612,1.0,-0.345301479101181,115.530754089355,363.390808105469,-0.0427116304636002,-165.372329711914,0.758768916130066
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,9.64943313598633,0.538275003433228,-13.3738317489624,282.893432617188,24.261287689209,255.114700317383,-15.3496332168579,23.0232639312744,-5.39271116256714,0.0239304304122925,42.461986541748,28.6442737579346,20.6357269287109,138.332000732422,0.473349720239639,0.105305001139641,87.519905090332,0.20480090379715,360.7666015625,0.502375543117523,1.0,0.894694983959198,0.149214565753937,0.0,-0.094405084848404,60.1675796508789,343.061004638672,-0.0331668742001057,-38.0668296813965,0.850785434246063
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,15.7056560516357,0.395065069198608,-15.9573202133179,85.8677749633789,52.6003112792969,237.364624023438,-33.7344779968262,31.6629753112793,-5.90595722198486,0.0424351505935192,61.2349739074707,19.3113441467285,10.6086559295654,84.3807983398438,0.454501152038574,0.165450930595398,54.1164512634277,0.198910474777222,308.874603271484,3.58185005187988,1.0,0.834549069404602,0.383996814489365,1.0,-0.246271014213562,142.120910644531,227.988677978516,-0.0431151203811169,-91.1472625732422,0.616003155708313
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,15.5703754425049,0.679389297962189,-13.234673500061,316.536987304688,16.4480934143066,302.302001953125,-12.4623098373413,28.8050498962402,-5.28045463562012,0.039024829864502,59.2867279052734,26.8842735290527,19.6777267456055,142.742050170898,0.52226310968399,0.148593366146088,108.152076721191,0.276798814535141,339.699645996094,7.55009889602661,1.0,0.851406633853912,0.103323571383953,1.0,-0.0782856866717339,41.2246971130371,357.761688232422,-0.0331707373261452,-31.2349243164062,0.896676421165466
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,13.5933141708374,0.375915080308914,-36.2386131286621,-85.9510955810547,90.6324691772461,372.606872558594,-87.7286529541016,49.8319282531738,-13.9496965408325,0.0353128015995026,55.665096282959,19.5181713104248,8.64182758331299,57.5464401245117,0.264708876609802,0.14460714161396,55.7026863098145,0.431733995676041,329.275024414062,0.0,1.0,0.855392873287201,0.611642181873322,0.0,-0.592045485973358,235.445617675781,149.494522094727,-0.0941409096121788,-227.902084350586,0.388357847929001
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,11.1697959899902,0.399733304977417,-5.02968883514404,230.615737915039,37.0333137512207,210.395141601562,-18.9632987976074,16.1994857788086,-2.06659579277039,0.027185095474124,0.0,26.9351024627686,15.3048982620239,131.78857421875,0.119644358754158,0.0,67.4837341308594,0.12166415899992,410.879425048828,1.41839957237244,0.0,1.0,0.21936322748661,0.0,-0.112327255308628,90.1318359375,320.747589111328,-0.0122412778437138,-46.1529579162598,0.780636787414551
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,10.9477386474609,0.164667248725891,-28.818775177002,-127.071792602539,121.761093139648,202.110977172852,-56.701114654541,39.7665138244629,-12.5078420639038,0.0252242106944323,0.0,19.1003799438477,4.53962087631226,66.6097564697266,0.279885351657867,0.0,31.0185108184814,0.212951257824898,434.017120361328,1.84838020801544,0.0,1.0,0.646390318870544,0.0,-0.301007896661758,280.544464111328,153.47265625,-0.0664000883698463,-130.642578125,0.353609681129456
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,12.4697771072388,0.511633098125458,-5.6604175567627,216.919189453125,30.2516822814941,245.127059936523,-19.6549415588379,18.1301937103271,-2.13558793067932,0.033051386475563,5.27198505401611,28.7018947601318,18.3781051635742,112.091934204102,0.423399031162262,0.013973499648273,72.8277053833008,0.0979548022150993,372.012542724609,1.08998131752014,1.0,0.986026525497437,0.212525740265846,0.0,-0.138080954551697,80.1826705932617,297.101867675781,-0.015003046952188,-52.0958061218262,0.787474274635315
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,13.5265579223633,0.38386544585228,-9.59420680999756,117.376739501953,39.9751777648926,199.403793334961,-22.9407081604004,23.1207637786865,-3.33369636535645,0.0389287360012531,19.3796997070312,19.4211368560791,10.4988632202148,80.7600402832031,0.50793445110321,0.05577377602458,46.346076965332,0.222293540835381,328.090026855469,4.5241813659668,1.0,0.944226205348969,0.331097900867462,1.0,-0.19000843167305,115.046501159668,232.423233032227,-0.0276116319000721,-66.0221786499023,0.668902099132538
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,7.32503271102905,0.401091724634171,-24.3937568664551,91.9671936035156,28.4999408721924,175.955169677734,-17.3448581695557,31.7187881469727,-7.05267572402954,0.0253357831388712,81.278678894043,15.7383441925049,10.6616563796997,55.0893173217773,0.491292715072632,0.281126260757446,33.5269622802734,0.224844977259636,207.839385986328,0.890955030918121,2.0,0.718873739242554,0.340952187776566,0.0,-0.207501038908958,98.575439453125,190.542633056641,-0.0843729898333549,-59.9922981262207,0.659047842025757
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,14.5436820983887,0.316248536109924,-22.0845909118652,-36.1609268188477,77.8258819580078,263.662628173828,-54.4492073059082,36.6282730102539,-8.32281875610352,0.0385916456580162,21.3235607147217,18.3647575378418,7.15524196624756,64.1982421875,0.43228867650032,0.0565820448100567,44.9149208068848,0.180824369192123,355.537322998047,1.43304407596588,1.0,0.943417966365814,0.547976493835449,1.0,-0.383379966020584,206.51091003418,170.349975585938,-0.058601438999176,-144.480911254883,0.452023506164551
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,12.6753778457642,0.49835729598999,-14.5856304168701,252.692398071289,26.3788032531738,234.613845825195,-15.9303560256958,27.26100730896,-5.66641569137573,0.0326270386576653,38.9361152648926,21.6618957519531,15.7381048202515,124.548042297363,0.546405911445618,0.100223451852798,75.2154922485352,0.195747256278992,349.556945800781,3.55087089538574,1.0,0.899776577949524,0.1747787296772,1.0,-0.105550184845924,67.9003219604492,320.592712402344,-0.0375441201031208,-41.0055122375488,0.825221240520477
-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%2Fs1,18.7908782958984,1.16563141345978,-20.2135791778564,344.752349853516,61.0422096252441,812.013427734375,-88.1994400024414,39.0044555664062,-11.3598041534424,0.0334363952279091,72.6730804443359,56.807788848877,33.7542114257812,254.789169311523,0.229145035147667,0.129314109683037,368.142974853516,0.183492049574852,489.315673828125,0.0692469254136086,2.0,0.870685875415802,0.193274676799774,1.0,-0.27926117181778,108.618202209473,453.370574951172,-0.0359679386019707,-156.941635131836,0.806725323200226
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,17.6400394439697,0.30754354596138,-54.9677581787109,-206.506881713867,131.108444213867,508.186859130859,-158.968688964844,72.607795715332,-23.0383052825928,0.0420878790318966,112.846374511719,22.217586517334,3.86641407012939,44.5564613342285,0.293390810489655,0.26924341917038,54.0246086120605,0.179367944598198,306.277587890625,5.46391725540161,0.0,0.73075658082962,0.746355354785919,2.0,-0.904954135417938,312.8154296875,106.308547973633,-0.131149157881737,-379.287963867188,0.253644645214081
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,40.8294448852539,26.6905536651611,,,,,,,,0.0,,,0.0,,,,,,
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,8.81561470031738,0.289578318595886,-2.83269047737122,197.427658081055,14.2896337509155,102.098731994629,-4.95436859130859,11.6483058929443,-0.834165632724762,0.0299363937228918,0.0,18.9879302978516,10.9320697784424,72.4277801513672,0.243879184126854,0.0,25.1114826202393,0.164927110075951,294.478210449219,4.80510807037354,0.0,1.0,0.164783909916878,0.0,-0.0571323372423649,48.5252685546875,245.952926635742,-0.00961935520172119,-16.8242282867432,0.835216104984283
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,8.92943477630615,0.300562769174576,-10.2600364685059,224.360137939453,47.3133277893066,174.965759277344,-18.8307666778564,19.1894702911377,-4.51042509078979,0.0203121267259121,0.0,22.7951011657715,17.5848979949951,145.944519042969,0.405542314052582,0.0,58.086109161377,0.0950225442647934,439.611022949219,1.88767981529236,0.0,1.0,0.244819700717926,0.0,-0.097438558936119,107.625434875488,331.985565185547,-0.0233388971537352,-42.8350639343262,0.755180299282074
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,11.7794942855835,0.45871701836586,-19.4737339019775,177.897384643555,21.2587947845459,183.5029296875,-12.4429998397827,31.2532291412354,-6.10528326034546,0.0375724993646145,74.7583312988281,10.8847579956055,9.43324184417725,77.0320739746094,0.545291900634766,0.23845311999321,45.0876922607422,0.440886080265045,238.755416870117,3.06422543525696,2.0,0.761546909809113,0.216284543275833,0.0,-0.12659364938736,67.8081741333008,245.70556640625,-0.0621144510805607,-39.688850402832,0.783715426921844
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,11.7978515625,0.489601135253906,-13.3496503829956,169.627792358398,37.2721290588379,249.045425415039,-25.0395355224609,25.1475028991699,-4.94887399673462,0.0318248569965363,39.7728080749512,24.6435165405273,13.118483543396,100.155166625977,0.535645842552185,0.107287652790546,67.2845611572266,0.324218541383743,330.939056396484,3.90177369117737,0.0,0.892712354660034,0.271213442087173,1.0,-0.182202056050301,100.542045593262,270.169830322266,-0.0360108502209187,-67.5444641113281,0.728786587715149
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,14.5783071517944,0.372715830802917,-25.1851539611816,49.8489265441895,53.1452140808105,229.767608642578,-34.7005386352539,39.7634620666504,-8.86260414123535,0.0414276570081711,47.37744140625,14.9363441467285,8.74565601348877,70.6869506835938,0.600044727325439,0.134634047746658,46.1542091369629,0.321850091218948,304.5205078125,5.27590751647949,1.0,0.865365982055664,0.429171323776245,1.0,-0.280222356319427,151.024505615234,200.873428344727,-0.0715694800019264,-98.6096725463867,0.570828676223755
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,7.40993022918701,0.340616077184677,-17.4744682312012,133.317169189453,24.2346744537354,139.449844360352,-11.3908939361572,24.8843975067139,-5.18443393707275,0.0249756462872028,52.6574211120605,16.2699298858643,11.8900699615479,63.7880439758301,0.643676042556763,0.177485227584839,29.9819526672363,0.260570973157883,244.02880859375,1.47502899169922,1.0,0.822514772415161,0.275322943925858,0.0,-0.129408568143845,81.6845245361328,215.001693725586,-0.0588988177478313,-38.393741607666,0.72467702627182
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,19.5543975830078,0.489841610193253,-31.605899810791,12.1056365966797,93.2318649291992,417.472137451172,-88.8806686401367,51.1602973937988,-13.8405303955078,0.0446539483964443,75.7918319702148,20.9267578125,8.11324214935303,98.5330429077148,0.28859880566597,0.173076391220093,93.9344329833984,0.23945440351963,362.117889404297,3.0197377204895,2.0,0.826923608779907,0.486177921295166,1.0,-0.463487654924393,212.902038574219,225.007675170898,-0.0721744671463966,-202.965744018555,0.513822078704834
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,14.431755065918,0.489210695028305,-9.7042579650879,177.919219970703,28.5571918487549,221.810333251953,-18.4154319763184,24.1360130310059,-3.33793354034424,0.041956938803196,21.8242511749268,22.5147228240967,11.3652772903442,89.7553329467773,0.469004660844803,0.0634488835930824,57.879753112793,0.192444369196892,322.141632080078,4.43606853485107,1.0,0.936551094055176,0.24137082695961,1.0,-0.155650734901428,83.0233306884766,260.942565917969,-0.0282128509134054,-53.5385398864746,0.758629202842712
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,13.5996351242065,0.532828807830811,-17.3829040527344,213.226486206055,31.0347881317139,257.174468994141,-21.1368427276611,30.9825401306152,-6.56385326385498,0.0360156074166298,53.9110565185547,19.3635158538818,13.118483543396,111.549949645996,0.580548107624054,0.142771437764168,75.9732513427734,0.307953417301178,323.692901611328,5.218421459198,1.0,0.857228577136993,0.217658549547195,1.0,-0.148240566253662,82.1887283325195,295.415222167969,-0.0460347533226013,-55.9762229919434,0.782341420650482
-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%2C1-2H3,15.9953966140747,0.775434792041779,-21.9759750366211,192.065155029297,150.200164794922,781.769348144531,-179.965194702148,37.9713706970215,-14.3386640548706,0.0245151463896036,11.7663850784302,46.1426887512207,30.3633117675781,275.516906738281,0.268412441015244,0.0180336032062769,330.115844726562,0.182991549372673,640.70361328125,0.282259494066238,2.0,0.981966376304626,0.352816879749298,0.0,-0.422734260559082,230.202423095703,422.267578125,-0.0336812026798725,-275.821411132812,0.647183120250702
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,19.4532203674316,0.312372893095016,-21.0157299041748,12.4925680160522,72.9786605834961,235.052932739258,-44.1721305847168,40.4689521789551,-8.16126823425293,0.0500931479036808,82.4673080444336,15.3627576828003,6.559241771698,77.8300323486328,0.595431268215179,0.212357997894287,47.1085472106934,0.35981348156929,305.873657226562,15.521632194519,0.0,0.787642002105713,0.483915477991104,1.0,-0.292901754379272,187.924194335938,200.416763305664,-0.0541166998445988,-113.745750427246,0.516084551811218
-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,18.9300632476807,0.84722089767456,-17.8499126434326,282.347442626953,90.9820938110352,676.90576171875,-104.295166015625,36.7799758911133,-10.5403757095337,0.0320576801896095,43.6584167480469,44.5386161804199,28.4233818054199,257.708282470703,0.336263597011566,0.0739346519112587,295.417785644531,0.184024453163147,546.841674804688,3.61097502708435,1.0,0.926065325737,0.26092517375946,1.0,-0.299105376005173,154.07633972168,436.423767089844,-0.030228465795517,-176.62174987793,0.73907482624054
-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%2C9H2,20.2759990692139,0.775245487689972,-26.0452938079834,120.063659667969,95.1601943969727,625.730895996094,-118.994132995605,46.3212928771973,-13.0330677032471,0.0405195727944374,18.0620632171631,38.1946868896484,26.9053115844727,155.24006652832,0.237717106938362,0.03609524294734,194.121673583984,0.280326962471008,482.338043212891,5.06328344345093,4.0,0.963904738426208,0.380032330751419,0.0,-0.475215703248978,190.168212890625,310.231872558594,-0.0520489364862442,-237.797988891602,0.619967639446259
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,8.12949466705322,0.276132851839066,-6.87189674377441,135.160537719727,25.1548881530762,115.137466430664,-9.59543323516846,15.0013914108276,-2.07420229911804,0.0269332677125931,0.0,17.2279300689697,10.9320697784424,65.951530456543,0.250435680150986,0.0,25.1574764251709,0.140902906656265,301.838409423828,3.27914810180664,0.0,1.0,0.27610445022583,0.0,-0.105321153998375,83.3389282226562,218.499465942383,-0.0227668080478907,-31.7899684906006,0.72389554977417
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,12.7174320220947,0.556220769882202,-13.9214363098145,175.41731262207,18.478645324707,209.646484375,-12.9558429718018,26.6388683319092,-4.16270923614502,0.0425311736762524,37.8975486755371,14.9431371688843,12.4148626327515,70.9309387207031,0.51909738779068,0.12674155831337,49.7314682006836,0.177729547023773,261.116821289062,3.011714220047,2.0,0.873258411884308,0.206674098968506,1.0,-0.144904404878616,61.7985229492188,237.215835571289,-0.0465577505528927,-43.328498840332,0.793325901031494
-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%2C1-4H3,28.8436965942383,1.60617876052856,-19.8529472351074,468.037658691406,46.3505439758301,1129.76428222656,-84.7289657592773,48.6966438293457,-12.2697505950928,0.0466702543199062,55.2472801208496,44.2842407226562,33.4677619934082,335.612670898438,0.209955886006355,0.0893923044204712,613.501220703125,0.0740679726004601,562.784423828125,0.249239161610603,2.0,0.910607695579529,0.121348194777966,1.0,-0.221824944019318,74.9970321655273,543.03466796875,-0.0321228615939617,-137.094848632812,0.878651797771454
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,16.2315769195557,0.337246179580688,-27.869743347168,-18.904125213623,70.0703811645508,259.651000976562,-49.8432769775391,44.1013221740723,-10.1730432510376,0.0444675087928772,47.6736183166504,19.1599655151367,7.68003511428833,63.169979095459,0.4180548787117,0.130605131387711,44.9348030090332,0.210457667708397,317.347412109375,9.51094245910645,1.0,0.869394898414612,0.525894582271576,0.0,-0.374085426330566,191.962585449219,173.058456420898,-0.076351061463356,-136.549057006836,0.474105417728424
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,10.5765295028687,0.317187011241913,-5.60900402069092,145.960220336914,31.310245513916,147.242126464844,-13.8176097869873,16.1855335235596,-1.87142050266266,0.0316998735070229,0.0,20.7479305267334,10.9320697784424,80.0092620849609,0.139904662966728,0.0,35.3091011047363,0.140554934740067,333.645782470703,2.67716145515442,0.0,1.0,0.281264692544937,0.0,-0.124125681817532,93.8427734375,239.803009033203,-0.016811253502965,-41.4140090942383,0.718735337257385
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,13.5996351242065,0.532828807830811,-17.3829040527344,213.226486206055,31.0347881317139,257.174468994141,-21.1368427276611,30.9825401306152,-6.56385326385498,0.0360156074166298,53.9110565185547,19.3635158538818,13.118483543396,111.549949645996,0.580548107624054,0.142771437764168,75.9732513427734,0.307953417301178,323.692901611328,5.218421459198,1.0,0.857228577136993,0.217658549547195,1.0,-0.148240566253662,82.1887283325195,295.415222167969,-0.0460347533226013,-55.9762229919434,0.782341420650482
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,,,,,24.6883087158203,17.0316905975342,,,,,,,,1.0,,,0.0,,,,,,
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,17.9920177459717,0.539251267910004,-26.2516422271729,143.786346435547,32.990795135498,256.362945556641,-24.9757518768311,44.2436599731445,-8.88967609405518,0.0531312935054302,103.595558166504,13.1831369400024,9.17886257171631,81.6816177368164,0.517098367214203,0.305922657251358,61.8372421264648,0.277611494064331,235.03759765625,9.23042583465576,2.0,0.69407731294632,0.287696003913879,2.0,-0.217800870537758,97.4234085083008,241.209747314453,-0.0775223597884178,-73.7545928955078,0.712303996086121
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,8.74194717407227,0.356433540582657,-4.33478879928589,219.241500854492,30.9040203094482,172.600646972656,-13.9881048202515,13.076735496521,-1.6529757976532,0.0229250155389309,0.0,23.4151020050049,15.3048982620239,114.506912231445,0.1672582924366,0.0,51.8293342590332,0.136309921741486,381.327850341797,0.992084562778473,0.0,1.0,0.212528854608536,0.0,-0.096197061240673,81.0431747436523,300.28466796875,-0.011367617174983,-36.6826210021973,0.787471115589142
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,26.4095497131348,0.417946130037308,-48.4382972717285,-61.5117721557617,105.274108886719,418.726287841797,-102.722099304199,74.8478469848633,-20.7862796783447,0.0615422092378139,167.874771118164,19.1911716461182,5.21282815933228,78.8776168823242,0.366105407476425,0.391198843717575,76.9654998779297,0.222823843359947,261.254241943359,8.92699813842773,0.0,0.608801186084747,0.571670472621918,2.0,-0.55781227350235,245.320404052734,183.808624267578,-0.112875834107399,-239.373458862305,0.428329527378082
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,12.5591621398926,0.492636144161224,-6.83542537689209,204.381088256836,31.621524810791,237.970230102539,-20.1395435333252,19.3945865631104,-2.55400276184082,0.0336128100752831,11.1035661697388,25.6083087921143,14.8716907501221,107.986907958984,0.453236699104309,0.0297171175479889,68.7761611938477,0.200786650180817,362.538543701172,2.73615598678589,1.0,0.970282912254333,0.226501539349556,1.0,-0.144257351756096,84.6305160522461,289.011596679688,-0.0182940438389778,-53.9006233215332,0.773498475551605
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,15.1911792755127,1.26418590545654,-21.4538383483887,329.053009033203,48.5837211608887,798.771423339844,-75.0626907348633,36.6450157165527,-11.0915994644165,0.0293834172189236,83.2801361083984,45.1846199035645,34.1713829040527,218.703598022461,0.204458981752396,0.161083936691284,337.900848388672,0.169215217232704,433.718231201172,0.766309022903442,4.0,0.838916063308716,0.181765899062157,0.0,-0.28083148598671,93.9726791381836,423.025695800781,-0.0414969176054001,-145.189422607422,0.818234086036682
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,17.612096786499,0.293807804584503,-32.787670135498,35.4303894042969,35.8978309631348,149.677032470703,-18.7707633972168,50.3997688293457,-9.3853816986084,0.0615275539457798,125.40845489502,8.81358623504639,3.50641393661499,46.0396842956543,0.5,0.438112258911133,24.0738792419434,0.268515735864639,160.838836669922,5.51423120498657,2.0,0.561887741088867,0.438112258911133,0.0,-0.229086324572563,125.40845489502,160.838836669922,-0.114543162286282,-65.5753402709961,0.561887741088867
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,11.8499031066895,0.499423861503601,-13.977165222168,251.538345336914,19.4685249328613,211.486938476562,-11.4444627761841,25.8270683288574,-5.02852153778076,0.032937727868557,45.6231422424316,27.7371025085449,16.2628974914551,109.963691711426,0.507873058319092,0.126813054084778,64.6415405273438,0.236114040017128,314.143768310547,5.99977827072144,1.0,0.873186945915222,0.15041483938694,0.0,-0.0884205102920532,54.1142768859863,305.652618408203,-0.0388506166636944,-31.8107719421387,0.849585175514221
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,10.3725814819336,0.220072850584984,-23.3299694061279,-55.9985694885254,82.414321899414,195.717086791992,-42.564022064209,33.7025527954102,-8.84103202819824,0.0273714661598206,0.0,18.1111717224121,6.048828125,61.1933250427246,0.252347499132156,0.0,31.6041431427002,0.248479709029198,378.955993652344,1.59412777423859,0.0,1.0,0.573885321617126,0.0,-0.296391040086746,217.477279663086,161.478713989258,-0.0615637972950935,-112.31916809082,0.426114678382874
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,13.9064979553223,0.315778076648712,-27.6529960632324,-65.7416687011719,91.0134353637695,299.298309326172,-68.9555282592773,41.5594940185547,-10.9240293502808,0.035202793776989,19.7036762237549,19.877965927124,6.4820351600647,65.0428695678711,0.397027879953384,0.0498777218163013,49.2791557312012,0.169525042176247,375.3359375,1.08759212493896,1.0,0.95012229681015,0.583208978176117,1.0,-0.441863149404526,230.390640258789,164.648971557617,-0.0700005665421486,-174.553451538086,0.416791051626205
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,12.3822317123413,0.309825927019119,-14.5902156829834,97.8869476318359,18.3302555084229,109.368370056152,-8.13057422637939,26.972448348999,-3.59749937057495,0.0502180568873882,68.0856857299805,8.75596523284912,5.46603488922119,42.4661712646484,0.601848840713501,0.276132017374039,18.8363094329834,0.557863891124725,178.483627319336,15.6608457565308,0.0,0.723867952823639,0.301502168178558,1.0,-0.133734405040741,74.3411865234375,172.228134155273,-0.0591728761792183,-32.9748001098633,0.698497831821442
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,18.6640968322754,0.418541461229324,-33.964038848877,-15.277663230896,61.7641334533691,301.264434814453,-54.1052398681641,52.6281394958496,-11.6805744171143,0.0542702898383141,95.2346649169922,19.4379653930664,6.84403514862061,56.5099906921387,0.4108926653862,0.276917368173599,49.5026245117188,0.248917564749718,248.675384521484,5.30282354354858,1.0,0.723082661628723,0.522211730480194,1.0,-0.457456290721893,179.593856811523,164.316192626953,-0.0987584963440895,-157.323822021484,0.477788299322128
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,18.1664657592773,0.762764096260071,-7.09272289276123,416.976440429688,15.0493154525757,391.515258789062,-12.2822742462158,25.2591896057129,-3.40251159667969,0.0378689989447594,19.7036762237549,34.0362396240234,24.4837608337402,215.080688476562,0.404318630695343,0.0410733968019485,175.534896850586,0.144845172762871,460.015014648438,4.23284339904785,1.0,0.958926618099213,0.0653948411345482,1.0,-0.0533710233867168,31.3711261749268,448.347564697266,-0.0147851714864373,-25.6030769348145,0.934605181217194
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,14.9533596038818,0.606720745563507,-19.3747100830078,190.625839233398,37.4623870849609,312.633148193359,-30.4083728790283,34.328067779541,-7.46229600906372,0.0388241074979305,46.8856620788574,24.2171020507812,15.3048982620239,110.883178710938,0.46796640753746,0.12173143774271,90.0043334960938,0.260540932416916,338.270904541016,3.24496245384216,1.0,0.878268539905548,0.252534598112106,1.0,-0.204983353614807,97.2653503417969,287.891204833984,-0.0503034666180611,-78.95068359375,0.747465431690216
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,20.1444778442383,0.895739793777466,-7.87156915664673,494.290191650391,28.4621047973633,576.077575683594,-27.759256362915,28.0160465240479,-4.64944887161255,0.0341048277914524,19.3796997070312,43.3169975280762,31.0430030822754,320.421295166016,0.338333487510681,0.0328100509941578,312.508758544922,0.121206320822239,571.283813476562,2.79126667976379,1.0,0.967189967632294,0.0815805643796921,1.0,-0.0795660018920898,48.1866645812988,542.476867675781,-0.0133266551420093,-46.9967346191406,0.918419420719147
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,20.4712085723877,0.531627118587494,-21.5166187286377,82.7076950073242,123.612800598145,498.199340820312,-113.983215332031,41.9878273010254,-11.6251802444458,0.0378894060850143,14.2963895797729,30.6271362304688,13.0108633041382,168.298812866211,0.336067259311676,0.026460662484169,155.188125610352,0.137271896004677,525.992065429688,1.75702559947968,0.0,0.973539352416992,0.423459678888321,0.0,-0.390471667051315,228.790374755859,311.498077392578,-0.0398243181407452,-210.967330932617,0.576540291309357
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,10.288969039917,0.464243978261948,-16.8574638366699,116.170150756836,27.028715133667,198.85302734375,-18.0521984100342,27.1464328765869,-5.01902961730957,0.0345576591789722,39.4450454711914,18.0299301147461,10.9320697784424,61.6164474487305,0.565056145191193,0.132484450936317,41.1529846191406,0.317084610462189,258.288330078125,3.48623704910278,1.0,0.867515563964844,0.304909080266953,1.0,-0.203645601868629,90.7816162109375,206.951766967773,-0.056619331240654,-60.6320953369141,0.695090889930725
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,11.2803182601929,0.372578144073486,-15.4138193130493,177.672088623047,32.1573371887207,177.985610961914,-16.0077285766602,26.6941375732422,-5.51119184494019,0.0315490365028381,38.5826835632324,15.4747228622437,11.3652772903442,95.6837692260742,0.662882149219513,0.107908882200718,47.6308059692383,0.237474218010902,318.966064453125,5.45829916000366,1.0,0.89209109544754,0.251541465520859,1.0,-0.12521581351757,89.9383316040039,267.610412597656,-0.0431097000837326,-44.7707595825195,0.748458564281464
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,9.28269004821777,0.148602545261383,-19.0446834564209,-95.3234481811523,90.9132766723633,151.125961303711,-36.0230178833008,28.3273735046387,-7.26373624801636,0.0243381503969431,0.0,19.3271713256836,6.95282793045044,54.5564422607422,0.248176291584969,0.0,21.6171703338623,0.183937773108482,381.404937744141,0.827197074890137,0.0,1.0,0.624963581562042,0.0,-0.247632414102554,238.364181518555,143.040740966797,-0.0499329790472984,-94.4482269287109,0.375036418437958
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,3.78985071182251,0.0257799457758665,-16.2579288482666,-230.095809936523,90.5752716064453,57.1740570068359,-15.8926954269409,20.0477809906006,-5.29756498336792,0.0116308387368917,0.0,18.4767932891846,11.8632068634033,15.5996990203857,0.333333343267441,0.0,2.73718500137329,0.640204966068268,325.845001220703,9.98625659942627,0.0,1.0,0.853075563907623,0.0,-0.149684011936188,277.970397949219,47.8745994567871,-0.0498946718871593,-48.7737884521484,0.146924450993538
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,16.0373916625977,0.268698573112488,-43.2398338317871,-122.360076904297,65.3906478881836,273.892303466797,-58.6068687438965,59.2772254943848,-13.2138986587524,0.0524791479110718,99.4196090698242,11.7823791503906,4.11962080001831,27.9979591369629,0.385570347309113,0.32533073425293,25.0933856964111,0.247555032372475,206.175888061523,0.0,2.0,0.67466926574707,0.70019942522049,2.0,-0.627559065818787,213.977783203125,91.6177139282227,-0.141493678092957,-191.779220581055,0.299800604581833
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,11.6483974456787,0.656253099441528,-10.55579662323,223.885055541992,12.6476411819458,232.39958190918,-9.59201431274414,22.2041931152344,-3.2346408367157,0.0380129106342793,29.4176616668701,21.1303081512451,16.787691116333,81.2533340454102,0.490729004144669,0.0960004106163979,61.6228065490723,0.161214843392372,277.015014648438,3.09563732147217,2.0,0.90399956703186,0.134691268205643,1.0,-0.102150313556194,41.2738037109375,265.158874511719,-0.0344473607838154,-31.3021926879883,0.86530876159668
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,10.1705598831177,0.545334160327911,-7.61155366897583,241.255722045898,26.2862796783447,253.238296508789,-17.5309829711914,17.7821140289307,-2.89018440246582,0.0267850607633591,14.254976272583,27.8490676879883,20.110933303833,117.893531799316,0.487777382135391,0.0375417284667492,78.6261749267578,0.178148671984673,365.455200195312,3.42079973220825,1.0,0.9624582529068,0.182315945625305,1.0,-0.121591106057167,69.2272186279297,310.482940673828,-0.0200456939637661,-46.1693801879883,0.817684054374695
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,19.4087867736816,0.696065485477448,-31.7841091156006,96.625114440918,47.5913352966309,395.900360107422,-52.2517623901367,51.1928939819336,-11.4610109329224,0.0538251809775829,115.568069458008,21.8203449249268,11.6196556091309,82.4333190917969,0.326055943965912,0.320497751235962,90.5056762695312,0.198689684271812,245.021255493164,4.31190967559814,1.0,0.679502248764038,0.366017788648605,1.0,-0.401860386133194,131.98210144043,228.607223510742,-0.0881448984146118,-144.90657043457,0.633982241153717
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,16.9123840332031,0.475167632102966,-25.4488677978516,30.9599056243896,66.7619247436523,335.071533203125,-58.6805686950684,42.3612518310547,-9.70153713226318,0.0443642064929008,72.7040100097656,23.4963436126709,10.4856557846069,78.5643615722656,0.398723244667053,0.190715625882149,69.0543518066406,0.248984649777412,308.512847900391,6.9126033782959,2.0,0.809284389019012,0.459393322467804,1.0,-0.403784930706024,175.128479003906,206.08837890625,-0.066756933927536,-153.929626464844,0.540606677532196
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.38290309906006,0.346545517444611,-3.45711231231689,197.207977294922,23.0393486022949,146.046630859375,-10.0494174957275,12.840015411377,-1.15753555297852,0.0280231144279242,0.0,23.841516494751,13.118483543396,89.0699615478516,0.134284555912018,0.0,38.8509788513184,0.142807096242905,334.827270507812,2.11349511146545,0.0,1.0,0.205507889389992,0.0,-0.0896394550800323,68.8096466064453,266.017639160156,-0.0103250620886683,-30.0137348175049,0.794492125511169
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,13.4456825256348,0.591895580291748,-17.9035949707031,197.251541137695,48.9499626159668,345.42822265625,-39.6274757385254,31.3492774963379,-7.63930749893188,0.0315115004777908,54.6529388427734,21.92551612854,15.9924840927124,133.115478515625,0.385390371084213,0.128085434436798,107.763725280762,0.352478742599487,372.038330078125,2.77124524116516,2.0,0.871914565563202,0.268859177827835,0.0,-0.217655137181282,114.719863891602,311.971405029297,-0.0419591292738914,-92.8715438842773,0.731140851974487
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,12.9123363494873,0.684239029884338,-15.5827646255493,290.196380615234,37.9661521911621,381.950012207031,-31.7643432617188,28.4951019287109,-7.11390018463135,0.0282840486615896,56.0863227844238,26.3526878356934,20.3653125762939,170.447647094727,0.377485722303391,0.122855253517628,142.604858398438,0.308752775192261,400.437286376953,2.27210688591003,2.0,0.877144753932953,0.182167172431946,0.0,-0.152409970760345,83.1636123657227,373.359985351562,-0.0341335348784924,-69.5787506103516,0.817832827568054
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,8.69502353668213,0.215130165219307,-25.2250633239746,-112.170883178711,85.8980941772461,225.746520996094,-53.5409622192383,33.9200859069824,-9.13588619232178,0.0240077991038561,0.0,18.6351718902588,6.88482809066772,45.2726097106934,0.203294321894646,0.0,28.2187747955322,0.203030183911324,362.174957275391,1.30254518985748,0.0,1.0,0.654857337474823,0.0,-0.408177733421326,237.172927856445,125.002044677734,-0.0696488320827484,-147.831756591797,0.345142692327499
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,6.33986663818359,0.154218032956123,-22.9768753051758,-0.132372319698334,51.9757652282715,99.4648895263672,-16.0377864837646,29.3167419433594,-7.40657234191895,0.0196677129715681,0.0,15.3807582855225,9.13924217224121,51.9330940246582,0.464115828275681,0.0,16.0246200561523,0.147976875305176,322.348968505859,3.64346265792847,0.0,1.0,0.500205338001251,0.0,-0.154344737529755,161.240676879883,161.108306884766,-0.0712795034050941,-49.7528686523438,0.499794661998749
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,11.5493726730347,0.411493867635727,-21.8034782409668,101.476181030273,35.2859382629395,200.875091552734,-22.0678863525391,33.3528518676758,-7.00313997268677,0.0359576568007469,74.2903289794922,18.8895511627197,9.9304485321045,67.8794479370117,0.470096230506897,0.231294482946396,42.4519233703613,0.255195647478104,246.903366088867,1.4446005821228,2.0,0.768705487251282,0.342032730579376,0.0,-0.213907852768898,109.858757019043,211.334930419922,-0.0678826496005058,-68.7058563232422,0.657967269420624
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,11.842134475708,0.35086727142334,-10.8777275085449,182.867965698242,12.4938106536865,115.342475891113,-5.25845193862915,22.7198619842529,-2.98101687431335,0.0432119369506836,28.4503860473633,11.8427581787109,8.47524166107178,62.6083641052246,0.838823616504669,0.10381542891264,26.3508949279785,0.210752800107002,245.597381591797,6.10759115219116,1.0,0.89618456363678,0.16635750234127,0.0,-0.0700173079967499,45.589900970459,228.457855224609,-0.0396928153932095,-19.1880855560303,0.833642482757568
-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%2C1-2H3,17.4741058349609,1.15564525127411,-33.0918273925781,265.763366699219,119.325004577637,1043.40539550781,-194.796783447266,50.5659332275391,-21.1506385803223,0.0273396037518978,109.95858001709,46.0374450683594,29.7985534667969,289.187652587891,0.19098873436451,0.172038793563843,472.095703125,0.179609343409538,529.191345214844,0.666519701480865,4.0,0.827961206436157,0.292096227407455,0.0,-0.476843923330307,186.693298339844,452.456665039062,-0.0517747476696968,-304.774780273438,0.707903742790222
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,16.2476062774658,0.573578715324402,-33.200496673584,52.2173347473145,66.4234924316406,396.287536621094,-67.231575012207,49.4481048583984,-12.9988040924072,0.0414983294904232,125.436714172363,23.2115516662598,11.1864490509033,86.8678512573242,0.311341047286987,0.320380359888077,87.9246520996094,0.289427250623703,266.087677001953,2.38474941253662,3.0,0.679619669914246,0.433315336704254,0.0,-0.438586890697479,169.653518676758,221.870864868164,-0.0847980305552483,-171.717468261719,0.566684663295746
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,12.8894958496094,1.2192941904068,-37.4417114257812,176.732070922852,83.1813430786133,913.838928222656,-150.313827514648,50.3312072753906,-18.9344348907471,0.0254882071167231,143.761459350586,31.7538948059082,27.0001049041748,172.555511474609,0.167289659380913,0.284279674291611,311.818481445312,0.197788462042809,361.94287109375,0.149284332990646,7.0,0.715720295906067,0.325261473655701,0.0,-0.587767541408539,164.486129760742,341.218200683594,-0.0740387439727783,-297.236602783203,0.674738526344299
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,11.0551309585571,0.410982996225357,-34.4895706176758,-82.1942749023438,71.5280151367188,368.094268798828,-77.5852203369141,45.5447006225586,-11.7042617797852,0.0325767435133457,67.1413650512695,18.9819641113281,9.6180353164673,43.6348495483398,0.278384417295456,0.197849035263062,47.3299751281738,0.385559141635895,272.215179443359,0.0,1.0,0.802150964736938,0.62110310792923,1.0,-0.673699975013733,210.775405883789,128.581130981445,-0.101632259786129,-228.624496459961,0.378896862268448
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,19.7583408355713,0.401999533176422,-41.4858741760254,-75.4628372192383,106.854675292969,416.308258056641,-104.400901794434,61.244213104248,-17.6768360137939,0.0463709644973278,92.701187133789,21.9159641265869,6.30603504180908,74.7005004882812,0.352715224027634,0.217560961842537,72.9850997924805,0.224617183208466,333.391723632812,4.31308507919312,2.0,0.782439053058624,0.588552117347717,2.0,-0.575036764144897,250.777877807617,175.315032958984,-0.097363442182541,-245.019088745117,0.411447912454605
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,9.81527614593506,0.385589092969894,-7.91795825958252,176.460906982422,7.69327449798584,106.945907592773,-3.42175126075745,17.7332344055176,-1.9038827419281,0.0408202409744263,22.5605621337891,12.3811368942261,9.17886257171631,50.1235122680664,0.741925239562988,0.0938259437680244,22.2935218811035,0.265783756971359,217.890655517578,4.79194021224976,1.0,0.906174063682556,0.133062988519669,1.0,-0.0591826587915421,31.9951572418213,208.4560546875,-0.0329295843839645,-14.2305421829224,0.866937041282654
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,11.6901950836182,0.345473110675812,-22.3497867584229,23.2268009185791,45.8434906005859,202.450393676758,-29.4978122711182,34.039981842041,-7.03201627731323,0.0371548309922218,56.6613159179688,19.9695510864258,8.07244873046875,53.1514434814453,0.560090601444244,0.180086091160774,34.2000885009766,0.338468432426453,257.973297119141,7.29293727874756,0.0,0.819913923740387,0.463089257478714,1.0,-0.297972947359085,145.703903198242,168.930694580078,-0.0710341036319733,-93.7526016235352,0.536910772323608
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,18.1539573669434,0.483377933502197,-29.1227149963379,-9.8908462524414,64.8594360351562,353.279357910156,-64.4990005493164,47.2766723632812,-10.3459491729736,0.0511014051735401,69.9319763183594,19.1667575836182,7.15524196624756,61.3456764221191,0.360040187835693,0.19685086607933,61.0047645568848,0.219104617834091,285.321624755859,4.75494909286499,1.0,0.803149163722992,0.513920843601227,2.0,-0.511064887046814,182.572219848633,172.681365966797,-0.0819772556424141,-181.557632446289,0.486079186201096
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,17.7801513671875,0.573329627513885,-18.1234874725342,141.188034057617,11.9419021606445,173.760360717773,-8.62805652618408,35.903636932373,-4.3586597442627,0.073930598795414,77.019889831543,10.0895509719849,6.9924488067627,45.8973236083984,0.545916140079498,0.320251852273941,33.1609382629395,0.290357887744904,163.477981567383,7.94563579559326,2.0,0.679748117923737,0.206467181444168,2.0,-0.149173095822334,49.6549186706543,190.842956542969,-0.0753582045435905,-35.8758125305176,0.79353278875351
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,16.0542163848877,0.635705828666687,-14.2878608703613,194.989944458008,42.8417854309082,348.740203857422,-36.7976570129395,30.342077255249,-5.80118417739868,0.0395402759313583,44.5318565368652,30.8306884765625,17.4913120269775,122.01197052002,0.453823357820511,0.109678462147713,104.798492431641,0.24506214261055,361.490020751953,4.79240846633911,1.0,0.890321552753448,0.259877532720566,1.0,-0.223213955760002,105.515960693359,300.505889892578,-0.0351898819208145,-90.6297454833984,0.740122437477112
-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%2C1-2H3,16.8726749420166,1.05162179470062,-34.2371482849121,268.879760742188,93.2973709106445,846.448669433594,-134.569885253906,51.1098251342773,-20.0918407440186,0.0287515874952078,129.19987487793,37.6638603210449,27.6121406555176,251.087661743164,0.216476455330849,0.22016079723835,362.162811279297,0.198368266224861,457.643402099609,1.3786895275116,4.0,0.779839217662811,0.270910084247589,0.0,-0.390754163265228,158.981750488281,427.861511230469,-0.0583412125706673,-229.311462402344,0.729089915752411
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,15.0856275558472,1.23016965389252,-18.3410968780518,352.295959472656,60.336597442627,857.549377441406,-91.4750213623047,33.4267234802246,-10.3743944168091,0.0266701802611351,64.6875915527344,45.9614105224609,43.7025871276855,259.608062744141,0.186916083097458,0.114362478256226,393.586212158203,0.299379050731659,500.948913574219,0.395814925432205,4.0,0.885637521743774,0.188584476709366,0.0,-0.285908907651901,106.670265197754,458.966247558594,-0.0324255898594856,-161.720504760742,0.811415493488312
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,13.951621055603,0.575643599033356,-7.71777534484863,228.286026000977,36.6289939880371,301.086181640625,-27.0379638671875,21.6693954467773,-3.14799451828003,0.0342044681310654,10.7080526351929,27.7371025085449,17.2208976745605,129.744323730469,0.467953950166702,0.0262523796409369,95.771728515625,0.102309085428715,397.180786132812,0.669236421585083,0.0,0.973747611045837,0.220161482691765,0.0,-0.162513837218285,89.8014144897461,318.087432861328,-0.0189212709665298,-66.2875747680664,0.779838502407074
-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%29,15.4477043151855,0.598818182945251,-28.2905807495117,25.3687362670898,109.7783203125,547.710144042969,-124.893249511719,43.7382850646973,-13.6197853088379,0.0320874750614166,53.5447654724121,29.869930267334,15.0720701217651,121.99146270752,0.294774770736694,0.111221462488174,138.787963867188,0.19381158053875,427.879974365234,2.35812997817993,3.0,0.888778507709503,0.473652452230453,1.0,-0.538867712020874,228.02799987793,253.396743774414,-0.0587642826139927,-259.424255371094,0.526347577571869
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,10.964165687561,0.241190418601036,-18.5349617004395,-20.1364307403564,186.729064941406,300.022186279297,-93.1963958740234,29.4991283416748,-11.1418647766113,0.0182393509894609,21.1468448638916,22.5147228240967,13.3452768325806,174.624526977539,0.522183895111084,0.0351786687970161,87.1550216674805,0.167834520339966,579.980102539062,3.5272011756897,1.0,0.964821338653564,0.516748905181885,0.0,-0.257909148931503,310.631683349609,290.495239257812,-0.0308336913585663,-155.0361328125,0.483251094818115
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,7.87291574478149,0.247942894697189,-22.0762023925781,66.1995086669922,41.8816833496094,133.604187011719,-17.2486934661865,29.9491176605225,-7.1616382598877,0.0242687594145536,0.0,16.7343444824219,9.58565616607666,63.3571624755859,0.421117931604385,0.0,26.093225479126,0.121619291603565,324.405364990234,2.89763379096985,0.0,1.0,0.397967934608459,0.0,-0.163900434970856,129.102935791016,195.302444458008,-0.0680512860417366,-53.1701812744141,0.602032065391541
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,13.8024435043335,0.320783406496048,-28.5129585266113,104.108543395996,196.025299072266,378.564056396484,-109.072860717773,42.3154029846191,-19.3988990783691,0.0202871579676867,56.1888008117676,25.550687789917,19.4073123931885,266.855926513672,0.662963390350342,0.0825876221060753,148.484619140625,0.115164667367935,624.164978027344,9.18119525909424,1.0,0.917412400245667,0.423489391803741,0.0,-0.235638990998268,288.122619628906,392.231140136719,-0.0419090203940868,-160.31787109375,0.576510608196259
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,19.9142093658447,0.503466367721558,-20.8820247650146,156.888656616211,35.7833442687988,249.936325073242,-25.0360088348389,40.7962341308594,-7.45963907241821,0.0557465329766273,62.5569648742676,14.1479301452637,9.61207008361816,91.8283233642578,0.471571564674377,0.175117865204811,64.2481842041016,0.16896003484726,294.670776367188,5.90563249588013,2.0,0.82488214969635,0.280408084392548,2.0,-0.196189031004906,100.169548034668,257.058197021484,-0.0584557764232159,-70.0841674804688,0.719591915607452
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,13.1193056106567,0.335450202226639,-34.4533462524414,-98.6071701049805,84.2495727539062,335.020599365234,-77.5137786865234,47.5726509094238,-12.5456075668335,0.0360288619995117,56.9333992004395,19.4371719360352,6.88482809066772,48.3434257507324,0.38908514380455,0.15635322034359,44.4783477783203,0.236822351813316,307.199798583984,5.70002698898315,0.0,0.843646764755249,0.635399878025055,1.0,-0.584599375724792,231.370193481445,132.76301574707,-0.0946174263954163,-212.872039794922,0.364600151777267
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,19.2507915496826,0.739335775375366,-33.8895950317383,115.972961425781,52.3971672058105,440.102111816406,-59.6086387634277,53.1403884887695,-13.1104764938354,0.049761850386858,113.899238586426,21.8203449249268,11.6196556091309,97.2622909545898,0.314166814088821,0.294420957565308,110.648582458496,0.191778019070625,272.959197998047,2.91885542869568,1.0,0.705579042434692,0.350109308958054,1.0,-0.398295164108276,135.442733764648,251.415710449219,-0.0876020565629005,-154.083847045898,0.649890720844269
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,12.2096548080444,0.638371169567108,-17.6687259674072,301.963531494141,49.2095489501953,397.063629150391,-39.145923614502,29.8783798217773,-8.81917858123779,0.0244613513350487,57.5795021057129,37.5562400817871,25.8037605285645,199.931823730469,0.330121904611588,0.115357272326946,159.044662475586,0.144771233201027,441.561126708984,1.9850469827652,1.0,0.884642720222473,0.197516575455666,0.0,-0.15712334215641,98.5885467529297,400.552093505859,-0.035398293286562,-78.426643371582,0.802483439445496
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,10.322452545166,0.243419393897057,-15.6134567260742,-7.08674573898315,55.2331924438477,163.61833190918,-27.4819164276123,25.9359092712402,-5.13433456420898,0.0313904695212841,0.0,16.5979652404785,6.72203493118286,52.9027862548828,0.254671931266785,0.0,26.322395324707,0.254047274589539,328.840362548828,1.57392060756683,0.0,1.0,0.51077538728714,0.0,-0.254142194986343,167.96354675293,160.876800537109,-0.0474803559482098,-83.5722122192383,0.489224642515182
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,8.58367919921875,0.425488024950027,-0.576198637485504,297.276062011719,3.9360523223877,142.308792114258,-1.7409383058548,9.15987777709961,-0.185387924313545,0.0266786739230156,0.0,28.2686882019043,17.4913120269775,99.5825729370117,0.106487363576889,0.0,44.0459365844727,0.0676003396511078,321.743103027344,1.46704435348511,0.0,1.0,0.0380226485431194,0.0,-0.0168176330626011,12.2335252761841,309.509582519531,-0.00179086544085294,-5.41095733642578,0.961977362632751
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,60.9994812011719,23.3225193023682,,,,,,,,4.0,,,1.0,,,,,,
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,17.0883350372314,0.397885978221893,-20.3926200866699,94.2868194580078,87.3201675415039,309.7353515625,-57.8287048339844,37.4809532165527,-9.53750610351562,0.0365374200046062,53.9274024963379,26.4611377716064,11.158863067627,131.417541503906,0.398590117692947,0.115304872393608,87.0326690673828,0.126062422990799,413.766632080078,4.55404376983643,1.0,0.884695112705231,0.399200320243835,0.0,-0.264374643564224,186.70361328125,280.990417480469,-0.0436024777591228,-123.646446228027,0.600799679756165
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,13.0481576919556,0.597140967845917,-8.02403259277344,301.194580078125,12.3493804931641,241.935577392578,-8.11310291290283,21.0721893310547,-2.95495319366455,0.0354316420853138,22.590015411377,24.7554817199707,17.9245185852051,123.26815032959,0.502277791500092,0.0613420940935612,80.9827880859375,0.179938569664955,345.6728515625,3.14468169212341,1.0,0.938657879829407,0.0910603553056717,1.0,-0.0598234087228775,33.5341453552246,334.728698730469,-0.0217888727784157,-22.0307388305664,0.90893965959549
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,9.09143543243408,0.169378027319908,-24.0019836425781,-13.9414396286011,51.5951538085938,111.425628662109,-18.2893371582031,33.0934181213379,-7.54472064971924,0.0289225392043591,0.0,12.3071718215942,5.21282815933228,47.2128372192383,0.476484477519989,0.0,16.7359027862549,0.231378927826881,314.33740234375,5.10833883285522,0.0,1.0,0.522175908088684,0.0,-0.185099765658379,164.139419555664,150.197967529297,-0.0763573944568634,-58.1837768554688,0.477824091911316
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,20.3314876556396,0.73767077922821,-29.1922512054443,147.863128662109,52.5064163208008,439.510070800781,-56.796085357666,49.523738861084,-11.8612480163574,0.0500387437641621,124.02074432373,24.9139308929443,13.8060703277588,112.585411071777,0.332659155130386,0.305233031511307,121.783416748047,0.201584324240685,282.294189453125,7.25553846359253,1.0,0.694766938686371,0.31804370880127,1.0,-0.344027251005173,129.22590637207,277.089019775391,-0.0718463659286499,-139.783401489258,0.68195629119873
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,17.0662651062012,0.586142182350159,-35.2649383544922,9.10396766662598,69.5564193725586,432.184265136719,-79.6200408935547,52.3312034606934,-13.3145618438721,0.0452016964554787,102.88402557373,24.2035503387451,11.8164491653442,72.9936904907227,0.311620384454727,0.272498548030853,83.5546264648438,0.190625265240669,274.674072265625,3.4073531627655,1.0,0.727501451969147,0.48794361948967,1.0,-0.55854070186615,184.227066040039,193.331024169922,-0.0934026762843132,-210.881561279297,0.512056350708008
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,23.5351867675781,0.782362282276154,-27.092903137207,82.8752212524414,95.0146102905273,639.452331542969,-126.755706787109,50.6280899047852,-12.9863348007202,0.0491005778312683,106.267768859863,31.953929901123,13.8060703277588,134.738861083984,0.269535571336746,0.221702456474304,179.750457763672,0.225494459271431,373.058288574219,0.085097961127758,1.0,0.778297543525696,0.4135502576828,1.0,-0.551703095436096,198.22541809082,281.100646972656,-0.0565229058265686,-264.445678710938,0.5864497423172
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,14.1343145370483,0.363502353429794,-14.997802734375,109.826072692871,57.5844535827637,227.251419067383,-32.8226585388184,29.132116317749,-5.97951173782349,0.035451665520668,32.0671997070312,20.216344833374,10.6616563796997,101.371284484863,0.604933142662048,0.0804309025406837,57.7807884216309,0.138233885169029,366.625335693359,0.965093851089478,0.0,0.919569075107574,0.362267196178436,0.0,-0.206489279866219,144.433227539062,254.259307861328,-0.0376174636185169,-82.3257369995117,0.637732803821564
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,15.4239950180054,0.420988202095032,-10.1172389984131,139.616760253906,33.6402740478516,201.723022460938,-20.051887512207,25.5412330627441,-3.42390537261963,0.0455760955810547,20.9701309204102,19.4211368560791,9.17886257171631,80.8897857666016,0.507396936416626,0.0619642809033394,48.2158012390137,0.208197668194771,317.452758789062,6.50333166122437,1.0,0.93803572654724,0.293724417686462,1.0,-0.175079688429832,99.4030685424805,239.019836425781,-0.0298952553421259,-59.2509765625,0.706275582313538
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,19.9130172729492,0.801981031894684,-37.9298973083496,63.7938270568848,58.3711929321289,514.130737304688,-80.0153427124023,57.8429145812988,-14.225926399231,0.0530931130051613,158.207366943359,22.6223430633545,11.6196556091309,82.297607421875,0.262844502925873,0.421820640563965,112.81371307373,0.215590640902519,216.851013183594,0.0406802073121071,2.0,0.578179359436035,0.41495481133461,2.0,-0.568820834159851,155.632278442383,219.426116943359,-0.101130641996861,-213.341033935547,0.585045218467712
-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%29,22.1915264129639,0.943747878074646,-21.2608013153076,253.286422729492,55.1927490234375,596.72119140625,-68.3002090454102,43.4523277282715,-10.2520589828491,0.0460209622979164,104.905120849609,35.159481048584,21.8205184936523,177.328659057617,0.262967467308044,0.217553064227104,219.44157409668,0.228908434510231,377.299621582031,2.49800491333008,2.0,0.782446920871735,0.237366303801537,1.0,-0.293737292289734,114.459159851074,367.745574951172,-0.0440908186137676,-141.641510009766,0.762633681297302
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,14.2298431396484,0.500527024269104,-21.8080902099609,94.9569549560547,44.1603698730469,274.102844238281,-34.7395553588867,36.0379333496094,-7.59870576858521,0.0408392809331417,64.7538299560547,21.9831371307373,10.1368627548218,77.246711730957,0.384555906057358,0.18584181368351,60.7675285339355,0.202815592288971,283.681365966797,1.10344195365906,2.0,0.814158201217651,0.363738000392914,1.0,-0.286141097545624,126.739120483398,221.696075439453,-0.0625886544585228,-99.7016220092773,0.636261999607086
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,19.5630550384521,0.779422223567963,-19.4184913635254,171.863372802734,48.298770904541,448.064453125,-52.9904327392578,38.9815483093262,-7.93039083480835,0.0479024350643158,67.6014175415039,25.8787231445312,14.2392768859863,118.486701965332,0.284440249204636,0.165529996156693,129.996292114258,0.267242729663849,340.792358398438,2.00025272369385,3.0,0.834469974040985,0.289586186408997,1.0,-0.317716121673584,118.265197753906,290.128570556641,-0.0475484505295753,-129.753280639648,0.710413813591003
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,17.6564540863037,0.311940222978592,-35.7312278747559,-81.3017349243164,116.855857849121,339.387268066406,-89.2239608764648,53.3876800537109,-15.882266998291,0.0397227145731449,47.1609992980957,20.6731719970703,7.00682783126831,80.7178344726562,0.389370679855347,0.106100745499134,61.6311836242676,0.198769107460976,397.331634521484,8.82018947601318,1.0,0.893899261951447,0.591454565525055,0.0,-0.45159837603569,262.897186279297,181.595443725586,-0.0803865492343903,-200.732147216797,0.408545464277267
-InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,40.8579635620117,7.38203477859497,,,,,,,,2.0,,,0.0,,,,,,
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,11.8157787322998,0.397734045982361,-8.83710384368896,221.107421875,20.455114364624,164.594604492188,-9.87163162231445,20.6528835296631,-3.01396751403809,0.0346444584429264,19.9098434448242,15.4747228622437,11.3652772903442,95.8656311035156,0.679154396057129,0.0583766624331474,46.264720916748,0.245661273598671,321.1484375,4.94542264938354,1.0,0.941623330116272,0.175850957632065,1.0,-0.0848656222224236,59.9754257202148,281.082855224609,-0.025910833850503,-28.9441204071045,0.824149012565613
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,16.5234489440918,0.383876889944077,-27.6949710845947,7.80312728881836,70.1829986572266,284.783569335938,-52.7950630187988,44.2184181213379,-10.4846611022949,0.0436462759971619,47.1609992980957,19.1599655151367,7.68003511428833,73.137077331543,0.39520263671875,0.124574594199657,55.0172653198242,0.202089697122574,331.415374755859,7.14352416992188,1.0,0.875425398349762,0.489694118499756,0.0,-0.368371725082397,185.386627197266,193.189758300781,-0.0731555670499802,-139.456832885742,0.510305881500244
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,7.21586751937866,0.213676929473877,-18.5719184875488,-29.0571804046631,61.0746459960938,156.875762939453,-28.5771999359131,25.787784576416,-6.22664165496826,0.0215224362909794,0.0,20.680757522583,7.39924192428589,51.3325881958008,0.273102194070816,0.0,24.0188331604004,0.208355635404587,335.271881103516,1.16634571552277,0.0,1.0,0.543333768844604,0.0,-0.254229187965393,182.164535522461,153.107345581055,-0.0553936026990414,-85.2359008789062,0.456666231155396
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,9.87772655487061,0.299190372228622,-36.6571426391602,-89.1907501220703,107.690521240234,319.986236572266,-81.7284317016602,46.5348701477051,-15.4558963775635,0.0234272573143244,44.9396476745605,24.7559642791748,7.68403482437134,70.0846710205078,0.38729339838028,0.106584511697292,53.1886253356934,0.212869361042976,376.694305419922,0.321333825588226,1.0,0.89341551065445,0.605767965316772,0.0,-0.459729135036469,255.412353515625,166.221603393555,-0.0869406834244728,-193.837417602539,0.394232004880905
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,14.1906509399414,0.593464434146881,-14.4645748138428,346.998626708984,30.4244594573975,325.870391845703,-20.868968963623,28.6552257537842,-6.87183046340942,0.0298700202256441,46.3351135253906,31.7378597259521,22.8221397399902,195.276580810547,0.436604499816895,0.0975311696529388,133.945556640625,0.188902601599693,428.744934082031,5.47141408920288,1.0,0.902468800544739,0.13479982316494,0.0,-0.092462882399559,64.0407028198242,411.039337158203,-0.0304466057568789,-43.9272689819336,0.865200161933899
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,23.6006622314453,0.622463226318359,-37.7820777893066,20.0206832885742,66.7003936767578,443.668426513672,-78.8326721191406,61.3827438354492,-14.1829471588135,0.062870018184185,136.494247436523,19.6915512084961,7.65244913101196,74.2159194946289,0.304292470216751,0.363608241081238,87.715217590332,0.185684844851494,238.893966674805,3.73803353309631,2.0,0.636391758918762,0.473333358764648,3.0,-0.559428989887238,177.68376159668,197.704452514648,-0.100648015737534,-210.003067016602,0.526666641235352
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,15.5312938690186,0.249603405594826,-27.5654792785645,-41.8556594848633,53.0971946716309,176.777069091797,-30.7127113342285,43.0967712402344,-8.42451477050781,0.0508192554116249,61.2741394042969,8.74917221069336,4.37282800674438,40.3053398132324,0.662332355976105,0.200492382049561,23.313591003418,0.364921301603317,244.344146728516,8.98503398895264,1.0,0.799507617950439,0.568477034568787,1.0,-0.32882097363472,173.736968994141,131.881317138672,-0.090195782482624,-100.493698120117,0.431522965431213
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,13.9713354110718,0.72414368391037,-25.4769134521484,92.992446899414,58.4855194091797,458.387756347656,-68.4510803222656,39.4482498168945,-9.97809982299805,0.0356727764010429,76.8932037353516,24.9139308929443,13.8060703277588,94.90625,0.307228475809097,0.196330115199089,111.077682495117,0.252720803022385,314.759399414062,1.90745484828949,2.0,0.80366986989975,0.381281971931458,1.0,-0.446250051259995,149.330078125,242.322525024414,-0.0650497749447823,-174.774993896484,0.618718028068542
-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%2Fs1,22.562162399292,1.11503005027771,-14.5210227966309,405.302612304688,51.575553894043,765.854675292969,-67.8202667236328,37.0831871032715,-8.45722675323486,0.0387391373515129,59.2656478881836,58.6729621887207,37.1690368652344,287.62890625,0.293146342039108,0.101758860051632,378.223175048828,0.160423412919044,523.14697265625,5.43690633773804,1.0,0.89824116230011,0.152048572897911,1.0,-0.199939206242561,88.5550079345703,493.857604980469,-0.0249325335025787,-116.447113037109,0.847951412200928
-InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,31.6251010894775,17.9448986053467,,,,,,,,0.0,,,0.0,,,,,,
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,18.3784999847412,0.831372082233429,-12.580810546875,263.164398193359,13.7250537872314,322.93017578125,-12.9160451889038,30.9593105316162,-4.31719589233398,0.0535570830106735,39.9964027404785,23.8618946075439,18.3781051635742,104.03182220459,0.349363148212433,0.116554163396358,97.8997802734375,0.129669025540352,303.160797119141,2.40384030342102,3.0,0.883445858955383,0.116554163396358,2.0,-0.109684005379677,39.9964027404785,303.160797119141,-0.0366619452834129,-37.638858795166,0.883445858955383
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.881665885448456,0.00896261911839247,-39.4934692382812,-345.631042480469,124.363464355469,241.051620483398,-84.4444580078125,40.3751335144043,-14.0202903747559,0.0024835467338562,0.0,20.1200008392334,2.51999998092651,1.66348934173584,0.183313235640526,0.0,1.12953150272369,0.289203733205795,355.002746582031,0.545704007148743,0.0,1.0,0.98680055141449,0.0,-0.670050799846649,350.31689453125,4.6858491897583,-0.111248344182968,-237.869873046875,0.0131994727998972
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,17.3161602020264,0.643103897571564,-18.0798721313477,129.19450378418,82.9755401611328,482.836364746094,-83.9805755615234,35.3960342407227,-8.62514781951904,0.0362978093326092,42.7594337463379,28.9655151367188,15.9924840927124,144.608810424805,0.3036068379879,0.089631512761116,146.360382080078,0.285148501396179,434.298583984375,2.18807864189148,2.0,0.910368502140045,0.364592462778091,0.0,-0.3690085709095,173.931762695312,303.126251220703,-0.0378986857831478,-176.038497924805,0.635407507419586
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,13.3207912445068,0.336089253425598,-25.3684539794922,47.5237731933594,25.4220485687256,141.528121948242,-14.3631963729858,38.6892471313477,-6.35471677780151,0.0531774908304214,68.1057891845703,9.83596515655518,5.88603496551514,37.326602935791,0.697343468666077,0.271882861852646,21.0891456604004,0.371335417032242,182.391021728516,11.9441738128662,1.0,0.728117167949677,0.405140966176987,1.0,-0.228900477290154,101.486518859863,149.010284423828,-0.101272568106651,-57.3388404846191,0.594859063625336
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,11.0608911514282,0.235653400421143,-6.33160638809204,76.5774993896484,28.8726940155029,104.354988098145,-10.6987447738647,17.3924980163574,-1.78312420845032,0.0392755679786205,0.0,14.5607576370239,6.559241771698,50.4386558532715,0.16666667163372,0.0,18.6899890899658,0.16666667163372,281.622711181641,5.8033504486084,0.0,1.0,0.364042401313782,0.0,-0.134895518422127,102.522605895996,179.10009765625,-0.0224825851619244,-37.9896392822266,0.635957598686218
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,11.8109512329102,0.174479395151138,-33.4919586181641,-188.477172851562,109.333671569824,263.14404296875,-75.1616744995117,45.3029136657715,-12.8201065063477,0.0308555886149406,58.7474212646484,22.512378692627,7.14962100982666,37.1880798339844,0.518916308879852,0.153475046157837,25.5650272369385,0.316302448511124,324.0341796875,9.75417709350586,0.0,0.846524953842163,0.746194124221802,1.0,-0.512972772121429,285.62939453125,97.152214050293,-0.0874962657690048,-196.356552124023,0.253805875778198
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,19.5412349700928,0.521945893764496,-19.4404296875,94.7380142211914,78.0882034301758,383.388458251953,-67.2178421020508,38.9816627502441,-8.65856075286865,0.0438744984567165,39.8134536743164,30.3499298095703,11.8900699615479,120.283515930176,0.33417209982872,0.0893902108073235,103.539306640625,0.224007546901703,405.575958251953,5.02289628982544,1.0,0.910609781742096,0.393645852804184,0.0,-0.338847935199738,175.325698852539,270.063720703125,-0.0436481609940529,-150.919281005859,0.606354117393494
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,11.8295679092407,0.654203653335571,-14.8404893875122,259.942932128906,48.5693855285645,393.282745361328,-40.8451309204102,26.6700572967529,-6.9402551651001,0.0252954084426165,45.8656005859375,26.3526878356934,20.3653125762939,170.133453369141,0.375631362199783,0.0980753526091576,143.076202392578,0.310881644487381,421.791137695312,1.17321705818176,2.0,0.901924669742584,0.222079366445541,0.0,-0.186760872602463,103.856910705566,363.799835205078,-0.0317337214946747,-87.3399810791016,0.777920663356781
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,7.56368350982666,0.361376225948334,-6.10013055801392,229.959121704102,31.5220108032227,178.029678344727,-14.3474464416504,13.6638145446777,-2.38600206375122,0.0193375591188669,0.0,28.9822731018066,21.9577255249023,121.468109130859,0.32842031121254,0.0,55.2869911193848,0.0535108782351017,391.139495849609,1.13997077941895,0.0,1.0,0.206039518117905,0.0,-0.0937802195549011,80.5901947021484,310.54931640625,-0.0155957927927375,-36.6811485290527,0.793960452079773
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,22.7994689941406,1.10741257667542,-32.3832740783691,191.934280395508,66.9540863037109,747.809326171875,-105.56901550293,55.1827430725098,-15.35862159729,0.0480721183121204,122.333297729492,29.2427234649658,17.1132774353027,157.983978271484,0.199860855937004,0.257936745882034,249.099258422852,0.186783105134964,351.943054199219,1.40977835655212,5.0,0.742063283920288,0.297655642032623,1.0,-0.469324797391891,141.171035766602,333.105316162109,-0.0682793334126472,-222.589660644531,0.702344357967377
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,12.8399753570557,0.614093422889709,-22.3655624389648,170.637252807617,28.1931972503662,275.467346191406,-23.0017890930176,35.2055358886719,-7.55149030685425,0.0380286872386932,104.21492767334,20.1655158996582,14.0764837265015,85.8070220947266,0.406344592571259,0.308657675981522,70.0067825317383,0.317272663116455,233.424255371094,1.55653631687164,2.0,0.691342353820801,0.247308269143105,1.0,-0.201769694685936,83.5009613037109,254.138214111328,-0.0662410110235214,-68.1253509521484,0.752691745758057
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,8.5433578491211,0.513985335826874,-11.2386121749878,209.942092895508,13.6586685180664,182.082641601562,-8.26886653900146,19.7819690704346,-3.38020944595337,0.028405187651515,37.4670333862305,20.6971015930176,15.3048982620239,76.8024291992188,0.643463611602783,0.124571412801743,46.495677947998,0.347709894180298,263.300476074219,3.90756392478943,1.0,0.875428557395935,0.150989413261414,1.0,-0.091407984495163,45.412712097168,255.354797363281,-0.0373664423823357,-27.4925518035889,0.849010586738586
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,18.0347881317139,0.542688131332397,-14.6723642349243,267.500030517578,26.8669261932373,261.417938232422,-17.498607635498,32.7071495056152,-5.88911437988281,0.0449325554072857,75.3277587890625,20.6971015930176,15.3048982620239,134.234649658203,0.607556700706482,0.187674447894096,87.4279174804688,0.322004318237305,326.046844482422,14.1043224334717,1.0,0.812325537204742,0.166770100593567,1.0,-0.108618468046188,66.9372863769531,334.437316894531,-0.0365552864968777,-43.5966949462891,0.833229899406433
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,9.90163612365723,0.473302066326141,-14.9648857116699,167.667434692383,25.1053237915039,201.340118408203,-15.6453838348389,24.8665218353271,-4.8348536491394,0.0306476373225451,56.5098495483398,13.978343963623,11.6196556091309,79.2752990722656,0.507239401340485,0.174909815192223,49.403564453125,0.414494305849075,266.570068359375,2.65919852256775,2.0,0.825090169906616,0.240517094731331,0.0,-0.149887815117836,77.7062377929688,245.373672485352,-0.046319454908371,-48.4257392883301,0.75948292016983
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,5.79889154434204,0.317441016435623,-14.3708896636963,143.909881591797,17.8774108886719,114.206687927246,-7.44413280487061,20.1697807312012,-3.94153785705566,0.0211428217589855,45.6516189575195,16.2699298858643,11.8900699615479,57.3479118347168,0.718521237373352,0.166446313261986,23.8796043395996,0.317218124866486,228.620727539062,0.418995469808578,1.0,0.833553671836853,0.237651482224464,0.0,-0.0989577993750572,65.1812362670898,209.091125488281,-0.0523964203894138,-27.1413898468018,0.762348532676697
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,,,,36.5766868591309,27.2673110961914,,,,,,,,6.0,,,2.0,,,,,,
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,12.5561676025391,0.497206091880798,-32.3798904418945,4.72979879379272,81.2725830078125,398.625518798828,-79.8867340087891,44.9360580444336,-13.1313648223877,0.0309615451842546,70.4212265014648,23.0555515289307,11.7824487686157,83.1907043457031,0.320595443248749,0.173647731542587,81.7721481323242,0.298031270503998,335.119506835938,0.337416529655457,2.0,0.82635223865509,0.494168519973755,0.0,-0.485742032527924,200.405471801758,205.135269165039,-0.079843744635582,-196.988174438477,0.505831480026245
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,14.3391351699829,0.616748571395874,-13.361008644104,264.052276611328,30.7385749816895,310.682281494141,-23.1271324157715,27.7001438140869,-5.51718664169312,0.0347251817584038,52.9524688720703,26.8842735290527,19.6777267456055,139.774169921875,0.525565028190613,0.128235355019569,105.163497924805,0.278763711452484,359.979431152344,7.44952392578125,1.0,0.871764659881592,0.180271416902542,1.0,-0.135632872581482,74.4398193359375,338.492065429688,-0.0323564484715462,-56.007137298584,0.81972861289978
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,12.7449083328247,0.660003006458282,-14.845703125,364.156646728516,49.991813659668,433.420318603516,-39.6146049499512,27.590612411499,-8.11995506286621,0.0233014989644289,45.1389999389648,37.9250335693359,27.1949672698975,249.169692993164,0.377928704023361,0.0825275704264641,197.447494506836,0.163515761494637,501.817596435547,0.611939668655396,1.0,0.917472422122955,0.167106434702873,0.0,-0.132418781518936,91.3999633789062,455.556610107422,-0.0271423794329166,-72.4273223876953,0.832893550395966
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,14.3270902633667,0.61459082365036,-15.7530469894409,198.591293334961,35.761547088623,311.732116699219,-28.9881134033203,30.0801372528076,-6.0581841468811,0.0372546166181564,58.3921699523926,30.8306884765625,17.4913120269775,112.134239196777,0.444610953330994,0.151836678385735,90.895393371582,0.268674403429031,326.180053710938,5.79503726959229,0.0,0.848163306713104,0.241802349686623,1.0,-0.196003645658493,92.990463256836,291.581756591797,-0.0409625209867954,-75.377555847168,0.758197665214539
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,12.0797433853149,0.327459514141083,-18.4040832519531,32.2878150939941,66.1949768066406,229.611190795898,-39.9601974487305,30.4838256835938,-7.00010681152344,0.0317590273916721,0.0,24.0211372375488,10.2588634490967,78.4758529663086,0.278834581375122,0.0,47.3738403320312,0.122726194560528,380.356201171875,0.416833907365799,0.0,1.0,0.457555800676346,0.0,-0.276214599609375,174.0341796875,206.322006225586,-0.0483864434063435,-105.059936523438,0.542444169521332
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,16.0393733978271,0.241554498672485,-32.0403175354004,-149.993789672852,119.93212890625,315.781494140625,-90.071174621582,48.0796890258789,-13.47203540802,0.0381461717188358,98.227798461914,26.9223785400391,11.1196212768555,56.8640403747559,0.477038651704788,0.233613535761833,42.7059097290039,0.29011145234108,322.243560791016,3.7223584651947,1.0,0.766386449337006,0.678363859653473,1.0,-0.509463369846344,285.232574462891,135.238784790039,-0.0762009471654892,-214.214767456055,0.321636140346527
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,22.444803237915,0.494506686925888,-36.2515754699707,-41.2573890686035,90.7214050292969,446.794586181641,-99.8784637451172,58.6963768005371,-14.7120332717896,0.0553057081997395,74.7815246582031,18.9819641113281,9.6180353164673,73.9778518676758,0.274702072143555,0.18426738679409,81.4448852539062,0.380970895290375,331.050048828125,6.17022562026978,1.0,0.815732598304749,0.550830662250519,1.0,-0.6064293384552,223.544479370117,182.287078857422,-0.0893266499042511,-246.108169555664,0.449169307947159
-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%2C1-2H3,11.5501804351807,0.585958778858185,-31.9595336914062,36.5536499023438,106.344146728516,522.504333496094,-115.80436706543,43.5097160339355,-15.334831237793,0.024071890860796,30.8639965057373,31.8115158081055,15.6304836273193,123.883323669434,0.328552484512329,0.0643240809440613,134.90380859375,0.200098872184753,448.956237792969,1.61128127574921,0.0,0.935675919055939,0.461909025907516,1.0,-0.502999782562256,221.63330078125,258.186950683594,-0.066607303917408,-241.349472045898,0.538091003894806
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,,,,,,,,,30.6483097076416,16.6116905212402,,,,,,,,2.0,,,1.0,,,,,,
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,15.66734790802,0.53887677192688,-14.4284391403198,155.353485107422,10.6691837310791,159.869537353516,-7.01573467254639,30.0957870483398,-3.50786733627319,0.064442403614521,43.8841209411621,11.0543441772461,7.42565584182739,48.4389953613281,0.5,0.180502668023109,31.8520259857178,0.179841175675392,199.237609863281,5.37887144088745,2.0,0.819497346878052,0.180502668023109,2.0,-0.118693128228188,43.8841209411621,199.237609863281,-0.0593465641140938,-28.8568782806396,0.819497346878052
-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%2C1-2H3,14.9778957366943,0.55773788690567,-54.9335289001465,-146.355987548828,195.590866088867,842.30810546875,-296.024841308594,69.9114227294922,-30.5723571777344,0.0269128307700157,84.8307495117188,44.7255172729492,14.7984838485718,114.138832092285,0.235388368368149,0.152426987886429,172.747985839844,0.143682554364204,471.702911376953,2.11055874824524,0.0,0.847572982311249,0.631488919258118,2.0,-0.95575213432312,351.44482421875,205.088836669922,-0.0987065657973289,-531.908203125,0.368511110544205
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,5.77223300933838,0.174814119935036,-17.5823593139648,19.136323928833,40.0230522155762,96.040184020996,-13.134349822998,23.3545913696289,-5.14554977416992,0.0197237376123667,0.0,17.6575508117676,11.2224493026733,45.6233787536621,0.486536622047424,0.0,14.9722061157227,0.162756025791168,292.654113769531,0.0,0.0,1.0,0.467305570840836,0.0,-0.153355479240417,136.758895874023,155.895217895508,-0.0600789748132229,-44.8801116943359,0.532694458961487
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,15.4034910202026,0.316492974758148,-25.9780750274658,17.9778614044189,85.9960556030273,257.346374511719,-52.2191581726074,41.3815650939941,-11.0096549987793,0.0363456457853317,54.0746650695801,21.3607578277588,7.63924217224121,93.6151809692383,0.421857237815857,0.127593070268631,56.8456954956055,0.254720419645309,369.730987548828,11.7515707015991,1.0,0.872406959533691,0.478789955377579,0.0,-0.290734350681305,202.91389465332,220.891754150391,-0.0612971410155296,-123.214866638184,0.521210014820099
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,14.8153009414673,0.11771234869957,-27.5260772705078,-116.028602600098,81.8421478271484,123.385856628418,-28.7940502166748,42.3413772583008,-9.6534824371338,0.0422445610165596,0.0,10.7267932891846,2.35320711135864,41.1505508422852,0.384534329175949,0.0,14.4777603149414,0.531400680541992,350.703155517578,26.1707324981689,0.0,1.0,0.665422797203064,0.0,-0.234111845493317,233.365875244141,117.337272644043,-0.078488253057003,-82.1037673950195,0.334577172994614
-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%29,22.0866641998291,1.02959442138672,-15.5789012908936,277.180236816406,48.3031311035156,624.629943847656,-63.0013275146484,37.6655654907227,-7.46079683303833,0.0461191982030869,79.764274597168,33.8326873779297,22.707311630249,181.045837402344,0.249498307704926,0.166555911302567,236.136413574219,0.217183887958527,399.1396484375,1.02452111244202,3.0,0.833444118499756,0.210609763860703,1.0,-0.274696379899979,100.861839294434,378.042083740234,-0.0325303263962269,-131.553161621094,0.78939026594162
-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%2C1-2H3,17.294979095459,0.90800130367279,-27.9137554168701,118.181114196777,138.591262817383,890.658020019531,-209.614761352539,45.2087364196777,-16.4377822875977,0.0293694008141756,19.4517688751221,39.7507247924805,26.6932773590088,208.185455322266,0.203916251659393,0.0330319441854954,314.873718261719,0.197927236557007,569.425720214844,0.436139136552811,3.0,0.966968059539795,0.399655610322952,0.0,-0.604466080665588,235.348205566406,353.529296875,-0.0474016331136227,-355.956481933594,0.60034441947937
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,14.9275779724121,0.537687540054321,-25.8141956329346,111.437606811523,57.9291038513184,337.068206787109,-48.7385520935059,40.7417755126953,-10.3419065475464,0.0372603870928288,75.7544174194336,25.0767230987549,12.3232774734497,102.574203491211,0.359585016965866,0.189088866114616,86.3006286621094,0.192894145846367,324.874237060547,0.800746440887451,2.0,0.810911118984222,0.360921561717987,1.0,-0.303660750389099,144.595520019531,256.033111572266,-0.0644342228770256,-121.65518951416,0.639078438282013
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,12.6336345672607,0.422205984592438,-17.8089256286621,182.513214111328,22.9653606414795,175.146713256836,-12.4072093963623,30.4425601959229,-5.77349519729614,0.0389697141945362,67.4321899414062,14.5099296569824,10.9320697784424,82.134521484375,0.731956720352173,0.208001345396042,44.3737983703613,0.388215303421021,256.758941650391,10.4345626831055,1.0,0.791998624801636,0.2185098528862,1.0,-0.11805160343647,70.8389511108398,253.352172851562,-0.0549334138631821,-38.2712821960449,0.7814901471138
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,10.2342548370361,0.409510433673859,-15.0121803283691,228.046768188477,62.9058456420898,271.360900878906,-35.0805625915527,25.2464351654053,-7.30492067337036,0.0210321899503469,0.0,31.8822746276855,24.2377262115479,173.873306274414,0.287921130657196,0.0,96.9635391235352,0.0693169757723808,486.599578857422,0.467697203159332,0.0,1.0,0.265673071146011,0.0,-0.148157298564911,129.276412963867,357.323181152344,-0.0308511983603239,-72.0932846069336,0.734326899051666
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,12.5604085922241,0.275015950202942,-10.9693813323975,108.368156433105,33.5376968383789,130.855651855469,-13.7668266296387,23.5297889709473,-3.49682569503784,0.0394014231860638,27.6852855682373,13.2339649200439,6.78603506088257,68.0833587646484,0.643164932727814,0.0868474617600441,27.9474124908447,0.203332528471947,291.095306396484,5.75311088562012,1.0,0.913152515888214,0.330027043819427,0.0,-0.135472178459167,105.206214904785,213.574371337891,-0.0344104431569576,-43.1859016418457,0.669972956180573
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,13.4654340744019,0.463726729154587,-9.24470901489258,244.532669067383,20.2337913513184,197.024780273438,-11.1457958221436,22.7101440429688,-3.30658936500549,0.0376472547650337,22.3543949127197,18.5683097839355,13.5516910552979,107.696701049805,0.59903472661972,0.0624994039535522,59.3247909545898,0.214601278305054,335.3193359375,6.47548055648804,1.0,0.937500596046448,0.158162385225296,1.0,-0.0871238335967064,56.5705261230469,301.103210449219,-0.0258467644453049,-31.1619071960449,0.841837644577026
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.24382209777832,0.17668604850769,-30.9412021636963,-85.3328552246094,50.9726676940918,142.162734985352,-25.9300098419189,36.1850242614746,-8.64684391021729,0.0187640897929668,0.0,15.1539649963379,6.72603511810303,27.1255054473877,0.336679548025131,0.0,13.7988586425781,0.192337721586227,279.460510253906,0.0,0.0,1.0,0.65267425775528,0.0,-0.332018136978149,182.396682739258,97.0638275146484,-0.110717616975307,-92.7859573364258,0.34732574224472
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,19.0305004119873,0.52261209487915,-16.4711742401123,177.94270324707,47.6949081420898,299.206420898438,-34.7738800048828,35.5016746520996,-6.75949716567993,0.0463724881410599,74.6073760986328,24.6435165405273,13.118483543396,120.71964263916,0.49431374669075,0.181799203157425,88.0154800415039,0.298709332942963,335.776031494141,11.346043586731,0.0,0.818200826644897,0.283199459314346,1.0,-0.206477880477905,116.220359802246,294.163055419922,-0.0401360616087914,-84.7350997924805,0.716800570487976
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,19.0022220611572,0.629752218723297,-42.5699005126953,-37.1114768981934,105.441566467285,606.527282714844,-145.005706787109,61.5721206665039,-18.7749919891357,0.0430851168930531,103.369209289551,26.240758895874,11.9792423248291,89.0739517211914,0.259337365627289,0.234376490116119,122.496574401855,0.158669963479042,337.669921875,3.88919591903687,1.0,0.765623509883881,0.542072772979736,1.0,-0.745471119880676,239.075302124023,201.963821411133,-0.0965218171477318,-328.781921386719,0.457927227020264
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,17.2285041809082,0.320532917976379,-43.229175567627,-110.467483520508,94.8834915161133,345.519714355469,-85.4027862548828,60.4576797485352,-16.5946617126465,0.0448803342878819,104.47437286377,20.5823783874512,4.77962112426758,52.4776268005371,0.396290302276611,0.272156268358231,47.2340888977051,0.242146223783493,279.402069091797,3.39083576202393,1.0,0.727843761444092,0.643884181976318,1.0,-0.579547643661499,247.171966552734,136.704467773438,-0.112612217664719,-222.474670410156,0.356115818023682
-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%29,18.1137619018555,0.538658618927002,-31.8030891418457,57.3576278686523,114.026565551758,490.78173828125,-110.359794616699,49.9168510437012,-16.1269721984863,0.0357211232185364,50.2668571472168,28.1031360626221,11.9988632202148,143.111938476562,0.359549582004547,0.0991284176707268,138.509872436523,0.226403653621674,456.821411132812,2.81478404998779,2.0,0.900871574878693,0.443444132804871,1.0,-0.429184228181839,224.865325927734,282.222961425781,-0.0627170652151108,-217.63427734375,0.556555867195129
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,14.7855558395386,0.634448111057281,-10.9768762588501,290.165771484375,13.0421209335327,255.15592956543,-9.18805408477783,25.7624320983887,-3.97565889358521,0.0408232249319553,53.1073226928711,23.7906875610352,17.4913120269775,118.135780334473,0.561690390110016,0.146630421280861,83.225570678711,0.297695219516754,309.077575683594,8.00153827667236,1.0,0.8533695936203,0.0994231551885605,1.0,-0.0700426995754242,36.0095634460449,326.175323486328,-0.0303073823451996,-25.368408203125,0.900576829910278
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,12.3383550643921,0.480749636888504,-27.5516490936279,57.0460929870605,71.7973861694336,344.675964355469,-60.5747146606445,39.8900032043457,-11.2557849884033,0.0302015356719494,80.7375793457031,26.2983436584473,10.6616563796997,95.102653503418,0.342278242111206,0.197627559304237,80.2371368408203,0.224318832159042,327.796417236328,1.22748732566833,2.0,0.802372455596924,0.430181950330734,0.0,-0.362940102815628,175.743957519531,232.790054321289,-0.0674402788281441,-148.273376464844,0.569818019866943
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,9.7902774810791,0.161253243684769,-21.6369152069092,-75.3723678588867,81.803840637207,149.417190551758,-33.1648254394531,31.4271926879883,-7.97428798675537,0.0265643037855625,0.0,17.5871715545654,5.21282815933228,54.0253448486328,0.321488827466965,0.0,21.9028968811035,0.183834508061409,368.550109863281,1.00595438480377,0.0,1.0,0.60225522518158,0.0,-0.244165658950806,221.961242675781,146.5888671875,-0.0587082058191299,-89.9872817993164,0.397744745016098
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,16.4834327697754,0.783614158630371,-8.52417087554932,412.587005615234,25.9867534637451,446.548828125,-22.5874786376953,25.007604598999,-4.37930679321289,0.0320844389498234,23.4735870361328,37.129825592041,26.6701755523682,237.954010009766,0.379638344049454,0.0456905364990234,206.827713012695,0.136003583669662,490.278076171875,2.43101191520691,1.0,0.954309463500977,0.0984567627310753,1.0,-0.0855778306722641,50.5823249816895,463.169311523438,-0.0165920071303844,-43.9657516479492,0.901543259620667
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,14.6605987548828,0.332695007324219,-31.6421146392822,-38.8912467956543,63.7713050842285,254.284698486328,-47.9461097717285,46.3027153015137,-10.7018213272095,0.0433470495045185,87.1597900390625,18.5261726379395,6.95382785797119,50.6177215576172,0.395281612873077,0.257705688476562,38.0566596984863,0.205633968114853,251.0546875,8.15477466583252,1.0,0.742294311523438,0.557494938373566,0.0,-0.419149518013,188.552856445312,149.661605834961,-0.0935563594102859,-141.762435913086,0.442505061626434
-InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,,,,58.901481628418,23.1405181884766,,,,,,,,5.0,,,1.0,,,,,,
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,16.8886184692383,0.474512934684753,-13.0019359588623,85.7693557739258,80.8506393432617,356.185546875,-64.3834915161133,29.8905544281006,-5.81558322906494,0.0377579927444458,13.9546432495117,28.5899295806885,12.8480701446533,119.214073181152,0.38914880156517,0.0311984848231077,94.9332962036133,0.103620365262032,433.331298828125,0.329130798578262,0.0,0.968801498413086,0.404122442007065,0.0,-0.321813315153122,180.758285522461,266.527648925781,-0.0290685091167688,-143.942565917969,0.595877528190613
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,21.1785507202148,0.853794276714325,-12.9861497879028,322.474700927734,48.0409469604492,534.445373535156,-50.2809524536133,34.1646995544434,-6.63119459152222,0.0414748527109623,33.227481842041,35.6910667419434,22.0269336700439,212.708114624023,0.330033451318741,0.0650707855820656,222.626052856445,0.11857133358717,477.408447265625,3.57520461082458,1.0,0.934929192066193,0.184242069721222,1.0,-0.192832723259926,94.0806198120117,416.555328369141,-0.025431327521801,-98.4673156738281,0.815757930278778
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,18.1132469177246,0.266090303659439,-45.116325378418,-179.199142456055,148.041488647461,401.619812011719,-128.731643676758,63.2295722961426,-20.8375644683838,0.0392177850008011,57.4829063415527,21.4155864715576,3.86641407012939,65.2760238647461,0.409644156694412,0.124458760023117,56.76171875,0.250082403421402,404.380187988281,7.4741849899292,0.0,0.87554121017456,0.693995952606201,1.0,-0.603474318981171,320.531097412109,141.331970214844,-0.0976833328604698,-278.722503662109,0.306004047393799
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,12.6401290893555,0.898278832435608,-26.5052299499512,173.73713684082,42.3081169128418,485.456695556641,-52.6026344299316,39.1453590393066,-10.3489980697632,0.0323731377720833,103.29377746582,23.5295162200928,18.8664836883545,110.143981933594,0.253748625516891,0.264549791812897,136.944488525391,0.218229219317436,287.157379150391,0.864739894866943,4.0,0.735450208187103,0.277517437934875,0.0,-0.345043689012527,108.357009887695,282.094146728516,-0.0678836032748222,-134.722702026367,0.722482562065125
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,13.2928552627563,0.577603995800018,-31.2158374786377,77.0226211547852,50.628849029541,341.508758544922,-48.1562805175781,44.5086936950684,-11.2078409194946,0.0370229743421078,123.237022399902,22.4163436889648,10.7256555557251,78.2833099365234,0.361336678266525,0.34323713183403,74.4601821899414,0.230767548084259,235.806381225586,3.6347963809967,2.0,0.656762897968292,0.392739117145538,1.0,-0.373558878898621,141.010391235352,218.033004760742,-0.0869416892528534,-134.123840332031,0.607260882854462
-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%29,20.0609970092773,1.03558647632599,-39.3910827636719,130.964141845703,86.5078201293945,794.019714355469,-141.173614501953,59.4520797729492,-19.1659812927246,0.0412305742502213,159.739471435547,35.9682731628418,23.2757263183594,150.229248046875,0.212690114974976,0.32830622792244,245.161712646484,0.227494657039642,326.816864013672,1.88876163959503,5.0,0.671693801879883,0.365417301654816,2.0,-0.59633082151413,177.796112060547,308.76025390625,-0.0809589326381683,-290.148529052734,0.634582698345184
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,13.8985462188721,0.659433722496033,-16.9311351776123,261.681976318359,51.9301872253418,408.155822753906,-44.2809143066406,30.8296813964844,-8.10429859161377,0.0290362183004618,45.3098754882812,30.4110660552979,23.7089328765869,177.187515258789,0.333715349435806,0.0946593508124352,151.087936401367,0.222106233239174,433.3525390625,2.59141325950623,2.0,0.905340671539307,0.226652875542641,0.0,-0.193267107009888,108.490211486816,370.172180175781,-0.0353717692196369,-92.5096969604492,0.773347139358521
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.52378058433533,0.0374539159238338,-24.6569652557373,-181.446090698242,47.0137748718262,82.549919128418,-16.9434299468994,27.1807460784912,-5.6478099822998,0.0110182128846645,0.377383828163147,8.96679306030273,2.35320711135864,5.4525785446167,0.333333343267441,0.00164756597951055,1.96507048606873,0.712559044361115,228.677963256836,0.268908262252808,0.0,0.998352408409119,0.896074771881104,0.0,-0.322938948869705,205.250717163086,23.8046321868896,-0.107646316289902,-73.9708938598633,0.103925243020058
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,24.5012149810791,0.841190874576569,-27.3011741638184,224.675964355469,58.5192451477051,538.6259765625,-66.7204055786133,51.8023872375488,-12.8975925445557,0.0518633164465427,100.240997314453,32.0658950805664,19.3361053466797,164.660430908203,0.315648287534714,0.212186649441719,187.736709594727,0.191249772906303,372.177978515625,3.94313955307007,2.0,0.787813365459442,0.262206882238388,1.0,-0.298953771591187,123.87149810791,348.547454833984,-0.0577901750802994,-141.231430053711,0.737793147563934
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,10.6242513656616,0.33598655462265,-18.08860206604,68.9741592407227,38.198314666748,172.367431640625,-21.0336151123047,28.7128524780273,-5.66226959228516,0.0339400731027126,57.4322395324707,19.8475513458252,8.31244945526123,59.7892761230469,0.465333878993988,0.183472171425819,32.9225120544434,0.277167707681656,255.597457885742,3.70453405380249,1.0,0.816527843475342,0.389828085899353,0.0,-0.214655891060829,122.027770996094,191.001922607422,-0.0577855743467808,-67.1936721801758,0.610171914100647
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,7.21196126937866,0.302319228649139,-6.41398572921753,188.838577270508,27.8000392913818,136.620010375977,-10.9008359909058,13.6259469985962,-2.23474478721619,0.020699193701148,0.0,25.6951026916504,17.5848979949951,93.5947036743164,0.230910569429398,0.0,36.6999664306641,0.106442138552666,348.41748046875,2.21108031272888,0.0,1.0,0.229005306959152,0.0,-0.0897966101765633,79.7894515991211,268.628021240234,-0.0184089094400406,-31.2867069244385,0.77099472284317
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,23.0146980285645,0.56267911195755,-21.5474948883057,80.8404998779297,43.5824394226074,307.401214599609,-39.5887908935547,44.5621948242188,-7.29191637039185,0.0680080577731133,79.3322601318359,18.8895511627197,7.65244913101196,70.9397811889648,0.379434138536453,0.23442554473877,64.4392623901367,0.241596788167953,259.079071044922,5.59581279754639,2.0,0.76557445526123,0.38055881857872,2.0,-0.345686554908752,128.785415649414,209.625915527344,-0.0636725053191185,-116.984245300293,0.619441211223602
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,,,,,,,,,35.6118965148926,25.0881042480469,,,,,,,,6.0,,,2.0,,,,,,
-InChI%3D1S%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%2C1-2H3,18.4833850860596,1.19002664089203,-32.0829429626465,277.505401611328,100.347534179688,993.017639160156,-163.963485717773,50.5663299560547,-19.4980297088623,0.0304133985191584,114.955795288086,46.0374450683594,29.7985534667969,268.998168945312,0.190817102789879,0.189153477549553,439.53125,0.179461821913719,492.782409667969,1.28679370880127,4.0,0.810846507549286,0.271690011024475,0.0,-0.443929582834244,165.116394042969,442.621795654297,-0.0527907311916351,-269.79296875,0.728309988975525
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,12.2975149154663,0.565790295600891,-8.45825576782227,227.130020141602,9.65576362609863,186.800384521484,-6.15529346466064,20.7557716369629,-2.4785430431366,0.041966401040554,27.479118347168,15.9079303741455,12.2520704269409,76.2122116088867,0.471505552530289,0.0937750190496445,48.5832672119141,0.193905726075172,265.553253173828,3.35875058174133,2.0,0.906224966049194,0.112448953092098,2.0,-0.0716832280158997,32.9511833190918,260.081207275391,-0.0288645774126053,-21.0055065155029,0.887551069259644
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,10.7340211868286,0.377078771591187,-6.88248634338379,176.853668212891,19.2827243804932,144.810989379883,-9.19146919250488,17.6165065765381,-2.09088587760925,0.0353327542543411,17.9659824371338,19.4211368560791,11.158863067627,73.0105209350586,0.546760857105255,0.0591379180550575,34.8018226623535,0.175126060843468,285.832061767578,4.9356632232666,1.0,0.9408620595932,0.208928883075714,0.0,-0.0995898395776749,63.4721832275391,240.32585144043,-0.0226548090577126,-30.2551956176758,0.791071116924286
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.31748461723328,0.017034687101841,-27.649600982666,-250.201812744141,71.0552139282227,115.233367919922,-30.0927257537842,29.9670848846436,-7.52318143844604,0.00851734355092049,10.944130897522,12.2399997711182,1.67999994754791,2.97778916358948,0.25,0.040222454816103,1.26112902164459,0.5,261.145935058594,2.35864877700806,0.0,0.959777534008026,0.959777534008026,0.0,-0.406477183103561,261.145935058594,10.944130897522,-0.10161929577589,-110.598403930664,0.040222454816103
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,13.2318248748779,0.481218844652176,-4.9672679901123,254.443710327148,35.2253150939941,253.014221191406,-21.1416320800781,18.1990928649902,-2.09401059150696,0.0313876233994961,0.0,30.0286884307861,17.4913120269775,142.489074707031,0.108760438859463,0.0,85.5195083618164,0.103349797427654,421.561828613281,2.01195216178894,0.0,1.0,0.198213070631027,0.0,-0.118964105844498,83.559066772461,338.002777099609,-0.0117830112576485,-50.1507263183594,0.801786959171295
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,13.663426399231,0.422100991010666,-13.7576885223389,105.863929748535,30.8310127258301,192.580612182617,-19.3510093688965,27.4211139678955,-4.2212610244751,0.0445310436189175,49.3681831359863,18.4563446044922,8.74565601348877,63.313159942627,0.57377564907074,0.16089791059494,39.7383499145508,0.347007542848587,257.461059570312,7.30804443359375,0.0,0.83910208940506,0.327487200498581,1.0,-0.205546543002129,100.482643127441,206.346572875977,-0.044838260859251,-63.067684173584,0.672512769699097
-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%2C14H2,28.061243057251,0.959754645824432,-31.3453121185303,123.147567749023,94.0629348754883,769.454162597656,-144.853500366211,59.4065551757812,-15.6619148254395,0.0561609752476215,114.921569824219,33.7207221984863,14.2392768859863,155.594512939453,0.233461573719978,0.230000764131546,239.609909057617,0.195346176624298,384.735778808594,0.915362656116486,2.0,0.769999206066132,0.376767963171005,2.0,-0.580209016799927,188.2548828125,311.402465820312,-0.0627336204051971,-289.905670166016,0.623232007026672
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,10.9265232086182,0.401201069355011,-13.5735502243042,222.432876586914,68.0330963134766,275.125061035156,-37.6999168395996,24.500072479248,-6.7391242980957,0.0220075622200966,0.0,31.8822746276855,24.2377262115479,178.468673706055,0.291741669178009,0.0,98.8967819213867,0.0682657137513161,496.489440917969,1.05712413787842,0.0,1.0,0.27599436044693,0.0,-0.152939736843109,137.028289794922,359.461151123047,-0.0273390505462885,-75.9329681396484,0.72400563955307
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,23.1834297180176,0.753742158412933,-25.8321189880371,157.299163818359,51.1135520935059,443.785614013672,-55.6088905334473,49.0155487060547,-10.5371971130371,0.0568345747888088,120.881408691406,19.6339302062988,13.8060703277588,115.277557373047,0.361556887626648,0.296342849731445,125.415992736816,0.265050649642944,287.029266357422,10.3193311691284,3.0,0.703657150268555,0.30718919634819,1.0,-0.334205895662308,125.305755615234,282.604919433594,-0.0633278861641884,-136.326141357422,0.692810773849487
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,17.8801555633545,0.370849758386612,-36.8951721191406,-73.1593246459961,101.736854553223,374.375366210938,-91.5611801147461,54.7753257751465,-15.3477163314819,0.0429830327630043,81.9632415771484,22.6911716461182,7.91082811355591,71.3039169311523,0.398048311471939,0.197035700082779,64.1721267700195,0.242370620369911,334.018463134766,4.01057767868042,1.0,0.802964329719543,0.587935745716095,1.0,-0.529130637645721,244.570510864258,171.411178588867,-0.0886942222714424,-220.108673095703,0.412064254283905
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,15.6529750823975,0.323458552360535,-16.612964630127,49.9210205078125,55.388111114502,203.716262817383,-31.454273223877,32.265941619873,-5.9594988822937,0.043634932488203,21.2941074371338,18.7107582092285,7.18924188613892,73.2960662841797,0.532572686672211,0.0593604072928429,41.6239967346191,0.218528717756271,337.431671142578,6.56498289108276,1.0,0.9406396150589,0.430418968200684,1.0,-0.244430005550385,154.402374267578,204.323394775391,-0.0463110469281673,-87.6833419799805,0.569581031799316
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.2012095451355,0.0810311958193779,-32.8404273986816,-193.739395141602,63.2616386413574,153.384841918945,-35.7022705078125,36.0416374206543,-8.92556762695312,0.0117784207686782,0.0,13.5735864639282,3.86641407012939,10.6059846878052,0.25,0.0,5.98558187484741,0.354643374681473,271.785980224609,0.0,0.0,1.0,0.856419026851654,0.0,-0.483327746391296,232.7626953125,39.0232925415039,-0.120831936597824,-131.361709594727,0.143580958247185
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,11.7474145889282,0.447283357381821,-5.38271760940552,192.180130004883,33.8098030090332,220.46142578125,-19.9664745330811,17.1301326751709,-2.00944185256958,0.0314679518342018,7.03913116455078,25.6083087921143,16.1916904449463,105.553260803223,0.475317060947418,0.0188558101654053,62.3347778320312,0.107782803475857,366.274505615234,1.83835422992706,1.0,0.981144189834595,0.242602318525314,0.0,-0.143269494175911,90.5667495727539,282.746887207031,-0.0144187556579709,-53.4844512939453,0.757397711277008
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,16.0325489044189,0.586277604103088,-23.6627063751221,72.2866058349609,65.6666488647461,397.625091552734,-65.2212448120117,39.695255279541,-9.47314071655273,0.0400472767651081,87.4838333129883,22.1719303131104,16.448070526123,94.6059036254883,0.326332598924637,0.218523532152176,93.964210510254,0.305621832609177,312.856719970703,2.74885869026184,2.0,0.781476438045502,0.409718602895737,1.0,-0.406939536333084,164.026977539062,236.313583374023,-0.0591064430773258,-162.914398193359,0.590281367301941
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,14.827733039856,0.434635818004608,-35.6812400817871,-48.5039253234863,80.1368255615234,375.954284667969,-79.951904296875,50.5089721679688,-13.4455423355103,0.0393492430448532,47.0186042785645,19.8869647979736,10.0330352783203,61.8593902587891,0.298063278198242,0.124776087701321,61.7166442871094,0.417248457670212,329.805236816406,0.0,1.0,0.875223934650421,0.56435889005661,0.0,-0.563056588172913,212.66389465332,164.159957885742,-0.0946894362568855,-212.173141479492,0.43564110994339
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,15.4445219039917,0.318472385406494,-24.4715595245361,-16.264778137207,57.4187507629395,221.623489379883,-38.463508605957,39.9160804748535,-8.09622001647949,0.0466824695467949,65.6929626464844,16.8759651184082,5.88603496551514,52.0376815795898,0.534971296787262,0.198562934994698,34.8588523864746,0.325246334075928,265.149047851562,10.0659666061401,0.0,0.801437079906464,0.524580895900726,1.0,-0.35140472650528,173.55339050293,157.288619995117,-0.0739675164222717,-116.25944519043,0.475419104099274
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,16.2212753295898,0.51231175661087,-11.2589292526245,280.812316894531,59.6607856750488,339.940490722656,-39.5127143859863,27.48020362854,-5.77899122238159,0.0316031239926815,0.0,29.60227394104,19.6777267456055,203.796325683594,0.154963120818138,0.0,134.972183227539,0.0855061486363411,513.28076171875,2.03722214698792,0.0,1.0,0.226453498005867,0.0,-0.149977788329124,116.234214782715,397.046508789062,-0.0219352263957262,-76.9807052612305,0.773546516895294
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,12.5417776107788,0.722536623477936,-12.0673770904541,256.815185546875,25.3541126251221,336.930297851562,-22.0378932952881,24.6091537475586,-4.67768812179565,0.0323549471795559,37.9846458435059,26.7791023254395,18.178897857666,124.903617858887,0.35540983080864,0.0979917868971825,108.566711425781,0.3285813331604,349.646270751953,1.16767871379852,2.0,0.90200823545456,0.168737486004829,0.0,-0.146667286753654,65.4078674316406,322.223052978516,-0.031131099909544,-56.8527755737305,0.831262528896332
-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%2C1-3H3,22.2594966888428,0.820969045162201,-22.9463348388672,229.586761474609,94.3133087158203,658.1728515625,-110.057289123535,45.2058296203613,-12.9421806335449,0.0394658260047436,59.976490020752,43.5262756347656,22.5517253875732,223.804733276367,0.265791296958923,0.106337606906891,261.165069580078,0.128366842865944,504.043060302734,4.08137083053589,1.0,0.893662393093109,0.296472698450089,0.0,-0.345963686704636,167.216384887695,396.803161621094,-0.0406835824251175,-195.130279541016,0.703527331352234
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,11.1869783401489,0.61878377199173,-12.8739442825317,244.854568481445,18.9674243927002,257.404754638672,-13.8513803482056,24.0609226226807,-4.53778076171875,0.0317380987107754,53.2455940246582,20.1655158996582,15.9924840927124,105.273254394531,0.432473361492157,0.151060804724693,76.8781127929688,0.353728055953979,299.232330322266,2.73657035827637,2.0,0.848939180374146,0.152666792273521,0.0,-0.111488282680511,53.8116683959961,298.666229248047,-0.0365241169929504,-39.2971572875977,0.847333192825317
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,21.3823566436768,0.452424287796021,-33.2626647949219,-2.97342753410339,65.611083984375,329.148162841797,-59.8614807128906,54.64501953125,-11.9999160766602,0.0592699237167835,119.752281188965,17.6779651641846,5.88603496551514,64.5383834838867,0.392114788293839,0.331942290067673,58.8827819824219,0.238836407661438,241.010055541992,4.99295520782471,0.0,0.668057680130005,0.504121005535126,2.0,-0.459944099187851,181.867889404297,178.894454956055,-0.0922010391950607,-165.930511474609,0.495878964662552
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,17.2510375976562,0.487815022468567,-9.43700695037842,150.805145263672,25.68434715271,207.183334350586,-16.9328575134277,26.6880435943604,-2.96570086479187,0.0548936538398266,17.2591247558594,19.4211368560791,9.17886257171631,73.0768051147461,0.494645655155182,0.0549193881452084,48.177173614502,0.179773390293121,297.003753662109,6.30347442626953,1.0,0.945080637931824,0.260065287351608,1.0,-0.171452611684799,81.7288589477539,232.53401184082,-0.0300290230661631,-53.8811912536621,0.739934742450714
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,9.57667064666748,0.559495091438293,-10.5295476913452,238.535598754883,22.2586669921875,243.833557128906,-15.0079536437988,20.1062183380127,-3.80785894393921,0.0264815501868725,31.4902858734131,23.7906875610352,17.4913120269775,108.521621704102,0.58131068944931,0.0870774015784264,73.1709365844727,0.311669677495956,330.145294189453,3.34396433830261,1.0,0.912922620773315,0.170198947191238,1.0,-0.114757001399994,61.549991607666,300.085571289062,-0.0291164591908455,-41.5002136230469,0.829801082611084
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,16.3968925476074,0.537355899810791,-18.8527984619141,172.614608764648,25.4566211700439,230.855514526367,-17.9230880737305,35.2496910095215,-6.18164396286011,0.050007302314043,53.9568519592285,14.1479301452637,9.61207008361816,82.0552215576172,0.466913968324661,0.164557799696922,57.7721214294434,0.168452322483063,273.933135986328,4.09916162490845,2.0,0.835442185401917,0.236779689788818,2.0,-0.166708037257195,77.6376876831055,250.252304077148,-0.0574973300099373,-54.6618957519531,0.763220310211182
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,10.5387115478516,0.7254758477211,-21.6341781616211,134.487731933594,51.4775657653809,427.66357421875,-55.7230224609375,32.1728897094727,-8.54724311828613,0.0266748443245888,77.1643371582031,28.7855167388916,20.1344833374023,104.611053466797,0.258083432912827,0.195312947034836,113.238525390625,0.200389608740807,317.916198730469,0.945297420024872,4.0,0.804687082767487,0.329797059297562,0.0,-0.356996059417725,130.29638671875,264.784118652344,-0.0547589100897312,-141.042190551758,0.670202970504761
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,14.2055711746216,0.264310240745544,-32.7456932067871,-71.013671875,82.2953262329102,242.9140625,-53.7757530212402,46.9512634277344,-12.1729393005371,0.0382135510444641,47.1609992980957,20.1491718292236,6.17082786560059,55.8965797424316,0.454972088336945,0.126864969730377,36.5255355834961,0.232139989733696,324.580718994141,10.3520936965942,1.0,0.873135030269623,0.59551477432251,0.0,-0.389138251543045,221.377700805664,150.364013671875,-0.0880872160196304,-144.658920288086,0.404485195875168
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,22.0483932495117,0.63682633638382,-20.7514400482178,196.609786987305,34.3335838317871,316.914184570312,-28.771354675293,42.7998352050781,-7.84781503677368,0.0583010613918304,101.328804016113,23.316722869873,13.3452768325806,108.687805175781,0.472192406654358,0.267936825752258,91.0797882080078,0.250268638134003,276.852874755859,11.028618812561,2.0,0.732063174247742,0.240059077739716,1.0,-0.201168194413185,90.7859497070312,287.395751953125,-0.0548716150224209,-76.078125,0.759940922260284
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,10.2760963439941,0.117258012294769,-24.5384349822998,-57.7854423522949,44.7771492004395,80.9423294067383,-13.3368883132935,34.8145332336426,-6.66844415664673,0.0378138162195683,0.0,7.45358610153198,3.0264139175415,29.0736637115479,0.5,0.0,8.65960025787354,0.500762104988098,271.755065917969,15.5435647964478,0.0,1.0,0.606318950653076,0.0,-0.18059229850769,164.770248413086,106.984809875488,-0.0902961492538452,-49.0768699645996,0.393681019544601
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,8.12521934509277,0.311688810586929,-14.0413284301758,139.559204101562,42.7222747802734,167.653030395508,-19.3423690795898,22.1665477752686,-5.1995325088501,0.0219421405345201,0.0,25.6951026916504,19.8648986816406,94.4013290405273,0.355240732431412,0.0,42.7398948669434,0.0853804126381874,370.302032470703,1.84156978130341,0.0,1.0,0.311560332775116,0.0,-0.141057908535004,115.371421813965,254.930618286133,-0.0379185825586319,-52.2340354919434,0.688439667224884
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,11.8497676849365,0.606779754161835,-16.8156223297119,198.29118347168,39.2478942871094,320.591461181641,-31.7466793060303,28.6653900146484,-6.66473531723022,0.0298978425562382,44.3164443969727,22.4638957977295,18.3781051635742,117.838996887207,0.487601637840271,0.111813679337502,95.317138671875,0.259353280067444,352.025451660156,2.29497051239014,2.0,0.88818633556366,0.249848306179047,1.0,-0.202096313238144,99.0253448486328,297.316528320312,-0.0424270629882812,-80.099235534668,0.750151693820953
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,13.7803173065186,0.248746886849403,-24.1573257446289,-47.6620826721191,88.9241256713867,225.214569091797,-50.2481231689453,37.9376411437988,-9.62819957733154,0.0345750600099564,49.6765975952148,16.4881725311279,6.83182811737061,69.9278106689453,0.365022003650665,0.124639466404915,39.5139274597168,0.224032253026962,348.8857421875,1.26819217205048,0.0,0.875360548496246,0.559792518615723,0.0,-0.316320478916168,223.112213134766,175.450134277344,-0.0606111586093903,-126.073432922363,0.440207481384277
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,6.30608701705933,0.350449234247208,-13.3445158004761,160.214416503906,24.0272674560547,145.415817260742,-11.1449966430664,19.6506023406982,-4.18349170684814,0.020115178078413,39.1869163513184,19.3635158538818,14.0764837265015,74.2543182373047,0.644374489784241,0.124998562037945,34.4427070617676,0.290758311748505,274.31201171875,0.429765999317169,1.0,0.875001430511475,0.24447375535965,0.0,-0.113398626446724,76.6422653198242,236.856674194336,-0.0425663813948631,-35.550350189209,0.75552624464035
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,21.8932132720947,1.1288366317749,-22.0284366607666,312.990020751953,52.1231117248535,723.756225585938,-73.2094802856445,43.9216499328613,-11.3511266708374,0.0424868166446686,67.1246871948242,31.9031028747559,22.0108985900879,213.405075073242,0.246498793363571,0.130264759063721,299.737945556641,0.115472048521042,448.169586181641,0.628239154815674,1.0,0.86973524093628,0.196299731731415,0.0,-0.275712639093399,101.152122497559,414.142150878906,-0.0427492335438728,-142.073150634766,0.803700268268585
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,14.017017364502,0.73743462562561,-14.7614393234253,425.013977050781,41.7632598876953,483.07568359375,-35.3178977966309,28.7784576416016,-8.43225002288818,0.0245380960404873,45.3098754882812,41.0186195373535,29.3813819885254,284.546081542969,0.35413259267807,0.0793191567063332,240.631820678711,0.153220057487488,525.925048828125,0.717966079711914,1.0,0.920680820941925,0.127986714243889,0.0,-0.108234398066998,73.110481262207,498.124450683594,-0.0258412770926952,-61.8272705078125,0.87201327085495
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,7.76334190368652,0.298166811466217,-3.38963723182678,264.341796875,19.459285736084,128.515914916992,-6.76572561264038,11.1529788970947,-1.25291800498962,0.0210029017180204,0.0,19.8951015472412,15.3048982620239,117.168434143066,0.187427252531052,0.0,40.737850189209,0.0759071484208107,369.631866455078,1.15698373317719,0.0,1.0,0.14242559671402,0.0,-0.0495194233953953,52.6450424194336,316.98681640625,-0.00917030591517687,-18.3039569854736,0.85757440328598
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,7.38919687271118,0.192354738712311,-32.2034301757812,-163.908935546875,105.347946166992,257.801605224609,-70.6672286987305,39.5926246643066,-12.3764400482178,0.019226647913456,0.0,23.7071723937988,6.05282783508301,42.3543663024902,0.208334013819695,0.0,28.4112396240234,0.28050097823143,384.320587158203,0.0,0.0,1.0,0.713245034217834,0.0,-0.478443592786789,274.11474609375,110.205825805664,-0.0837931409478188,-183.875732421875,0.286754935979843
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,19.4888019561768,0.982759475708008,-32.3543853759766,155.501052856445,79.06396484375,718.017883300781,-117.55110168457,51.843189239502,-15.6250095367432,0.040355060249567,130.886291503906,29.5943088531494,22.6656913757324,154.160598754883,0.217999920248985,0.271023541688919,229.203643798828,0.204176470637321,352.046997070312,1.42547857761383,4.0,0.728976488113403,0.339003592729568,1.0,-0.504025399684906,163.716110229492,319.217163085938,-0.0669955611228943,-243.41064453125,0.660996437072754
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,18.7992267608643,0.468721777200699,-31.6611728668213,7.95774412155151,116.042449951172,448.020874023438,-107.029830932617,50.4603996276855,-15.3793268203735,0.038701668381691,71.3796463012695,31.406343460083,12.3136558532715,119.907897949219,0.311814188957214,0.146948128938675,110.595062255859,0.210690677165985,414.367553710938,4.8369345664978,2.0,0.853051841259003,0.491808772087097,0.0,-0.453611671924591,238.894729614258,246.852478027344,-0.0651803538203239,-220.340591430664,0.508191227912903
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,7.47726345062256,0.49537056684494,-13.4977722167969,219.453338623047,21.393497467041,207.972259521484,-12.9384593963623,20.9750347137451,-4.64158964157104,0.0217439290136099,41.5506629943848,29.0706882476807,18.449312210083,96.8587188720703,0.493609577417374,0.120829597115517,58.5786666870117,0.230346888303757,302.327545166016,0.0,1.0,0.879170417785645,0.180914133787155,0.0,-0.109414093196392,62.2124290466309,281.665771484375,-0.0392516069114208,-37.6251220703125,0.819085836410522
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,16.7301845550537,0.323706477880478,-14.5042276382446,48.2896842956543,62.0097389221191,216.447769165039,-35.5889778137207,31.234411239624,-5.47005987167358,0.0443611964583397,23.0612545013428,16.3275508880615,6.9924488067627,80.2214965820312,0.526972889900208,0.0611484460532665,46.0411720275879,0.216230019927025,354.074310302734,6.80685043334961,1.0,0.938851535320282,0.435978353023529,1.0,-0.250219136476517,164.422943115234,212.712631225586,-0.0384589210152626,-94.3665390014648,0.564021646976471
\ No newline at end of file
+SMILES,FNSA-3,PNSA-2,PNSA-3,FPSA-1,FPSA-2,PPSA-1,PPSA-2,TPSA,FPSA-3,DPSA-1,DPSA-2,WPSA-1,WNSA-1,WPSA-2,DPSA-3,WNSA-2,RNCG,nHBAcc,apol,THSA,WNSA-3,bpol,RPCG,nHBDon,RPSA,FNSA-1,RPCS,RHSA,FNSA-2,PNSA-1
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,-0.0170448292046785,-61.1007957458496,-7.33370161056519,0.823931813240051,0.664548516273499,354.504577636719,285.928375244141,12.1344013214111,0.0297459028661251,278.749542236328,347.029174804688,152.529006958008,32.5943260192871,123.023429870605,20.1321620941162,-26.2892036437988,0.374400407075882,1.0,34.8890686035156,418.125213623047,-3.1553955078125,20.110933303833,0.153885245323181,1.0,0.028202511370182,0.176068171858788,1.07914936542511,0.971797466278076,-0.142009139060974,75.7550201416016
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,-0.0242770593613386,-80.3437576293945,-8.87334156036377,0.557313501834869,0.276735126972198,203.699813842773,101.147552490234,0.0,0.0345721170306206,41.8965072631836,181.491302490234,74.4529190063477,59.1396179199219,36.9697456359863,21.5095596313477,-29.365894317627,0.123182572424412,0.0,22.9343433380127,365.503143310547,-3.24323415756226,8.74565601348877,0.125589475035667,0.0,0.0,0.442686527967453,2.68939089775085,1.0,-0.219816878437996,161.803314208984
+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,-0.0786739736795425,-465.941650390625,-40.5071601867676,0.32757294178009,0.44085282087326,168.65869140625,226.983520507812,33.2656707763672,0.0268821027129889,-177.556335449219,692.925170898438,86.8379287719727,178.257019042969,116.867851257324,54.3480491638184,-239.901107788086,0.277961194515228,1.0,42.3431358337402,481.608062744141,-20.8560733795166,11.9388628005981,0.225426197052002,1.0,0.0646093785762787,0.67242705821991,0.0,0.935390651226044,-0.904962956905365,346.215026855469
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,-0.0287977494299412,-46.6452178955078,-12.3081769943237,0.787663280963898,0.404843747615814,336.647796630859,173.030487060547,0.0,0.0224243216216564,245.894943237305,219.675704956055,143.883483886719,38.7878303527832,73.9533386230469,21.8923473358154,-19.9361972808838,0.278719544410706,0.0,28.4654808044434,427.400665283203,-5.26052284240723,19.8745193481445,0.0887477323412895,0.0,0.0,0.212336719036102,1.8572643995285,1.0,-0.109136983752251,90.7528533935547
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,-0.0971317365765572,-201.308700561523,-38.3152465820312,0.483922302722931,0.478533774614334,190.89128112793,188.765686035156,121.302543640137,0.0573718659579754,-12.6842460632324,390.074401855469,75.3002777099609,80.3037948608398,74.461799621582,60.9465446472168,-79.4095993041992,0.364716380834579,1.0,19.9619655609131,273.164276123047,-15.1140928268433,7.68003511428833,0.2204759567976,1.0,0.307510137557983,0.516077697277069,8.49151802062988,0.692489862442017,-0.510331153869629,203.575531005859
+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,-0.100404053926468,-366.845520019531,-44.1714363098145,0.508927285671234,0.864177465438843,223.895843505859,380.183441162109,140.969772338867,0.0353563837707043,7.85490608215332,747.028991699219,98.500015258789,95.0443572998047,167.256683349609,59.7260093688965,-161.38883972168,0.204258933663368,5.0,33.7275161743164,298.967010498047,-19.4326400756836,16.7164840698242,0.218649342656136,2.0,0.320431858301163,0.491072684526443,1.06581521034241,0.679568111896515,-0.833859622478485,216.040939331055
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,-0.0494264177978039,-112.863876342773,-19.6357536315918,0.635697185993195,0.495740383863449,252.544982910156,196.943984985352,40.5409622192383,0.0383141823112965,107.817512512207,309.807861328125,100.329154968262,57.4962310791016,78.2404174804688,34.8569221496582,-44.8377075195312,0.461772978305817,0.0,23.3099308013916,356.731475830078,-7.8007435798645,10.9320697784424,0.27928751707077,1.0,0.102048255503178,0.364302814006805,2.14390897750854,0.89795172214508,-0.284096926450729,144.727462768555
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,-0.0780826956033707,-152.735397338867,-31.1789436340332,0.663289427757263,0.753493368625641,264.855926513672,300.874969482422,104.399490356445,0.0484822206199169,130.405136108398,453.6103515625,105.758750915527,53.6871032714844,120.141395568848,50.5382194519043,-60.9882698059082,0.315129160881042,1.0,24.9139308929443,294.9072265625,-12.4499616622925,13.8060703277588,0.192031294107437,1.0,0.261451870203018,0.336710572242737,2.51489019393921,0.738548099994659,-0.38250145316124,134.450790405273
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,-0.0420652665197849,-24.440710067749,-12.993616104126,0.868328511714935,0.521794676780701,268.219573974609,161.178100585938,65.2757034301758,0.0460593290627003,227.547302246094,185.618804931641,82.8508224487305,12.563325881958,49.7865943908691,27.2209663391113,-7.54953527450562,0.653121173381805,1.0,19.3635158538818,243.616104125977,-4.01362180709839,13.118483543396,0.349662035703659,1.0,0.211322218179703,0.131671518087387,11.5719194412231,0.78867781162262,-0.0791238471865654,40.6722526550293
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,-0.0676281303167343,-101.437149047852,-25.4275512695312,0.550747632980347,0.330736488103867,207.076019287109,124.353858947754,47.1894798278809,0.0480792708694935,38.1612777709961,225.791015625,77.8586654663086,63.5103797912598,46.7559013366699,43.5049133300781,-38.1394309997559,0.495194613933563,1.0,18.63596534729,328.80126953125,-9.56052494049072,6.84403514862061,0.249291017651558,0.0,0.125507012009621,0.449252367019653,11.1561298370361,0.87449300289154,-0.269786268472672,168.914733886719
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,-0.0253636576235294,-142.87663269043,-12.1056728363037,0.546557664871216,0.360826224088669,260.863311767578,172.216644287109,0.0,0.0333894640207291,44.4424743652344,315.093292236328,124.505935668945,103.294242858887,82.1962814331055,28.041934967041,-68.192756652832,0.0934474021196365,0.0,33.5879287719727,477.2841796875,-5.77784585952759,13.2120704650879,0.0952422767877579,0.0,0.0,0.453442335128784,1.87729620933533,1.0,-0.299353390932083,216.420852661133
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,-0.02984101139009,-38.100887298584,-9.61184978485107,0.727529883384705,0.315844714641571,234.338821411133,101.73420715332,26.5955448150635,0.0359981954097748,146.575653076172,139.835098266602,75.4810028076172,28.2686939239502,32.7687911987305,21.2069396972656,-12.2723722457886,0.607515275478363,1.0,16.3275508880615,295.506439208984,-3.09599590301514,8.97244930267334,0.192901566624641,0.0,0.0825687050819397,0.272470116615295,5.4409065246582,0.91743129491806,-0.118288263678551,87.7631759643555
+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,,,10.4856557846069,,1.0,,,,,,
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,-0.053502794355154,-114.795799255371,-20.577657699585,0.695673584938049,0.682295322418213,267.562347412109,262.416931152344,89.2813873291016,0.0602310448884964,150.515655517578,377.212738037109,102.906890869141,45.0172119140625,100.927925109863,43.7430610656738,-44.1515007019043,0.401069730520248,1.0,22.3519306182861,295.32763671875,-7.91435289382935,12.8480701446533,0.213947087526321,1.0,0.232135444879532,0.304326415061951,9.54162311553955,0.767864584922791,-0.298474013805389,117.046684265137
+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,-0.0311671756207943,-332.171936035156,-25.6652050018311,0.847613751888275,2.24371600151062,697.983764648438,1847.630859375,83.8809127807617,0.0349574722349644,572.498413085938,2179.802734375,574.76806640625,103.333312988281,1521.46691894531,54.451602935791,-273.533325195312,0.143050521612167,7.0,66.9289245605469,739.588195800781,-21.1345043182373,62.5690727233887,0.171554133296013,0.0,0.101862862706184,0.152386233210564,0.378025144338608,0.898137152194977,-0.403381198644638,125.4853515625
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,-0.0639635771512985,-114.887886047363,-24.3278141021729,0.718360483646393,0.770464658737183,273.220184326172,293.037414550781,73.8456954956055,0.0473372079432011,166.101821899414,407.92529296875,103.916175842285,40.7412452697754,111.453430175781,42.3319816589355,-43.6962928771973,0.325333058834076,1.0,24.9139308929443,306.492858886719,-9.25280570983887,15.7220697402954,0.142002567648888,0.0,0.194157794117928,0.281639516353607,2.42938923835754,0.805842220783234,-0.302067428827286,107.118370056152
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-0.110393412411213,-202.604293823242,-33.7673797607422,0.0,0.0,0.0,0.0,0.0,0.0,-305.882202148438,202.604293823242,0.0,93.5639266967773,0.0,33.7673797607422,-61.9730491638184,0.16666667163372,0.0,16.6000003814697,305.882202148438,-10.3288412094116,2.51999998092651,0.5,0.0,0.0,1.0,0.0,1.0,-0.662360489368439,305.882202148438
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,-0.110539987683296,-191.125289916992,-33.1426010131836,0.487677395343781,0.606792330741882,146.217636108398,181.931228637695,102.555549621582,0.0305516310036182,-7.38924694061279,373.056518554688,43.8396339416504,46.0551147460938,54.5474433898926,42.3027267456055,-57.3040504455566,0.308400213718414,1.0,17.1643447875977,197.268981933594,-9.93696403503418,13.557656288147,0.268788844347,1.0,0.342051893472672,0.512322604656219,0.0,0.657948076725006,-0.637457132339478,153.606887817383
+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,-0.0154037484899163,-142.414169311523,-9.38459873199463,0.750162363052368,0.701877534389496,457.029876708984,427.612762451172,9.5335636138916,0.021080432459712,304.818481445312,570.026916503906,278.441436767578,92.7334518432617,260.519317626953,22.227668762207,-86.7645874023438,0.3845494389534,0.0,43.2050323486328,599.707702636719,-5.71748447418213,26.236967086792,0.232796147465706,1.0,0.0156482569873333,0.249837622046471,0.674640536308289,0.984351754188538,-0.233756601810455,152.211380004883
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.0815223678946495,-113.357055664062,-25.6283340454102,0.596186757087708,0.532361686229706,187.42431640625,167.359497070312,119.217796325684,0.0677900314331055,60.4768218994141,280.716552734375,58.9209175109863,39.9087104797363,52.6131057739258,46.9396057128906,-35.6362609863281,0.400645881891251,0.0,16.164758682251,195.154006958008,-8.05682563781738,6.559241771698,0.244030743837357,2.0,0.379225492477417,0.40381321310997,8.36761283874512,0.620774507522583,-0.360582768917084,126.947486877441
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,-0.102062352001667,-248.538879394531,-39.3193550109863,0.362574934959412,0.366962909698486,139.681396484375,141.371856689453,83.8319854736328,0.0431586727499962,-105.88557434082,389.910736083984,53.8120269775391,94.6042709350586,54.4632759094238,55.9461631774902,-95.7491989135742,0.340445816516876,2.0,21.9159641265869,301.416381835938,-15.1477174758911,6.30603504180908,0.216835856437683,2.0,0.217605039477348,0.637425065040588,3.55926513671875,0.78239494562149,-0.645139396190643,245.566970825195
+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,-0.0926729440689087,-654.461791992188,-57.6117134094238,0.540773212909698,1.23969376087189,336.180877685547,770.6767578125,211.626220703125,0.0438101068139076,50.6947364807129,1425.13854980469,208.992568969727,177.477325439453,479.104339599609,84.8470153808594,-406.857299804688,0.168771281838417,4.0,48.9206886291504,410.040802001953,-35.8153038024902,23.2393112182617,0.118887647986412,2.0,0.340417325496674,0.459226787090302,3.35749292373657,0.659582674503326,-1.05275297164917,285.486145019531
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,-0.110230676829815,-58.2031211853027,-28.3723487854004,0.458129912614822,0.191181972622871,117.91837310791,49.2084579467773,62.7336769104004,0.0490397550165653,-21.5539436340332,107.411582946777,30.3510913848877,35.8988761901855,12.6657981872559,40.9947242736816,-14.9809417724609,0.624770998954773,1.0,8.13358592987061,194.657012939453,-7.30277872085571,3.26641392707825,0.346915006637573,0.0,0.243729397654533,0.5418701171875,1.04736089706421,0.756270587444305,-0.226127535104752,139.472320556641
+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,-0.124562308192253,-309.741943359375,-48.1768493652344,0.474420130252838,0.722890794277191,183.491027832031,279.591796875,265.552825927734,0.0822823494672775,-19.786994934082,589.333740234375,70.9686584472656,78.6216506958008,108.137451171875,80.0011138916016,-119.798599243164,0.214274138212204,5.0,19.9619655609131,121.21622467041,-18.6333141326904,8.70203495025635,0.202936232089996,2.0,0.686592757701874,0.525579869747162,4.54403448104858,0.313407242298126,-0.800844609737396,203.278030395508
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-0.0369173288345337,-120.444030761719,-15.2700281143188,0.66614705324173,0.581019282341003,275.536865234375,240.325668334961,62.6182823181152,0.0561859980225563,137.446029663086,360.769683837891,113.969665527344,57.1181869506836,99.4053421020508,38.5101127624512,-49.8189849853516,0.412481009960175,0.0,28.5899295806885,351.009399414062,-6.31610631942749,10.9320697784424,0.249726191163063,1.0,0.15138803422451,0.33385294675827,9.38604927062988,0.848611950874329,-0.29118949174881,138.0908203125
+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,-0.0138913001865149,-159.790817260742,-8.23692893981934,0.856647491455078,1.61037230491638,507.954223632812,954.879821777344,15.7203330993652,0.0322517938911915,422.952514648438,1114.67065429688,301.194488525391,50.402271270752,566.20166015625,27.3608226776123,-94.7489166259766,0.186859801411629,5.0,46.5249977111816,577.235595703125,-4.88413619995117,41.3470039367676,0.0904548093676567,0.0,0.0265118069946766,0.143352493643761,0.0,0.973488211631775,-0.269481778144836,85.001708984375
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,-0.0462029501795769,-72.9094009399414,-17.1467247009277,0.719549536705017,0.504053473472595,267.037475585938,187.063095092773,47.1894798278809,0.0365352667868137,162.957382202148,259.972503662109,99.102294921875,38.6259498596191,69.4223937988281,30.7056045532227,-27.0579605102539,0.424511551856995,1.0,26.4035167694092,323.928070068359,-6.36345100402832,14.0764837265015,0.213705137372017,0.0,0.127155065536499,0.280450463294983,3.97867727279663,0.872844934463501,-0.196459054946899,104.080085754395
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,-0.043806217610836,-50.1689796447754,-15.7837009429932,0.757081091403961,0.433953523635864,272.781860351562,156.356643676758,43.0885238647461,0.0251449923962355,185.256408691406,206.525619506836,98.2853088378906,31.5360679626465,56.3364448547363,24.8436260223389,-18.0762519836426,0.527802407741547,1.0,22.4571018218994,317.218811035156,-5.68698310852051,16.2628974914551,0.214147835969925,0.0,0.119588248431683,0.242918908596039,1.05060708522797,0.880411744117737,-0.139239400625229,87.5254669189453
+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,-0.0262064952403307,-165.341506958008,-15.3974161148071,0.807421863079071,1.17987644672394,474.394256591797,693.226989746094,35.0815505981445,0.029661450535059,361.246520996094,858.568481445312,278.7265625,66.4790496826172,407.299957275391,32.824764251709,-97.1450881958008,0.238273590803146,2.0,47.5338249206543,552.46044921875,-9.04662895202637,30.5661754608154,0.149945616722107,1.0,0.059709008783102,0.192578122019768,0.0597078762948513,0.940290987491608,-0.281412243843079,113.147743225098
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,-0.0358109064400196,-32.9122085571289,-13.0929861068726,0.701167285442352,0.211216181516647,256.356903076172,77.2236938476562,0.0,0.0210901666432619,147.099349975586,110.135894775391,93.7277908325195,39.9461441040039,28.2340984344482,20.8038558959961,-12.0331792831421,0.475564211606979,0.0,16.091136932373,365.614471435547,-4.78698492050171,11.1288633346558,0.151424869894981,0.0,0.0,0.298832684755325,4.32797813415527,1.0,-0.0900188907980919,109.257553100586
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,-0.0342137925326824,-72.6725463867188,-15.4058713912964,0.824692785739899,0.759237587451935,371.344696044922,341.871368408203,54.2820243835449,0.0330744013190269,292.406921386719,414.543914794922,167.210006713867,35.5442924499512,153.938690185547,30.2986946105957,-32.7231712341309,0.339177906513214,2.0,28.1126880645752,396.000427246094,-6.93699359893799,20.3653125762939,0.309940248727798,0.0,0.12055104970932,0.175307229161263,2.15413188934326,0.87944895029068,-0.161393240094185,78.9377670288086
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,-0.0284338481724262,-47.3942527770996,-11.0162324905396,0.874983847141266,0.856174290180206,338.998260498047,331.710784912109,31.4846496582031,0.036621455103159,290.562805175781,379.105041503906,131.339370727539,18.7655353546143,128.515960693359,25.2046184539795,-18.3621311187744,0.332225292921066,2.0,34.4694442749023,355.949096679688,-4.26806020736694,22.7305545806885,0.121431134641171,2.0,0.0812646001577377,0.125016137957573,1.15779757499695,0.918735384941101,-0.122328661382198,48.4354705810547
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,-0.0542972385883331,-211.945053100586,-26.9592189788818,0.541686177253723,0.504520177841187,268.953582763672,250.500213623047,109.751564025879,0.043449878692627,41.3953666687012,462.445281982422,133.538619995117,112.985336303711,124.376312255859,48.5325965881348,-105.233222961426,0.332711577415466,0.0,28.3703441619873,386.760223388672,-13.385570526123,13.0676555633545,0.132301107048988,0.0,0.221045225858688,0.458313822746277,4.4810643196106,0.778954744338989,-0.426868110895157,227.558212280273
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,-0.0490919873118401,-37.7726173400879,-17.8837585449219,0.779765188694,0.367118954658508,284.061279296875,133.738052368164,53.3409118652344,0.0369486734271049,203.831756591797,171.510665893555,103.480903625488,29.2268714904785,48.7195358276367,31.3438186645508,-13.7602167129517,0.64323902130127,1.0,16.2699298858643,310.949859619141,-6.51488828659058,11.8900699615479,0.254211097955704,0.0,0.146423995494843,0.220234811306,11.3283424377441,0.853576004505157,-0.103688098490238,80.2295074462891
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,-0.0531799159944057,-150.668548583984,-21.1150398254395,0.624304294586182,0.630577445030212,247.879486083984,250.370223999023,29.5919284820557,0.0357014499604702,98.7098236083984,401.038757324219,98.4203338623047,59.2276840209961,99.409278869629,35.2902679443359,-59.8228149414062,0.34218618273735,1.0,25.3539295196533,367.457214355469,-8.38370800018311,13.4440698623657,0.145012110471725,1.0,0.0745296403765678,0.375695705413818,0.953130960464478,0.925470352172852,-0.379470765590668,149.169662475586
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,-0.0289419945329428,-74.2506637573242,-14.5087862014771,0.74136483669281,0.424563050270081,371.650421142578,212.835861206055,0.0,0.024071104824543,241.995147705078,287.086517333984,186.310455322266,64.9969177246094,106.695823669434,26.5757675170898,-37.2222785949707,0.287759810686111,0.0,31.8822746276855,501.3056640625,-7.27333688735962,24.2377262115479,0.0660388022661209,0.0,0.0,0.258635133504868,1.06500601768494,1.0,-0.148114547133446,129.655258178711
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,-0.0437747500836849,-39.5656204223633,-16.0580043792725,0.564815044403076,0.139985293149948,207.19255065918,51.3511657714844,0.0,0.0164998173713684,47.5525207519531,90.9167861938477,76.0049819946289,58.561164855957,18.8372802734375,22.1106758117676,-14.5139579772949,0.578054189682007,0.0,12.9975509643555,366.832580566406,-5.89059972763062,8.94244861602783,0.184007868170738,0.0,0.0,0.435184985399246,4.70157861709595,1.0,-0.107857428491116,159.640029907227
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,-0.00554939219728112,-10.1915864944458,-1.69859778881073,0.894892811775208,0.283488303422928,273.915191650391,86.7721328735352,0.0,0.023624025285244,241.743225097656,96.963722229004,83.841926574707,9.84742736816406,26.5598373413086,8.92960834503174,-3.11951398849487,0.16666667163372,0.0,18.5615158081055,306.087158203125,-0.519918978214264,13.118483543396,0.0833333358168602,0.0,0.0,0.105107218027115,1.95042729377747,1.0,-0.0332963541150093,32.1719703674316
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,-0.0555172674357891,-34.9453010559082,-19.0110473632812,0.675129532814026,0.212074145674706,231.187911987305,72.62158203125,62.9103927612305,0.0271897204220295,119.940933227539,107.566886901855,79.1668014526367,38.094841003418,24.8681640625,28.321756362915,-11.9664907455444,0.836042761802673,1.0,9.7139654159546,279.524475097656,-6.51004600524902,6.12603521347046,0.36570930480957,0.0,0.183714911341667,0.324870437383652,8.38427639007568,0.816285073757172,-0.102049484848976,111.246971130371
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-0.0820354223251343,-133.736404418945,-26.8737049102783,0.467051714658737,0.357769548892975,152.999877929688,117.20051574707,90.0400466918945,0.0495705604553223,-21.5868396759033,250.936920166016,50.1207122802734,57.1922721862793,38.3933181762695,43.1123580932617,-43.8102531433105,0.46602588891983,1.0,15.5491724014282,237.54655456543,-8.80346584320068,6.11282777786255,0.284510135650635,1.0,0.274858772754669,0.532948315143585,8.88075923919678,0.725141227245331,-0.408247470855713,174.586715698242
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,-0.0298092011362314,-122.204727172852,-14.3232946395874,0.725428819656372,0.671947419643402,348.567932128906,322.870147705078,35.2266044616699,0.0270405281335115,216.636703491211,445.074859619141,167.486587524414,63.3928298950195,155.138824462891,27.3162460327148,-58.7192649841309,0.296509265899658,2.0,34.357479095459,445.272521972656,-6.88233089447021,21.522518157959,0.252203226089478,0.0,0.0733125284314156,0.274571180343628,0.190354838967323,0.926687479019165,-0.254328727722168,131.931213378906
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.0194836985319853,-13.6542797088623,-5.56589269638062,0.901922941207886,0.439548999071121,257.651611328125,125.565612792969,13.2996301651001,0.0304397791624069,229.634002685547,139.21989440918,73.6031265258789,8.00376510620117,35.8702278137207,14.2615995407104,-3.90060710906982,0.77616161108017,1.0,17.603515625,272.369567871094,-1.59000408649445,15.0344839096069,0.123332180082798,0.0,0.0465560518205166,0.0980770736932755,0.0,0.953443944454193,-0.0477975197136402,28.017599105835
+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-,-0.0455956198275089,-190.88037109375,-21.2371616363525,0.603972434997559,0.624999463558197,281.313415527344,291.107238769531,72.844482421875,0.0519541017711163,96.8548889160156,481.987609863281,131.027908325195,85.9156112670898,135.589584350586,45.4359245300293,-88.906723022461,0.348272353410721,2.0,30.7899303436279,392.927459716797,-9.89167404174805,12.2520704269409,0.210458964109421,1.0,0.15639516711235,0.396027565002441,8.05450534820557,0.843604803085327,-0.409815102815628,184.458526611328
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-0.083575576543808,-76.3337783813477,-25.1774272918701,0.46046644449234,0.216254085302353,138.717086791992,65.1472854614258,0.0,0.0253796093165874,-23.8192291259766,141.481063842773,41.7889938354492,48.9646186828613,19.6258411407471,32.8231201171875,-22.9958095550537,0.359045296907425,0.0,15.4007577896118,301.25341796875,-7.58478546142578,7.39924192428589,0.152107939124107,0.0,0.0,0.53953355550766,0.516627669334412,1.0,-0.253387272357941,162.536315917969
+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,-0.0416653007268906,-239.59684753418,-26.0102996826172,0.80346131324768,1.56901550292969,501.574920654297,979.485656738281,92.8135681152344,0.0324585326015949,378.882202148438,1219.08251953125,313.117004394531,76.5931091308594,611.461242675781,46.2731132507324,-149.572570800781,0.166259571909904,6.0,44.5110664367676,531.4541015625,-16.2373886108398,36.6909332275391,0.140999615192413,0.0,0.148675918579102,0.196538656949997,0.0266054850071669,0.851324081420898,-0.383804678916931,122.692733764648
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,-0.00141293264459819,-4.24252462387085,-0.451775252819061,0.97000139951706,0.429037123918533,310.151123046875,137.181594848633,0.0,0.0269007664173841,300.559265136719,141.424118041992,99.1686325073242,3.06692290306091,43.8628463745117,9.0531063079834,-1.35651731491089,0.106487363576889,0.0,28.2686882019043,319.742950439453,-0.144451960921288,17.4913120269775,0.0676003396511078,0.0,0.0,0.0299985930323601,1.46704435348511,1.0,-0.0132685471326113,9.59183883666992
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,-0.0690785124897957,-86.3062973022461,-31.2094211578369,0.730393588542938,0.517519176006317,329.989166259766,233.813293457031,118.222061157227,0.0450651608407497,208.18196105957,320.119598388672,149.087905883789,55.0320510864258,105.63599395752,51.569694519043,-38.9928741455078,0.370631188154221,2.0,24.28151512146,333.574310302734,-14.100302696228,14.4384841918945,0.162536129355431,0.0,0.261671125888824,0.269606441259384,9.17010688781738,0.738328874111176,-0.191029205918312,121.807205200195
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-0.0746107921004295,-157.197769165039,-31.9364204406738,0.435620367527008,0.283464461565018,186.463043212891,121.334190368652,45.16748046875,0.0237169805914164,-55.1141548156738,278.531951904297,79.8136901855469,103.404762268066,51.9359169006348,42.0882415771484,-67.2869720458984,0.451696962118149,1.0,23.2427577972412,382.872772216797,-13.6700735092163,8.3572416305542,0.2481559664011,0.0,0.105521567165852,0.564379632472992,0.234125107526779,0.894478440284729,-0.367249965667725,241.577194213867
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,-0.042702317237854,-48.0345993041992,-15.9110975265503,0.727410018444061,0.344013065099716,271.03662109375,128.18098449707,46.8477325439453,0.0209275279194117,169.468231201172,176.215591430664,100.989601135254,37.8448905944824,47.7608757019043,23.7087993621826,-17.8979320526123,0.633243381977081,1.0,19.3635158538818,325.757263183594,-5.92855453491211,14.0764837265015,0.273980647325516,0.0,0.125730276107788,0.272589951753616,1.02534222602844,0.874269723892212,-0.12891560792923,101.568382263184
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,-0.0257904175668955,-135.679656982422,-11.4769620895386,0.618647813796997,0.494610548019409,275.303680419922,220.106033325195,9.15970611572266,0.0398151390254498,105.598617553711,355.785675048828,122.512550354004,75.5202407836914,97.9491119384766,29.19504737854,-60.3786354064941,0.323671162128448,1.0,29.554723739624,435.849060058594,-5.10734844207764,12.6852769851685,0.16748870909214,1.0,0.0205832049250603,0.381352216005325,2.25646281242371,0.97941678762436,-0.304892092943192,169.705078125
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,-0.0309273395687342,-60.0625267028809,-11.9978828430176,0.76964271068573,0.517283618450165,298.573455810547,200.673843383789,54.2416496276855,0.0396658927202225,209.209167480469,260.736358642578,115.827919006348,34.6677856445312,77.8489608764648,27.3857803344727,-23.3005218505859,0.535416007041931,0.0,24.6435165405273,333.696105957031,-4.65443181991577,13.118483543396,0.324070870876312,1.0,0.139820501208305,0.230357304215431,9.13344860076904,0.860179483890533,-0.154825165867805,89.3642959594727
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.0263967122882605,-94.457664489746,-13.0538320541382,0.813638865947723,0.83392184972763,402.364685058594,412.395141601562,16.936014175415,0.0254717469215393,310.204467773438,506.852813720703,198.979370117188,45.5755271911621,203.939682006836,25.6502456665039,-46.711669921875,0.313799649477005,2.0,40.6830673217773,477.588897705078,-6.45544528961182,33.2229347229004,0.213161021471024,0.0,0.0342470407485962,0.186361134052277,0.234853640198708,0.965752959251404,-0.191006883978844,92.1602249145508
+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,-0.0356910191476345,-83.4080047607422,-15.1223602294922,0.78360915184021,0.712865769863129,332.016876220703,302.042724609375,57.3173675537109,0.0445575788617134,240.331619262695,385.450744628906,140.676239013672,38.8472328186035,127.976142883301,34.0015029907227,-35.340145111084,0.430741906166077,1.0,32.5906867980957,366.384735107422,-6.40737628936768,17.4913120269775,0.23100072145462,1.0,0.135277509689331,0.216390818357468,6.51040649414062,0.864722490310669,-0.196855291724205,91.6852493286133
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,-0.0430727861821651,-121.023536682129,-15.7233591079712,0.630084335803986,0.564707279205322,230.006988525391,206.141647338867,5.65486669540405,0.0544969737529755,94.9723739624023,327.165191650391,83.9621276855469,49.2932548522949,75.2502822875977,35.6170234680176,-44.1786270141602,0.301102817058563,1.0,22.9411373138428,359.386749267578,-5.73968029022217,11.8188629150391,0.137648597359657,0.0,0.0154910199344158,0.369915693998337,6.02923631668091,0.984508991241455,-0.331533521413803,135.034622192383
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,-0.0678759813308716,-64.5182876586914,-22.3768463134766,0.745416462421417,0.573018610477448,245.74333190918,188.908493041992,84.5641326904297,0.0475784465670586,161.81413269043,253.426788330078,81.0148239135742,27.669153213501,62.2779426574707,38.0621528625488,-21.2699089050293,0.51308262348175,2.0,16.2767238616943,245.1083984375,-7.37703132629395,12.6852769851685,0.27290004491806,2.0,0.256509482860565,0.254583537578583,7.3652720451355,0.743490517139435,-0.19570417702198,83.92919921875
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,-0.0126400496810675,-23.6370391845703,-3.92860341072083,0.809773743152618,0.323740392923355,251.682540893555,100.620460510254,0.0,0.0300409998744726,192.55908203125,124.257499694824,78.2244491577148,18.3759288787842,31.2734432220459,13.2655267715454,-7.34653377532959,0.217903792858124,0.0,17.2279300689697,310.805999755859,-1.22103357315063,10.9320697784424,0.153654783964157,0.0,0.0,0.190226256847382,3.11023020744324,1.0,-0.0760507807135582,59.1234664916992
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,-0.0144196217879653,-40.4680709838867,-5.84410953521729,0.789494812488556,0.374485015869141,319.973297119141,151.774536132812,0.0,0.0191879142075777,234.657928466797,192.242614746094,129.681564331055,34.5773582458496,61.5125045776367,13.6207542419434,-16.4012508392334,0.182692155241966,0.0,31.8822746276855,405.288696289062,-2.36855149269104,21.9577255249023,0.0512381382286549,0.0,0.0,0.210505217313766,1.16069638729095,1.0,-0.0998499915003777,85.3153839111328
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-0.0757931992411613,-312.34765625,-40.5289688110352,0.465448826551437,0.508610844612122,248.889892578125,271.969940185547,67.0962066650391,0.0409385226666927,-36.9511528015137,584.317565917969,133.089126586914,152.848052978516,145.430740356445,62.4200630187988,-167.021957397461,0.283772706985474,1.0,34.1783447265625,467.634735107422,-21.6720943450928,12.4596557617188,0.137083455920219,0.0,0.125476568937302,0.53455114364624,6.13468074798584,0.874523401260376,-0.584121108055115,285.841033935547
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,-0.0238963700830936,-60.0911560058594,-9.65471935272217,0.801933467388153,0.602185249328613,324.000793457031,243.297622680664,22.0009651184082,0.0397212356328964,243.977066040039,303.388763427734,130.904266357422,32.3315467834473,98.2982025146484,25.7030735015869,-24.2783012390137,0.402765035629272,1.0,28.7018947601318,382.023559570312,-3.90074348449707,15.7381048202515,0.165264591574669,1.0,0.0544545315206051,0.198066517710686,3.82782292366028,0.945545494556427,-0.148731455206871,80.0237274169922
+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,-0.0608040504157543,-307.022796630859,-33.3049736022949,0.649226665496826,1.03744184970856,355.609130859375,568.251220703125,121.62565612793,0.0359929203987122,163.475616455078,875.273986816406,194.782302856445,105.239738464355,311.255432128906,53.019832611084,-168.169479370117,0.19729195535183,4.0,39.8502731323242,426.117034912109,-18.2425556182861,25.4257259368896,0.17197597026825,0.0,0.2220488935709,0.350773334503174,0.45430663228035,0.777951121330261,-0.560523748397827,192.133529663086
+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,-0.0431476198136806,-265.1962890625,-30.362133026123,0.756303071975708,1.16960120201111,532.195617675781,823.025390625,97.9892349243164,0.0248976461589336,360.710876464844,1088.2216796875,374.49560546875,120.670440673828,579.146789550781,47.8821182250977,-186.613403320312,0.204083532094955,4.0,45.1846199035645,605.691101074219,-21.3652362823486,34.1713829040527,0.169062048196793,0.0,0.139252483844757,0.243696928024292,0.223304495215416,0.860747516155243,-0.376870363950729,171.484741210938
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,-0.0398113541305065,-41.9132308959961,-14.2647228240967,0.800725162029266,0.470030188560486,286.906158447266,168.41552734375,43.6011428833008,0.0255290400236845,215.50439453125,210.328765869141,102.800735473633,25.5838108062744,60.3446159362793,23.411979675293,-15.0178413391113,0.510160505771637,1.0,24.2171020507812,314.706756591797,-5.1111626625061,16.2628974914551,0.221254453063011,0.0,0.121686242520809,0.199274837970734,0.626233875751495,0.878313779830933,-0.116975463926792,71.4017486572266
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,-0.0312880799174309,-40.5985908508301,-11.8901777267456,0.76815789937973,0.353964507579803,291.917388916016,134.514511108398,0.0,0.0218866840004921,203.812133789062,175.11311340332,110.935211181641,33.4819869995117,51.1185607910156,20.207612991333,-15.4283838272095,0.310888767242432,0.0,25.3718948364258,380.022613525391,-4.51853656768799,17.6881046295166,0.0989908128976822,0.0,0.0,0.23184210062027,2.08257555961609,1.0,-0.106832042336464,88.1052474975586
+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,-0.0279297232627869,-101.304611206055,-15.5171566009521,0.826041579246521,0.865845084190369,458.931030273438,481.044982910156,56.7752304077148,0.0360520370304585,362.283447265625,582.349609375,254.972244262695,53.6953239440918,267.25830078125,35.5468978881836,-56.2826728820801,0.343831390142441,0.0,43.2050323486328,498.803375244141,-8.62100028991699,26.236967086792,0.207774221897125,1.0,0.102191179990768,0.173958420753479,4.4768853187561,0.897808849811554,-0.182340741157532,96.647575378418
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.0610284917056561,-145.583541870117,-22.7450637817383,0.64979076385498,0.724775731563568,242.174285888672,270.120880126953,89.3884887695312,0.0464500412344933,111.652755737305,415.704437255859,90.257339477539,48.6448249816895,100.672920227051,40.0567970275879,-54.2583770751953,0.321144431829453,2.0,22.7851371765137,283.307312011719,-8.47698974609375,11.158863067627,0.196444407105446,2.0,0.239843025803566,0.350209265947342,1.01256036758423,0.760156989097595,-0.390622973442078,130.521530151367
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,-0.0612853839993477,-36.7924385070801,-17.8868083953857,0.730624377727509,0.341915249824524,213.240707397461,99.7917022705078,53.9959259033203,0.025911757722497,134.620483398438,136.584136962891,62.236629486084,22.9461708068848,29.1252994537354,25.4494380950928,-10.7382755279541,0.64710658788681,1.0,16.2699298858643,237.865005493164,-5.22046041488647,11.8900699615479,0.256288975477219,0.0,0.185005679726601,0.269375622272491,2.35350322723389,0.81499433517456,-0.126061543822289,78.6202239990234
+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-,-0.0448301732540131,-280.068054199219,-29.1478519439697,0.727126061916351,1.14782357215881,472.765594482422,746.296264648438,108.734336853027,0.0484575144946575,295.347381591797,1026.3642578125,307.384521484375,115.354423522949,485.229705810547,60.6541442871094,-182.095703125,0.199881196022034,2.0,46.0950660705566,541.449462890625,-18.9514598846436,27.5409336090088,0.14341676235199,0.0,0.167236313223839,0.272873908281326,3.24287962913513,0.832763671875,-0.430752128362656,177.418182373047
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,-0.08525001257658,-171.469085693359,-35.1317405700684,0.6929771900177,0.939136922359467,285.577606201172,387.020629882812,113.294799804688,0.0480578169226646,159.052749633789,558.48974609375,117.687240600586,52.1412086486816,159.492156982422,54.9364852905273,-70.6628341674805,0.265454649925232,1.0,25.7159309387207,298.807678222656,-14.4778776168823,15.7220697402954,0.160900101065636,1.0,0.274919003248215,0.3070228099823,1.2564822435379,0.725081026554108,-0.416083633899689,126.524864196777
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,-0.0843846201896667,-152.309020996094,-28.6977558135986,0.504955470561981,0.456824988126755,171.726654052734,155.358306884766,86.749137878418,0.0484403185546398,3.37054443359375,307.667327880859,58.4012756347656,57.255012512207,52.8346824645996,45.1714744567871,-51.7976760864258,0.394323974847794,1.0,16.0731716156006,253.333618164062,-9.75961208343506,6.94882822036743,0.271044045686722,1.0,0.255082428455353,0.495044529438019,2.25032782554626,0.744917571544647,-0.447858691215515,168.356109619141
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,-0.0341785363852978,-186.261962890625,-16.6072025299072,0.654926359653473,0.727548182010651,318.225891113281,353.512542724609,30.5222339630127,0.0478158481419086,150.556091308594,539.774475097656,154.624588012695,81.4700317382812,171.770217895508,39.8407173156738,-90.5038833618164,0.30671900510788,1.0,33.450309753418,455.373474121094,-8.06936836242676,15.4676914215088,0.11171367764473,1.0,0.062816433608532,0.345073640346527,3.31158947944641,0.937183558940887,-0.383337318897247,167.669799804688
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,-0.00672273989766836,-50.557056427002,-4.00924921035767,0.901171803474426,0.773021757602692,537.433044433594,461.008026123047,2.26783728599548,0.0259278640151024,478.494720458984,511.565063476562,320.509674072266,35.1491165161133,274.931976318359,19.4718837738037,-30.1507797241211,0.368350714445114,1.0,40.2234115600586,594.103515625,-2.3910014629364,30.1765880584717,0.142149403691292,1.0,0.00380272651091218,0.0988282039761543,0.974837183952332,0.996197283267975,-0.0847744569182396,58.9383087158203
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-0.0602104514837265,-136.472274780273,-24.3525466918945,0.701532781124115,0.793091356754303,283.739929199219,320.771453857422,86.4178085327148,0.0425144471228123,163.022735595703,457.243743896484,114.760650634766,48.8249359130859,129.738311767578,41.5478172302246,-55.1971855163574,0.286701619625092,2.0,28.3591022491455,318.039337158203,-9.84956169128418,20.8208980560303,0.268463432788849,1.0,0.213663697242737,0.298467218875885,2.12758898735046,0.786336302757263,-0.33742082118988,120.71720123291
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,-0.0348622165620327,-44.5675239562988,-15.0029306411743,0.821271300315857,0.475871592760086,353.433532714844,204.791000366211,45.3098754882812,0.0294002369046211,276.517761230469,249.358520507812,152.099868774414,33.1006469726562,88.1316604614258,27.6553020477295,-19.1796035766602,0.516848385334015,1.0,25.550687789917,385.039428710938,-6.45650053024292,18.449312210083,0.223621174693108,0.0,0.10528627038002,0.178728699684143,6.47701025009155,0.894713699817657,-0.103561282157898,76.915771484375
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.0364617519080639,-21.4632816314697,-10.2530879974365,0.824703931808472,0.359091281890869,231.907730102539,100.976890563965,25.2037944793701,0.0356970131397247,182.6142578125,122.44017791748,65.2127227783203,13.8613796234131,28.3948230743408,20.291130065918,-6.03550004959106,0.874144494533539,1.0,13.1763439178467,255.99739074707,-2.88318061828613,10.6616563796997,0.129341155290604,0.0,0.089629054069519,0.175296068191528,3.50508189201355,0.910370945930481,-0.0763271376490593,49.2934608459473
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,-0.0236582923680544,-52.823860168457,-10.6826019287109,0.82249003648758,0.542056322097778,371.384948730469,244.758651733398,0.0,0.0234266184270382,291.232574462891,297.58251953125,167.69416809082,36.1917877197266,110.51766204834,21.2605953216553,-23.8519439697266,0.244894787669182,0.0,38.0694465637207,451.537322998047,-4.8235936164856,28.6105537414551,0.0573998279869556,0.0,0.0,0.177509963512421,1.21520030498505,1.0,-0.116986699402332,80.1523666381836
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,-0.0896849110722542,-74.4616775512695,-32.3911590576172,0.657594561576843,0.395952701568604,237.500930786133,143.004730224609,123.287879943848,0.0410397239029408,113.835678100586,217.466415405273,85.7773132324219,44.6637115478516,51.6484756469727,47.2133178710938,-26.8930397033691,0.436140477657318,2.0,18.0943431854248,237.878326416016,-11.6985912322998,10.065655708313,0.191265404224396,0.0,0.341360509395599,0.342405408620834,11.7293262481689,0.658639490604401,-0.206170111894608,123.665260314941
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,-0.0741996690630913,-197.620315551758,-27.1026840209961,0.383070051670074,0.335941463708878,139.922805786133,122.708297729492,8.95353889465332,0.0390515960752964,-85.4212799072266,320.32861328125,51.1091690063477,82.3107299804688,44.8212776184082,41.3669395446777,-72.1841583251953,0.304477363824844,2.0,19.9639644622803,356.313354492188,-9.89971256256104,10.6560354232788,0.168964266777039,2.0,0.0245123207569122,0.616929948329926,0.191293150186539,0.97548770904541,-0.541029930114746,225.344085693359
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,-0.0668769404292107,-258.966674804688,-34.0326347351074,0.597188234329224,0.754455745220184,303.899780273438,383.930755615234,170.718872070312,0.0645552650094032,98.9151306152344,642.897399902344,154.649856567383,104.313491821289,195.376373291016,66.8837966918945,-131.784103393555,0.285271525382996,0.0,30.1939296722412,338.165557861328,-17.318675994873,12.8480701446533,0.172388166189194,2.0,0.335476696491241,0.402811795473099,6.6165599822998,0.664523303508759,-0.508890926837921,204.984634399414
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,-0.0909451693296432,-115.605178833008,-29.1991596221924,0.580540418624878,0.498343706130981,186.390228271484,159.999877929688,94.4990158081055,0.0572072714567184,51.7171516418457,275.605072021484,59.8430671691895,43.2385864257812,51.3700904846191,47.5663146972656,-37.116584777832,0.419312238693237,1.0,17.9247589111328,226.564300537109,-9.3747787475586,7.51724195480347,0.254016548395157,1.0,0.294331401586533,0.419459581375122,3.19180011749268,0.705668568611145,-0.36006972193718,134.673080444336
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-0.0918227657675743,-162.388854980469,-32.7432250976562,0.46713200211525,0.399213373661041,166.575332641602,142.35612487793,95.1965255737305,0.0525268912315369,-23.4409122467041,304.744964599609,59.399356842041,67.758186340332,50.7629928588867,51.4738693237305,-57.906494140625,0.421178668737411,1.0,20.3079643249512,261.395050048828,-11.6759576797485,7.71403503417969,0.255148530006409,1.0,0.266962349414825,0.532868027687073,5.46943140029907,0.733037650585175,-0.455391734838486,190.016235351562
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,-0.0419695526361465,-94.539436340332,-17.7377128601074,0.72804456949234,0.598838865756989,307.695556640625,253.088989257812,47.3975448608398,0.0391349904239178,192.758270263672,347.628448486328,130.042266845703,48.5762825012207,106.963729858398,34.2774467468262,-39.9554748535156,0.458809375762939,1.0,27.3106880187988,375.235321044922,-7.49654006958008,17.4913120269775,0.257470935583115,1.0,0.112148262560368,0.27195543050766,5.27429676055908,0.88785171508789,-0.223691642284393,114.937301635742
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,-0.0584386065602303,-71.2016830444336,-21.2214336395264,0.687493026256561,0.43134418129921,249.656677246094,156.638610839844,89.7639846801758,0.0529906749725342,136.17268371582,227.840301513672,90.6604919433594,41.2106513977051,56.8818511962891,40.4645042419434,-25.8562259674072,0.574418127536774,0.0,18.4563446044922,273.376678466797,-7.70636558532715,8.74565601348877,0.347115725278854,1.0,0.247187912464142,0.312506973743439,13.3152313232422,0.752812087535858,-0.196071907877922,113.483985900879
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,-0.0565554797649384,-66.4790649414062,-17.4257278442383,0.646376311779022,0.394378125667572,199.159790039062,121.514762878418,47.1609992980957,0.0380513407289982,90.2021942138672,187.993835449219,61.3645973205566,33.5717315673828,37.4408111572266,29.1500072479248,-20.4833564758301,0.487374514341354,1.0,20.216344833374,260.956390380859,-5.36916971206665,9.70365619659424,0.245790988206863,0.0,0.153061792254448,0.353623658418655,3.65619301795959,0.846938192844391,-0.215758889913559,108.95760345459
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,-0.0619199983775616,-160.05876159668,-24.5189590454102,0.536595404148102,0.468052923679352,212.47998046875,185.338668823242,52.0851173400879,0.0359171070158482,28.9819450378418,345.397430419922,84.1374053955078,72.6611862182617,73.3900375366211,38.7413444519043,-63.379753112793,0.361276686191559,2.0,22.531551361084,343.892913818359,-9.70896911621094,10.9464492797852,0.335848987102509,0.0,0.13153538107872,0.463404595851898,2.72499537467957,0.868464648723602,-0.404211223125458,183.498031616211
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,-0.0514331422746181,-104.742324829102,-19.7299747467041,0.755913496017456,0.845604002475739,289.9716796875,324.377349853516,59.5423011779785,0.0319422110915184,196.339050292969,429.119689941406,111.234390258789,35.9178848266602,124.432556152344,31.9831466674805,-40.1796073913574,0.335267573595047,3.0,27.5811023712158,324.06201171875,-7.56850385665894,20.094898223877,0.257784575223923,0.0,0.15521802008152,0.244086503982544,0.291851162910461,0.844781994819641,-0.273047804832458,93.6326446533203
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,-0.103704176843166,-301.257019042969,-40.1397323608398,0.344468027353287,0.408991247415543,133.329788208008,158.304138183594,73.6632537841797,0.0390816330909729,-120.400382995605,459.561157226562,51.606616973877,98.2087860107422,61.2731895446777,55.2666664123535,-116.604530334473,0.303528368473053,0.0,20.1641712188721,313.396697998047,-15.5364828109741,9.23782825469971,0.352824836969376,1.0,0.190314844250679,0.655531942844391,0.0,0.809685170650482,-0.778321385383606,253.730163574219
+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,,,7.38203477859497,,1.0,,,,,,
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,-0.0884759724140167,-102.833961486816,-28.4113903045654,0.522820830345154,0.350865662097931,167.888153076172,112.669921875,71.7775650024414,0.0493828542530537,14.6564540863037,215.503890991211,53.9122161865234,49.205738067627,36.180549621582,44.2692031860352,-33.0220260620117,0.587085962295532,1.0,16.1827583312988,249.34228515625,-9.12346172332764,9.13924217224121,0.312619924545288,1.0,0.223522663116455,0.477179139852524,13.6517763137817,0.776477336883545,-0.320235460996628,153.231704711914
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-0.115638919174671,-166.518768310547,-33.3677825927734,0.0609493590891361,0.0374558828771114,17.587028503418,10.8079500198364,0.0,0.0051409644074738,-253.377426147461,177.326721191406,5.07476329803467,78.1872024536133,3.11865019798279,34.8512153625488,-48.0492401123047,0.225695297122002,0.0,15.0867929458618,288.551483154297,-9.62832355499268,3.19320702552795,0.500237584114075,0.0,0.0,0.939050614833832,0.0,1.0,-0.577085137367249,270.964447021484
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,-0.0449241362512112,-64.5503997802734,-15.0953855514526,0.715911865234375,0.484106510877609,240.560363769531,162.669235229492,55.9618034362793,0.0426950193941593,145.101211547852,227.219635009766,80.8329696655273,32.0761375427246,54.6600341796875,29.441743850708,-21.6901931762695,0.53296959400177,0.0,21.5499305725098,280.057708740234,-5.07234382629395,10.9320697784424,0.322068750858307,1.0,0.166543319821358,0.284088134765625,6.98944854736328,0.833456695079803,-0.192103132605553,95.4591522216797
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,-0.0431043095886707,-93.6930389404297,-14.9856557846069,0.639794230461121,0.478676289319992,222.431045532227,166.416732788086,64.1291809082031,0.0561408661305904,97.2018127441406,260.109771728516,77.330436706543,43.5372314453125,57.8564872741699,34.503604888916,-32.5733489990234,0.480864614248276,0.0,23.7363433837891,283.531097412109,-5.2099175453186,8.74565601348877,0.291127324104309,1.0,0.184459328651428,0.360205769538879,10.5943470001221,0.815540671348572,-0.269495964050293,125.229232788086
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,-0.0649542286992073,-76.8005218505859,-26.5720272064209,0.574424982070923,0.253398567438126,234.990646362305,103.66242980957,62.2035331726074,0.0404283218085766,60.8928031921387,180.462951660156,96.131965637207,71.2214202880859,42.4071044921875,43.1107902526855,-31.4182090759277,0.594525456428528,1.0,11.4739646911621,346.884948730469,-10.8703107833862,6.12603521347046,0.270425617694855,0.0,0.152053982019424,0.425575017929077,17.0430603027344,0.847945988178253,-0.187735736370087,174.097839355469
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,-0.0980981588363647,-211.219802856445,-37.2135848999023,0.407470285892487,0.382895082235336,154.57405090332,145.251434326172,62.3507957458496,0.0399755872786045,-70.202392578125,356.471221923828,58.6377410888672,85.2690505981445,55.1012001037598,52.378345489502,-80.126335144043,0.272688388824463,1.0,19.5181713104248,316.999694824219,-14.1169919967651,8.64182758331299,0.443430304527283,0.0,0.164361983537674,0.592529714107513,0.0,0.835638046264648,-0.55679327249527,224.776443481445
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-0.0623578205704689,-158.559799194336,-24.5104598999023,0.37978732585907,0.247020155191422,149.27978515625,97.0941162109375,0.0,0.0197377298027277,-94.501953125,255.653915405273,58.6761360168457,95.8212127685547,38.1639595031738,32.2686004638672,-62.3237533569336,0.194819450378418,0.0,21.7287578582764,393.0615234375,-9.63411808013916,9.0712423324585,0.202244848012924,0.0,0.0,0.62021267414093,1.25934493541718,1.0,-0.403396904468536,243.78173828125
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,-0.0710423216223717,-200.904571533203,-31.7264595031738,0.502587378025055,0.454548448324203,224.448181152344,202.994674682617,88.6826171875,0.0541852302849293,2.31099319458008,403.899261474609,100.23526763916,99.2032089233398,90.6544494628906,55.9247894287109,-89.7210388183594,0.381090223789215,2.0,21.2727584838867,357.902740478516,-14.1685724258423,7.84924221038818,0.24265168607235,2.0,0.198579326272011,0.497412592172623,5.74907684326172,0.80142068862915,-0.449868261814117,222.137176513672
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,-0.0833827927708626,-243.184814453125,-33.2666168212891,0.416899561882019,0.435805112123489,166.327331542969,173.86994934082,47.5918388366699,0.0255620405077934,-66.3079452514648,417.054748535156,66.3583908081055,92.8127822875977,69.3676071166992,43.464916229248,-97.0216522216797,0.301402568817139,2.0,24.5687580108643,351.370788574219,-13.2721366882324,11.10924243927,0.282447218894958,0.0,0.119288973510265,0.583100438117981,0.266477525234222,0.880711019039154,-0.609542846679688,232.635284423828
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,-0.0347368456423283,-73.6179580688477,-16.1268348693848,0.88047844171524,1.16814661026001,408.7685546875,542.320617675781,49.4506301879883,0.0514227896928787,353.27978515625,615.938598632812,189.773803710938,25.7610702514648,251.776336669922,40.000244140625,-34.177677154541,0.248686894774437,4.0,38.0030326843262,414.806701660156,-7.48700141906738,28.8769683837891,0.0891024321317673,2.0,0.106515564024448,0.119521588087082,2.60583162307739,0.89348441362381,-0.15857145190239,55.4887733459473
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,-0.0525311641395092,-134.10237121582,-24.1729431152344,0.781264364719391,1.04088413715363,359.509582519531,478.977264404297,93.9242248535156,0.0303886793553829,258.855346679688,613.079650878906,165.433319091797,46.317440032959,220.408004760742,38.1567115783691,-61.7090644836426,0.237101957201958,4.0,32.8102722167969,366.239593505859,-11.123514175415,25.4257259368896,0.196231469511986,0.0,0.204110413789749,0.218735665082932,0.777573108673096,0.795889616012573,-0.291423112154007,100.654243469238
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,-0.0836794003844261,-155.103805541992,-31.5803699493408,0.403253555297852,0.27772319316864,152.186767578125,104.811958312988,65.0572738647461,0.0411627925932407,-73.0236587524414,259.915771484375,57.4348602294922,84.993782043457,39.555736541748,47.1150932312012,-58.5357398986816,0.520342409610748,0.0,18.3891716003418,312.339935302734,-11.9183435440063,5.21282815933228,0.316354215145111,1.0,0.172384083271027,0.596746444702148,9.70678520202637,0.827615916728973,-0.41098290681839,225.210433959961
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,-0.0439992845058441,-28.4233474731445,-13.7626285552979,0.851480662822723,0.5209681391716,266.336395263672,162.954711914062,58.8496208190918,0.0419534966349602,219.880722045898,191.378067016602,83.3079223632812,14.5309686660767,50.9709434509277,26.8853492736816,-8.89059829711914,0.640988647937775,1.0,21.1235160827637,253.942459106445,-4.30484104156494,13.118483543396,0.34344345331192,1.0,0.188142940402031,0.148519352078438,8.63095664978027,0.811857044696808,-0.090869776904583,46.455680847168
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,-0.0392497628927231,-49.0633888244629,-14.0329074859619,0.845680594444275,0.752025783061981,302.354888916016,268.870635986328,41.4889030456543,0.0313204675912857,247.181304931641,317.934020996094,108.100486755371,19.7261276245117,96.12890625,25.2308673858643,-17.5415592193604,0.443527340888977,2.0,28.6510677337646,316.039581298828,-5.01716423034668,22.7509326934814,0.235910564661026,1.0,0.116043634712696,0.154319405555725,2.06143569946289,0.883956372737885,-0.137229323387146,55.173583984375
+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,-0.0238114725798368,-201.386642456055,-12.930193901062,0.612338423728943,0.585801720619202,332.514282226562,318.104217529297,7.53982257843018,0.0365231484174728,122.004859924316,519.490844726562,180.563140869141,114.31160736084,172.738128662109,32.763126373291,-109.357719421387,0.258456826210022,1.0,39.6883087158203,535.48388671875,-7.02140188217163,15.5316905975342,0.0745031982660294,0.0,0.0138848861679435,0.387661576271057,0.47329106926918,0.986115097999573,-0.3708615899086,210.509414672852
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-0.0367755107581615,-195.329727172852,-21.3017253875732,0.71512097120285,0.84650856256485,414.224334716797,490.328826904297,49.8607635498047,0.0264010671526194,249.211944580078,685.658569335938,239.933929443359,95.5812225341797,284.016448974609,36.5941925048828,-113.142150878906,0.251584976911545,3.0,38.5850677490234,529.375915527344,-12.3387403488159,35.3209342956543,0.315075814723969,0.0,0.0860801190137863,0.284878998994827,1.1108478307724,0.913919866085052,-0.337219178676605,165.01237487793
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,-0.0360882356762886,-30.6638298034668,-11.403468132019,0.817495405673981,0.434676855802536,258.319152832031,137.352890014648,29.8058605194092,0.0327138751745224,200.649795532227,168.016723632812,81.6258926391602,18.2228584289551,43.4019393920898,21.7406768798828,-9.6894178390503,0.61592823266983,1.0,18.5683097839355,286.182647705078,-3.60336494445801,13.5516910552979,0.222987800836563,1.0,0.094325765967369,0.182504624128342,5.25358867645264,0.90567421913147,-0.0970409587025642,57.6693649291992
+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,-0.0476982146501541,-247.145004272461,-26.0287857055664,0.726933300495148,1.20566272735596,396.685485839844,657.926818847656,86.9006729125977,0.031036376953125,247.673736572266,905.071838378906,216.470184326172,81.3153076171875,359.028869628906,42.9652519226074,-134.866348266602,0.18797579407692,4.0,46.0374450683594,458.796600341797,-14.2038373947144,29.7985534667969,0.177267998456955,0.0,0.159247040748596,0.273066729307175,0.596507847309113,0.840752959251404,-0.452897638082504,149.011764526367
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-0.0135117089375854,-37.7487182617188,-4.68161201477051,0.77535742521286,0.376033842563629,268.650146484375,130.290298461914,0.0,0.0320686958730221,190.814743041992,168.039016723633,93.0834045410156,26.9688472747803,45.1437072753906,15.7929525375366,-13.0793857574463,0.127306953072548,0.0,23.841516494751,346.485565185547,-1.62211096286774,13.118483543396,0.127917096018791,0.0,0.0,0.22464257478714,1.67523467540741,1.0,-0.108947448432446,77.8354110717773
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.110702261328697,-350.140319824219,-51.2049560546875,0.229800045490265,0.225856840610504,106.293235778809,104.46932220459,58.0433311462402,0.0349247679114342,-249.960144042969,454.609649658203,49.1655769348145,164.783798217773,48.3219299316406,67.3592910766602,-161.95622253418,0.362385421991348,0.0,22.9287929534912,404.503295898438,-23.6846790313721,3.19320702552795,0.221260190010071,1.0,0.125486448407173,0.770199954509735,6.55404186248779,0.874513566493988,-0.756983876228333,356.253387451172
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,,,,,,,,,,,1.0,22.9283084869385,,,17.0316905975342,,0.0,,,,,,
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,-0.0811214745044708,-317.600067138672,-37.3365097045898,0.544393956661224,0.824530005455017,250.559692382812,379.493530273438,100.869255065918,0.0341543219983578,40.8650093078613,697.093566894531,115.321189880371,96.5128860473633,174.663543701172,53.0561866760254,-146.176818847656,0.208062425255775,4.0,29.5131378173828,359.385101318359,-17.1842918395996,16.8428630828857,0.194940939545631,0.0,0.219159811735153,0.455606043338776,0.147135108709335,0.780840218067169,-0.690053343772888,209.694671630859
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-0.0757553204894066,-135.292343139648,-25.2459144592285,0.451852291822433,0.33465251326561,150.582489013672,111.524963378906,86.9514236450195,0.0467195436358452,-32.0910339355469,246.817321777344,50.1825218200684,60.8770523071289,37.1663665771484,40.8154830932617,-45.0869903564453,0.482346028089523,1.0,16.4191722869873,246.304595947266,-8.4133529663086,6.98282814025879,0.294250011444092,1.0,0.260914772748947,0.548147737979889,8.79421710968018,0.73908519744873,-0.405971199274063,182.673522949219
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,-0.060050118714571,-33.5995101928711,-17.9516716003418,0.73067170381546,0.304917395114899,218.430526733398,91.1534805297852,53.6257019042969,0.0285924151539803,137.916213989258,124.752990722656,65.2986755371094,24.0693321228027,27.2498607635498,26.4992256164551,-10.0443992614746,0.72569751739502,1.0,13.1763439178467,245.319122314453,-5.36655950546265,9.70365619659424,0.286775320768356,0.0,0.179383277893066,0.26932829618454,3.0753755569458,0.820616722106934,-0.11239368468523,80.5142974853516
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,-0.068787582218647,-162.50830078125,-25.5442905426025,0.407528966665268,0.301011502742767,151.336013793945,111.780723571777,11.1035661697388,0.0311444401741028,-68.6782913208008,274.289031982422,56.1986770629883,81.7023849487305,41.5098075866699,37.1097869873047,-60.3475074768066,0.360843002796173,1.0,25.4007587432861,360.246765136719,-9.48588085174561,12.1992416381836,0.17585751414299,1.0,0.0299005173146725,0.59247100353241,2.90607523918152,0.97009950876236,-0.437614530324936,220.014312744141
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,-0.0985738933086395,-219.373733520508,-35.8765678405762,0.260609567165375,0.21244777739048,94.850440979004,77.321662902832,18.5255794525146,0.0268605686724186,-174.25520324707,296.695404052734,34.5213966369629,97.942642211914,28.1416893005371,45.6526374816895,-79.8424072265625,0.366767317056656,1.0,22.3803787231445,345.430511474609,-13.0574960708618,4.29962110519409,0.152148872613907,1.0,0.0509005896747112,0.739390432834625,3.36247897148132,0.94909942150116,-0.602747797966003,269.105651855469
+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,,,9.47686290740967,,2.0,,,,,,
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,-0.0150712039321661,-15.1732816696167,-5.22212791442871,0.935616075992584,0.636355996131897,324.188201904297,220.495483398438,15.1385498046875,0.039613850414753,301.879364013672,235.668762207031,112.330261230469,7.72994804382324,76.4010314941406,18.9482097625732,-5.25749731063843,0.477567970752716,1.0,30.0354804992676,331.358489990234,-1.80945181846619,17.9245185852051,0.174712404608727,1.0,0.0436902679502964,0.0643839314579964,4.39450073242188,0.956309735774994,-0.0437905043363571,22.3088417053223
+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,-0.0385060757398605,-182.263626098633,-22.8407592773438,0.779240608215332,1.0846039056778,462.224395751953,643.357604980469,87.9765853881836,0.0300568789243698,331.275909423828,825.621276855469,274.178955078125,77.6750793457031,381.622283935547,40.6696853637695,-108.113838195801,0.237873703241348,2.0,56.807788848877,505.1962890625,-13.5485181808472,33.7542114257812,0.190481677651405,1.0,0.148315265774727,0.220759376883507,0.245606079697609,0.851684749126434,-0.307269006967545,130.948471069336
+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,-0.0370395146310329,-246.721649169922,-20.2730331420898,0.603061079978943,0.68484365940094,330.076599121094,374.839080810547,45.0010223388672,0.05076914280653,112.817932128906,621.560729980469,180.662567138672,118.91333770752,205.162658691406,48.0607757568359,-135.039459228516,0.324983388185501,1.0,35.2035140991211,502.334259033203,-11.0961465835571,13.118483543396,0.187145680189133,1.0,0.082218386232853,0.396938920021057,5.39447975158691,0.917781591415405,-0.450768768787384,217.258666992188
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,-0.0814726427197456,-122.824478149414,-24.9581470489502,0.46092090010643,0.342813819646835,141.197479248047,105.016815185547,93.0507431030273,0.057872898876667,-23.9428062438965,227.841293334961,43.2541160583496,50.5887031555176,32.1706161499023,42.6868019104004,-37.6257743835449,0.463390409946442,1.0,15.5491724014282,213.287017822266,-7.64562273025513,6.11282777786255,0.295064926147461,1.0,0.30375212430954,0.539079070091248,11.9843807220459,0.69624787569046,-0.400944620370865,165.140274047852
+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,-0.0146842729300261,-118.075775146484,-8.9121732711792,0.872771561145782,1.33458459377289,529.702209472656,809.985595703125,26.2720928192139,0.0297475904226303,452.484771728516,928.061340332031,321.486633300781,46.8647651672363,491.596130371094,26.9665679931641,-71.6624984741211,0.201694160699844,4.0,46.2586517333984,580.647521972656,-5.40897274017334,37.6853485107422,0.195726349949837,0.0,0.0432875975966454,0.127228409051895,0.301902592182159,0.956712424755096,-0.194549277424812,77.217414855957
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,-0.0137099213898182,-34.6723899841309,-4.4817476272583,0.744195640087128,0.308567732572556,243.276168823242,100.870216369629,0.0,0.0302240215241909,159.654205322266,135.542602539062,79.5265197753906,27.3358631134033,32.9742851257324,14.3619241714478,-11.3343391418457,0.141303911805153,0.0,20.7479305267334,326.898132324219,-1.46507489681244,10.9320697784424,0.149598017334938,0.0,0.0,0.255804359912872,3.3226523399353,1.0,-0.106064811348915,83.6219635009766
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,-0.07342129945755,-66.5531997680664,-22.5385398864746,0.667819619178772,0.435863435268402,205.004272460938,133.799392700195,74.6109085083008,0.0588056892156601,103.033027648926,200.352600097656,62.9312896728516,31.3026733398438,41.0731391906738,40.590446472168,-20.4302024841309,0.455542147159576,2.0,15.7959651947021,232.364593505859,-6.9187798500061,7.74403476715088,0.231710523366928,0.0,0.243051677942276,0.332180380821228,10.5588388442993,0.756948351860046,-0.216802969574928,101.971237182617
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,-0.0192732904106379,-50.9058151245117,-8.72403144836426,0.838308870792389,0.583074331283569,379.459503173828,263.927886962891,16.5817184448242,0.0300440639257431,306.270202636719,314.833709716797,171.76188659668,33.1290435791016,119.466636657715,22.3234405517578,-23.0424556732178,0.471219152212143,1.0,27.8490676879883,436.067077636719,-3.9489221572876,20.110933303833,0.170452907681465,1.0,0.0366326384246349,0.161691129207611,2.79790949821472,0.963367342948914,-0.112462066113949,73.1892929077148
+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,-0.040206640958786,-166.418365478516,-22.0001926422119,0.779261291027069,1.07368552684784,426.394683837891,587.497192382812,72.9357604980469,0.024764271453023,305.611297607422,753.915588378906,233.313827514648,66.0900268554688,321.465606689453,35.5506591796875,-91.0604858398438,0.240299105644226,2.0,56.807788848877,474.242340087891,-12.0380239486694,33.7542114257812,0.192416131496429,1.0,0.133294373750687,0.220738738775253,0.181536838412285,0.866705596446991,-0.304139316082001,120.783393859863
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,-0.0448839440941811,-70.6027603149414,-19.042911529541,0.81502616405487,0.733230471611023,345.791168212891,311.087738037109,70.9626388549805,0.026699498295784,267.312316894531,381.690490722656,146.708831787109,33.2962303161621,131.985198974609,30.3707103729248,-29.9546356201172,0.347093939781189,2.0,31.2062740325928,353.307403564453,-8.07933712005615,22.5517253875732,0.291010826826096,0.0,0.167258188128471,0.184973850846291,1.20805060863495,0.832741796970367,-0.166409954428673,78.4788665771484
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,-0.0161719042807817,-65.2536392211914,-6.69164991378784,0.750406563282013,0.474128663539886,310.505065917969,196.186111450195,0.0,0.0297802910208702,207.227691650391,261.439758300781,128.481552124023,42.7343635559082,81.1783676147461,19.0142116546631,-27.0008106231689,0.155320033431053,0.0,31.788688659668,413.782440185547,-2.76888728141785,17.4913120269775,0.0986850187182426,0.0,0.0,0.249593406915665,1.39719343185425,1.0,-0.15770035982132,103.277374267578
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,-0.044419851154089,-96.7715911865234,-19.2696800231934,0.741644680500031,0.640367090702057,321.731292724609,277.796264648438,55.8149185180664,0.0351456999778748,209.654739379883,374.56787109375,139.569549560547,48.6196899414062,120.510200500488,34.5161590576172,-41.9802780151367,0.344407230615616,2.0,31.26389503479,377.992919921875,-8.35933780670166,19.3361053466797,0.173381194472313,0.0,0.128662765026093,0.258355289697647,2.6772289276123,0.871337234973907,-0.223074793815613,112.076553344727
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.087386004626751,-227.860336303711,-40.5273132324219,0.42134702205658,0.357754021883011,195.409576416016,165.916839599609,125.874015808105,0.0543256588280201,-72.954345703125,393.777191162109,90.6257858276367,124.460083007812,76.9478378295898,65.7221145629883,-105.675590515137,0.420676082372665,1.0,22.3223781585693,337.899505615234,-18.7954940795898,6.51962089538574,0.256668001413345,1.0,0.271412670612335,0.57865297794342,9.95357227325439,0.728587329387665,-0.491318136453629,268.363922119141
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,-0.0182672329246998,-106.33065032959,-10.6474771499634,0.810694336891174,0.781228363513947,472.531860351562,455.35693359375,19.2029857635498,0.0345970056951046,362.190673828125,561.687561035156,275.426086425781,64.3148956298828,265.415283203125,30.813138961792,-61.9772682189941,0.313850402832031,1.0,41.0762405395508,563.670043945312,-6.20612764358521,24.4837608337402,0.128780692815781,1.0,0.0329453982412815,0.189305678009987,3.06540846824646,0.96705460548401,-0.182425066828728,110.341178894043
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,-0.0521291382610798,-165.224548339844,-22.6065483093262,0.679002225399017,0.805916488170624,294.459045410156,349.497222900391,90.2300491333008,0.0352921821177006,155.253768920898,514.721801757812,127.696395874023,60.3683700561523,151.564483642578,37.9115104675293,-71.6519927978516,0.254357188940048,4.0,33.639102935791,343.434295654297,-9.80365467071533,24.4208984375,0.205971166491508,1.0,0.208064258098602,0.320997774600983,0.248477756977081,0.791935741901398,-0.380996376276016,139.205291748047
+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,-0.032159585505724,-220.309906005859,-17.5539321899414,0.652119278907776,0.756600737571716,355.951690673828,412.981658935547,26.5423011779785,0.0422964878380299,166.065078735352,633.291564941406,194.292053222656,103.647369384766,225.421188354492,40.6409759521484,-120.253578186035,0.258827358484268,1.0,46.1138954162598,519.295959472656,-9.58160877227783,24.8361053466797,0.142039716243744,0.0,0.0486266762018204,0.347880691289902,1.50234794616699,0.95137333869934,-0.403617560863495,189.886596679688
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,-0.0822038725018501,-136.854339599609,-28.6082859039307,0.600625455379486,0.591401517391205,209.027435302734,205.817337036133,66.6213989257812,0.0433351099491119,70.0386047363281,342.671691894531,72.7449493408203,48.3703765869141,71.6277847290039,43.6896095275879,-47.6275405883789,0.283175587654114,3.0,20.9479293823242,281.394866943359,-9.95614910125732,12.6720695495605,0.192339435219765,3.0,0.191431850194931,0.399374544620514,4.60384750366211,0.808568179607391,-0.393241226673126,138.988830566406
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,-0.0612175092101097,-162.404632568359,-25.6476631164551,0.708423852920532,0.941818952560425,296.800994873047,394.584106445312,80.1874084472656,0.0490033812820911,174.642349243164,556.988708496094,124.347625732422,51.1795310974121,165.314804077148,46.1781005859375,-68.0409774780273,0.296659052371979,3.0,30.3058948516846,338.772216796875,-10.7453355789185,18.3781051635742,0.157797455787659,2.0,0.19139651954174,0.291576147079468,3.13823199272156,0.808603465557098,-0.387637913227081,122.158630371094
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,-0.0437396802008152,-69.5852737426758,-15.8651418685913,0.74163556098938,0.550689458847046,269.004119873047,199.744644165039,43.8865013122559,0.0439629890024662,175.290832519531,269.329925537109,97.5724639892578,33.9914321899414,72.4508514404297,31.8112812042236,-25.2397880554199,0.507853507995605,1.0,22.8835163116455,318.830871582031,-5.75456285476685,13.118483543396,0.285227626562119,1.0,0.120993658900261,0.25836443901062,5.54002141952515,0.879006326198578,-0.191844329237938,93.7132720947266
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,-0.0217075925320387,-96.2474746704102,-9.89707469940186,0.775905013084412,0.7309210896492,353.755950927734,333.24658203125,14.9323825836182,0.0406139045953751,251.585021972656,429.494049072266,161.286865234375,46.5824813842773,151.936080932617,28.4140472412109,-43.8818130493164,0.332853883504868,2.0,32.228687286377,440.994537353516,-4.51234292984009,20.131311416626,0.129535809159279,1.0,0.032751701772213,0.22409500181675,2.65354323387146,0.967248320579529,-0.211102858185768,102.170944213867
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,-0.0873291194438934,-246.202575683594,-34.7493629455566,0.366809189319611,0.35843500494957,145.958038330078,142.625839233398,50.4725074768066,0.0367327183485031,-105.996612548828,388.828399658203,58.0785522460938,100.255950927734,56.752628326416,49.365779876709,-97.9671249389648,0.364541381597519,0.0,19.4371719360352,347.440185546875,-13.8272123336792,6.88482809066772,0.223060309886932,1.0,0.126843169331551,0.633190810680389,5.25529670715332,0.87315684556961,-0.618735134601593,251.954650878906
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,-0.0495629087090492,-100.067916870117,-17.6485786437988,0.567753732204437,0.369122624397278,202.168258666992,131.438812255859,20.5872497558594,0.0342677906155586,48.2521133422852,231.506729125977,71.9889678955078,54.8071403503418,46.8033142089844,29.8508052825928,-35.632625579834,0.462675213813782,1.0,20.9343433380127,335.497161865234,-6.28438377380371,8.50565624237061,0.190973043441772,1.0,0.05781564489007,0.43224623799324,4.52044486999512,0.942184329032898,-0.281023025512695,153.916152954102
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,-0.0704517662525177,-54.5870552062988,-19.7757129669189,0.540614664554596,0.2288548797369,151.749786376953,64.2392425537109,47.5597038269043,0.0410562753677368,22.8009757995605,118.826301574707,42.5959548950195,36.1957511901855,18.0318660736084,31.3001537322998,-15.3225107192993,0.704080760478973,1.0,8.74917221069336,233.138900756836,-5.55101490020752,5.33082818984985,0.33529144525528,0.0,0.16943334043026,0.459385305643082,5.69401025772095,0.830566644668579,-0.194468572735786,128.948806762695
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,-0.071526512503624,-165.215667724609,-27.5726413726807,0.413733661174774,0.302458524703979,159.489532470703,116.594245910645,75.2743530273438,0.0445167981088161,-66.5093383789062,281.809906005859,61.4813613891602,87.1199417114258,44.945728302002,44.7333488464355,-63.688720703125,0.492988258600235,0.0,17.3999652862549,310.214050292969,-10.6289329528809,6.72203493118286,0.297909945249557,1.0,0.195270076394081,0.586266338825226,12.2185611724854,0.80472993850708,-0.428587883710861,225.998870849609
+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,-0.0484618954360485,-187.589782714844,-22.3316211700439,0.645169854164124,0.740189433097839,297.29931640625,341.085083007812,53.3124351501465,0.0442341044545174,133.790817260742,528.674865722656,136.997848510742,75.3460006713867,157.174682617188,42.7150421142578,-86.4428405761719,0.293444722890854,1.0,36.0055160522461,407.495391845703,-10.2905855178833,15.9924840927124,0.146500036120415,0.0,0.115693420171738,0.354830145835876,3.60746002197266,0.88430655002594,-0.407088965177536,163.508514404297
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,-0.0157950762659311,-79.365364074707,-6.91362476348877,0.710066974163055,0.444067120552063,310.801696777344,194.371536254883,6.83492755889893,0.0226539503782988,183.895812988281,273.736907958984,136.040252685547,55.547664642334,85.0778884887695,16.8294296264648,-34.7388229370117,0.588961839675903,1.0,30.4042739868164,430.872650146484,-3.02614593505859,21.5937252044678,0.106841154396534,0.0,0.0156152825802565,0.289933025836945,4.13953256607056,0.984384715557098,-0.181320533156395,126.905876159668
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0505452454090118,-85.5011596679688,-17.6438884735107,0.584104359149933,0.344004452228546,203.893981933594,120.082038879395,20.9406776428223,0.0467580445110798,58.7167930603027,205.583206176758,71.1735076904297,50.6771697998047,41.9171752929688,33.9657745361328,-29.8459892272949,0.51353257894516,1.0,17.8407573699951,328.130493164062,-6.15897226333618,6.31924200057983,0.210716232657433,1.0,0.0599897131323814,0.41589567065239,6.22306823730469,0.94001030921936,-0.244939059019089,145.177185058594
+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,,,35.765796661377,,4.0,,,,,,
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,-0.0508704036474228,-70.3147659301758,-17.462610244751,0.729955315589905,0.553685486316681,250.576446533203,190.067169189453,48.8026695251465,0.0405561998486519,157.87646484375,260.381927490234,86.0169830322266,31.8217182159424,65.2455825805664,31.3845977783203,-24.1374015808105,0.500778317451477,1.0,21.1235160827637,294.473754882812,-5.99450206756592,13.118483543396,0.278809010982513,1.0,0.142167270183563,0.270044714212418,5.67440032958984,0.857832729816437,-0.20483423769474,92.6999816894531
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,-0.0307427067309618,-43.1079330444336,-10.5067443847656,0.704221367835999,0.300312578678131,240.677383422852,102.635971069336,27.6852855682373,0.0358280539512634,139.590942382812,145.743911743164,82.2548217773438,34.5476875305176,35.077262878418,22.7514781951904,-14.7327327728271,0.611802160739899,1.0,16.3275508880615,314.078521728516,-3.59082531929016,8.97244930267334,0.195750147104263,0.0,0.081007070839405,0.295778632164001,7.02389907836914,0.918992936611176,-0.126133695244789,101.086441040039
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,-0.0543154887855053,-69.3850173950195,-17.1857738494873,0.706893265247345,0.528869330883026,223.665618896484,167.337692260742,51.3283958435059,0.0484507419168949,130.924758911133,236.722717285156,70.7692565917969,29.3438129425049,52.9467353820801,32.5159034729004,-21.9538707733154,0.518762111663818,1.0,18.0299301147461,265.078094482422,-5.43769025802612,10.9320697784424,0.281464129686356,1.0,0.16222295165062,0.293106734752655,6.2950553894043,0.837777018547058,-0.219290763139725,92.7408676147461
+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,-0.0305681470781565,-35.8966751098633,-11.4112234115601,0.879360318183899,0.700918853282928,328.269073486328,261.656097412109,34.5690460205078,0.0279113966971636,283.233734130859,297.552764892578,122.544288635254,16.8118858337402,97.677375793457,21.8306713104248,-13.4003868103027,0.492011576890945,1.0,31.7378597259521,338.7353515625,-4.25986003875732,21.8641395568848,0.263627767562866,1.0,0.0926028341054916,0.120639689266682,2.19865870475769,0.907397150993347,-0.0961592644453049,45.035327911377
+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,-0.0587581321597099,-283.005676269531,-30.3809013366699,0.603957653045654,0.83469408750534,312.276397705078,431.578704833984,116.725646972656,0.0543693006038666,107.502647399902,714.584411621094,161.46257019043,105.878303527832,223.147842407227,58.4925575256348,-146.328125,0.260224342346191,2.0,32.9187240600586,400.324523925781,-15.7084503173828,13.3452768325806,0.158806562423706,2.0,0.225753039121628,0.396042346954346,2.6910548210144,0.77424693107605,-0.547346651554108,204.77375793457
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,-0.0557645447552204,-160.34814453125,-25.6409454345703,0.614046216011047,0.554822266101837,282.342956542969,255.111328125,72.0799331665039,0.0450243838131428,104.87858581543,415.45947265625,129.823348999023,81.5994110107422,117.302055358887,46.3434867858887,-73.729248046875,0.31835675239563,2.0,29.023136138916,387.727386474609,-11.7898941040039,12.1168632507324,0.213520795106888,0.0,0.156761169433594,0.38595375418663,4.86161708831787,0.843238830566406,-0.348729014396667,177.464370727539
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,-0.0437470152974129,-79.4004592895508,-14.1403923034668,0.527490377426147,0.274229317903519,170.501266479492,88.6394271850586,0.0,0.025791946798563,17.7714996337891,168.039886474609,55.1113014221191,49.367000579834,28.6510143280029,22.4771499633789,-25.6646938323975,0.243740737438202,0.0,19.6915512084961,323.231048583984,-4.57061386108398,8.90844917297363,0.243635922670364,0.0,0.0,0.47250959277153,1.5553902387619,1.0,-0.245646148920059,152.729766845703
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,-0.021565817296505,-18.0505561828613,-5.71270322799683,0.83077871799469,0.334537833929062,220.070129394531,88.617805480957,15.1385498046875,0.0366142205893993,175.244064331055,106.668357849121,58.2957458496094,11.8742580413818,23.4745197296143,15.4116716384888,-4.78152418136597,0.784664988517761,1.0,14.1411371231079,249.757659912109,-1.51327347755432,10.4988632202148,0.30280938744545,1.0,0.0571489855647087,0.16922128200531,6.89302778244019,0.94285100698471,-0.0681419968605042,44.8260765075684
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,-0.0866585671901703,-144.8818359375,-31.3910999298096,0.488387048244476,0.381804913282394,176.91276550293,138.304580688477,78.6085357666016,0.051382701843977,-8.41331577301025,283.186401367188,64.0846786499023,67.1323089599609,50.099292755127,50.0039100646973,-52.4818305969238,0.385465145111084,2.0,20.0339641571045,283.630310058594,-11.371075630188,5.88603496551514,0.197033479809761,1.0,0.217007473111153,0.511612951755524,10.5277462005615,0.782992541790009,-0.399962157011032,185.326080322266
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,-0.0296950731426477,-36.8024559020996,-10.8025064468384,0.851947367191315,0.58214795589447,309.92236328125,211.774429321289,44.9587745666504,0.0283550135791302,256.063629150391,248.576873779297,112.74390411377,19.592794418335,77.0395355224609,21.117525100708,-13.3880386352539,0.453695327043533,2.0,20.1655158996582,318.822326660156,-3.92974781990051,15.9924840927124,0.378768533468246,0.0,0.123587436974049,0.148052617907524,2.70396947860718,0.876412570476532,-0.101166486740112,53.8587455749512
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,-0.0364693738520145,-140.537200927734,-15.7321815490723,0.543884694576263,0.388474822044373,234.621337890625,167.580520629883,23.6659374237061,0.0337166264653206,37.8620262145996,308.117736816406,101.21110534668,84.878158569336,72.2909927368164,30.2768821716309,-60.6250305175781,0.432092308998108,0.0,27.2563438415527,407.714721679688,-6.78655862808228,10.6616563796997,0.126548081636429,0.0,0.0548609122633934,0.456115305423737,0.875548601150513,0.945139110088348,-0.325784683227539,196.759307861328
+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,-0.0303269661962986,-55.7789344787598,-13.374566078186,0.836191475391388,0.645637452602386,368.770751953125,284.734100341797,41.5791435241699,0.0263639781624079,296.529174804688,340.513031005859,162.632446289062,31.8594264984131,125.571243286133,25.0014057159424,-24.5991973876953,0.381623536348343,1.0,37.0178604125977,399.433197021484,-5.89834833145142,22.8221397399902,0.197305977344513,0.0,0.0942811369895935,0.163808524608612,1.04244112968445,0.905718863010406,-0.126479312777519,72.2415771484375
+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,-0.0385595485568047,-456.56591796875,-25.0222644805908,0.582292795181274,0.9807950258255,377.864501953125,636.462646484375,85.7823486328125,0.0518691092729568,106.803741455078,1093.02856445312,245.205795288086,175.898162841797,413.016693115234,58.6814384460449,-296.277130126953,0.145495057106018,1.0,48.5198936462402,563.142883300781,-16.2375793457031,30.5841045379639,0.278312683105469,0.0,0.13219141960144,0.417707204818726,6.42912578582764,0.86780858039856,-0.703572452068329,271.060760498047
+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,-0.0494028180837631,-114.893547058105,-21.0284004211426,0.724871098995209,0.711157441139221,308.542724609375,302.705474853516,75.2824020385742,0.0425235852599144,191.433609008789,417.599029541016,131.331771850586,49.8477058410645,128.847137451172,39.1286430358887,-48.9046478271484,0.28043520450592,2.0,31.26389503479,350.369415283203,-8.95077705383301,16.6961040496826,0.232679039239883,1.0,0.176863804459572,0.275128871202469,1.88058257102966,0.82313621044159,-0.269923776388168,117.109107971191
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,-0.0270648151636124,-35.3246459960938,-13.0653314590454,0.91531103849411,0.790868401527405,441.859375,381.785675048828,76.1338119506836,0.0435865893959999,400.976440429688,417.110321044922,213.304229736328,19.7359313964844,184.304107666016,34.1064224243164,-17.0527019500732,0.457969725131989,1.0,33.0714454650879,406.608520507812,-6.30718851089478,24.0505542755127,0.242723405361176,1.0,0.157711073756218,0.0846889764070511,10.7927732467651,0.842288911342621,-0.0731749460101128,40.8829536437988
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,-0.0209007374942303,-50.7236099243164,-8.00438594818115,0.844333410263062,0.718393206596375,323.355590820312,275.124114990234,18.1979942321777,0.0417347550392151,263.739715576172,325.847717285156,123.835960388184,22.8311767578125,105.364677429199,23.987606048584,-19.4256935119629,0.409353107213974,0.0,25.4455165863037,364.773468017578,-3.0654513835907,16.9504833221436,0.0947123765945435,0.0,0.0475178882479668,0.1556666046381,0.679115474224091,0.952482104301453,-0.132447496056557,59.6158676147461
+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,-0.0440690405666828,-145.659637451172,-22.7104892730713,0.788709819316864,1.05507707595825,406.452819824219,543.722229003906,67.751220703125,0.0377849750220776,297.566741943359,689.3818359375,209.4609375,56.1132164001465,280.201202392578,42.1825561523438,-75.0640716552734,0.258870452642441,1.0,40.3818588256836,447.587646484375,-11.7035980224609,26.6541404724121,0.111979752779007,0.0,0.131469264626503,0.211290210485458,1.66220104694366,0.868530750274658,-0.282648265361786,108.886054992676
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-0.0978522896766663,-151.948348999023,-30.022388458252,0.323304235935211,0.236613601446152,99.1940536499023,72.5962066650391,65.7507171630859,0.0429327674210072,-108.425231933594,224.544555664062,30.4340591430664,63.700366973877,22.2734851837158,43.1947326660156,-46.6197814941406,0.532485544681549,1.0,12.8623790740967,241.062622070312,-9.21126937866211,4.53962087631226,0.395839780569077,1.0,0.214302033185959,0.676695764064789,0.0,0.785697996616364,-0.495246887207031,207.619277954102
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,,,,,,,,,,3.0,28.233585357666,,,0.86641401052475,,1.0,,,,,,
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,-0.0830238461494446,-213.401916503906,-31.4103889465332,0.402237892150879,0.379561752080917,152.178558349609,143.599487304688,32.6291770935059,0.0240958482027054,-73.9726257324219,357.001403808594,57.5736694335938,85.5597152709961,54.3279571533203,40.5265655517578,-80.7362899780273,0.379169851541519,0.0,22.5307579040527,345.700561523438,-11.8834838867188,9.0712423324585,0.230917051434517,1.0,0.0862453430891037,0.597762107849121,1.95139276981354,0.913754642009735,-0.564063310623169,226.151184082031
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,-0.0559039413928986,-63.4292793273926,-20.6765651702881,0.706852972507477,0.413520872592926,261.435821533203,152.9443359375,92.9734725952148,0.0473638214170933,153.012802124023,216.373611450195,96.6943435668945,40.101203918457,56.567813873291,38.1944923400879,-23.4598770141602,0.455906242132187,0.0,19.7967224121094,276.885345458984,-7.64741039276123,12.0252771377563,0.422991335391998,1.0,0.251375555992126,0.293146997690201,19.0891666412354,0.748624444007874,-0.171495914459229,108.423004150391
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,-0.016848037019372,-19.9136371612549,-6.67410182952881,0.929199576377869,0.65975147485733,368.088775634766,261.350860595703,18.6433887481689,0.0373460799455643,340.042236328125,281.264495849609,145.812957763672,11.1102228164673,103.530296325684,21.4682025909424,-7.88849449157715,0.464744687080383,1.0,27.8490676879883,377.491912841797,-2.64384746551514,20.110933303833,0.166492521762848,1.0,0.0470631867647171,0.070800393819809,3.81206607818604,0.952936828136444,-0.0502697862684727,28.0465354919434
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,-0.020639780908823,-48.5586090087891,-7.1384596824646,0.642376065254211,0.252191007137299,222.171737670898,87.2226028442383,0.0,0.0306804925203323,98.4841842651367,135.781204223633,76.8401565551758,42.7784843444824,30.1667461395264,17.7495937347412,-16.7944450378418,0.157267838716507,0.0,17.6543445587158,345.859283447266,-2.46890258789062,8.74565601348877,0.157976180315018,0.0,0.0,0.357623904943466,4.15876054763794,1.0,-0.140399903059006,123.687545776367
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.075663685798645,-159.652252197266,-31.1765232086182,0.637601912021637,0.68170827627182,262.717987060547,280.8916015625,131.922515869141,0.0489221028983593,113.39518737793,440.543853759766,108.250518798828,61.5270767211914,115.738792419434,51.3344268798828,-65.7832336425781,0.337012231349945,2.0,22.7851371765137,280.118255615234,-12.8459987640381,11.158863067627,0.204937219619751,2.0,0.320168614387512,0.362398087978363,4.88272047042847,0.679831385612488,-0.3874671459198,149.322784423828
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-0.095013216137886,-94.4412307739258,-31.6514072418213,0.378533840179443,0.172679126262665,126.099601745605,57.5239715576172,0.0,0.0334061048924923,-80.9271621704102,151.965194702148,42.0071029663086,68.9660720825195,19.1627521514893,42.7798614501953,-31.460865020752,0.371445685625076,0.0,12.0603790283203,333.126373291016,-10.5439186096191,4.53962087631226,0.390548408031464,0.0,0.0,0.621466159820557,9.11340808868408,1.0,-0.283499717712402,207.026763916016
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,-0.0204353202134371,-60.8917236328125,-7.65507316589355,0.769248485565186,0.541891634464264,288.160552978516,202.992645263672,10.3967084884644,0.0374309867620468,201.721008300781,263.884368896484,107.944976806641,32.3802642822266,76.0410690307617,21.6767253875732,-22.8100452423096,0.443287938833237,1.0,25.6083087921143,364.203399658203,-2.86759114265442,14.8716907501221,0.173523664474487,1.0,0.0277541521936655,0.230751529335976,1.86176896095276,0.972245872020721,-0.162551268935204,86.4395446777344
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,-0.0106228934600949,-49.9279899597168,-5.45948314666748,0.876229584217072,0.687759220600128,450.325592041016,353.463958740234,4.92684364318848,0.0266682170331478,386.715545654297,403.391937255859,231.438354492188,32.6914596557617,181.657699584961,19.1652297973633,-25.6597709655762,0.484924793243408,1.0,33.0714454650879,509.008758544922,-2.80582284927368,25.9665546417236,0.0717489868402481,0.0,0.0095865000039339,0.123770423233509,1.50946009159088,0.99041348695755,-0.0971483364701271,63.6100273132324
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,-0.0570871122181416,-60.9875755310059,-19.4944648742676,0.683568000793457,0.385806441307068,233.429107666016,131.747604370117,79.3183517456055,0.0583499744534492,125.371925354004,192.73518371582,79.7128372192383,36.9000473022461,44.9900016784668,39.4201812744141,-20.8264198303223,0.678773164749146,1.0,11.8427581787109,262.167938232422,-6.65709257125854,6.559241771698,0.373988658189774,1.0,0.232273891568184,0.316431969404221,15.3388748168945,0.767726123332977,-0.178594499826431,108.057182312012
+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,-0.0468717068433762,-231.150314331055,-22.182258605957,0.602261245250702,0.739582300186157,285.023010253906,350.010864257812,75.416877746582,0.041706096380949,96.791259765625,581.161193847656,134.88850402832,89.0815811157227,165.644317626953,41.9198684692383,-109.392990112305,0.264996498823166,2.0,31.1587238311768,397.837921142578,-10.497859954834,15.2612771987915,0.230691328644753,1.0,0.159357875585556,0.397738754749298,0.914121329784393,0.840642154216766,-0.488426804542542,188.23176574707
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,-0.0303445085883141,-78.1684875488281,-16.1573333740234,0.801392734050751,0.592369139194489,426.712097167969,315.414733886719,46.8477325439453,0.022479111328721,320.961029052734,393.583221435547,227.208465576172,56.3085403442383,167.946716308594,28.1266307830811,-41.6218414306641,0.405153214931488,1.0,34.8314476013184,485.615417480469,-8.60318374633789,25.0085544586182,0.175294801592827,0.0,0.0879830494523048,0.19860728085041,0.722174823284149,0.912016928195953,-0.146805450320244,105.751052856445
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-0.0453263111412525,-61.2370338439941,-13.8474321365356,0.481914669275284,0.186450764536858,147.2275390625,56.9617118835449,0.0,0.0303737428039312,-11.0503234863281,118.198745727539,44.9788055419922,48.354736328125,17.4021091461182,23.1267738342285,-18.7082443237305,0.337058454751968,0.0,16.0739650726318,305.505401611328,-4.23046541213989,5.88603496551514,0.187653392553329,0.0,0.0,0.518085300922394,0.885216891765594,1.0,-0.200445026159286,158.277862548828
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,-0.0684829503297806,-103.832786560059,-26.4995975494385,0.552558183670044,0.33137458562851,213.813354492188,128.225967407227,71.5593719482422,0.0533036254346371,40.674976348877,232.05876159668,82.7354507446289,66.9962005615234,49.6172637939453,47.1255264282227,-40.178279876709,0.633866548538208,1.0,11.8427581787109,315.392364501953,-10.2540655136108,6.559241771698,0.352618426084518,1.0,0.184930995106697,0.447441786527634,12.7306480407715,0.815069019794464,-0.268335253000259,173.138381958008
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,-0.0665192604064941,-99.307357788086,-23.4818153381348,0.546525061130524,0.339042395353317,192.927597045898,119.684593200684,73.0878295898438,0.0530642233788967,32.8474273681641,218.991943359375,68.1049346923828,56.5095405578613,42.2495918273926,42.2138977050781,-35.056266784668,0.580948829650879,0.0,16.8759651184082,279.919921875,-8.28926277160645,5.88603496551514,0.351063817739487,1.0,0.207043126225471,0.453474909067154,13.5210418701172,0.79295688867569,-0.28131777048111,160.080169677734
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,-0.070520356297493,-203.138900756836,-31.4620418548584,0.620627045631409,0.744877874851227,276.887359619141,332.320770263672,68.1214447021484,0.0351944714784622,107.633415222168,535.459655761719,123.530868530273,75.5111618041992,148.262008666992,47.1637496948242,-90.6286468505859,0.290784299373627,1.0,30.3907222747803,378.019836425781,-14.0365152359009,18.1052761077881,0.151613429188728,0.0,0.152690306305885,0.379372954368591,0.114432901144028,0.847309708595276,-0.455324172973633,169.253921508789
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,-0.0893873870372772,-237.842330932617,-36.3076095581055,0.364100128412247,0.335274010896683,147.891159057617,136.182479858398,73.1521759033203,0.0422372594475746,-110.400337219238,374.024810791016,60.0708236694336,104.913528442383,55.3149642944336,53.4636497497559,-96.6074295043945,0.38882240653038,0.0,19.4371719360352,333.030487060547,-14.7475204467773,6.88482809066772,0.236620470881462,1.0,0.180096745491028,0.635899841785431,10.0921726226807,0.819903254508972,-0.585555136203766,258.29150390625
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,-0.0810266956686974,-181.138427734375,-30.2037296295166,0.355533063411713,0.268075704574585,132.52946472168,99.9286270141602,21.529727935791,0.0336992666125298,-107.703773498535,281.067047119141,49.4020385742188,89.5499877929688,37.2496643066406,42.7655601501465,-67.5216445922852,0.398700773715973,1.0,20.8671722412109,351.232971191406,-11.2588233947754,4.97282791137695,0.164421781897545,1.0,0.0577571913599968,0.644466936588287,3.85194993019104,0.942242801189423,-0.485934942960739,240.23323059082
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,-0.0372102782130241,-50.8713226318359,-12.860164642334,0.791589975357056,0.559076368808746,273.579742431641,193.22119140625,35.8621864318848,0.0350684560835361,201.551605224609,244.092514038086,94.5513153076172,24.8934917449951,66.7787704467773,24.9800987243652,-17.5815296173096,0.497509658336639,1.0,20.8899307250977,309.745697021484,-4.4445743560791,13.8700704574585,0.243415161967278,0.0,0.103765539824963,0.208409994840622,1.79128837585449,0.896234452724457,-0.147193759679794,72.0281372070312
+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,-0.0332398526370525,-170.527877807617,-21.063570022583,0.803624987602234,1.10125982761383,509.244506835938,697.850952148438,71.8582229614258,0.0322202667593956,384.804779052734,868.378845214844,322.7001953125,78.8554916381836,442.217132568359,41.4810447692871,-108.060829162598,0.225085705518723,3.0,43.3334808349609,561.825988769531,-13.3476524353027,35.0505180358887,0.217419430613518,0.0,0.113397523760796,0.196374982595444,0.143727257847786,0.886602461338043,-0.269105464220047,124.439727783203
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,-0.0573319047689438,-93.6438827514648,-19.2718143463135,0.741513192653656,0.799159944057465,249.255722045898,268.633361816406,75.2215118408203,0.055585939437151,162.366775512695,362.277252197266,83.7859878540039,29.2072620391846,90.2996826171875,37.9567337036133,-31.4778938293457,0.257808536291122,4.0,21.2015151977539,260.923187255859,-6.47811841964722,13.7784843444824,0.175761759281158,4.0,0.223777174949646,0.258486777544022,4.62696981430054,0.776222825050354,-0.278582066297531,86.8889617919922
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,-0.0688646957278252,-86.0702819824219,-23.1514415740967,0.651094436645508,0.477757960557938,218.889755249023,160.616195678711,46.3581275939941,0.0490038879215717,101.592102050781,246.686477661133,73.5879745483398,39.4339904785156,53.997142791748,39.6259307861328,-28.9357433319092,0.399423480033875,2.0,20.0511379241943,289.829254150391,-7.78322315216064,11.7888631820679,0.256222575902939,2.0,0.137893706560135,0.34890553355217,10.3387384414673,0.862106263637543,-0.256018757820129,117.297645568848
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,-0.0291934031993151,-34.0225791931152,-13.3177843093872,0.90802401304245,0.736279606819153,414.232879638672,335.884521484375,76.4094467163086,0.0444712303578854,372.274200439453,369.907104492188,188.969528198242,19.1411933898926,153.227676391602,33.6051826477051,-15.5208129882812,0.488007932901382,1.0,29.9778594970703,379.782104492188,-6.07546043395996,21.8641395568848,0.258643597364426,1.0,0.167494222521782,0.0919760093092918,11.4320096969604,0.832505762577057,-0.0745795890688896,41.9586791992188
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,-0.0394581668078899,-46.714054107666,-13.4498109817505,0.802643835544586,0.557366073131561,273.591217041016,189.985214233398,43.4017906188965,0.0285543240606785,206.319915771484,236.699279785156,93.2570037841797,22.9302711486816,64.7588424682617,23.1829109191895,-15.9230718612671,0.444196999073029,2.0,24.2238941192627,297.460754394531,-4.5845365524292,19.3361053466797,0.192425072193146,0.0,0.127329304814339,0.197356149554253,0.290472418069839,0.872670710086823,-0.137046605348587,67.2713165283203
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.00327423773705959,-13.397066116333,-1.2424601316452,0.94524246454239,0.609448254108429,358.686889648438,231.264572143555,1.06028747558594,0.0271898787468672,337.908294677734,244.661636352539,136.109298706055,7.88475847244263,87.7569198608398,11.5600805282593,-5.08372402191162,0.465961277484894,1.0,32.7026519775391,378.405181884766,-0.47147074341774,24.9373474121094,0.0720965266227722,0.0,0.00279416074045002,0.0547575280070305,0.363642394542694,0.99720585346222,-0.0353050976991653,20.7785911560059
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,-0.0376174636185169,-82.3257369995117,-14.997802734375,0.637732803821564,0.363502353429794,254.259307861328,144.925674438477,32.0671997070312,0.035451665520668,109.826072692871,227.251419067383,101.371284484863,57.5844535827637,57.7807884216309,29.132116317749,-32.8226585388184,0.604933142662048,0.0,20.216344833374,366.625335693359,-5.97951173782349,10.6616563796997,0.138233885169029,0.0,0.0804309025406837,0.362267196178436,0.965093851089478,0.919569075107574,-0.206489279866219,144.433227539062
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,-0.0397892668843269,-37.173412322998,-13.1606559753418,0.83396852016449,0.564520835876465,275.842529296875,186.720321655273,53.8471527099609,0.0312146414071321,220.926132202148,223.893737792969,91.2373886108398,18.1640930175781,61.7594146728516,23.4851779937744,-12.2954387664795,0.46658119559288,2.0,17.0719299316406,276.911804199219,-4.35300493240356,13.8060703277588,0.381613403558731,0.0,0.162798777222633,0.166031509637833,2.73627972602844,0.837201237678528,-0.112388238310814,54.9164047241211
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,-0.0203909873962402,-35.0416297912598,-7.62222146987915,0.770601272583008,0.314905107021332,288.053405761719,117.712615966797,0.0,0.0210642274469137,202.303375244141,152.754241943359,107.675361633301,32.0536575317383,44.0013809204102,15.4961023330688,-13.0986814498901,0.229195594787598,0.0,25.6951026916504,373.803436279297,-2.84921264648438,17.5848979949951,0.0946466848254204,0.0,0.0,0.229398727416992,1.86555671691895,1.0,-0.0937434583902359,85.7500305175781
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.102449744939804,-200.062347412109,-37.878231048584,0.289208054542542,0.220168143510818,106.927444458008,81.4016647338867,63.4845848083496,0.0367430001497269,-155.870086669922,281.464019775391,39.5337448120117,97.1628112792969,30.096227645874,51.4630355834961,-73.9680480957031,0.46854367852211,0.0,19.9023780822754,306.240386962891,-14.00452709198,4.53962087631226,0.286295801401138,1.0,0.171707585453987,0.710791945457458,9.5001745223999,0.828292429447174,-0.541111290454865,262.797515869141
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,-0.00518554588779807,-18.4163112640381,-1.984255194664,0.923613667488098,0.581934869289398,353.421844482422,222.67805480957,2.12057495117188,0.0260746274143457,324.192535400391,241.094360351562,135.237274169922,11.1846303939819,85.2080154418945,11.9617414474487,-7.04702234268188,0.480688333511353,1.0,30.9426536560059,380.530578613281,-0.759277522563934,24.9373474121094,0.0680053532123566,0.0,0.00554179726168513,0.0763863176107407,1.10725152492523,0.994458198547363,-0.0481281988322735,29.2293128967285
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,-0.062949076294899,-151.337478637695,-23.8190937042236,0.73429948091507,1.10532879829407,277.849151611328,418.241729736328,93.0332870483398,0.038433875888586,177.311630249023,569.579223632812,105.134429931641,38.042064666748,158.257110595703,38.3619613647461,-57.264087677002,0.190361648797989,6.0,29.4191017150879,285.353424072266,-9.01282787322998,23.8208980560303,0.189274147152901,1.0,0.245868280529976,0.265700489282608,0.642861008644104,0.754131734371185,-0.399954557418823,100.537536621094
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,,,,,,,0.0,18.3215160369873,,,15.7584838867188,,0.0,,,,,,
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,-0.014582016505301,-56.7135620117188,-5.36095952987671,0.767097353935242,0.508086919784546,282.017120361328,186.794036865234,3.85826849937439,0.038269866257906,196.392349243164,243.507598876953,103.681297302246,31.479248046875,68.6733093261719,19.4305648803711,-20.8502807617188,0.459243059158325,1.0,25.6083087921143,363.783599853516,-1.97091329097748,16.1916904449463,0.0937117338180542,0.0,0.0104946382343769,0.232902646064758,1.87200522422791,0.989505350589752,-0.154263064265251,85.6247634887695
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,-0.0310014430433512,-48.1496353149414,-10.3700103759766,0.809294939041138,0.610858142375946,270.709899902344,204.332595825195,27.0904369354248,0.0321591831743717,206.918884277344,252.482223510742,90.5527038574219,21.3381519317627,68.3494415283203,21.1272869110107,-16.1060962677002,0.474806219339371,2.0,21.1303081512451,307.410461425781,-3.46877789497375,16.787691116333,0.165455833077431,1.0,0.0809876322746277,0.190705046057701,2.77810835838318,0.919012367725372,-0.143944710493088,63.7910118103027
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,-0.0426933392882347,-102.872116088867,-19.4869899749756,0.727184176445007,0.600741863250732,331.916656494141,274.203216552734,64.6775360107422,0.0425365269184113,207.392333984375,377.075317382812,151.500366210938,56.838005065918,125.157585144043,38.9024047851562,-46.9550476074219,0.319557011127472,2.0,31.3215160369873,391.763458251953,-8.89466094970703,15.7584838867188,0.101044669747353,0.0,0.1416996717453,0.272815823554993,3.65250468254089,0.8583003282547,-0.225378781557083,124.524322509766
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,-0.0467587485909462,-121.043586730957,-20.1997814178467,0.673737943172455,0.5786052942276,291.054809570312,249.95751953125,46.442024230957,0.0331582613289356,150.109588623047,371.001098632812,125.735687255859,60.8883399963379,107.981658935547,34.5241508483887,-52.2908325195312,0.358534932136536,2.0,20.5919303894043,385.558013916016,-8.72630596160889,13.8060703277588,0.336031466722488,0.0,0.107504680752754,0.326262056827545,0.380438506603241,0.892495334148407,-0.280193448066711,140.945220947266
+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,-0.045029915869236,-238.010055541992,-25.6138153076172,0.694952845573425,0.953258216381073,395.301513671875,542.230163574219,84.3941802978516,0.031223863363266,221.785278320312,780.240234375,224.8544921875,98.699104309082,308.430114746094,43.3745002746582,-135.384338378906,0.239072218537331,2.0,51.473445892334,484.423553466797,-14.5695915222168,25.0085544586182,0.208795085549355,1.0,0.148367702960968,0.305047154426575,0.1575917750597,0.851632297039032,-0.418429404497147,173.516220092773
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,-0.0219686403870583,-16.7742328643799,-6.30169010162354,0.907054603099823,0.570682287216187,260.188018798828,163.699829101562,20.0571060180664,0.0416552908718586,233.52668762207,180.474075317383,74.6347579956055,7.64778280258179,46.9571876525879,18.2504825592041,-4.8116774559021,0.498373985290527,2.0,19.0015163421631,266.792236328125,-1.80763566493988,15.7584838867188,0.193950444459915,1.0,0.0699220895767212,0.0929453894495964,2.9733726978302,0.930077910423279,-0.0584774985909462,26.6613216400146
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,-0.0681312009692192,-41.5454711914062,-16.5357513427734,0.693567156791687,0.387435138225555,168.331893920898,94.0322723388672,60.0625228881836,0.0563692189753056,93.9592590332031,135.577743530273,40.8549156188965,18.0505771636963,22.8220596313477,30.216817855835,-10.0832748413086,0.701161861419678,1.0,10.0827579498291,182.642013549805,-4.01330232620239,6.559241771698,0.376232892274857,1.0,0.247471764683723,0.306432843208313,10.1041736602783,0.752528250217438,-0.17117714881897,74.3726425170898
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,-0.0733921304345131,-79.505256652832,-23.4289150238037,0.601575195789337,0.37604233622551,192.040420532227,120.043724060059,86.1483612060547,0.0618498995900154,64.8515701293945,199.548980712891,61.3049240112305,40.6024055480957,38.3214683532715,43.1732139587402,-25.3804054260254,0.407264024019241,2.0,15.4271717071533,233.080917358398,-7.4791955947876,6.35282802581787,0.2759148478508,0.0,0.269863605499268,0.39842477440834,17.4931335449219,0.730136394500732,-0.249053776264191,127.188850402832
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-0.0572719089686871,-65.8693771362305,-17.8463954925537,0.639101088047028,0.374333441257477,199.149124145508,116.645362854004,47.3603515625,0.0552265867590904,86.6900634765625,182.514739990234,62.0564994812012,35.0431632995605,36.3476486206055,35.0554504394531,-20.5254364013672,0.507710754871368,1.0,17.1227588653564,264.247833251953,-5.56108283996582,7.51724195480347,0.255588263273239,0.0,0.151986867189407,0.360898941755295,11.5343952178955,0.848013162612915,-0.211385250091553,112.459060668945
+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,-0.0553186610341072,-183.861511230469,-22.9769916534424,0.694116771221161,1.00449132919312,288.306243896484,417.222473144531,66.1938323974609,0.0334398560225964,161.255508422852,601.083984375,119.750015258789,52.771411895752,173.296264648438,36.8664703369141,-76.3681640625,0.251945078372955,4.0,34.0294799804688,349.163146972656,-9.5436544418335,23.4725189208984,0.157146871089935,2.0,0.159366115927696,0.305883228778839,0.0296523440629244,0.840633869171143,-0.442659020423889,127.050735473633
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,-0.0380104780197144,-35.9046478271484,-12.1163110733032,0.760385274887085,0.357440501451492,242.382247924805,113.938598632812,37.4781875610352,0.0216781068593264,166.002090454102,149.843246459961,77.2623519897461,24.3471279144287,36.3193435668945,19.0264778137207,-11.4450521469116,0.637060701847076,1.0,19.3635158538818,281.284240722656,-3.862224817276,14.0764837265015,0.276179373264313,0.0,0.117574043571949,0.239614725112915,0.677466571331024,0.882425963878632,-0.112637646496296,76.3801651000977
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,-0.0202072821557522,-52.6070976257324,-6.82395601272583,0.760221660137177,0.493908405303955,256.725219726562,166.791809082031,18.6728420257568,0.039214700460434,175.75260925293,219.398895263672,86.695556640625,27.3442783355713,56.3252334594727,20.0666751861572,-17.7653045654297,0.40827602148056,2.0,21.1879291534424,319.024993896484,-2.30443525314331,14.2320699691772,0.166304036974907,0.0,0.0552945248782635,0.239778310060501,0.439323157072067,0.944705486297607,-0.15578156709671,80.9726181030273
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,-0.0581395626068115,-265.242462158203,-30.4218311309814,0.54151576757431,0.598709523677826,283.350982666016,313.277893066406,52.6761245727539,0.0398269221186638,43.4466972351074,578.520324707031,148.264892578125,125.531173706055,163.924301147461,51.2614784240723,-138.789505004883,0.273009747266769,2.0,33.6299285888672,470.579132080078,-15.9183826446533,11.6500701904297,0.175796866416931,1.0,0.100670032203197,0.45848423242569,0.0995143428444862,0.899329960346222,-0.506908357143402,239.904281616211
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,-0.0514564551413059,-71.1624984741211,-16.7517204284668,0.624927580356598,0.364205211400986,203.446044921875,118.567512512207,42.9176483154297,0.0328747145831585,81.3406829833984,189.730010986328,66.2321395874023,39.7515678405762,38.5998191833496,27.4541301727295,-23.167049407959,0.50446617603302,1.0,20.216344833374,282.633728027344,-5.45354604721069,9.70365619659424,0.273667603731155,0.0,0.131830647587776,0.375072449445724,1.43728160858154,0.868169367313385,-0.218590676784515,122.105354309082
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-0.018764914944768,-36.7444953918457,-7.79820966720581,0.824678242206573,0.415903568267822,342.714782714844,172.838684082031,0.0,0.0225032027810812,269.855621337891,209.58317565918,142.423324584961,30.2783679962158,71.8272476196289,17.1499538421631,-15.2700548171997,0.320008009672165,0.0,28.9822731018066,415.573944091797,-3.24073266983032,21.9577255249023,0.0750084295868874,0.0,0.0,0.175321787595749,1.1300106048584,1.0,-0.0884186699986458,72.8591613769531
+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,-0.0327999889850616,-242.455612182617,-20.0400714874268,0.464941829442978,0.34482941031456,284.069213867188,210.683181762695,40.9788780212402,0.0200366098433733,-42.8395500183105,453.138793945312,173.560043334961,199.734069824219,128.722778320312,32.2819976806641,-148.135040283203,0.528392553329468,1.0,30.4042739868164,569.999145507812,-12.2440423965454,19.6777267456055,0.283343851566315,1.0,0.0670709535479546,0.535058200359344,6.82601118087769,0.932929039001465,-0.39683198928833,326.908782958984
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,-0.0488588027656078,-40.1499061584473,-16.1162166595459,0.76748788356781,0.401781767606735,253.158081054688,132.528869628906,47.7305755615234,0.0258631259202957,176.463287353516,172.678771972656,83.5049133300781,25.2979946136475,43.7150268554688,24.6472415924072,-13.2435617446899,0.577921748161316,1.0,19.3635158538818,282.122283935547,-5.31597995758057,14.0764837265015,0.233971536159515,0.0,0.14470262825489,0.23251211643219,0.919761180877686,0.855297386646271,-0.121720656752586,76.6947860717773
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-0.0119012482464314,-40.0638809204102,-5.4318470954895,0.870629906654358,0.590741813182831,397.364074707031,269.620391845703,5.26858997344971,0.0267606191337109,338.318298339844,309.684265136719,181.360885620117,26.9490776062012,123.057411193848,17.645658493042,-18.285551071167,0.560956358909607,1.0,26.8842735290527,451.141265869141,-2.47914862632751,21.5937252044678,0.082998275756836,0.0,0.0115435495972633,0.129370093345642,1.7020571231842,0.988456428050995,-0.0877804905176163,59.045783996582
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,-0.0644891262054443,-138.829193115234,-23.7697792053223,0.678039193153381,0.793220520019531,249.915664672852,292.369873046875,106.419624328613,0.0629139095544815,131.245452880859,431.199066162109,92.1153793334961,43.7401580810547,107.763397216797,46.9589576721191,-51.1704788208008,0.297381103038788,2.0,22.7851371765137,262.166229248047,-8.76120471954346,11.7548627853394,0.187592387199402,2.0,0.28872412443161,0.321960806846619,7.20012474060059,0.71127587556839,-0.376653611660004,118.670204162598
+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,-0.0396674983203411,-120.318771362305,-18.0329895019531,0.738447427749634,0.747241616249084,335.700897216797,339.698791503906,50.0277214050293,0.0366262793540955,216.798156738281,460.017547607422,152.610855102539,54.0536270141602,154.428314208984,34.6834297180176,-54.6973533630371,0.389753848314285,2.0,32.5974807739258,404.575927734375,-8.19786262512207,20.5645198822021,0.207315981388092,1.0,0.110046893358231,0.261552572250366,3.23330926895142,0.889953136444092,-0.264667391777039,118.902755737305
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,-0.0650154948234558,-87.4984359741211,-25.6487579345703,0.367725282907486,0.128993690013885,145.068435668945,50.8883018493652,46.0722732543945,0.0381233394145966,-104.365341186523,138.386734008789,57.2298240661621,98.4021835327148,20.0755481719971,40.6884994506836,-34.5183258056641,0.332887500524521,0.0,12.0603790283203,348.429962158203,-10.1184921264648,4.53962087631226,0.755373358726501,0.0,0.11678583920002,0.632274746894836,34.8017692565918,0.883214175701141,-0.221794530749321,249.433792114258
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,-0.0495274066925049,-178.190490722656,-22.1442489624023,0.613008975982666,0.631299018859863,274.083068847656,282.2607421875,86.4535675048828,0.0529844015836716,101.055137634277,460.451232910156,122.545570373535,77.3627014160156,126.201889038086,45.8341598510742,-79.6709289550781,0.349955379962921,0.0,29.3919296264648,360.657440185547,-9.90093803405762,12.8480701446533,0.211476296186447,1.0,0.193360403180122,0.386990994215012,8.20104026794434,0.806639611721039,-0.398537456989288,173.027938842773
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-0.0458008199930191,-24.9407405853271,-15.278130531311,0.83172595500946,0.369551956653595,277.445220947266,123.274276733398,50.0943222045898,0.0332756154239178,221.312744140625,148.21501159668,92.5495223999023,18.724536895752,41.1215476989746,26.3781318664551,-8.31967449188232,0.673323392868042,1.0,18.0299301147461,283.483337402344,-5.09644317626953,11.8900699615479,0.298523545265198,0.0,0.150172889232635,0.16827404499054,9.5947027206421,0.849827110767365,-0.0747674182057381,56.1324653625488
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,-0.0318468920886517,-47.7829971313477,-13.7852506637573,0.729181408882141,0.29722335934639,315.633575439453,128.656143188477,0.0,0.0211821384727955,198.407028198242,176.439147949219,136.625198364258,50.7427101135254,55.6901206970215,22.9541530609131,-20.6833553314209,0.351452738046646,0.0,22.2783088684082,432.860168457031,-5.96708536148071,15.501690864563,0.111906878650188,0.0,0.0,0.270818561315536,2.71079230308533,1.0,-0.110388994216919,117.226570129395
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,-0.0425260365009308,-44.2741088867188,-15.6423473358154,0.769142925739288,0.401020556688309,282.913757324219,147.507354736328,45.7940139770508,0.0216063484549522,197.997634887695,191.781463623047,104.064147949219,31.2346954345703,54.2576179504395,23.5898094177246,-16.2853412628174,0.574389457702637,1.0,22.4571018218994,322.035888671875,-5.75372314453125,16.2628974914551,0.248535916209221,0.0,0.124497801065445,0.230857074260712,0.937934339046478,0.875502228736877,-0.120365716516972,84.9161376953125
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,-0.035989873111248,-69.5376739501953,-14.9592180252075,0.77917355298996,0.590302586555481,323.864074707031,245.359710693359,47.1295928955078,0.0255410913378,232.077392578125,314.897399902344,134.614349365234,38.1511993408203,101.983947753906,25.5753917694092,-28.9033851623535,0.400769293308258,2.0,30.4110660552979,368.521148681641,-6.21781015396118,23.7089328765869,0.171093374490738,0.0,0.113387480378151,0.22082644701004,0.608014106750488,0.88661253452301,-0.167298316955566,91.7866744995117
+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,-0.0190197397023439,-104.567184448242,-11.035472869873,0.812979936599731,0.783430874347687,471.700317382812,454.555603027344,21.1468448638916,0.0344312489032745,363.189117431641,559.122802734375,273.685943603516,62.9594459533691,263.738403320312,31.0128784179688,-60.671085357666,0.313850402832031,1.0,41.0762405395508,559.064697265625,-6.40290832519531,24.4837608337402,0.128780692815781,1.0,0.036446787416935,0.187020063400269,2.96284818649292,0.963553190231323,-0.180222526192665,108.511199951172
+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,,,70.4315185546875,,2.0,,,,,,
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,-0.0653567761182785,-127.946830749512,-27.8640556335449,0.778357982635498,1.05390906333923,331.843353271484,449.321166992188,86.034652709961,0.0476045720279217,237.349014282227,577.268005371094,141.477325439453,40.2864990234375,191.562545776367,48.1596794128418,-54.5485572814941,0.257154077291489,1.0,28.8095169067383,340.303039550781,-11.8794975280762,19.82448387146,0.112550802528858,0.0,0.201799303293228,0.221642002463341,0.807022154331207,0.798200666904449,-0.300106793642044,94.4943389892578
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,-0.038491178303957,-66.6978530883789,-17.4894142150879,0.833317399024963,0.733868002891541,378.638275146484,333.450988769531,62.1096878051758,0.0386214070022106,302.901916503906,400.148864746094,172.043609619141,34.4126739501953,151.511672973633,35.0380020141602,-30.3058128356934,0.435015439987183,1.0,30.4042739868164,392.264923095703,-7.94674587249756,19.6777267456055,0.239683777093887,1.0,0.136692687869072,0.166682615876198,5.86964178085327,0.863307297229767,-0.146790459752083,75.7363433837891
+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,-0.0497757270932198,-259.423980712891,-25.7805461883545,0.653223872184753,0.943514108657837,338.326904296875,488.678161621094,78.9400634765625,0.0297389160841703,158.719711303711,748.102111816406,175.231048583984,93.0246963500977,253.103088378906,41.1833457946777,-134.364532470703,0.216043516993523,4.0,33.6631011962891,438.994049072266,-13.3526248931885,21.0528984069824,0.203545659780502,0.0,0.152413338422775,0.346776157617569,0.115222260355949,0.847586691379547,-0.500882208347321,179.607192993164
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,-0.038490042090416,-52.1142921447754,-11.5961847305298,0.625058352947235,0.288367927074432,188.316024780273,86.878776550293,39.0257148742676,0.0319546386599541,75.3545379638672,138.993072509766,56.7353858947754,34.0327606201172,26.1746234893799,21.2233982086182,-15.7008647918701,0.446474432945251,0.0,17.5445518493652,262.251800537109,-3.49366974830627,8.85544872283936,0.272993803024292,0.0,0.129534110426903,0.374941647052765,1.90593361854553,0.870465874671936,-0.172977700829506,112.961494445801
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,-0.0724272355437279,-127.263816833496,-24.7714519500732,0.429559588432312,0.280200242996216,146.917297363281,95.8336563110352,23.4146823883057,0.0379507765173912,-48.1838493347168,223.097473144531,50.2484283447266,66.7281951904297,32.7768783569336,37.7513160705566,-43.5265731811523,0.463573008775711,1.0,19.3539657592773,318.603759765625,-8.47229290008545,5.64603519439697,0.190252125263214,1.0,0.0684602931141853,0.570440411567688,5.94698715209961,0.931539714336395,-0.372096329927444,195.101150512695
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,-0.0846168249845505,-182.851043701172,-32.6950225830078,0.392469257116318,0.305710166692734,151.645858764648,118.123092651367,43.6011428833008,0.0215886104851961,-83.0974349975586,300.974151611328,58.594310760498,90.7022552490234,45.6414794921875,41.0366249084473,-70.6516571044922,0.377435147762299,1.0,23.7667579650879,342.787994384766,-12.6330013275146,9.19324207305908,0.204858437180519,0.0,0.112842567265034,0.607530772686005,1.19186651706696,0.887157440185547,-0.473230272531509,234.743286132812
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,-0.0766688734292984,-205.52653503418,-30.4655723571777,0.410030543804169,0.359471380710602,162.932022094727,142.841552734375,23.2674198150635,0.0355079174041748,-71.5015258789062,348.368072509766,64.7435760498047,93.1558227539062,56.7603187561035,44.5751953125,-81.6691665649414,0.342803776264191,1.0,20.4019641876221,374.098175048828,-12.1059694290161,7.31803512573242,0.166753813624382,1.0,0.0585541911423206,0.589969456195831,2.44903326034546,0.941445827484131,-0.517222762107849,234.433547973633
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-0.121591933071613,-141.45735168457,-32.9543800354004,0.41458734869957,0.369633287191391,112.36328125,100.179634094238,73.2193069458008,0.0563971698284149,-46.2978210449219,241.636993408203,30.4531898498535,43.0010299682617,27.1511249542236,48.239387512207,-38.3383903503418,0.433564394712448,1.0,7.99337911605835,197.805084228516,-8.93144035339355,6.88862085342407,0.461804836988449,1.0,0.270157635211945,0.585412621498108,0.0,0.729842364788055,-0.521935880184174,158.661102294922
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,-0.0687602758407593,-107.690742492676,-24.2047328948975,0.719438970088959,0.784480810165405,253.254196166992,276.149963378906,91.240005493164,0.0442717149853706,154.492156982422,383.840698242188,89.1495819091797,34.7658348083496,97.2092666625977,39.7890930175781,-37.9088859558105,0.358029544353485,3.0,19.6339302062988,260.776214599609,-8.52045822143555,13.8060703277588,0.261761009693146,1.0,0.259192615747452,0.280561029911041,1.56408584117889,0.740807354450226,-0.305925518274307,98.7620239257812
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,-0.0191050451248884,-41.1119422912598,-8.58870029449463,0.880155086517334,0.671627163887024,395.674957275391,301.930938720703,23.5913982391357,0.0326171927154064,341.798492431641,343.042877197266,177.876235961914,24.2202339172363,135.733474731445,23.2518043518066,-18.4819316864014,0.432430922985077,1.0,30.9426536560059,425.959991455078,-3.8610622882843,22.2973461151123,0.154916271567345,1.0,0.0524776428937912,0.119844913482666,2.67996501922607,0.947522342205048,-0.0914510414004326,53.8764495849609
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,-0.139865219593048,-345.043090820312,-58.1225509643555,0.362425029277802,0.471981883049011,150.609756469727,196.137313842773,264.951385498047,0.0595407076179981,-114.34162902832,541.180419921875,62.5875587463379,110.103492736816,81.5070495605469,82.8653564453125,-143.386489868164,0.228176265954971,1.0,16.5737934112549,150.609756469727,-24.1534729003906,8.06620693206787,0.153453320264816,0.0,0.637574970722198,0.637574970722198,4.50256443023682,0.362425029277802,-0.83030641078949,264.951385498047
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,-0.0454380847513676,-42.1271553039551,-17.9698791503906,0.796739637851715,0.417542427778244,315.095031738281,165.129928588867,53.654182434082,0.0362712293863297,234.709503173828,207.257080078125,124.613960266113,31.7909164428711,65.3056793212891,32.3144454956055,-16.6604709625244,0.577871263027191,1.0,19.3635158538818,341.826385498047,-7.10673809051514,14.0764837265015,0.228377759456635,0.0,0.135668307542801,0.203260391950607,10.3207817077637,0.864331662654877,-0.106521427631378,80.3855361938477
+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,-0.0452270358800888,-207.244674682617,-22.8320083618164,0.706879436969757,0.990002751350403,356.854614257812,499.784057617188,81.4330673217773,0.0370979532599449,208.878265380859,707.028747558594,180.151260375977,74.7030487060547,252.30647277832,41.5602035522461,-104.62353515625,0.240300014615059,2.0,34.6278953552246,423.397918701172,-11.5263051986694,21.5501041412354,0.202323764562607,1.0,0.161307588219643,0.293120592832565,0.649006605148315,0.838692426681519,-0.410522907972336,147.976348876953
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.0367868207395077,-43.3169784545898,-12.2468528747559,0.745921730995178,0.381989717483521,248.327911376953,127.169784545898,78.6277542114258,0.0515446625649929,163.741668701172,170.486755371094,82.671875,28.1599578857422,42.3366203308105,29.4068012237549,-14.4208345413208,0.520833790302277,0.0,14.9431371688843,254.286407470703,-4.07715082168579,9.83886337280273,0.483215779066086,1.0,0.236180275678635,0.254078239202499,22.5125560760498,0.763819754123688,-0.130114555358887,84.5862426757812
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,-0.0389622189104557,-81.7478790283203,-15.1244878768921,0.741363108158112,0.603642702102661,287.784881591797,234.324096679688,38.161678314209,0.0427411757409573,187.386322021484,316.071990966797,111.713317871094,38.9730567932129,90.9607315063477,31.7159042358398,-31.7331714630127,0.428198307752609,0.0,22.3519306182861,350.021759033203,-5.87107563018799,14.7640695571899,0.0925065875053406,0.0,0.0983083620667458,0.258636891841888,1.04440546035767,0.901691615581512,-0.210590839385986,100.398559570312
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,-0.0837782919406891,-20.1048393249512,-16.7125453948975,0.67695814371109,0.211199328303337,135.043258666992,42.1311798095703,54.8502922058105,0.037675678730011,70.6011276245117,62.2360191345215,26.9391574859619,12.855263710022,8.40455532073975,24.22829246521,-4.01062202453613,0.971684873104095,1.0,6.98917198181152,144.635101318359,-3.33390855789185,5.33082818984985,0.373753756284714,0.0,0.274958938360214,0.32304185628891,5.47738790512085,0.725041031837463,-0.10078351944685,64.4421310424805
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,-0.0231470093131065,-55.0554733276367,-8.21020317077637,0.7403444647789,0.442565679550171,262.598846435547,156.977249145508,13.1946887969971,0.0376473665237427,170.499496459961,212.032730102539,93.1433486938477,32.6674766540527,55.6795501708984,21.5636577606201,-19.5280780792236,0.481080412864685,1.0,24.2747230529785,341.503509521484,-2.91214442253113,12.6852769851685,0.213993474841118,1.0,0.0371997617185116,0.2596555352211,4.70083618164062,0.96280026435852,-0.155217781662941,92.0993576049805
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,-0.0375229530036449,-24.9442749023438,-12.2295961380005,0.8923020362854,0.634103715419769,290.821838378906,206.669036865234,35.1012420654297,0.0574287176132202,255.720596313477,231.613311767578,94.7855529785156,11.4403057098389,67.3582153320312,30.9469413757324,-8.12991523742676,0.538345456123352,2.0,13.1831369400024,290.821838378906,-3.98590779304504,11.0948629379272,0.166586115956306,1.0,0.107697933912277,0.107697933912277,5.29198503494263,0.8923020362854,-0.076534241437912,35.1012420654297
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,-0.0177158396691084,-51.8244132995605,-5.92555618286133,0.727413177490234,0.413469344377518,243.303588867188,138.296340942383,6.89186906814575,0.0361776761710644,152.129333496094,190.120742797852,81.3796615600586,30.4957675933838,46.2570610046387,18.0261878967285,-17.3341178894043,0.493833303451538,1.0,22.5147228240967,327.585968017578,-1.98196721076965,14.0052766799927,0.11196544021368,0.0,0.0206048600375652,0.272586822509766,1.51091206073761,0.979395151138306,-0.154941245913506,91.1742553710938
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,,,,,,,,,,0.0,16.6963443756104,,,10.6616563796997,,0.0,,,,,,
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,-0.0159698985517025,-61.3575630187988,-6.07598495483398,0.676805317401886,0.337717115879059,257.500640869141,128.489501953125,0.0,0.0344570614397526,134.536407470703,189.847061157227,97.9699478149414,46.7835693359375,48.8857421875,19.1856861114502,-23.3443965911865,0.122065909206867,0.0,27.7879295349121,380.464874267578,-2.31169891357422,10.9320697784424,0.124977208673954,0.0,0.0,0.323194682598114,3.7517683506012,1.0,-0.161269977688789,122.964225769043
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,-0.0299677196890116,-21.6148529052734,-8.43269920349121,0.856052577495575,0.456810295581818,240.886978149414,128.543106079102,22.7372760772705,0.0337614268064499,200.381225585938,150.157958984375,67.7838516235352,11.3980283737183,36.1710968017578,17.9329204559326,-6.08226299285889,0.617441117763519,1.0,18.5683097839355,258.655456542969,-2.37290048599243,13.5516910552979,0.221564680337906,1.0,0.0808026418089867,0.143947437405586,3.68590116500854,0.919197380542755,-0.0768138244748116,40.5057640075684
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,-0.0456959158182144,-61.7664642333984,-14.7378025054932,0.705261766910553,0.458259224891663,227.460342407227,147.797317504883,46.5401000976562,0.0350170508027077,132.401641845703,209.563781738281,73.3602905273438,30.658239364624,47.6674499511719,26.0314674377441,-19.9208602905273,0.554238498210907,0.0,21.5499305725098,275.978942871094,-4.75322198867798,10.9320697784424,0.335192173719406,1.0,0.144301876425743,0.294738233089447,4.34527015686035,0.855698108673096,-0.191512614488602,95.058692932129
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-0.0688370391726494,-51.0199546813965,-21.7476921081543,0.576375603675842,0.219722047448158,182.09440612793,69.4168090820312,0.0,0.02578304708004,48.2586936950684,120.436767578125,57.5291023254395,42.2827301025391,21.9308605194092,29.8933334350586,-16.1187400817871,0.449470728635788,0.0,13.64075756073,315.930114746094,-6.87075090408325,7.39924192428589,0.199925646185875,0.0,0.0,0.42362442612648,3.19399499893188,1.0,-0.161491274833679,133.835708618164
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,-0.0331659838557243,-38.9798965454102,-10.7915296554565,0.723350405693054,0.31323429942131,235.363372802734,101.92000579834,31.8675308227539,0.036282055079937,145.347290039062,140.89990234375,76.5824127197266,29.2893867492676,33.1626777648926,22.5969657897949,-12.6832580566406,0.60963761806488,1.0,16.3275508880615,293.511932373047,-3.5113422870636,8.97244930267334,0.192768275737762,0.0,0.0979395881295204,0.276649564504623,6.55442762374878,0.902060389518738,-0.119798272848129,90.0160903930664
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,-0.101189009845257,-121.902336120605,-37.4159240722656,0.638019323348999,0.581081986427307,235.915771484375,214.862457275391,174.466888427734,0.0809380412101746,102.068824768066,336.764770507812,87.2328567504883,49.4916114807129,79.448127746582,67.3437957763672,-45.0749397277832,0.420636683702469,2.0,12.6447582244873,195.295837402344,-13.8350143432617,6.559241771698,0.23176221549511,2.0,0.471834719181061,0.361980646848679,9.50555992126465,0.528165280818939,-0.329677194356918,133.846954345703
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,-0.0472088567912579,-33.7005462646484,-15.2460317611694,0.751205384731293,0.315080344676971,242.600692749023,101.754737854004,44.9681282043457,0.022043427452445,162.252822875977,135.455291748047,78.347541809082,25.9482250213623,32.8615455627441,22.3649234771729,-10.8835420608521,0.714009404182434,1.0,16.2699298858643,277.980407714844,-4.92368364334106,11.8900699615479,0.308901399374008,0.0,0.139242380857468,0.248794615268707,1.27260375022888,0.86075758934021,-0.104352675378323,80.3478622436523
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,-0.054518073797226,-94.5068664550781,-20.2246532440186,0.674391746520996,0.52764230966568,250.180145263672,195.740280151367,60.8817100524902,0.0398329831659794,129.388748168945,290.247131347656,92.8097076416016,44.8101654052734,72.6140747070312,35.0015563964844,-35.0593566894531,0.380082637071609,2.0,25.0767230987549,310.089813232422,-7.50277090072632,14.9632768630981,0.191340863704681,0.0,0.164114236831665,0.325608253479004,2.94853210449219,0.835885763168335,-0.254755020141602,120.791389465332
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,-0.152373671531677,-328.211853027344,-44.6471214294434,0.189849197864532,0.262490540742874,55.6278533935547,76.9125442504883,59.3643684387207,0.0313896201550961,-181.755020141602,405.124420166016,16.2995586395264,69.5557327270508,22.5362014770508,53.8446159362793,-96.1696014404297,0.272291779518127,1.0,10.7575855255127,233.646362304688,-13.082085609436,9.40441417694092,0.306040614843369,1.0,0.202601343393326,0.810150802135468,0.0,0.797398626804352,-1.12013602256775,237.382873535156
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,-0.0795542150735855,-222.018737792969,-33.2514724731445,0.242511719465256,0.17005866765976,101.363227844238,71.0798416137695,0.0,0.0156131144613028,-215.246017456055,293.098571777344,42.3670387268066,132.333953857422,29.7094173431396,39.7773246765137,-92.797721862793,0.162995100021362,0.0,30.2807579040527,417.972473144531,-13.8982000350952,11.7192420959473,0.217010170221329,0.0,0.0,0.757488250732422,0.0,1.0,-0.531180262565613,316.609252929688
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-0.0670292153954506,-168.503311157227,-28.547046661377,0.553034245967865,0.489541113376617,235.531555175781,208.490478515625,75.098762512207,0.0290974769741297,45.1734771728516,376.993774414062,100.310440063477,81.0715255737305,88.7939300537109,40.9393615722656,-71.7638092041016,0.33776119351387,2.0,25.8719291687012,350.790863037109,-12.1578912734985,12.8480701446533,0.191861912608147,0.0,0.176333874464035,0.446965754032135,0.609413683414459,0.823666155338287,-0.395650178194046,190.35807800293
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,-0.0552559271454811,-95.6373596191406,-17.7295513153076,0.525237858295441,0.329752892255783,168.529098510742,105.805320739746,20.7934169769287,0.0430021360516548,16.1957607269287,201.442672729492,54.0746574401855,48.8780479431152,33.9489517211914,31.527322769165,-30.6864356994629,0.479131400585175,1.0,17.8407573699951,300.069030761719,-5.68874740600586,6.31924200057983,0.197765305638313,1.0,0.064804770052433,0.474762141704559,4.41872358322144,0.935195207595825,-0.298063427209854,152.333343505859
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,-0.097046360373497,-266.192016601562,-43.8028945922852,0.318258881568909,0.275316715240479,143.649490356445,124.26708984375,65.3903961181641,0.0420639999210835,-164.061508178711,390.459106445312,64.8376998901367,138.888580322266,56.0892524719238,62.7889213562012,-120.148559570312,0.413545697927475,0.0,21.4155864715576,385.970092773438,-19.7708950042725,3.86641407012939,0.251303434371948,1.0,0.14487399160862,0.681741118431091,9.41197395324707,0.855126023292542,-0.58975487947464,307.710998535156
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,-0.021804191172123,-12.5274991989136,-6.26374959945679,0.927002727985382,0.553788900375366,266.302612304688,159.088455200195,20.9701309204102,0.0384048968553543,245.332473754883,171.615951538086,76.5014724731445,6.02414655685425,45.701774597168,17.2964286804199,-3.59880900382996,0.5,2.0,20.7615165710449,266.302612304688,-1.79940450191498,17.078483581543,0.0734926536679268,0.0,0.0729972869157791,0.0729972869157791,1.60467255115509,0.927002727985382,-0.0436083823442459,20.9701309204102
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,-0.0910220518708229,-339.959106445312,-45.050163269043,0.232371255755424,0.207925662398338,115.009094238281,102.910064697266,0.0,0.0228932220488787,-264.918640136719,442.869171142578,56.922233581543,188.040222167969,50.9339828491211,56.3808631896973,-168.258285522461,0.142810046672821,0.0,23.1747932434082,494.936828613281,-22.2969856262207,4.86520719528198,0.198917925357819,0.0,0.0,0.767628729343414,2.80255365371704,1.0,-0.686873733997345,379.927734375
+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,-0.0353191681206226,-168.66276550293,-18.2103023529053,0.64932906627655,0.605728030204773,334.789245605469,312.308868408203,37.6490592956543,0.0358168594539165,153.985931396484,480.971618652344,172.614852905273,93.2208480834961,161.024139404297,36.6772079467773,-86.9612655639648,0.276937991380692,1.0,37.6771011352539,477.943511962891,-9.3890962600708,19.682897567749,0.0669617801904678,0.0,0.0730209499597549,0.350670903921127,0.442918181419373,0.926979064941406,-0.327124118804932,180.803314208984
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,-0.0732620805501938,-198.877258300781,-31.0628776550293,0.493851155042648,0.45765745639801,209.391235351562,194.045227050781,49.1581764221191,0.0307000949978828,-5.21416854858398,392.922485351562,88.7811813354492,90.9919738769531,82.274528503418,44.0796127319336,-84.3232879638672,0.339994519948959,2.0,24.0447578430176,374.838470458984,-13.1705560684204,10.2732419967651,0.318322151899338,0.0,0.115940012037754,0.506148815155029,0.300324082374573,0.884059965610504,-0.469053834676743,214.605407714844
+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,-0.0511513948440552,-201.960205078125,-24.6280746459961,0.702967464923859,0.992713749408722,338.460662841797,477.966003417969,42.7467765808105,0.0304903965443373,195.447174072266,679.926208496094,162.960052490234,68.8572998046875,230.128280639648,39.3084106445312,-97.2386169433594,0.260415077209473,3.0,42.8598594665527,438.727386474609,-11.8577814102173,27.1381397247314,0.162676706910133,0.0,0.0887831151485443,0.297032535076141,0.0,0.911216855049133,-0.419462203979492,143.013488769531
+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,,,30.5745182037354,,0.0,,,,,,
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.054938942193985,-195.484375,-27.1053199768066,0.276536464691162,0.151451498270035,136.435272216797,74.7218933105469,69.0211639404297,0.0268947351723909,-220.501174926758,270.206268310547,67.3133087158203,176.102355957031,36.8656692504883,40.3744239807129,-96.4464645385742,0.653269469738007,0.0,29.4123783111572,424.350555419922,-13.3729991912842,14.0496206283569,0.396946519613266,1.0,0.139896884560585,0.723463535308838,11.5034637451172,0.860103130340576,-0.396221280097961,356.936462402344
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-0.0832521468400955,-50.1545867919922,-25.0772933959961,0.514957427978516,0.176773384213448,155.115966796875,53.2478523254395,0.0,0.0285963863134384,9.01097106933594,103.402442932129,46.7241859436035,44.0098915100098,16.0393695831299,33.6911239624023,-15.1076135635376,0.5,0.0,10.5471715927124,301.220977783203,-7.5538067817688,5.21282815933228,0.198054999113083,0.0,0.0,0.485042601823807,5.43753528594971,1.0,-0.166504293680191,146.104995727539
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,-0.0576892197132111,-100.285995483398,-21.8080730438232,0.685991227626801,0.579554617404938,259.323089599609,219.087203979492,64.0774459838867,0.0399339981377125,140.619338989258,319.373199462891,98.0310897827148,44.8732070922852,82.8208465576172,36.9041976928711,-37.9107971191406,0.40962690114975,1.0,24.111930847168,313.949401855469,-8.24403762817383,13.8060703277588,0.177199512720108,0.0,0.169505015015602,0.314008802175522,2.66374373435974,0.830494999885559,-0.265288025140762,118.703750610352
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-0.0378533713519573,-160.577621459961,-18.3325996398926,0.585090100765228,0.467556953430176,283.362426757812,226.440460205078,35.1144409179688,0.038238886743784,82.4192504882812,387.018096923828,137.234008789062,97.3179092407227,109.666381835938,36.8519058227539,-77.7686462402344,0.311061859130859,1.0,31.4899291992188,449.191162109375,-8.87858104705811,15.3100700378418,0.106447644531727,0.0,0.0725047141313553,0.414909869432449,4.26624536514282,0.927495300769806,-0.331562608480453,200.943176269531
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,-0.0577642396092415,-33.1722373962402,-18.6596145629883,0.828311502933502,0.495431572198868,267.569946289062,160.039535522461,73.0671920776367,0.041480328887701,212.109313964844,193.211776733398,86.4332656860352,17.9154777526855,51.6976623535156,32.0590286254883,-10.7156467437744,0.661579966545105,1.0,17.603515625,249.96337890625,-6.02762603759766,13.118483543396,0.350636571645737,1.0,0.226192817091942,0.171688482165337,9.60291767120361,0.773807168006897,-0.10269071161747,55.4606285095215
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0584783144295216,-80.0821533203125,-17.8982677459717,0.592057406902313,0.379738301038742,181.209091186523,116.22526550293,67.9356002807617,0.0486949756741524,56.351432800293,196.307418823242,55.4620780944824,38.2147789001465,35.5726890563965,32.8021812438965,-24.5104846954346,0.471541583538055,1.0,16.2177581787109,238.131149291992,-5.47806453704834,7.10224199295044,0.193486675620079,1.0,0.221963346004486,0.407942563295364,5.78271436691284,0.778036653995514,-0.261649310588837,124.85765838623
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,-0.0951572135090828,-121.491149902344,-30.6184558868408,0.64276921749115,0.679374575614929,206.82194519043,218.600326538086,110.467567443848,0.046014092862606,91.8768539428711,340.091491699219,66.5484848022461,36.9855422973633,70.33837890625,45.4242744445801,-39.0918464660645,0.372160762548447,3.0,16.5403442382812,211.299468994141,-9.85200977325439,11.6196556091309,0.270037800073624,1.0,0.343315362930298,0.35723078250885,1.42671060562134,0.656684637069702,-0.377574890851974,114.945091247559
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,-0.125777244567871,-312.045501708984,-50.0465431213379,0.396409392356873,0.515047669410706,157.730590820312,204.936553955078,100.715370178223,0.0651558041572571,-82.437026977539,516.982055664062,62.7607231140137,95.562271118164,81.5438842773438,75.971923828125,-124.162353515625,0.228948265314102,1.0,15.7785863876343,297.182861328125,-19.9134311676025,7.5414137840271,0.153675153851509,1.0,0.253118425607681,0.603590607643127,5.45631694793701,0.746881604194641,-0.784234464168549,240.167617797852
+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,,,23.1405181884766,,1.0,,,,,,
+InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,-0.0703707411885262,-331.991058349609,-37.0297012329102,0.472113013267517,0.564252316951752,248.43000793457,296.914520263672,76.3232116699219,0.0386606566607952,-29.3487415313721,628.905578613281,130.726043701172,146.169616699219,156.239013671875,57.3732757568359,-174.69660949707,0.301302284002304,0.0,35.5119285583496,449.885559082031,-19.4853534698486,11.7720699310303,0.18223349750042,2.0,0.145043596625328,0.527886986732483,5.64392948150635,0.85495638847351,-0.630911290645599,277.778747558594
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.0300828218460083,-32.9169387817383,-11.9352464675903,0.86924535036087,0.55155885219574,344.869842529297,218.828903198242,36.6238212585449,0.0237055160105228,292.993408203125,251.745849609375,136.825820922852,20.5817737579346,86.8195495605469,21.3403205871582,-13.0596723556519,0.47148671746254,1.0,28.6442737579346,360.122436523438,-4.73526430130005,20.6357269287109,0.209037065505981,0.0,0.0923104360699654,0.13075464963913,0.591654062271118,0.907689571380615,-0.0829672291874886,51.8764152526855
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,-0.0659564286470413,-237.140853881836,-30.7563819885254,0.632312536239624,0.874543130397797,294.85595703125,407.811370849609,79.502799987793,0.0268711633980274,123.398277282715,644.952209472656,137.495346069336,79.9530487060547,190.167999267578,43.2867698669434,-110.582008361816,0.226982742547989,4.0,25.0427227020264,386.810821533203,-14.3421201705933,18.1932773590088,0.213865876197815,0.0,0.170492112636566,0.367687463760376,0.322838068008423,0.829507887363434,-0.50854367017746,171.457672119141
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,,,,,,,,,,,3.0,40.2346878051758,,,18.0953121185303,,3.0,,,,,,
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,-0.0548738315701485,-308.438049316406,-30.1588325500488,0.436282634735107,0.434335380792618,239.782318115234,238.712112426758,9.02780055999756,0.0300147850066423,-70.0385437011719,547.150146484375,131.785125732422,170.278533935547,131.196929931641,46.6550521850586,-169.518539428711,0.308893978595734,0.0,32.1403427124023,540.575378417969,-16.5753898620605,12.3376560211182,0.157588109374046,0.0,0.0164260324090719,0.563717365264893,1.81387174129486,0.983573973178864,-0.561201333999634,309.820861816406
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,-0.0403837077319622,-51.0245170593262,-13.4163236618042,0.77875030040741,0.540589034557343,258.717346191406,179.595123291016,43.6347732543945,0.0397169440984726,185.213531494141,230.61962890625,85.9513854980469,24.4195289611816,59.6653022766113,26.6111335754395,-16.9514255523682,0.559560000896454,1.0,19.3635158538818,288.586395263672,-4.45718669891357,13.118483543396,0.303332686424255,1.0,0.131342545151711,0.221249669790268,6.30771970748901,0.86865746974945,-0.153585985302925,73.5038299560547
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,-0.104004986584187,-275.323852539062,-42.0559310913086,0.140535831451416,0.111334569752216,56.8277130126953,45.0197563171387,17.2591247558594,0.0217901635915041,-290.709136962891,320.343597412109,22.9791145324707,140.531585693359,18.2043933868408,50.8670997619629,-111.331207275391,0.260772943496704,1.0,20.7999992370605,387.105438232422,-17.0059280395508,3.42000007629395,0.23927104473114,0.0,0.0426820889115334,0.859464168548584,2.55841565132141,0.957317888736725,-0.6808802485466,347.536865234375
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,-0.0098903849720955,-23.6067237854004,-4.58247137069702,0.944754004478455,0.871298313140869,437.728973388672,403.695068359375,11.6337099075317,0.0311858933418989,412.132049560547,427.301788330078,202.811157226562,11.8597116470337,187.042373657227,19.031702041626,-10.9376058578491,0.357797801494598,1.0,40.2234115600586,451.692169189453,-2.12317752838135,28.8565883636475,0.128179311752319,1.0,0.0251091308891773,0.0552460215985775,0.204162403941154,0.974890887737274,-0.0509505830705166,25.5969123840332
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,-0.0824614688754082,-195.216690063477,-32.9348831176758,0.493477642536163,0.476190537214279,197.093612670898,190.189178466797,65.3285522460938,0.0415966808795929,-5.21002054214478,385.405853271484,78.7186431884766,80.7995071411133,75.9610366821289,49.5484809875488,-77.9690017700195,0.370684623718262,0.0,22.2847576141357,334.068695068359,-13.1541013717651,9.31524181365967,0.225817576050758,1.0,0.16356785595417,0.506522357463837,4.83569002151489,0.836432158946991,-0.48877826333046,202.303634643555
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,-0.0446944944560528,-121.459869384766,-19.4962730407715,0.750208914279938,0.83625853061676,327.250122070312,364.785980224609,53.0776023864746,0.0321764536201954,218.288269042969,486.245849609375,142.750427246094,47.5304641723633,159.124008178711,33.5320281982422,-52.982250213623,0.339600324630737,3.0,25.821102142334,383.134368896484,-8.50450801849365,20.094898223877,0.258689552545547,0.0,0.121678456664085,0.249791070818901,0.29287576675415,0.878321528434753,-0.278442293405533,108.961853027344
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,-0.0543600879609585,-81.8016967773438,-19.6606731414795,0.682366847991943,0.485888004302979,246.794876098633,175.733428955078,36.8231735229492,0.0190827082842588,131.914978027344,257.535125732422,89.2594833374023,41.5491638183594,63.558349609375,26.562406539917,-29.5856113433838,0.416658699512482,1.0,31.4538955688477,324.851623535156,-7.11076927185059,18.6461048126221,0.223426312208176,0.0,0.101812936365604,0.317633152008057,0.0421587377786636,0.898187041282654,-0.226174727082253,114.879905700684
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,-0.0485512688755989,-52.2063179016113,-15.0258665084839,0.727850019931793,0.451146602630615,225.258316040039,139.622894287109,15.6633758544922,0.0288917534053326,141.032104492188,191.829208374023,69.7139587402344,26.0667095184326,43.211124420166,23.9674167633057,-16.1570472717285,0.606658339500427,1.0,21.7467231750488,293.821136474609,-4.65027332305908,15.2312774658203,0.118422865867615,0.0,0.050611175596714,0.272150009870529,0.0,0.949388802051544,-0.168687984347343,84.2262115478516
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.0460927858948708,-23.0615558624268,-11.7310695648193,0.826185345649719,0.430700123310089,210.272323608398,109.61743927002,44.2375526428223,0.0487209483981133,166.034774780273,132.678985595703,53.5163841247559,11.2588939666748,27.8987197875977,24.1310329437256,-5.86939382553101,0.515679061412811,2.0,11.0543441772461,210.272323608398,-2.98567295074463,8.74565601348877,0.263350993394852,1.0,0.173814669251442,0.173814669251442,6.0996789932251,0.826185345649719,-0.0906116366386414,44.2375526428223
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,-0.0468343682587147,-135.052658081055,-18.7324409484863,0.614648640155792,0.538571655750275,245.842315673828,215.413650512695,43.2342872619629,0.0476875752210617,91.712532043457,350.46630859375,98.3300704956055,61.6476173400879,86.1594467163086,37.8061408996582,-54.0172996520996,0.425906836986542,1.0,25.0699291229248,356.737823486328,-7.49245405197144,10.9320697784424,0.242122560739517,1.0,0.108093254268169,0.385351330041885,4.77241611480713,0.89190673828125,-0.337655186653137,154.129791259766
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,-0.0463627576828003,-139.841033935547,-23.262134552002,0.809026956558228,1.18071568012238,405.922668457031,592.414428710938,89.9696960449219,0.0304275639355183,310.103515625,732.255493164062,203.668380737305,48.076473236084,297.239105224609,38.5289154052734,-70.1641006469727,0.216248527169228,4.0,38.997444152832,411.772125244141,-11.6715860366821,29.7985534667969,0.179498538374901,0.0,0.179314732551575,0.19097301363945,0.677398443222046,0.820685267448425,-0.278711169958115,95.8191452026367
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,-0.0479892417788506,-175.243347167969,-23.4578857421875,0.645165801048279,0.651842057704926,315.367034912109,318.630493164062,60.8308563232422,0.0507447086274624,141.918563842773,493.873840332031,154.156311035156,84.784309387207,155.751541137695,48.2626876831055,-85.6616668701172,0.307006597518921,1.0,31.1519298553467,427.984680175781,-11.4665784835815,13.8060703277588,0.1481723934412,0.0,0.124445423483849,0.354834228754044,6.69150447845459,0.87555456161499,-0.358506083488464,173.448471069336
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,-0.056025180965662,-86.5878982543945,-23.6647167205811,0.789840340614319,0.770422756671906,333.624053955078,325.422180175781,97.6764297485352,0.0304632224142551,244.853805541992,412.010070800781,140.9208984375,37.4960441589355,137.456466674805,36.5322074890137,-36.5742340087891,0.339877158403397,2.0,29.4462738037109,324.717864990234,-9.99584102630615,20.6357269287109,0.265375077724457,1.0,0.231244668364525,0.210159659385681,1.25185322761536,0.768755316734314,-0.204993054270744,88.7702407836914
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,-0.026540806517005,-19.5575580596924,-7.63558959960938,0.898977339267731,0.604945182800293,258.628997802734,174.038162231445,23.5913982391357,0.0443018153309822,229.565536499023,193.595718383789,74.4056091308594,8.36133861541748,50.069465637207,20.3808879852295,-5.62656211853027,0.465595871210098,2.0,19.0015163421631,264.10107421875,-2.19670152664185,14.4384841918945,0.181707128882408,2.0,0.0820021405816078,0.10102267563343,3.36451745033264,0.91799783706665,-0.0679807811975479,29.0634632110596
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.0567324794828892,-96.8792572021484,-20.4845600128174,0.675370156764984,0.558199405670166,243.857849121094,201.550659179688,92.8651351928711,0.0582509748637676,126.642822265625,298.429931640625,88.0504531860352,42.323169708252,72.7744750976562,41.517406463623,-34.9804725646973,0.436047166585922,0.0,19.2583446502686,268.207733154297,-7.39641904830933,10.6616563796997,0.263501137495041,1.0,0.257192224264145,0.324629843235016,10.7373580932617,0.742807805538177,-0.268309414386749,117.215034484863
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,-0.0408330671489239,-169.36589050293,-19.1345062255859,0.641774296760559,0.647509634494781,300.737457275391,303.425079345703,42.4335098266602,0.0530344136059284,132.87174987793,472.790954589844,140.926528930664,78.6624069213867,142.185958862305,43.9866027832031,-79.3653945922852,0.281295627355576,2.0,32.1167221069336,426.169677734375,-8.96649074554443,14.9632768630981,0.196526169776917,0.0,0.0905531793832779,0.358225733041763,7.13845777511597,0.909446835517883,-0.36142709851265,167.86572265625
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,-0.0577924624085426,-53.8829154968262,-18.9747180938721,0.846421599388123,0.904489696025848,277.901489257812,296.966705322266,83.2306365966797,0.0589171685278416,227.477844238281,350.849609375,91.2420425415039,16.5553493499756,97.5016326904297,38.3187065124512,-17.6911163330078,0.369088262319565,3.0,21.9323081970215,245.094497680664,-6.22987651824951,18.1076908111572,0.19631652534008,1.0,0.253500670194626,0.153578385710716,6.44055557250977,0.746499359607697,-0.164114505052567,50.423641204834
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,-0.0119359930977225,-18.6276817321777,-3.9346227645874,0.870269536972046,0.379075884819031,286.878723144531,124.959907531738,7.03913116455078,0.0312846712768078,244.113922119141,143.587585449219,94.5677108764648,14.0971393585205,41.1922264099121,14.2474126815796,-6.14049434661865,0.72658497095108,1.0,15.4747228622437,322.604400634766,-1.29702293872833,12.6852769851685,0.279890567064285,1.0,0.0213537681847811,0.129730433225632,5.21345567703247,0.978646218776703,-0.0565085634589195,42.7647972106934
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,-0.0771679654717445,-73.5275650024414,-25.0393905639648,0.621727347373962,0.37244188785553,201.737533569336,120.849609375,64.6092300415039,0.0414450466632843,78.995979309082,194.377166748047,65.4596099853516,39.8270683288574,39.2131729125977,38.4874420166016,-23.8581581115723,0.652766108512878,1.0,12.9295511245728,259.869873046875,-8.12475872039795,8.07244873046875,0.35086378455162,1.0,0.199116781353951,0.378272622823715,10.4086084365845,0.80088323354721,-0.226601853966713,122.741561889648
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,-0.0514819584786892,-129.862762451172,-21.0102405548096,0.641831815242767,0.570220649242401,261.937225341797,232.712066650391,59.8450317382812,0.0390783585608006,115.765640258789,362.574829101562,106.898887634277,59.6539077758789,94.9718475341797,36.9584617614746,-52.9981384277344,0.335459798574448,2.0,29.9303092956543,348.263763427734,-8.57446479797363,17.1496906280518,0.160438537597656,0.0,0.14663989841938,0.35816815495491,2.99707198143005,0.853360116481781,-0.31820622086525,146.171585083008
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,-0.0454904735088348,-68.8164672851562,-21.5653667449951,0.771667540073395,0.490589767694473,365.819274902344,232.57063293457,73.8077926635742,0.0247932411730289,257.575225830078,301.387115478516,173.421524047852,51.3145446777344,110.253219604492,33.3189353942871,-32.6233673095703,0.413069576025009,1.0,28.2754802703857,400.255554199219,-10.223349571228,19.2445182800293,0.181147009134293,0.0,0.155691832304001,0.228332489728928,3.06489396095276,0.844308137893677,-0.145163014531136,108.244064331055
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,-0.0641198679804802,-61.1360054016113,-19.8787498474121,0.602670550346375,0.299109280109406,186.842819213867,92.7312927246094,0.0,0.0193968340754509,63.6608390808105,153.867294311523,57.9259071350098,38.1894683837891,28.7489986419678,25.8922500610352,-18.9536781311035,0.337834596633911,0.0,21.5879306793213,310.024810791016,-6.1629056930542,11.7720699310303,0.164897680282593,0.0,0.0,0.397329449653625,0.0,1.0,-0.197197154164314,123.181976318359
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.0697797387838364,-151.763122558594,-27.1270961761475,0.633451163768768,0.674642264842987,246.256164550781,262.269348144531,118.141677856445,0.0503811128437519,103.759124755859,414.032470703125,95.7328720092773,55.3961791992188,101.958045959473,46.7129135131836,-58.9984016418457,0.338392823934555,2.0,22.7851371765137,270.611511230469,-10.5457448959351,11.158863067627,0.205735564231873,2.0,0.303898930549622,0.366548836231232,4.37834310531616,0.696101069450378,-0.390384256839752,142.497039794922
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,-0.0651374161243439,-64.6228866577148,-23.8209419250488,0.619913339614868,0.288208186626434,226.7041015625,105.398567199707,0.0,0.0246251188218594,87.7053146362305,170.021453857422,82.9063415527344,50.8322563171387,38.5445594787598,32.8264198303223,-23.6327743530273,0.373046219348907,0.0,19.8279304504395,365.702880859375,-8.71138668060303,11.7720699310303,0.107733801007271,0.0,0.0,0.380086660385132,2.70980334281921,1.0,-0.176708698272705,138.998779296875
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,-0.0739889591932297,-89.0684661865234,-25.4217891693115,0.483241498470306,0.242416054010391,166.036437988281,83.2914810180664,0.0,0.0265438351780176,-11.5160646438599,172.359939575195,57.0482864379883,61.0050811767578,28.6180324554443,34.5419578552246,-30.6029415130615,0.340854078531265,0.0,15.4007577896118,343.588958740234,-8.73464584350586,7.39924192428589,0.193016529083252,0.0,0.0,0.516758501529694,0.0364206545054913,1.0,-0.259229719638824,177.552505493164
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,-0.0843310281634331,-129.171188354492,-27.6273384094238,0.471498876810074,0.351761877536774,154.465789794922,115.239250183105,97.5720291137695,0.0568149872124195,-18.6742649078369,244.410446166992,50.6038970947266,56.7216987609863,37.7530517578125,46.2402610778809,-42.3172378540039,0.462030112743378,1.0,15.5491724014282,230.033828735352,-9.05087852478027,6.11282777786255,0.294157326221466,1.0,0.2978335916996,0.528501093387604,11.9540252685547,0.702166438102722,-0.394288420677185,173.140060424805
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,-0.0727787762880325,-103.319938659668,-28.2313899993896,0.569118320941925,0.351804316043854,220.764923095703,136.467315673828,77.7479553222656,0.0551406405866146,53.6229438781738,239.787261962891,85.63623046875,64.8355255126953,52.9366149902344,49.6208229064941,-40.0785179138184,0.638587474822998,1.0,11.8427581787109,310.158935546875,-10.951150894165,6.559241771698,0.339341580867767,1.0,0.200429424643517,0.430881679058075,14.9988479614258,0.799570560455322,-0.266352415084839,167.141967773438
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,-0.0440631024539471,-67.4223861694336,-13.5565118789673,0.543615400791168,0.261030972003937,167.249420166016,80.3091278076172,15.8748607635498,0.0267271157354116,26.8375453948975,147.731521606445,51.4561767578125,43.1993026733398,24.7080116271973,21.779411315918,-20.7432613372803,0.487146615982056,1.0,17.8407573699951,291.786437988281,-4.170814037323,8.29924201965332,0.335770219564438,0.0,0.051598496735096,0.456384599208832,2.02742791175842,0.948401510715485,-0.219144850969315,140.411880493164
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,-0.0313213728368282,-60.6389045715332,-9.94960021972656,0.658884108066559,0.368717342615128,209.302230834961,117.127365112305,21.529727935791,0.0407358333468437,100.942771911621,177.766265869141,66.4872970581055,34.4216461181641,37.2068748474121,22.8898124694824,-19.2626552581787,0.456806927919388,1.0,21.607551574707,296.131958007812,-3.1606068611145,8.97244930267334,0.149195104837418,0.0,0.0677756518125534,0.341115921735764,4.18503522872925,0.932224333286285,-0.190891459584236,108.359451293945
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,-0.039655577391386,-73.0441055297852,-15.5793933868408,0.754931151866913,0.572740733623505,296.588012695312,225.011306762695,74.2333374023438,0.0465120710432529,200.308380126953,298.055419921875,116.519828796387,37.8251495361328,88.399658203125,33.852481842041,-28.6966648101807,0.475043147802353,0.0,27.7371025085449,318.634307861328,-6.12063932418823,15.3048982620239,0.28706431388855,1.0,0.188952535390854,0.24506887793541,11.049783706665,0.811047434806824,-0.185925468802452,96.2796325683594
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,-0.0573007017374039,-75.1564788818359,-19.6181602478027,0.780419170856476,0.780192017555237,267.193725585938,267.115966796875,74.2348937988281,0.036584310233593,192.015380859375,342.2724609375,91.4796752929688,25.7389698028564,91.4530563354492,32.1436080932617,-25.7314796447754,0.378663122653961,3.0,20.9675159454346,268.137176513672,-6.71671056747437,17.908483505249,0.258468717336655,0.0,0.216825187206268,0.219580844044685,1.45500016212463,0.783174812793732,-0.219516947865486,75.178352355957
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,-0.0912566184997559,-201.765426635742,-36.3219451904297,0.554747045040131,0.631582677364349,220.800323486328,251.382446289062,121.286918640137,0.0619295388460159,43.5808181762695,453.147857666016,87.8829116821289,70.5368804931641,100.055198669434,60.9711265563965,-80.306640625,0.302698880434036,3.0,20.656343460083,276.73291015625,-14.4568538665771,8.08565616607666,0.192760556936264,3.0,0.304725825786591,0.445252954959869,3.80371832847595,0.695274174213409,-0.506923019886017,177.219512939453
+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,-0.0297601446509361,-266.391571044922,-21.1297855377197,0.707883417606354,0.909213542938232,502.599182128906,645.544128417969,51.6414108276367,0.0337710306048393,295.195587158203,911.935729980469,356.846832275391,147.257141113281,458.338134765625,45.1073112487793,-189.138748168945,0.237950250506401,3.0,36.7314796447754,658.361389160156,-15.0022068023682,30.8545188903809,0.249823182821274,0.0,0.0727340951561928,0.292116612195969,0.770690977573395,0.927265882492065,-0.375197887420654,207.403610229492
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,-0.0175393577665091,-27.5365695953369,-5.79329442977905,0.843015670776367,0.447689801454544,278.450225830078,147.873077392578,11.2206726074219,0.024595795199275,226.597885131836,175.409652709961,91.9728164672852,17.1269569396973,48.8428573608398,13.91734790802,-9.09539890289307,0.706711530685425,1.0,20.6971015930176,319.081878662109,-1.9135400056839,17.2208976745605,0.111853905022144,0.0,0.0339708924293518,0.156984344124794,0.828936576843262,0.966029107570648,-0.0833677127957344,51.8523292541504
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,,,,,,,,,,2.0,23.2051372528076,,,13.4948625564575,,1.0,,,,,,
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,-0.0786179304122925,-50.0146064758301,-23.8229598999023,0.543700516223907,0.196667477488518,164.753204345703,59.5945663452148,0.0,0.0244308896362782,26.4844436645508,109.609176635742,49.9238395690918,41.8984680175781,18.0584621429443,31.2260551452637,-15.1555242538452,0.479308158159256,0.0,13.64075756073,303.02197265625,-7.21887969970703,7.39924192428589,0.139952003955841,0.0,0.0,0.45629945397377,3.4990348815918,1.0,-0.165052741765976,138.268753051758
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,-0.077392615377903,-132.977188110352,-24.709415435791,0.471863895654678,0.372121781110764,150.653671264648,118.808647155762,57.7239418029785,0.04537608101964,-17.9662208557129,251.785827636719,48.0997314453125,53.8358726501465,37.9324569702148,39.1967964172363,-42.4560966491699,0.454008400440216,0.0,17.3999652862549,261.549621582031,-7.88906288146973,6.72203493118286,0.276288628578186,1.0,0.180797755718231,0.528136074542999,6.76606178283691,0.819202244281769,-0.416499197483063,168.619888305664
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,-0.0399921275675297,-43.0573844909668,-14.7364187240601,0.777929246425629,0.409335076808929,286.653717041016,150.833023071289,47.0470848083496,0.0223899111151695,204.824417114258,193.890411376953,105.627014160156,30.152702331543,55.579402923584,22.9867210388184,-15.8659143447876,0.569150924682617,1.0,22.4571018218994,321.435913085938,-5.43011951446533,16.2628974914551,0.24625052511692,0.0,0.127677768468857,0.22207073867321,0.929309666156769,0.872322261333466,-0.116850398480892,81.8292922973633
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-0.0571760646998882,-98.966911315918,-21.8379325866699,0.418585747480392,0.186548382043839,159.875427246094,71.2506408691406,0.0,0.0302379317581654,-62.191032409668,170.217544555664,61.063117980957,84.8164749145508,27.21360206604,33.3870658874512,-37.7996063232422,0.286732971668243,0.0,17.5871715545654,381.941864013672,-8.34082126617432,5.21282815933228,0.218197420239449,0.0,0.0,0.58141428232193,3.27318096160889,1.0,-0.259115099906921,222.066452026367
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,-0.042235903441906,-32.9801025390625,-14.2840356826782,0.821045577526093,0.447412103414536,277.674774169922,151.313217163086,75.5932235717773,0.049142699688673,217.153015136719,184.293319702148,93.9086456298828,20.4682483673096,51.1736068725586,30.9039268493652,-11.1537561416626,0.726159512996674,1.0,14.5099296569824,262.603302001953,-4.83081150054932,10.9320697784424,0.384863525629044,1.0,0.223518624901772,0.178954407572746,16.9598274230957,0.77648138999939,-0.0975175648927689,60.5217590332031
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,-0.12112058699131,-184.520263671875,-43.8428497314453,0.535167217254639,0.586889088153839,193.718154907227,212.440277099609,163.373199462891,0.062806211411953,25.4594593048096,396.960540771484,70.1214904785156,60.9057579040527,76.8984680175781,66.5772476196289,-66.7920684814453,0.328806936740875,1.0,18.7267570495605,198.603668212891,-15.8700971603394,7.51724195480347,0.198836371302605,2.0,0.451336026191711,0.464832752943039,3.18023681640625,0.548663973808289,-0.509757041931152,168.258697509766
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,-0.0481151677668095,-31.9669570922852,-14.7474031448364,0.749363899230957,0.31182923913002,229.681640625,95.5763320922852,42.6043815612793,0.0206553265452385,152.861129760742,127.54328918457,70.3979187011719,23.5456523895264,29.2943515777588,21.0783042907715,-9.79794120788574,0.718996107578278,1.0,16.2699298858643,263.897766113281,-4.52011108398438,11.8900699615479,0.317445576190948,0.0,0.13900189101696,0.250636130571365,0.598994135856628,0.860998094081879,-0.104296021163464,76.8205108642578
+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,-0.0456414259970188,-161.149887084961,-23.5915584564209,0.752228200435638,0.946521162986755,388.818603515625,489.246520996094,81.7824935913086,0.0486430115997791,260.748046875,650.396423339844,200.976119995117,66.1982803344727,252.886215209961,48.7346038818359,-83.296630859375,0.258839070796967,3.0,31.3926887512207,435.106658935547,-12.1942205429077,21.1473121643066,0.221418976783752,1.0,0.158220574259758,0.247771799564362,2.08899855613708,0.841779410839081,-0.311768770217896,128.070556640625
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,-0.0773695409297943,-97.165153503418,-24.6314811706543,0.562743782997131,0.392793893814087,179.15592956543,125.050437927246,86.3403549194336,0.0522367618978024,39.9503898620605,222.215591430664,57.0363464355469,44.3176803588867,39.8112411499023,41.2616539001465,-30.9336414337158,0.425883561372757,1.0,17.0129642486572,232.021118164062,-7.84171438217163,7.62703514099121,0.218627825379372,0.0,0.2712022960186,0.437256246805191,9.66702365875244,0.728797733783722,-0.305203884840012,139.205535888672
+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,-0.0163549855351448,-91.5464401245117,-9.63796424865723,0.854817688465118,0.914673566818237,503.742614746094,539.015563964844,21.1173934936523,0.0351939387619495,418.186920166016,630.56201171875,296.854644775391,50.4178161621094,317.640930175781,30.3776931762695,-53.9481620788574,0.282651275396347,1.0,47.2634124755859,568.180908203125,-5.67963600158691,28.8565883636475,0.115978896617889,1.0,0.0358348116278648,0.14518229663372,2.62470173835754,0.964165210723877,-0.155348226428032,85.555679321289
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,-0.0334676429629326,-70.3969879150391,-12.2838487625122,0.751174747943878,0.579016923904419,275.708587646484,212.520385742188,35.3179168701172,0.0283601582050323,184.380630493164,282.917358398438,101.195129394531,33.5207023620605,78.0027465820312,22.6930637359619,-25.8382663726807,0.401249706745148,2.0,21.92551612854,331.718627929688,-4.50862169265747,15.9924840927124,0.37431925535202,0.0,0.0962245166301727,0.248825252056122,2.04829931259155,0.903775453567505,-0.19179829955101,91.3279647827148
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,-0.0167542081326246,-39.9598960876465,-5.41036558151245,0.701217830181122,0.290415585041046,226.441284179688,93.7826690673828,0.0,0.0297581851482391,129.956817626953,133.742568969727,73.1237182617188,31.1573181152344,30.284839630127,15.0200490951538,-12.9040794372559,0.148478701710701,0.0,20.7479305267334,322.925750732422,-1.74714624881744,10.9320697784424,0.149769186973572,0.0,0.0,0.298782199621201,3.21380519866943,1.0,-0.123743303120136,96.4844589233398
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,-0.0273820012807846,-86.2804718017578,-10.400185585022,0.690770745277405,0.507446229457855,262.367401123047,192.737365722656,11.2802810668945,0.0414873473346233,144.916473388672,279.017852783203,99.6519470214844,44.6100158691406,73.2051849365234,26.1578407287598,-32.7709045410156,0.3874451816082,1.0,24.2747230529785,368.538055419922,-3.95018100738525,12.6852769851685,0.174585074186325,1.0,0.0296991486102343,0.309229224920273,2.28641033172607,0.97030085325241,-0.227162480354309,117.450927734375
+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,-0.0427116304636002,-165.372329711914,-20.4555206298828,0.758768916130066,1.08611238002777,363.390808105469,520.162658691406,95.4747924804688,0.0478589758276939,247.860046386719,685.534973144531,174.035690307617,55.3301696777344,249.117095947266,43.3762168884277,-79.2003707885742,0.237805634737015,2.0,32.8678932189941,383.44677734375,-9.79658985137939,21.5501041412354,0.197957754135132,1.0,0.199353709816933,0.241231054067612,1.18907129764557,0.800646305084229,-0.345301479101181,115.530754089355
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,-0.0331668742001057,-38.0668296813965,-13.3738317489624,0.850785434246063,0.538275003433228,343.061004638672,217.047866821289,42.461986541748,0.0239304304122925,282.893432617188,255.114700317383,138.332000732422,24.261287689209,87.519905090332,23.0232639312744,-15.3496332168579,0.473349720239639,1.0,28.6442737579346,360.7666015625,-5.39271116256714,20.6357269287109,0.20480090379715,0.0,0.105305001139641,0.149214565753937,0.502375543117523,0.894694983959198,-0.094405084848404,60.1675796508789
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,-0.0431151203811169,-91.1472625732422,-15.9573202133179,0.616003155708313,0.395065069198608,227.988677978516,146.217361450195,61.2349739074707,0.0424351505935192,85.8677749633789,237.364624023438,84.3807983398438,52.6003112792969,54.1164512634277,31.6629753112793,-33.7344779968262,0.454501152038574,1.0,19.3113441467285,308.874603271484,-5.90595722198486,10.6086559295654,0.198910474777222,1.0,0.165450930595398,0.383996814489365,3.58185005187988,0.834549069404602,-0.246271014213562,142.120910644531
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,-0.0331707373261452,-31.2349243164062,-13.234673500061,0.896676421165466,0.679389297962189,357.761688232422,271.067077636719,59.2867279052734,0.039024829864502,316.536987304688,302.302001953125,142.742050170898,16.4480934143066,108.152076721191,28.8050498962402,-12.4623098373413,0.52226310968399,1.0,26.8842735290527,339.699645996094,-5.28045463562012,19.6777267456055,0.276798814535141,1.0,0.148593366146088,0.103323571383953,7.55009889602661,0.851406633853912,-0.0782856866717339,41.2246971130371
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,-0.0941409096121788,-227.902084350586,-36.2386131286621,0.388357847929001,0.375915080308914,149.494522094727,144.704803466797,55.665096282959,0.0353128015995026,-85.9510955810547,372.606872558594,57.5464401245117,90.6324691772461,55.7026863098145,49.8319282531738,-87.7286529541016,0.264708876609802,1.0,19.5181713104248,329.275024414062,-13.9496965408325,8.64182758331299,0.431733995676041,0.0,0.14460714161396,0.611642181873322,0.0,0.855392873287201,-0.592045485973358,235.445617675781
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,-0.0122412778437138,-46.1529579162598,-5.02968883514404,0.780636787414551,0.399733304977417,320.747589111328,164.242172241211,0.0,0.027185095474124,230.615737915039,210.395141601562,131.78857421875,37.0333137512207,67.4837341308594,16.1994857788086,-18.9632987976074,0.119644358754158,0.0,26.9351024627686,410.879425048828,-2.06659579277039,15.3048982620239,0.12166415899992,0.0,0.0,0.21936322748661,1.41839957237244,1.0,-0.112327255308628,90.1318359375
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,-0.0664000883698463,-130.642578125,-28.818775177002,0.353609681129456,0.164667248725891,153.47265625,71.4684066772461,0.0,0.0252242106944323,-127.071792602539,202.110977172852,66.6097564697266,121.761093139648,31.0185108184814,39.7665138244629,-56.701114654541,0.279885351657867,0.0,19.1003799438477,434.017120361328,-12.5078420639038,4.53962087631226,0.212951257824898,0.0,0.0,0.646390318870544,1.84838020801544,1.0,-0.301007896661758,280.544464111328
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,-0.015003046952188,-52.0958061218262,-5.6604175567627,0.787474274635315,0.511633098125458,297.101867675781,193.03125,5.27198505401611,0.033051386475563,216.919189453125,245.127059936523,112.091934204102,30.2516822814941,72.8277053833008,18.1301937103271,-19.6549415588379,0.423399031162262,1.0,28.7018947601318,372.012542724609,-2.13558793067932,18.3781051635742,0.0979548022150993,0.0,0.013973499648273,0.212525740265846,1.08998131752014,0.986026525497437,-0.138080954551697,80.1826705932617
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,-0.0276116319000721,-66.0221786499023,-9.59420680999756,0.668902099132538,0.38386544585228,232.423233032227,133.381622314453,19.3796997070312,0.0389287360012531,117.376739501953,199.403793334961,80.7600402832031,39.9751777648926,46.346076965332,23.1207637786865,-22.9407081604004,0.50793445110321,1.0,19.4211368560791,328.090026855469,-3.33369636535645,10.4988632202148,0.222293540835381,1.0,0.05577377602458,0.331097900867462,4.5241813659668,0.944226205348969,-0.19000843167305,115.046501159668
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,-0.0843729898333549,-59.9922981262207,-24.3937568664551,0.659047842025757,0.401091724634171,190.542633056641,115.962867736816,81.278678894043,0.0253357831388712,91.9671936035156,175.955169677734,55.0893173217773,28.4999408721924,33.5269622802734,31.7187881469727,-17.3448581695557,0.491292715072632,2.0,15.7383441925049,207.839385986328,-7.05267572402954,10.6616563796997,0.224844977259636,0.0,0.281126260757446,0.340952187776566,0.890955030918121,0.718873739242554,-0.207501038908958,98.575439453125
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,-0.058601438999176,-144.480911254883,-22.0845909118652,0.452023506164551,0.316248536109924,170.349975585938,119.181701660156,21.3235607147217,0.0385916456580162,-36.1609268188477,263.662628173828,64.1982421875,77.8258819580078,44.9149208068848,36.6282730102539,-54.4492073059082,0.43228867650032,1.0,18.3647575378418,355.537322998047,-8.32281875610352,7.15524196624756,0.180824369192123,1.0,0.0565820448100567,0.547976493835449,1.43304407596588,0.943417966365814,-0.383379966020584,206.51091003418
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,-0.0375441201031208,-41.0055122375488,-14.5856304168701,0.825221240520477,0.49835729598999,320.592712402344,193.608337402344,38.9361152648926,0.0326270386576653,252.692398071289,234.613845825195,124.548042297363,26.3788032531738,75.2154922485352,27.26100730896,-15.9303560256958,0.546405911445618,1.0,21.6618957519531,349.556945800781,-5.66641569137573,15.7381048202515,0.195747256278992,1.0,0.100223451852798,0.1747787296772,3.55087089538574,0.899776577949524,-0.105550184845924,67.9003219604492
+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,-0.0359679386019707,-156.941635131836,-20.2135791778564,0.806725323200226,1.16563141345978,453.370574951172,655.07177734375,72.6730804443359,0.0334363952279091,344.752349853516,812.013427734375,254.789169311523,61.0422096252441,368.142974853516,39.0044555664062,-88.1994400024414,0.229145035147667,2.0,56.807788848877,489.315673828125,-11.3598041534424,33.7542114257812,0.183492049574852,1.0,0.129314109683037,0.193274676799774,0.0692469254136086,0.870685875415802,-0.27926117181778,108.618202209473
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,-0.131149157881737,-379.287963867188,-54.9677581787109,0.253644645214081,0.30754354596138,106.308547973633,128.898864746094,112.846374511719,0.0420878790318966,-206.506881713867,508.186859130859,44.5564613342285,131.108444213867,54.0246086120605,72.607795715332,-158.968688964844,0.293390810489655,0.0,22.217586517334,306.277587890625,-23.0383052825928,3.86641407012939,0.179367944598198,2.0,0.26924341917038,0.746355354785919,5.46391725540161,0.73075658082962,-0.904954135417938,312.8154296875
+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,,,26.6905536651611,,0.0,,,,,,
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,-0.00961935520172119,-16.8242282867432,-2.83269047737122,0.835216104984283,0.289578318595886,245.952926635742,85.2745056152344,0.0,0.0299363937228918,197.427658081055,102.098731994629,72.4277801513672,14.2896337509155,25.1114826202393,11.6483058929443,-4.95436859130859,0.243879184126854,0.0,18.9879302978516,294.478210449219,-0.834165632724762,10.9320697784424,0.164927110075951,0.0,0.0,0.164783909916878,4.80510807037354,1.0,-0.0571323372423649,48.5252685546875
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,-0.0233388971537352,-42.8350639343262,-10.2600364685059,0.755180299282074,0.300562769174576,331.985565185547,132.13069152832,0.0,0.0203121267259121,224.360137939453,174.965759277344,145.944519042969,47.3133277893066,58.086109161377,19.1894702911377,-18.8307666778564,0.405542314052582,0.0,22.7951011657715,439.611022949219,-4.51042509078979,17.5848979949951,0.0950225442647934,0.0,0.0,0.244819700717926,1.88767981529236,1.0,-0.097438558936119,107.625434875488
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,-0.0621144510805607,-39.688850402832,-19.4737339019775,0.783715426921844,0.45871701836586,245.70556640625,143.814086914062,74.7583312988281,0.0375724993646145,177.897384643555,183.5029296875,77.0320739746094,21.2587947845459,45.0876922607422,31.2532291412354,-12.4429998397827,0.545291900634766,2.0,10.8847579956055,238.755416870117,-6.10528326034546,9.43324184417725,0.440886080265045,0.0,0.23845311999321,0.216284543275833,3.06422543525696,0.761546909809113,-0.12659364938736,67.8081741333008
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,-0.0360108502209187,-67.5444641113281,-13.3496503829956,0.728786587715149,0.489601135253906,270.169830322266,181.500961303711,39.7728080749512,0.0318248569965363,169.627792358398,249.045425415039,100.155166625977,37.2721290588379,67.2845611572266,25.1475028991699,-25.0395355224609,0.535645842552185,0.0,24.6435165405273,330.939056396484,-4.94887399673462,13.118483543396,0.324218541383743,1.0,0.107287652790546,0.271213442087173,3.90177369117737,0.892712354660034,-0.182202056050301,100.542045593262
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,-0.0715694800019264,-98.6096725463867,-25.1851539611816,0.570828676223755,0.372715830802917,200.873428344727,131.157943725586,47.37744140625,0.0414276570081711,49.8489265441895,229.767608642578,70.6869506835938,53.1452140808105,46.1542091369629,39.7634620666504,-34.7005386352539,0.600044727325439,1.0,14.9363441467285,304.5205078125,-8.86260414123535,8.74565601348877,0.321850091218948,1.0,0.134634047746658,0.429171323776245,5.27590751647949,0.865365982055664,-0.280222356319427,151.024505615234
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,-0.0588988177478313,-38.393741607666,-17.4744682312012,0.72467702627182,0.340616077184677,215.001693725586,101.056098937988,52.6574211120605,0.0249756462872028,133.317169189453,139.449844360352,63.7880439758301,24.2346744537354,29.9819526672363,24.8843975067139,-11.3908939361572,0.643676042556763,1.0,16.2699298858643,244.02880859375,-5.18443393707275,11.8900699615479,0.260570973157883,0.0,0.177485227584839,0.275322943925858,1.47502899169922,0.822514772415161,-0.129408568143845,81.6845245361328
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,-0.0721744671463966,-202.965744018555,-31.605899810791,0.513822078704834,0.489841610193253,225.007675170898,214.506393432617,75.7918319702148,0.0446539483964443,12.1056365966797,417.472137451172,98.5330429077148,93.2318649291992,93.9344329833984,51.1602973937988,-88.8806686401367,0.28859880566597,2.0,20.9267578125,362.117889404297,-13.8405303955078,8.11324214935303,0.23945440351963,1.0,0.173076391220093,0.486177921295166,3.0197377204895,0.826923608779907,-0.463487654924393,212.902038574219
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,-0.0282128509134054,-53.5385398864746,-9.7042579650879,0.758629202842712,0.489210695028305,260.942565917969,168.271789550781,21.8242511749268,0.041956938803196,177.919219970703,221.810333251953,89.7553329467773,28.5571918487549,57.879753112793,24.1360130310059,-18.4154319763184,0.469004660844803,1.0,22.5147228240967,322.141632080078,-3.33793354034424,11.3652772903442,0.192444369196892,1.0,0.0634488835930824,0.24137082695961,4.43606853485107,0.936551094055176,-0.155650734901428,83.0233306884766
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,-0.0460347533226013,-55.9762229919434,-17.3829040527344,0.782341420650482,0.532828807830811,295.415222167969,201.1982421875,53.9110565185547,0.0360156074166298,213.226486206055,257.174468994141,111.549949645996,31.0347881317139,75.9732513427734,30.9825401306152,-21.1368427276611,0.580548107624054,1.0,19.3635158538818,323.692901611328,-6.56385326385498,13.118483543396,0.307953417301178,1.0,0.142771437764168,0.217658549547195,5.218421459198,0.857228577136993,-0.148240566253662,82.1887283325195
+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,-0.0336812026798725,-275.821411132812,-21.9759750366211,0.647183120250702,0.775434792041779,422.267578125,505.947937011719,11.7663850784302,0.0245151463896036,192.065155029297,781.769348144531,275.516906738281,150.200164794922,330.115844726562,37.9713706970215,-179.965194702148,0.268412441015244,2.0,46.1426887512207,640.70361328125,-14.3386640548706,30.3633117675781,0.182991549372673,0.0,0.0180336032062769,0.352816879749298,0.282259494066238,0.981966376304626,-0.422734260559082,230.202423095703
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-0.0541166998445988,-113.745750427246,-21.0157299041748,0.516084551811218,0.312372893095016,200.416763305664,121.307182312012,82.4673080444336,0.0500931479036808,12.4925680160522,235.052932739258,77.8300323486328,72.9786605834961,47.1085472106934,40.4689521789551,-44.1721305847168,0.595431268215179,0.0,15.3627576828003,305.873657226562,-8.16126823425293,6.559241771698,0.35981348156929,1.0,0.212357997894287,0.483915477991104,15.521632194519,0.787642002105713,-0.292901754379272,187.924194335938
+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,-0.030228465795517,-176.62174987793,-17.8499126434326,0.73907482624054,0.84722089767456,436.423767089844,500.284027099609,43.6584167480469,0.0320576801896095,282.347442626953,676.90576171875,257.708282470703,90.9820938110352,295.417785644531,36.7799758911133,-104.295166015625,0.336263597011566,1.0,44.5386161804199,546.841674804688,-10.5403757095337,28.4233818054199,0.184024453163147,1.0,0.0739346519112587,0.26092517375946,3.61097502708435,0.926065325737,-0.299105376005173,154.07633972168
+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,-0.0520489364862442,-237.797988891602,-26.0452938079834,0.619967639446259,0.775245487689972,310.231872558594,387.932922363281,18.0620632171631,0.0405195727944374,120.063659667969,625.730895996094,155.24006652832,95.1601943969727,194.121673583984,46.3212928771973,-118.994132995605,0.237717106938362,4.0,38.1946868896484,482.338043212891,-13.0330677032471,26.9053115844727,0.280326962471008,0.0,0.03609524294734,0.380032330751419,5.06328344345093,0.963904738426208,-0.475215703248978,190.168212890625
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,-0.0227668080478907,-31.7899684906006,-6.87189674377441,0.72389554977417,0.276132851839066,218.499465942383,83.3475036621094,0.0,0.0269332677125931,135.160537719727,115.137466430664,65.951530456543,25.1548881530762,25.1574764251709,15.0013914108276,-9.59543323516846,0.250435680150986,0.0,17.2279300689697,301.838409423828,-2.07420229911804,10.9320697784424,0.140902906656265,0.0,0.0,0.27610445022583,3.27914810180664,1.0,-0.105321153998375,83.3389282226562
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,-0.0465577505528927,-43.328498840332,-13.9214363098145,0.793325901031494,0.556220769882202,237.215835571289,166.317993164062,37.8975486755371,0.0425311736762524,175.41731262207,209.646484375,70.9309387207031,18.478645324707,49.7314682006836,26.6388683319092,-12.9558429718018,0.51909738779068,2.0,14.9431371688843,261.116821289062,-4.16270923614502,12.4148626327515,0.177729547023773,1.0,0.12674155831337,0.206674098968506,3.011714220047,0.873258411884308,-0.144904404878616,61.7985229492188
+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,-0.0321228615939617,-137.094848632812,-19.8529472351074,0.878651797771454,1.60617876052856,543.03466796875,992.66943359375,55.2472801208496,0.0466702543199062,468.037658691406,1129.76428222656,335.612670898438,46.3505439758301,613.501220703125,48.6966438293457,-84.7289657592773,0.209955886006355,2.0,44.2842407226562,562.784423828125,-12.2697505950928,33.4677619934082,0.0740679726004601,1.0,0.0893923044204712,0.121348194777966,0.249239161610603,0.910607695579529,-0.221824944019318,74.9970321655273
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,-0.076351061463356,-136.549057006836,-27.869743347168,0.474105417728424,0.337246179580688,173.058456420898,123.101951599121,47.6736183166504,0.0444675087928772,-18.904125213623,259.651000976562,63.169979095459,70.0703811645508,44.9348030090332,44.1013221740723,-49.8432769775391,0.4180548787117,1.0,19.1599655151367,317.347412109375,-10.1730432510376,7.68003511428833,0.210457667708397,0.0,0.130605131387711,0.525894582271576,9.51094245910645,0.869394898414612,-0.374085426330566,191.962585449219
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-0.016811253502965,-41.4140090942383,-5.60900402069092,0.718735337257385,0.317187011241913,239.803009033203,105.828109741211,0.0,0.0316998735070229,145.960220336914,147.242126464844,80.0092620849609,31.310245513916,35.3091011047363,16.1855335235596,-13.8176097869873,0.139904662966728,0.0,20.7479305267334,333.645782470703,-1.87142050266266,10.9320697784424,0.140554934740067,0.0,0.0,0.281264692544937,2.67716145515442,1.0,-0.124125681817532,93.8427734375
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,-0.0460347533226013,-55.9762229919434,-17.3829040527344,0.782341420650482,0.532828807830811,295.415222167969,201.1982421875,53.9110565185547,0.0360156074166298,213.226486206055,257.174468994141,111.549949645996,31.0347881317139,75.9732513427734,30.9825401306152,-21.1368427276611,0.580548107624054,1.0,19.3635158538818,323.692901611328,-6.56385326385498,13.118483543396,0.307953417301178,1.0,0.142771437764168,0.217658549547195,5.218421459198,0.857228577136993,-0.148240566253662,82.1887283325195
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,,,,,,,,,,,1.0,24.6883087158203,,,17.0316905975342,,0.0,,,,,,
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,-0.0775223597884178,-73.7545928955078,-26.2516422271729,0.712303996086121,0.539251267910004,241.209747314453,182.608352661133,103.595558166504,0.0531312935054302,143.786346435547,256.362945556641,81.6816177368164,32.990795135498,61.8372421264648,44.2436599731445,-24.9757518768311,0.517098367214203,2.0,13.1831369400024,235.03759765625,-8.88967609405518,9.17886257171631,0.277611494064331,2.0,0.305922657251358,0.287696003913879,9.23042583465576,0.69407731294632,-0.217800870537758,97.4234085083008
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,-0.011367617174983,-36.6826210021973,-4.33478879928589,0.787471115589142,0.356433540582657,300.28466796875,135.918029785156,0.0,0.0229250155389309,219.241500854492,172.600646972656,114.506912231445,30.9040203094482,51.8293342590332,13.076735496521,-13.9881048202515,0.1672582924366,0.0,23.4151020050049,381.327850341797,-1.6529757976532,15.3048982620239,0.136309921741486,0.0,0.0,0.212528854608536,0.992084562778473,1.0,-0.096197061240673,81.0431747436523
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,-0.112875834107399,-239.373458862305,-48.4382972717285,0.428329527378082,0.417946130037308,183.808624267578,179.352828979492,167.874771118164,0.0615422092378139,-61.5117721557617,418.726287841797,78.8776168823242,105.274108886719,76.9654998779297,74.8478469848633,-102.722099304199,0.366105407476425,0.0,19.1911716461182,261.254241943359,-20.7862796783447,5.21282815933228,0.222823843359947,2.0,0.391198843717575,0.571670472621918,8.92699813842773,0.608801186084747,-0.55781227350235,245.320404052734
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,-0.0182940438389778,-53.9006233215332,-6.83542537689209,0.773498475551605,0.492636144161224,289.011596679688,184.069610595703,11.1035661697388,0.0336128100752831,204.381088256836,237.970230102539,107.986907958984,31.621524810791,68.7761611938477,19.3945865631104,-20.1395435333252,0.453236699104309,1.0,25.6083087921143,362.538543701172,-2.55400276184082,14.8716907501221,0.200786650180817,1.0,0.0297171175479889,0.226501539349556,2.73615598678589,0.970282912254333,-0.144257351756096,84.6305160522461
+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,-0.0414969176054001,-145.189422607422,-21.4538383483887,0.818234086036682,1.26418590545654,423.025695800781,653.58203125,83.2801361083984,0.0293834172189236,329.053009033203,798.771423339844,218.703598022461,48.5837211608887,337.900848388672,36.6450157165527,-75.0626907348633,0.204458981752396,4.0,45.1846199035645,433.718231201172,-11.0915994644165,34.1713829040527,0.169215217232704,0.0,0.161083936691284,0.181765899062157,0.766309022903442,0.838916063308716,-0.28083148598671,93.9726791381836
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,-0.114543162286282,-65.5753402709961,-32.787670135498,0.561887741088867,0.293807804584503,160.838836669922,84.1016845703125,125.40845489502,0.0615275539457798,35.4303894042969,149.677032470703,46.0396842956543,35.8978309631348,24.0738792419434,50.3997688293457,-18.7707633972168,0.5,2.0,8.81358623504639,160.838836669922,-9.3853816986084,3.50641393661499,0.268515735864639,0.0,0.438112258911133,0.438112258911133,5.51423120498657,0.561887741088867,-0.229086324572563,125.40845489502
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,-0.0388506166636944,-31.8107719421387,-13.977165222168,0.849585175514221,0.499423861503601,305.652618408203,179.676162719727,45.6231422424316,0.032937727868557,251.538345336914,211.486938476562,109.963691711426,19.4685249328613,64.6415405273438,25.8270683288574,-11.4444627761841,0.507873058319092,1.0,27.7371025085449,314.143768310547,-5.02852153778076,16.2628974914551,0.236114040017128,0.0,0.126813054084778,0.15041483938694,5.99977827072144,0.873186945915222,-0.0884205102920532,54.1142768859863
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,-0.0615637972950935,-112.31916809082,-23.3299694061279,0.426114678382874,0.220072850584984,161.478713989258,83.3979263305664,0.0,0.0273714661598206,-55.9985694885254,195.717086791992,61.1933250427246,82.414321899414,31.6041431427002,33.7025527954102,-42.564022064209,0.252347499132156,0.0,18.1111717224121,378.955993652344,-8.84103202819824,6.048828125,0.248479709029198,0.0,0.0,0.573885321617126,1.59412777423859,1.0,-0.296391040086746,217.477279663086
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,-0.0700005665421486,-174.553451538086,-27.6529960632324,0.416791051626205,0.315778076648712,164.648971557617,124.744850158691,19.7036762237549,0.035202793776989,-65.7416687011719,299.298309326172,65.0428695678711,91.0134353637695,49.2791557312012,41.5594940185547,-68.9555282592773,0.397027879953384,1.0,19.877965927124,375.3359375,-10.9240293502808,6.4820351600647,0.169525042176247,1.0,0.0498777218163013,0.583208978176117,1.08759212493896,0.95012229681015,-0.441863149404526,230.390640258789
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,-0.0591728761792183,-32.9748001098633,-14.5902156829834,0.698497831821442,0.309825927019119,172.228134155273,76.3935699462891,68.0856857299805,0.0502180568873882,97.8869476318359,109.368370056152,42.4661712646484,18.3302555084229,18.8363094329834,26.972448348999,-8.13057422637939,0.601848840713501,0.0,8.75596523284912,178.483627319336,-3.59749937057495,5.46603488922119,0.557863891124725,1.0,0.276132017374039,0.301502168178558,15.6608457565308,0.723867952823639,-0.133734405040741,74.3411865234375
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-0.0987584963440895,-157.323822021484,-33.964038848877,0.477788299322128,0.418541461229324,164.316192626953,143.940612792969,95.2346649169922,0.0542702898383141,-15.277663230896,301.264434814453,56.5099906921387,61.7641334533691,49.5026245117188,52.6281394958496,-54.1052398681641,0.4108926653862,1.0,19.4379653930664,248.675384521484,-11.6805744171143,6.84403514862061,0.248917564749718,1.0,0.276917368173599,0.522211730480194,5.30282354354858,0.723082661628723,-0.457456290721893,179.593856811523
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,-0.0147851714864373,-25.6030769348145,-7.09272289276123,0.934605181217194,0.762764096260071,448.347564697266,365.912170410156,19.7036762237549,0.0378689989447594,416.976440429688,391.515258789062,215.080688476562,15.0493154525757,175.534896850586,25.2591896057129,-12.2822742462158,0.404318630695343,1.0,34.0362396240234,460.015014648438,-3.40251159667969,24.4837608337402,0.144845172762871,1.0,0.0410733968019485,0.0653948411345482,4.23284339904785,0.958926618099213,-0.0533710233867168,31.3711261749268
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,-0.0503034666180611,-78.95068359375,-19.3747100830078,0.747465431690216,0.606720745563507,287.891204833984,233.682464599609,46.8856620788574,0.0388241074979305,190.625839233398,312.633148193359,110.883178710938,37.4623870849609,90.0043334960938,34.328067779541,-30.4083728790283,0.46796640753746,1.0,24.2171020507812,338.270904541016,-7.46229600906372,15.3048982620239,0.260540932416916,1.0,0.12173143774271,0.252534598112106,3.24496245384216,0.878268539905548,-0.204983353614807,97.2653503417969
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,-0.0133266551420093,-46.9967346191406,-7.87156915664673,0.918419420719147,0.895739793777466,542.476867675781,529.080810546875,19.3796997070312,0.0341048277914524,494.290191650391,576.077575683594,320.421295166016,28.4621047973633,312.508758544922,28.0160465240479,-27.759256362915,0.338333487510681,1.0,43.3169975280762,571.283813476562,-4.64944887161255,31.0430030822754,0.121206320822239,1.0,0.0328100509941578,0.0815805643796921,2.79126667976379,0.967189967632294,-0.0795660018920898,48.1866645812988
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,-0.0398243181407452,-210.967330932617,-21.5166187286377,0.576540291309357,0.531627118587494,311.498077392578,287.231994628906,14.2963895797729,0.0378894060850143,82.7076950073242,498.199340820312,168.298812866211,123.612800598145,155.188125610352,41.9878273010254,-113.983215332031,0.336067259311676,0.0,30.6271362304688,525.992065429688,-11.6251802444458,13.0108633041382,0.137271896004677,0.0,0.026460662484169,0.423459678888321,1.75702559947968,0.973539352416992,-0.390471667051315,228.790374755859
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-0.056619331240654,-60.6320953369141,-16.8574638366699,0.695090889930725,0.464243978261948,206.951766967773,138.220932006836,39.4450454711914,0.0345576591789722,116.170150756836,198.85302734375,61.6164474487305,27.028715133667,41.1529846191406,27.1464328765869,-18.0521984100342,0.565056145191193,1.0,18.0299301147461,258.288330078125,-5.01902961730957,10.9320697784424,0.317084610462189,1.0,0.132484450936317,0.304909080266953,3.48623704910278,0.867515563964844,-0.203645601868629,90.7816162109375
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,-0.0431097000837326,-44.7707595825195,-15.4138193130493,0.748458564281464,0.372578144073486,267.610412597656,133.214859008789,38.5826835632324,0.0315490365028381,177.672088623047,177.985610961914,95.6837692260742,32.1573371887207,47.6308059692383,26.6941375732422,-16.0077285766602,0.662882149219513,1.0,15.4747228622437,318.966064453125,-5.51119184494019,11.3652772903442,0.237474218010902,1.0,0.107908882200718,0.251541465520859,5.45829916000366,0.89209109544754,-0.12521581351757,89.9383316040039
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-0.0499329790472984,-94.4482269287109,-19.0446834564209,0.375036418437958,0.148602545261383,143.040740966797,56.6777420043945,0.0,0.0243381503969431,-95.3234481811523,151.125961303711,54.5564422607422,90.9132766723633,21.6171703338623,28.3273735046387,-36.0230178833008,0.248176291584969,0.0,19.3271713256836,381.404937744141,-7.26373624801636,6.95282793045044,0.183937773108482,0.0,0.0,0.624963581562042,0.827197074890137,1.0,-0.247632414102554,238.364181518555
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,-0.0498946718871593,-48.7737884521484,-16.2579288482666,0.146924450993538,0.0257799457758665,47.8745994567871,8.40026664733887,0.0,0.0116308387368917,-230.095809936523,57.1740570068359,15.5996990203857,90.5752716064453,2.73718500137329,20.0477809906006,-15.8926954269409,0.333333343267441,0.0,18.4767932891846,325.845001220703,-5.29756498336792,11.8632068634033,0.640204966068268,0.0,0.0,0.853075563907623,9.98625659942627,1.0,-0.149684011936188,277.970397949219
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,-0.141493678092957,-191.779220581055,-43.2398338317871,0.299800604581833,0.268698573112488,91.6177139282227,82.1130752563477,99.4196090698242,0.0524791479110718,-122.360076904297,273.892303466797,27.9979591369629,65.3906478881836,25.0933856964111,59.2772254943848,-58.6068687438965,0.385570347309113,2.0,11.7823791503906,206.175888061523,-13.2138986587524,4.11962080001831,0.247555032372475,2.0,0.32533073425293,0.70019942522049,0.0,0.67466926574707,-0.627559065818787,213.977783203125
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,-0.0344473607838154,-31.3021926879883,-10.55579662323,0.86530876159668,0.656253099441528,265.158874511719,201.097381591797,29.4176616668701,0.0380129106342793,223.885055541992,232.39958190918,81.2533340454102,12.6476411819458,61.6228065490723,22.2041931152344,-9.59201431274414,0.490729004144669,2.0,21.1303081512451,277.015014648438,-3.2346408367157,16.787691116333,0.161214843392372,1.0,0.0960004106163979,0.134691268205643,3.09563732147217,0.90399956703186,-0.102150313556194,41.2738037109375
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,-0.0200456939637661,-46.1693801879883,-7.61155366897583,0.817684054374695,0.545334160327911,310.482940673828,207.068908691406,14.254976272583,0.0267850607633591,241.255722045898,253.238296508789,117.893531799316,26.2862796783447,78.6261749267578,17.7821140289307,-17.5309829711914,0.487777382135391,1.0,27.8490676879883,365.455200195312,-2.89018440246582,20.110933303833,0.178148671984673,1.0,0.0375417284667492,0.182315945625305,3.42079973220825,0.9624582529068,-0.121591106057167,69.2272186279297
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,-0.0881448984146118,-144.90657043457,-31.7841091156006,0.633982241153717,0.696065485477448,228.607223510742,250.993774414062,115.568069458008,0.0538251809775829,96.625114440918,395.900360107422,82.4333190917969,47.5913352966309,90.5056762695312,51.1928939819336,-52.2517623901367,0.326055943965912,1.0,21.8203449249268,245.021255493164,-11.4610109329224,11.6196556091309,0.198689684271812,1.0,0.320497751235962,0.366017788648605,4.31190967559814,0.679502248764038,-0.401860386133194,131.98210144043
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,-0.066756933927536,-153.929626464844,-25.4488677978516,0.540606677532196,0.475167632102966,206.08837890625,181.141906738281,72.7040100097656,0.0443642064929008,30.9599056243896,335.071533203125,78.5643615722656,66.7619247436523,69.0543518066406,42.3612518310547,-58.6805686950684,0.398723244667053,2.0,23.4963436126709,308.512847900391,-9.70153713226318,10.4856557846069,0.248984649777412,1.0,0.190715625882149,0.459393322467804,6.9126033782959,0.809284389019012,-0.403784930706024,175.128479003906
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,-0.0103250620886683,-30.0137348175049,-3.45711231231689,0.794492125511169,0.346545517444611,266.017639160156,116.032890319824,0.0,0.0280231144279242,197.207977294922,146.046630859375,89.0699615478516,23.0393486022949,38.8509788513184,12.840015411377,-10.0494174957275,0.134284555912018,0.0,23.841516494751,334.827270507812,-1.15753555297852,13.118483543396,0.142807096242905,0.0,0.0,0.205507889389992,2.11349511146545,1.0,-0.0896394550800323,68.8096466064453
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,-0.0419591292738914,-92.8715438842773,-17.9035949707031,0.731140851974487,0.591895580291748,311.971405029297,252.556671142578,54.6529388427734,0.0315115004777908,197.251541137695,345.42822265625,133.115478515625,48.9499626159668,107.763725280762,31.3492774963379,-39.6274757385254,0.385390371084213,2.0,21.92551612854,372.038330078125,-7.63930749893188,15.9924840927124,0.352478742599487,0.0,0.128085434436798,0.268859177827835,2.77124524116516,0.871914565563202,-0.217655137181282,114.719863891602
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,-0.0341335348784924,-69.5787506103516,-15.5827646255493,0.817832827568054,0.684239029884338,373.359985351562,312.371276855469,56.0863227844238,0.0282840486615896,290.196380615234,381.950012207031,170.447647094727,37.9661521911621,142.604858398438,28.4951019287109,-31.7643432617188,0.377485722303391,2.0,26.3526878356934,400.437286376953,-7.11390018463135,20.3653125762939,0.308752775192261,0.0,0.122855253517628,0.182167172431946,2.27210688591003,0.877144753932953,-0.152409970760345,83.1636123657227
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,-0.0696488320827484,-147.831756591797,-25.2250633239746,0.345142692327499,0.215130165219307,125.002044677734,77.9147567749023,0.0,0.0240077991038561,-112.170883178711,225.746520996094,45.2726097106934,85.8980941772461,28.2187747955322,33.9200859069824,-53.5409622192383,0.203294321894646,0.0,18.6351718902588,362.174957275391,-9.13588619232178,6.88482809066772,0.203030183911324,0.0,0.0,0.654857337474823,1.30254518985748,1.0,-0.408177733421326,237.172927856445
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,-0.0712795034050941,-49.7528686523438,-22.9768753051758,0.499794661998749,0.154218032956123,161.108306884766,49.7120208740234,0.0,0.0196677129715681,-0.132372319698334,99.4648895263672,51.9330940246582,51.9757652282715,16.0246200561523,29.3167419433594,-16.0377864837646,0.464115828275681,0.0,15.3807582855225,322.348968505859,-7.40657234191895,9.13924217224121,0.147976875305176,0.0,0.0,0.500205338001251,3.64346265792847,1.0,-0.154344737529755,161.240676879883
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,-0.0678826496005058,-68.7058563232422,-21.8034782409668,0.657967269420624,0.411493867635727,211.334930419922,132.169235229492,74.2903289794922,0.0359576568007469,101.476181030273,200.875091552734,67.8794479370117,35.2859382629395,42.4519233703613,33.3528518676758,-22.0678863525391,0.470096230506897,2.0,18.8895511627197,246.903366088867,-7.00313997268677,9.9304485321045,0.255195647478104,0.0,0.231294482946396,0.342032730579376,1.4446005821228,0.768705487251282,-0.213907852768898,109.858757019043
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-0.0396928153932095,-19.1880855560303,-10.8777275085449,0.833642482757568,0.35086727142334,228.457855224609,96.1543884277344,28.4503860473633,0.0432119369506836,182.867965698242,115.342475891113,62.6083641052246,12.4938106536865,26.3508949279785,22.7198619842529,-5.25845193862915,0.838823616504669,1.0,11.8427581787109,245.597381591797,-2.98101687431335,8.47524166107178,0.210752800107002,0.0,0.10381542891264,0.16635750234127,6.10759115219116,0.89618456363678,-0.0700173079967499,45.589900970459
+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,-0.0517747476696968,-304.774780273438,-33.0918273925781,0.707903742790222,1.15564525127411,452.456665039062,738.630554199219,109.95858001709,0.0273396037518978,265.763366699219,1043.40539550781,289.187652587891,119.325004577637,472.095703125,50.5659332275391,-194.796783447266,0.19098873436451,4.0,46.0374450683594,529.191345214844,-21.1506385803223,29.7985534667969,0.179609343409538,0.0,0.172038793563843,0.292096227407455,0.666519701480865,0.827961206436157,-0.476843923330307,186.693298339844
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,-0.0847980305552483,-171.717468261719,-33.200496673584,0.566684663295746,0.573578715324402,221.870864868164,224.570053100586,125.436714172363,0.0414983294904232,52.2173347473145,396.287536621094,86.8678512573242,66.4234924316406,87.9246520996094,49.4481048583984,-67.231575012207,0.311341047286987,3.0,23.2115516662598,266.087677001953,-12.9988040924072,11.1864490509033,0.289427250623703,0.0,0.320380359888077,0.433315336704254,2.38474941253662,0.679619669914246,-0.438586890697479,169.653518676758
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,-0.0740387439727783,-297.236602783203,-37.4417114257812,0.674738526344299,1.2192941904068,341.218200683594,616.602355957031,143.761459350586,0.0254882071167231,176.732070922852,913.838928222656,172.555511474609,83.1813430786133,311.818481445312,50.3312072753906,-150.313827514648,0.167289659380913,7.0,31.7538948059082,361.94287109375,-18.9344348907471,27.0001049041748,0.197788462042809,0.0,0.284279674291611,0.325261473655701,0.149284332990646,0.715720295906067,-0.587767541408539,164.486129760742
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,-0.101632259786129,-228.624496459961,-34.4895706176758,0.378896862268448,0.410982996225357,128.581130981445,139.469757080078,67.1413650512695,0.0325767435133457,-82.1942749023438,368.094268798828,43.6348495483398,71.5280151367188,47.3299751281738,45.5447006225586,-77.5852203369141,0.278384417295456,1.0,18.9819641113281,272.215179443359,-11.7042617797852,9.6180353164673,0.385559141635895,1.0,0.197849035263062,0.62110310792923,0.0,0.802150964736938,-0.673699975013733,210.775405883789
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,-0.097363442182541,-245.019088745117,-41.4858741760254,0.411447912454605,0.401999533176422,175.315032958984,171.289154052734,92.701187133789,0.0463709644973278,-75.4628372192383,416.308258056641,74.7005004882812,106.854675292969,72.9850997924805,61.244213104248,-104.400901794434,0.352715224027634,2.0,21.9159641265869,333.391723632812,-17.6768360137939,6.30603504180908,0.224617183208466,2.0,0.217560961842537,0.588552117347717,4.31308507919312,0.782439053058624,-0.575036764144897,250.777877807617
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,-0.0329295843839645,-14.2305421829224,-7.91795825958252,0.866937041282654,0.385589092969894,208.4560546875,92.7153625488281,22.5605621337891,0.0408202409744263,176.460906982422,106.945907592773,50.1235122680664,7.69327449798584,22.2935218811035,17.7332344055176,-3.42175126075745,0.741925239562988,1.0,12.3811368942261,217.890655517578,-1.9038827419281,9.17886257171631,0.265783756971359,1.0,0.0938259437680244,0.133062988519669,4.79194021224976,0.906174063682556,-0.0591826587915421,31.9951572418213
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,-0.0710341036319733,-93.7526016235352,-22.3497867584229,0.536910772323608,0.345473110675812,168.930694580078,108.697792053223,56.6613159179688,0.0371548309922218,23.2268009185791,202.450393676758,53.1514434814453,45.8434906005859,34.2000885009766,34.039981842041,-29.4978122711182,0.560090601444244,0.0,19.9695510864258,257.973297119141,-7.03201627731323,8.07244873046875,0.338468432426453,1.0,0.180086091160774,0.463089257478714,7.29293727874756,0.819913923740387,-0.297972947359085,145.703903198242
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,-0.0819772556424141,-181.557632446289,-29.1227149963379,0.486079186201096,0.483377933502197,172.681365966797,171.721740722656,69.9319763183594,0.0511014051735401,-9.8908462524414,353.279357910156,61.3456764221191,64.8594360351562,61.0047645568848,47.2766723632812,-64.4990005493164,0.360040187835693,1.0,19.1667575836182,285.321624755859,-10.3459491729736,7.15524196624756,0.219104617834091,2.0,0.19685086607933,0.513920843601227,4.75494909286499,0.803149163722992,-0.511064887046814,182.572219848633
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,-0.0753582045435905,-35.8758125305176,-18.1234874725342,0.79353278875351,0.573329627513885,190.842956542969,137.884552001953,77.019889831543,0.073930598795414,141.188034057617,173.760360717773,45.8973236083984,11.9419021606445,33.1609382629395,35.903636932373,-8.62805652618408,0.545916140079498,2.0,10.0895509719849,163.477981567383,-4.3586597442627,6.9924488067627,0.290357887744904,2.0,0.320251852273941,0.206467181444168,7.94563579559326,0.679748117923737,-0.149173095822334,49.6549186706543
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,-0.0351898819208145,-90.6297454833984,-14.2878608703613,0.740122437477112,0.635705828666687,300.505889892578,258.110473632812,44.5318565368652,0.0395402759313583,194.989944458008,348.740203857422,122.01197052002,42.8417854309082,104.798492431641,30.342077255249,-36.7976570129395,0.453823357820511,1.0,30.8306884765625,361.490020751953,-5.80118417739868,17.4913120269775,0.24506214261055,1.0,0.109678462147713,0.259877532720566,4.79240846633911,0.890321552753448,-0.223213955760002,105.515960693359
+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,-0.0583412125706673,-229.311462402344,-34.2371482849121,0.729089915752411,1.05162179470062,427.861511230469,617.13720703125,129.19987487793,0.0287515874952078,268.879760742188,846.448669433594,251.087661743164,93.2973709106445,362.162811279297,51.1098251342773,-134.569885253906,0.216476455330849,4.0,37.6638603210449,457.643402099609,-20.0918407440186,27.6121406555176,0.198368266224861,0.0,0.22016079723835,0.270910084247589,1.3786895275116,0.779839217662811,-0.390754163265228,158.981750488281
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.0324255898594856,-161.720504760742,-18.3410968780518,0.811415493488312,1.23016965389252,458.966247558594,695.828857421875,64.6875915527344,0.0266701802611351,352.295959472656,857.549377441406,259.608062744141,60.336597442627,393.586212158203,33.4267234802246,-91.4750213623047,0.186916083097458,4.0,45.9614105224609,500.948913574219,-10.3743944168091,43.7025871276855,0.299379050731659,0.0,0.114362478256226,0.188584476709366,0.395814925432205,0.885637521743774,-0.285908907651901,106.670265197754
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,-0.0189212709665298,-66.2875747680664,-7.71777534484863,0.779838502407074,0.575643599033356,318.087432861328,234.798599243164,10.7080526351929,0.0342044681310654,228.286026000977,301.086181640625,129.744323730469,36.6289939880371,95.771728515625,21.6693954467773,-27.0379638671875,0.467953950166702,0.0,27.7371025085449,397.180786132812,-3.14799451828003,17.2208976745605,0.102309085428715,0.0,0.0262523796409369,0.220161482691765,0.669236421585083,0.973747611045837,-0.162513837218285,89.8014144897461
+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,-0.0587642826139927,-259.424255371094,-28.2905807495117,0.526347577571869,0.598818182945251,253.396743774414,288.285888671875,53.5447654724121,0.0320874750614166,25.3687362670898,547.710144042969,121.99146270752,109.7783203125,138.787963867188,43.7382850646973,-124.893249511719,0.294774770736694,3.0,29.869930267334,427.879974365234,-13.6197853088379,15.0720701217651,0.19381158053875,1.0,0.111221462488174,0.473652452230453,2.35812997817993,0.888778507709503,-0.538867712020874,228.02799987793
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,-0.0308336913585663,-155.0361328125,-18.5349617004395,0.483251094818115,0.241190418601036,290.495239257812,144.986053466797,21.1468448638916,0.0182393509894609,-20.1364307403564,300.022186279297,174.624526977539,186.729064941406,87.1550216674805,29.4991283416748,-93.1963958740234,0.522183895111084,1.0,22.5147228240967,579.980102539062,-11.1418647766113,13.3452768325806,0.167834520339966,0.0,0.0351786687970161,0.516748905181885,3.5272011756897,0.964821338653564,-0.257909148931503,310.631683349609
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,-0.0680512860417366,-53.1701812744141,-22.0762023925781,0.602032065391541,0.247942894697189,195.302444458008,80.4340057373047,0.0,0.0242687594145536,66.1995086669922,133.604187011719,63.3571624755859,41.8816833496094,26.093225479126,29.9491176605225,-17.2486934661865,0.421117931604385,0.0,16.7343444824219,324.405364990234,-7.1616382598877,9.58565616607666,0.121619291603565,0.0,0.0,0.397967934608459,2.89763379096985,1.0,-0.163900434970856,129.102935791016
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,-0.0419090203940868,-160.31787109375,-28.5129585266113,0.576510608196259,0.320783406496048,392.231140136719,218.246200561523,56.1888008117676,0.0202871579676867,104.108543395996,378.564056396484,266.855926513672,196.025299072266,148.484619140625,42.3154029846191,-109.072860717773,0.662963390350342,1.0,25.550687789917,624.164978027344,-19.3988990783691,19.4073123931885,0.115164667367935,0.0,0.0825876221060753,0.423489391803741,9.18119525909424,0.917412400245667,-0.235638990998268,288.122619628906
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,-0.0584557764232159,-70.0841674804688,-20.8820247650146,0.719591915607452,0.503466367721558,257.058197021484,179.852157592773,62.5569648742676,0.0557465329766273,156.888656616211,249.936325073242,91.8283233642578,35.7833442687988,64.2481842041016,40.7962341308594,-25.0360088348389,0.471571564674377,2.0,14.1479301452637,294.670776367188,-7.45963907241821,9.61207008361816,0.16896003484726,2.0,0.175117865204811,0.280408084392548,5.90563249588013,0.82488214969635,-0.196189031004906,100.169548034668
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,-0.0946174263954163,-212.872039794922,-34.4533462524414,0.364600151777267,0.335450202226639,132.76301574707,122.148559570312,56.9333992004395,0.0360288619995117,-98.6071701049805,335.020599365234,48.3434257507324,84.2495727539062,44.4783477783203,47.5726509094238,-77.5137786865234,0.38908514380455,0.0,19.4371719360352,307.199798583984,-12.5456075668335,6.88482809066772,0.236822351813316,1.0,0.15635322034359,0.635399878025055,5.70002698898315,0.843646764755249,-0.584599375724792,231.370193481445
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,-0.0876020565629005,-154.083847045898,-33.8895950317383,0.649890720844269,0.739335775375366,251.415710449219,286.018280029297,113.899238586426,0.049761850386858,115.972961425781,440.102111816406,97.2622909545898,52.3971672058105,110.648582458496,53.1403884887695,-59.6086387634277,0.314166814088821,1.0,21.8203449249268,272.959197998047,-13.1104764938354,11.6196556091309,0.191778019070625,1.0,0.294420957565308,0.350109308958054,2.91885542869568,0.705579042434692,-0.398295164108276,135.442733764648
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,-0.035398293286562,-78.426643371582,-17.6687259674072,0.802483439445496,0.638371169567108,400.552093505859,318.636962890625,57.5795021057129,0.0244613513350487,301.963531494141,397.063629150391,199.931823730469,49.2095489501953,159.044662475586,29.8783798217773,-39.145923614502,0.330121904611588,1.0,37.5562400817871,441.561126708984,-8.81917858123779,25.8037605285645,0.144771233201027,0.0,0.115357272326946,0.197516575455666,1.9850469827652,0.884642720222473,-0.15712334215641,98.5885467529297
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-0.0474803559482098,-83.5722122192383,-15.6134567260742,0.489224642515182,0.243419393897057,160.876800537109,80.0461196899414,0.0,0.0313904695212841,-7.08674573898315,163.61833190918,52.9027862548828,55.2331924438477,26.322395324707,25.9359092712402,-27.4819164276123,0.254671931266785,0.0,16.5979652404785,328.840362548828,-5.13433456420898,6.72203493118286,0.254047274589539,0.0,0.0,0.51077538728714,1.57392060756683,1.0,-0.254142194986343,167.96354675293
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,-0.00179086544085294,-5.41095733642578,-0.576198637485504,0.961977362632751,0.425488024950027,309.509582519531,136.897842407227,0.0,0.0266786739230156,297.276062011719,142.308792114258,99.5825729370117,3.9360523223877,44.0459365844727,9.15987777709961,-1.7409383058548,0.106487363576889,0.0,28.2686882019043,321.743103027344,-0.185387924313545,17.4913120269775,0.0676003396511078,0.0,0.0,0.0380226485431194,1.46704435348511,1.0,-0.0168176330626011,12.2335252761841
+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,,,23.3225193023682,,1.0,,,,,,
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,-0.0436024777591228,-123.646446228027,-20.3926200866699,0.600799679756165,0.397885978221893,280.990417480469,186.088897705078,53.9274024963379,0.0365374200046062,94.2868194580078,309.7353515625,131.417541503906,87.3201675415039,87.0326690673828,37.4809532165527,-57.8287048339844,0.398590117692947,1.0,26.4611377716064,413.766632080078,-9.53750610351562,11.158863067627,0.126062422990799,0.0,0.115304872393608,0.399200320243835,4.55404376983643,0.884695112705231,-0.264374643564224,186.70361328125
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,-0.0217888727784157,-22.0307388305664,-8.02403259277344,0.90893965959549,0.597140967845917,334.728698730469,219.904846191406,22.590015411377,0.0354316420853138,301.194580078125,241.935577392578,123.26815032959,12.3493804931641,80.9827880859375,21.0721893310547,-8.11310291290283,0.502277791500092,1.0,24.7554817199707,345.6728515625,-2.95495319366455,17.9245185852051,0.179938569664955,1.0,0.0613420940935612,0.0910603553056717,3.14468169212341,0.938657879829407,-0.0598234087228775,33.5341453552246
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,-0.0763573944568634,-58.1837768554688,-24.0019836425781,0.477824091911316,0.169378027319908,150.197967529297,53.2418479919434,0.0,0.0289225392043591,-13.9414396286011,111.425628662109,47.2128372192383,51.5951538085938,16.7359027862549,33.0934181213379,-18.2893371582031,0.476484477519989,0.0,12.3071718215942,314.33740234375,-7.54472064971924,5.21282815933228,0.231378927826881,0.0,0.0,0.522175908088684,5.10833883285522,1.0,-0.185099765658379,164.139419555664
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,-0.0718463659286499,-139.783401489258,-29.1922512054443,0.68195629119873,0.73767077922821,277.089019775391,299.726654052734,124.02074432373,0.0500387437641621,147.863128662109,439.510070800781,112.585411071777,52.5064163208008,121.783416748047,49.523738861084,-56.796085357666,0.332659155130386,1.0,24.9139308929443,282.294189453125,-11.8612480163574,13.8060703277588,0.201584324240685,1.0,0.305233031511307,0.31804370880127,7.25553846359253,0.694766938686371,-0.344027251005173,129.22590637207
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,-0.0934026762843132,-210.881561279297,-35.2649383544922,0.512056350708008,0.586142182350159,193.331024169922,221.302719116211,102.88402557373,0.0452016964554787,9.10396766662598,432.184265136719,72.9936904907227,69.5564193725586,83.5546264648438,52.3312034606934,-79.6200408935547,0.311620384454727,1.0,24.2035503387451,274.674072265625,-13.3145618438721,11.8164491653442,0.190625265240669,1.0,0.272498548030853,0.48794361948967,3.4073531627655,0.727501451969147,-0.55854070186615,184.227066040039
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,-0.0565229058265686,-264.445678710938,-27.092903137207,0.5864497423172,0.782362282276154,281.100646972656,375.006652832031,106.267768859863,0.0491005778312683,82.8752212524414,639.452331542969,134.738861083984,95.0146102905273,179.750457763672,50.6280899047852,-126.755706787109,0.269535571336746,1.0,31.953929901123,373.058288574219,-12.9863348007202,13.8060703277588,0.225494459271431,1.0,0.221702456474304,0.4135502576828,0.085097961127758,0.778297543525696,-0.551703095436096,198.22541809082
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-0.0376174636185169,-82.3257369995117,-14.997802734375,0.637732803821564,0.363502353429794,254.259307861328,144.925674438477,32.0671997070312,0.035451665520668,109.826072692871,227.251419067383,101.371284484863,57.5844535827637,57.7807884216309,29.132116317749,-32.8226585388184,0.604933142662048,0.0,20.216344833374,366.625335693359,-5.97951173782349,10.6616563796997,0.138233885169029,0.0,0.0804309025406837,0.362267196178436,0.965093851089478,0.919569075107574,-0.206489279866219,144.433227539062
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-0.0298952553421259,-59.2509765625,-10.1172389984131,0.706275582313538,0.420988202095032,239.019836425781,142.472045898438,20.9701309204102,0.0455760955810547,139.616760253906,201.723022460938,80.8897857666016,33.6402740478516,48.2158012390137,25.5412330627441,-20.051887512207,0.507396936416626,1.0,19.4211368560791,317.452758789062,-3.42390537261963,9.17886257171631,0.208197668194771,1.0,0.0619642809033394,0.293724417686462,6.50333166122437,0.93803572654724,-0.175079688429832,99.4030685424805
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,-0.101130641996861,-213.341033935547,-37.9298973083496,0.585045218467712,0.801981031894684,219.426116943359,300.789733886719,158.207366943359,0.0530931130051613,63.7938270568848,514.130737304688,82.297607421875,58.3711929321289,112.81371307373,57.8429145812988,-80.0153427124023,0.262844502925873,2.0,22.6223430633545,216.851013183594,-14.225926399231,11.6196556091309,0.215590640902519,2.0,0.421820640563965,0.41495481133461,0.0406802073121071,0.578179359436035,-0.568820834159851,155.632278442383
+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,-0.0440908186137676,-141.641510009766,-21.2608013153076,0.762633681297302,0.943747878074646,367.745574951172,455.079681396484,104.905120849609,0.0460209622979164,253.286422729492,596.72119140625,177.328659057617,55.1927490234375,219.44157409668,43.4523277282715,-68.3002090454102,0.262967467308044,2.0,35.159481048584,377.299621582031,-10.2520589828491,21.8205184936523,0.228908434510231,1.0,0.217553064227104,0.237366303801537,2.49800491333008,0.782446920871735,-0.293737292289734,114.459159851074
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,-0.0625886544585228,-99.7016220092773,-21.8080902099609,0.636261999607086,0.500527024269104,221.696075439453,174.401229858398,64.7538299560547,0.0408392809331417,94.9569549560547,274.102844238281,77.246711730957,44.1603698730469,60.7675285339355,36.0379333496094,-34.7395553588867,0.384555906057358,2.0,21.9831371307373,283.681365966797,-7.59870576858521,10.1368627548218,0.202815592288971,1.0,0.18584181368351,0.363738000392914,1.10344195365906,0.814158201217651,-0.286141097545624,126.739120483398
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-0.0475484505295753,-129.753280639648,-19.4184913635254,0.710413813591003,0.779422223567963,290.128570556641,318.311187744141,67.6014175415039,0.0479024350643158,171.863372802734,448.064453125,118.486701965332,48.298770904541,129.996292114258,38.9815483093262,-52.9904327392578,0.284440249204636,3.0,25.8787231445312,340.792358398438,-7.93039083480835,14.2392768859863,0.267242729663849,1.0,0.165529996156693,0.289586186408997,2.00025272369385,0.834469974040985,-0.317716121673584,118.265197753906
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,-0.0803865492343903,-200.732147216797,-35.7312278747559,0.408545464277267,0.311940222978592,181.595443725586,138.655136108398,47.1609992980957,0.0397227145731449,-81.3017349243164,339.387268066406,80.7178344726562,116.855857849121,61.6311836242676,53.3876800537109,-89.2239608764648,0.389370679855347,1.0,20.6731719970703,397.331634521484,-15.882266998291,7.00682783126831,0.198769107460976,0.0,0.106100745499134,0.591454565525055,8.82018947601318,0.893899261951447,-0.45159837603569,262.897186279297
+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,,,7.38203477859497,,0.0,,,,,,
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,-0.025910833850503,-28.9441204071045,-8.83710384368896,0.824149012565613,0.397734045982361,281.082855224609,135.650497436523,19.9098434448242,0.0346444584429264,221.107421875,164.594604492188,95.8656311035156,20.455114364624,46.264720916748,20.6528835296631,-9.87163162231445,0.679154396057129,1.0,15.4747228622437,321.1484375,-3.01396751403809,11.3652772903442,0.245661273598671,1.0,0.0583766624331474,0.175850957632065,4.94542264938354,0.941623330116272,-0.0848656222224236,59.9754257202148
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,-0.0731555670499802,-139.456832885742,-27.6949710845947,0.510305881500244,0.383876889944077,193.189758300781,145.326721191406,47.1609992980957,0.0436462759971619,7.80312728881836,284.783569335938,73.137077331543,70.1829986572266,55.0172653198242,44.2184181213379,-52.7950630187988,0.39520263671875,1.0,19.1599655151367,331.415374755859,-10.4846611022949,7.68003511428833,0.202089697122574,0.0,0.124574594199657,0.489694118499756,7.14352416992188,0.875425398349762,-0.368371725082397,185.386627197266
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,-0.0553936026990414,-85.2359008789062,-18.5719184875488,0.456666231155396,0.213676929473877,153.107345581055,71.6398696899414,0.0,0.0215224362909794,-29.0571804046631,156.875762939453,51.3325881958008,61.0746459960938,24.0188331604004,25.787784576416,-28.5771999359131,0.273102194070816,0.0,20.680757522583,335.271881103516,-6.22664165496826,7.39924192428589,0.208355635404587,0.0,0.0,0.543333768844604,1.16634571552277,1.0,-0.254229187965393,182.164535522461
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,-0.0869406834244728,-193.837417602539,-36.6571426391602,0.394232004880905,0.299190372228622,166.221603393555,126.148818969727,44.9396476745605,0.0234272573143244,-89.1907501220703,319.986236572266,70.0846710205078,107.690521240234,53.1886253356934,46.5348701477051,-81.7284317016602,0.38729339838028,1.0,24.7559642791748,376.694305419922,-15.4558963775635,7.68403482437134,0.212869361042976,0.0,0.106584511697292,0.605767965316772,0.321333825588226,0.89341551065445,-0.459729135036469,255.412353515625
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,-0.0304466057568789,-43.9272689819336,-14.4645748138428,0.865200161933899,0.593464434146881,411.039337158203,281.943115234375,46.3351135253906,0.0298700202256441,346.998626708984,325.870391845703,195.276580810547,30.4244594573975,133.945556640625,28.6552257537842,-20.868968963623,0.436604499816895,1.0,31.7378597259521,428.744934082031,-6.87183046340942,22.8221397399902,0.188902601599693,0.0,0.0975311696529388,0.13479982316494,5.47141408920288,0.902468800544739,-0.092462882399559,64.0407028198242
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,-0.100648015737534,-210.003067016602,-37.7820777893066,0.526666641235352,0.622463226318359,197.704452514648,233.665344238281,136.494247436523,0.062870018184185,20.0206832885742,443.668426513672,74.2159194946289,66.7003936767578,87.715217590332,61.3827438354492,-78.8326721191406,0.304292470216751,2.0,19.6915512084961,238.893966674805,-14.1829471588135,7.65244913101196,0.185684844851494,3.0,0.363608241081238,0.473333358764648,3.73803353309631,0.636391758918762,-0.559428989887238,177.68376159668
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,-0.090195782482624,-100.493698120117,-27.5654792785645,0.431522965431213,0.249603405594826,131.881317138672,76.2833633422852,61.2741394042969,0.0508192554116249,-41.8556594848633,176.777069091797,40.3053398132324,53.0971946716309,23.313591003418,43.0967712402344,-30.7127113342285,0.662332355976105,1.0,8.74917221069336,244.344146728516,-8.42451477050781,4.37282800674438,0.364921301603317,1.0,0.200492382049561,0.568477034568787,8.98503398895264,0.799507617950439,-0.32882097363472,173.736968994141
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,-0.0650497749447823,-174.774993896484,-25.4769134521484,0.618718028068542,0.72414368391037,242.322525024414,283.612762451172,76.8932037353516,0.0356727764010429,92.992446899414,458.387756347656,94.90625,58.4855194091797,111.077682495117,39.4482498168945,-68.4510803222656,0.307228475809097,2.0,24.9139308929443,314.759399414062,-9.97809982299805,13.8060703277588,0.252720803022385,1.0,0.196330115199089,0.381281971931458,1.90745484828949,0.80366986989975,-0.446250051259995,149.330078125
+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,-0.0249325335025787,-116.447113037109,-14.5210227966309,0.847951412200928,1.11503005027771,493.857604980469,649.407592773438,59.2656478881836,0.0387391373515129,405.302612304688,765.854675292969,287.62890625,51.575553894043,378.223175048828,37.0831871032715,-67.8202667236328,0.293146342039108,1.0,58.6729621887207,523.14697265625,-8.45722675323486,37.1690368652344,0.160423412919044,1.0,0.101758860051632,0.152048572897911,5.43690633773804,0.89824116230011,-0.199939206242561,88.5550079345703
+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,,,17.9448986053467,,0.0,,,,,,
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,-0.0366619452834129,-37.638858795166,-12.580810546875,0.883445858955383,0.831372082233429,303.160797119141,285.291320800781,39.9964027404785,0.0535570830106735,263.164398193359,322.93017578125,104.03182220459,13.7250537872314,97.8997802734375,30.9593105316162,-12.9160451889038,0.349363148212433,3.0,23.8618946075439,303.160797119141,-4.31719589233398,18.3781051635742,0.129669025540352,2.0,0.116554163396358,0.116554163396358,2.40384030342102,0.883445858955383,-0.109684005379677,39.9964027404785
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,-0.111248344182968,-237.869873046875,-39.4934692382812,0.0131994727998972,0.00896261911839247,4.6858491897583,3.18175435066223,0.0,0.0024835467338562,-345.631042480469,241.051620483398,1.66348934173584,124.363464355469,1.12953150272369,40.3751335144043,-84.4444580078125,0.183313235640526,0.0,20.1200008392334,355.002746582031,-14.0202903747559,2.51999998092651,0.289203733205795,0.0,0.0,0.98680055141449,0.545704007148743,1.0,-0.670050799846649,350.31689453125
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,-0.0378986857831478,-176.038497924805,-18.0798721313477,0.635407507419586,0.643103897571564,303.126251220703,306.7978515625,42.7594337463379,0.0362978093326092,129.19450378418,482.836364746094,144.608810424805,82.9755401611328,146.360382080078,35.3960342407227,-83.9805755615234,0.3036068379879,2.0,28.9655151367188,434.298583984375,-8.62514781951904,15.9924840927124,0.285148501396179,0.0,0.089631512761116,0.364592462778091,2.18807864189148,0.910368502140045,-0.3690085709095,173.931762695312
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-0.101272568106651,-57.3388404846191,-25.3684539794922,0.594859063625336,0.336089253425598,149.010284423828,84.1892852783203,68.1057891845703,0.0531774908304214,47.5237731933594,141.528121948242,37.326602935791,25.4220485687256,21.0891456604004,38.6892471313477,-14.3631963729858,0.697343468666077,1.0,9.83596515655518,182.391021728516,-6.35471677780151,5.88603496551514,0.371335417032242,1.0,0.271882861852646,0.405140966176987,11.9441738128662,0.728117167949677,-0.228900477290154,101.486518859863
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,-0.0224825851619244,-37.9896392822266,-6.33160638809204,0.635957598686218,0.235653400421143,179.10009765625,66.365348815918,0.0,0.0392755679786205,76.5774993896484,104.354988098145,50.4386558532715,28.8726940155029,18.6899890899658,17.3924980163574,-10.6987447738647,0.16666667163372,0.0,14.5607576370239,281.622711181641,-1.78312420845032,6.559241771698,0.16666667163372,0.0,0.0,0.364042401313782,5.8033504486084,1.0,-0.134895518422127,102.522605895996
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.0874962657690048,-196.356552124023,-33.4919586181641,0.253805875778198,0.174479395151138,97.152214050293,66.7875061035156,58.7474212646484,0.0308555886149406,-188.477172851562,263.14404296875,37.1880798339844,109.333671569824,25.5650272369385,45.3029136657715,-75.1616744995117,0.518916308879852,0.0,22.512378692627,324.0341796875,-12.8201065063477,7.14962100982666,0.316302448511124,1.0,0.153475046157837,0.746194124221802,9.75417709350586,0.846524953842163,-0.512972772121429,285.62939453125
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-0.0436481609940529,-150.919281005859,-19.4404296875,0.606354117393494,0.521945893764496,270.063720703125,232.469177246094,39.8134536743164,0.0438744984567165,94.7380142211914,383.388458251953,120.283515930176,78.0882034301758,103.539306640625,38.9816627502441,-67.2178421020508,0.33417209982872,1.0,30.3499298095703,405.575958251953,-8.65856075286865,11.8900699615479,0.224007546901703,0.0,0.0893902108073235,0.393645852804184,5.02289628982544,0.910609781742096,-0.338847935199738,175.325698852539
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,-0.0317337214946747,-87.3399810791016,-14.8404893875122,0.777920663356781,0.654203653335571,363.799835205078,305.942749023438,45.8656005859375,0.0252954084426165,259.942932128906,393.282745361328,170.133453369141,48.5693855285645,143.076202392578,26.6700572967529,-40.8451309204102,0.375631362199783,2.0,26.3526878356934,421.791137695312,-6.9402551651001,20.3653125762939,0.310881644487381,0.0,0.0980753526091576,0.222079366445541,1.17321705818176,0.901924669742584,-0.186760872602463,103.856910705566
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,-0.0155957927927375,-36.6811485290527,-6.10013055801392,0.793960452079773,0.361376225948334,310.54931640625,141.348526000977,0.0,0.0193375591188669,229.959121704102,178.029678344727,121.468109130859,31.5220108032227,55.2869911193848,13.6638145446777,-14.3474464416504,0.32842031121254,0.0,28.9822731018066,391.139495849609,-2.38600206375122,21.9577255249023,0.0535108782351017,0.0,0.0,0.206039518117905,1.13997077941895,1.0,-0.0937802195549011,80.5901947021484
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,-0.0682793334126472,-222.589660644531,-32.3832740783691,0.702344357967377,1.10741257667542,333.105316162109,525.219665527344,122.333297729492,0.0480721183121204,191.934280395508,747.809326171875,157.983978271484,66.9540863037109,249.099258422852,55.1827430725098,-105.56901550293,0.199860855937004,5.0,29.2427234649658,351.943054199219,-15.35862159729,17.1132774353027,0.186783105134964,1.0,0.257936745882034,0.297655642032623,1.40977835655212,0.742063283920288,-0.469324797391891,141.171035766602
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,-0.0662410110235214,-68.1253509521484,-22.3655624389648,0.752691745758057,0.614093422889709,254.138214111328,207.341995239258,104.21492767334,0.0380286872386932,170.637252807617,275.467346191406,85.8070220947266,28.1931972503662,70.0067825317383,35.2055358886719,-23.0017890930176,0.406344592571259,2.0,20.1655158996582,233.424255371094,-7.55149030685425,14.0764837265015,0.317272663116455,1.0,0.308657675981522,0.247308269143105,1.55653631687164,0.691342353820801,-0.201769694685936,83.5009613037109
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,-0.0373664423823357,-27.4925518035889,-11.2386121749878,0.849010586738586,0.513985335826874,255.354797363281,154.590087890625,37.4670333862305,0.028405187651515,209.942092895508,182.082641601562,76.8024291992188,13.6586685180664,46.495677947998,19.7819690704346,-8.26886653900146,0.643463611602783,1.0,20.6971015930176,263.300476074219,-3.38020944595337,15.3048982620239,0.347709894180298,1.0,0.124571412801743,0.150989413261414,3.90756392478943,0.875428557395935,-0.091407984495163,45.412712097168
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,-0.0365552864968777,-43.5966949462891,-14.6723642349243,0.833229899406433,0.542688131332397,334.437316894531,217.821243286133,75.3277587890625,0.0449325554072857,267.500030517578,261.417938232422,134.234649658203,26.8669261932373,87.4279174804688,32.7071495056152,-17.498607635498,0.607556700706482,1.0,20.6971015930176,326.046844482422,-5.88911437988281,15.3048982620239,0.322004318237305,1.0,0.187674447894096,0.166770100593567,14.1043224334717,0.812325537204742,-0.108618468046188,66.9372863769531
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,-0.046319454908371,-48.4257392883301,-14.9648857116699,0.75948292016983,0.473302066326141,245.373672485352,152.91438293457,56.5098495483398,0.0306476373225451,167.667434692383,201.340118408203,79.2752990722656,25.1053237915039,49.403564453125,24.8665218353271,-15.6453838348389,0.507239401340485,2.0,13.978343963623,266.570068359375,-4.8348536491394,11.6196556091309,0.414494305849075,0.0,0.174909815192223,0.240517094731331,2.65919852256775,0.825090169906616,-0.149887815117836,77.7062377929688
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,-0.0523964203894138,-27.1413898468018,-14.3708896636963,0.762348532676697,0.317441016435623,209.091125488281,87.065299987793,45.6516189575195,0.0211428217589855,143.909881591797,114.206687927246,57.3479118347168,17.8774108886719,23.8796043395996,20.1697807312012,-7.44413280487061,0.718521237373352,1.0,16.2699298858643,228.620727539062,-3.94153785705566,11.8900699615479,0.317218124866486,0.0,0.166446313261986,0.237651482224464,0.418995469808578,0.833553671836853,-0.0989577993750572,65.1812362670898
+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,,,27.2673110961914,,2.0,,,,,,
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,-0.079843744635582,-196.988174438477,-32.3798904418945,0.505831480026245,0.497206091880798,205.135269165039,201.637329101562,70.4212265014648,0.0309615451842546,4.72979879379272,398.625518798828,83.1907043457031,81.2725830078125,81.7721481323242,44.9360580444336,-79.8867340087891,0.320595443248749,2.0,23.0555515289307,335.119506835938,-13.1313648223877,11.7824487686157,0.298031270503998,0.0,0.173647731542587,0.494168519973755,0.337416529655457,0.82635223865509,-0.485742032527924,200.405471801758
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-0.0323564484715462,-56.007137298584,-13.361008644104,0.81972861289978,0.616748571395874,338.492065429688,254.675155639648,52.9524688720703,0.0347251817584038,264.052276611328,310.682281494141,139.774169921875,30.7385749816895,105.163497924805,27.7001438140869,-23.1271324157715,0.525565028190613,1.0,26.8842735290527,359.979431152344,-5.51718664169312,19.6777267456055,0.278763711452484,1.0,0.128235355019569,0.180271416902542,7.44952392578125,0.871764659881592,-0.135632872581482,74.4398193359375
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,-0.0271423794329166,-72.4273223876953,-14.845703125,0.832893550395966,0.660003006458282,455.556610107422,360.993011474609,45.1389999389648,0.0233014989644289,364.156646728516,433.420318603516,249.169692993164,49.991813659668,197.447494506836,27.590612411499,-39.6146049499512,0.377928704023361,1.0,37.9250335693359,501.817596435547,-8.11995506286621,27.1949672698975,0.163515761494637,0.0,0.0825275704264641,0.167106434702873,0.611939668655396,0.917472422122955,-0.132418781518936,91.3999633789062
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,-0.0409625209867954,-75.377555847168,-15.7530469894409,0.758197665214539,0.61459082365036,291.581756591797,236.354553222656,58.3921699523926,0.0372546166181564,198.591293334961,311.732116699219,112.134239196777,35.761547088623,90.895393371582,30.0801372528076,-28.9881134033203,0.444610953330994,0.0,30.8306884765625,326.180053710938,-6.0581841468811,17.4913120269775,0.268674403429031,1.0,0.151836678385735,0.241802349686623,5.79503726959229,0.848163306713104,-0.196003645658493,92.990463256836
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,-0.0483864434063435,-105.059936523438,-18.4040832519531,0.542444169521332,0.327459514141083,206.322006225586,124.551254272461,0.0,0.0317590273916721,32.2878150939941,229.611190795898,78.4758529663086,66.1949768066406,47.3738403320312,30.4838256835938,-39.9601974487305,0.278834581375122,0.0,24.0211372375488,380.356201171875,-7.00010681152344,10.2588634490967,0.122726194560528,0.0,0.0,0.457555800676346,0.416833907365799,1.0,-0.276214599609375,174.0341796875
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.0762009471654892,-214.214767456055,-32.0403175354004,0.321636140346527,0.241554498672485,135.238784790039,101.566749572754,98.227798461914,0.0381461717188358,-149.993789672852,315.781494140625,56.8640403747559,119.93212890625,42.7059097290039,48.0796890258789,-90.071174621582,0.477038651704788,1.0,26.9223785400391,322.243560791016,-13.47203540802,11.1196212768555,0.29011145234108,1.0,0.233613535761833,0.678363859653473,3.7223584651947,0.766386449337006,-0.509463369846344,285.232574462891
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,-0.0893266499042511,-246.108169555664,-36.2515754699707,0.449169307947159,0.494506686925888,182.287078857422,200.686416625977,74.7815246582031,0.0553057081997395,-41.2573890686035,446.794586181641,73.9778518676758,90.7214050292969,81.4448852539062,58.6963768005371,-99.8784637451172,0.274702072143555,1.0,18.9819641113281,331.050048828125,-14.7120332717896,9.6180353164673,0.380970895290375,1.0,0.18426738679409,0.550830662250519,6.17022562026978,0.815732598304749,-0.6064293384552,223.544479370117
+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,-0.066607303917408,-241.349472045898,-31.9595336914062,0.538091003894806,0.585958778858185,258.186950683594,281.154876708984,30.8639965057373,0.024071890860796,36.5536499023438,522.504333496094,123.883323669434,106.344146728516,134.90380859375,43.5097160339355,-115.80436706543,0.328552484512329,0.0,31.8115158081055,448.956237792969,-15.334831237793,15.6304836273193,0.200098872184753,1.0,0.0643240809440613,0.461909025907516,1.61128127574921,0.935675919055939,-0.502999782562256,221.63330078125
+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,,,16.6116905212402,,1.0,,,,,,
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,-0.0593465641140938,-28.8568782806396,-14.4284391403198,0.819497346878052,0.53887677192688,199.237609863281,131.012664794922,43.8841209411621,0.064442403614521,155.353485107422,159.869537353516,48.4389953613281,10.6691837310791,31.8520259857178,30.0957870483398,-7.01573467254639,0.5,2.0,11.0543441772461,199.237609863281,-3.50786733627319,7.42565584182739,0.179841175675392,2.0,0.180502668023109,0.180502668023109,5.37887144088745,0.819497346878052,-0.118693128228188,43.8841209411621
+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,-0.0987065657973289,-531.908203125,-54.9335289001465,0.368511110544205,0.55773788690567,205.088836669922,310.39990234375,84.8307495117188,0.0269128307700157,-146.355987548828,842.30810546875,114.138832092285,195.590866088867,172.747985839844,69.9114227294922,-296.024841308594,0.235388368368149,0.0,44.7255172729492,471.702911376953,-30.5723571777344,14.7984838485718,0.143682554364204,2.0,0.152426987886429,0.631488919258118,2.11055874824524,0.847572982311249,-0.95575213432312,351.44482421875
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,-0.0600789748132229,-44.8801116943359,-17.5823593139648,0.532694458961487,0.174814119935036,155.895217895508,51.1600723266602,0.0,0.0197237376123667,19.136323928833,96.040184020996,45.6233787536621,40.0230522155762,14.9722061157227,23.3545913696289,-13.134349822998,0.486536622047424,0.0,17.6575508117676,292.654113769531,-5.14554977416992,11.2224493026733,0.162756025791168,0.0,0.0,0.467305570840836,0.0,1.0,-0.153355479240417,136.758895874023
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,-0.0612971410155296,-123.214866638184,-25.9780750274658,0.521210014820099,0.316492974758148,220.891754150391,134.13151550293,54.0746650695801,0.0363456457853317,17.9778614044189,257.346374511719,93.6151809692383,85.9960556030273,56.8456954956055,41.3815650939941,-52.2191581726074,0.421857237815857,1.0,21.3607578277588,369.730987548828,-11.0096549987793,7.63924217224121,0.254720419645309,0.0,0.127593070268631,0.478789955377579,11.7515707015991,0.872406959533691,-0.290734350681305,202.91389465332
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-0.078488253057003,-82.1037673950195,-27.5260772705078,0.334577172994614,0.11771234869957,117.337272644043,41.2820930480957,0.0,0.0422445610165596,-116.028602600098,123.385856628418,41.1505508422852,81.8421478271484,14.4777603149414,42.3413772583008,-28.7940502166748,0.384534329175949,0.0,10.7267932891846,350.703155517578,-9.6534824371338,2.35320711135864,0.531400680541992,0.0,0.0,0.665422797203064,26.1707324981689,1.0,-0.234111845493317,233.365875244141
+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,-0.0325303263962269,-131.553161621094,-15.5789012908936,0.78939026594162,1.02959442138672,378.042083740234,493.076812744141,79.764274597168,0.0461191982030869,277.180236816406,624.629943847656,181.045837402344,48.3031311035156,236.136413574219,37.6655654907227,-63.0013275146484,0.249498307704926,3.0,33.8326873779297,399.1396484375,-7.46079683303833,22.707311630249,0.217183887958527,1.0,0.166555911302567,0.210609763860703,1.02452111244202,0.833444118499756,-0.274696379899979,100.861839294434
+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,-0.0474016331136227,-355.956481933594,-27.9137554168701,0.60034441947937,0.90800130367279,353.529296875,534.701538085938,19.4517688751221,0.0293694008141756,118.181114196777,890.658020019531,208.185455322266,138.591262817383,314.873718261719,45.2087364196777,-209.614761352539,0.203916251659393,3.0,39.7507247924805,569.425720214844,-16.4377822875977,26.6932773590088,0.197927236557007,0.0,0.0330319441854954,0.399655610322952,0.436139136552811,0.966968059539795,-0.604466080665588,235.348205566406
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-0.0644342228770256,-121.65518951416,-25.8141956329346,0.639078438282013,0.537687540054321,256.033111572266,215.413024902344,75.7544174194336,0.0372603870928288,111.437606811523,337.068206787109,102.574203491211,57.9291038513184,86.3006286621094,40.7417755126953,-48.7385520935059,0.359585016965866,2.0,25.0767230987549,324.874237060547,-10.3419065475464,12.3232774734497,0.192894145846367,1.0,0.189088866114616,0.360921561717987,0.800746440887451,0.810911118984222,-0.303660750389099,144.595520019531
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,-0.0549334138631821,-38.2712821960449,-17.8089256286621,0.7814901471138,0.422205984592438,253.352172851562,136.875427246094,67.4321899414062,0.0389697141945362,182.513214111328,175.146713256836,82.134521484375,22.9653606414795,44.3737983703613,30.4425601959229,-12.4072093963623,0.731956720352173,1.0,14.5099296569824,256.758941650391,-5.77349519729614,10.9320697784424,0.388215303421021,1.0,0.208001345396042,0.2185098528862,10.4345626831055,0.791998624801636,-0.11805160343647,70.8389511108398
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,-0.0308511983603239,-72.0932846069336,-15.0121803283691,0.734326899051666,0.409510433673859,357.323181152344,199.267608642578,0.0,0.0210321899503469,228.046768188477,271.360900878906,173.873306274414,62.9058456420898,96.9635391235352,25.2464351654053,-35.0805625915527,0.287921130657196,0.0,31.8822746276855,486.599578857422,-7.30492067337036,24.2377262115479,0.0693169757723808,0.0,0.0,0.265673071146011,0.467697203159332,1.0,-0.148157298564911,129.276412963867
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.0344104431569576,-43.1859016418457,-10.9693813323975,0.669972956180573,0.275015950202942,213.574371337891,87.6697463989258,27.6852855682373,0.0394014231860638,108.368156433105,130.855651855469,68.0833587646484,33.5376968383789,27.9474124908447,23.5297889709473,-13.7668266296387,0.643164932727814,1.0,13.2339649200439,291.095306396484,-3.49682569503784,6.78603506088257,0.203332528471947,0.0,0.0868474617600441,0.330027043819427,5.75311088562012,0.913152515888214,-0.135472178459167,105.206214904785
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,-0.0258467644453049,-31.1619071960449,-9.24470901489258,0.841837644577026,0.463726729154587,301.103210449219,165.862869262695,22.3543949127197,0.0376472547650337,244.532669067383,197.024780273438,107.696701049805,20.2337913513184,59.3247909545898,22.7101440429688,-11.1457958221436,0.59903472661972,1.0,18.5683097839355,335.3193359375,-3.30658936500549,13.5516910552979,0.214601278305054,1.0,0.0624994039535522,0.158162385225296,6.47548055648804,0.937500596046448,-0.0871238335967064,56.5705261230469
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.110717616975307,-92.7859573364258,-30.9412021636963,0.34732574224472,0.17668604850769,97.0638275146484,49.3767738342285,0.0,0.0187640897929668,-85.3328552246094,142.162734985352,27.1255054473877,50.9726676940918,13.7988586425781,36.1850242614746,-25.9300098419189,0.336679548025131,0.0,15.1539649963379,279.460510253906,-8.64684391021729,6.72603511810303,0.192337721586227,0.0,0.0,0.65267425775528,0.0,1.0,-0.332018136978149,182.396682739258
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,-0.0401360616087914,-84.7350997924805,-16.4711742401123,0.716800570487976,0.52261209487915,294.163055419922,214.471343994141,74.6073760986328,0.0463724881410599,177.94270324707,299.206420898438,120.71964263916,47.6949081420898,88.0154800415039,35.5016746520996,-34.7738800048828,0.49431374669075,0.0,24.6435165405273,335.776031494141,-6.75949716567993,13.118483543396,0.298709332942963,1.0,0.181799203157425,0.283199459314346,11.346043586731,0.818200826644897,-0.206477880477905,116.220359802246
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,-0.0965218171477318,-328.781921386719,-42.5699005126953,0.457927227020264,0.629752218723297,201.963821411133,277.745361328125,103.369209289551,0.0430851168930531,-37.1114768981934,606.527282714844,89.0739517211914,105.441566467285,122.496574401855,61.5721206665039,-145.005706787109,0.259337365627289,1.0,26.240758895874,337.669921875,-18.7749919891357,11.9792423248291,0.158669963479042,1.0,0.234376490116119,0.542072772979736,3.88919591903687,0.765623509883881,-0.745471119880676,239.075302124023
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-0.112612217664719,-222.474670410156,-43.229175567627,0.356115818023682,0.320532917976379,136.704467773438,123.045036315918,104.47437286377,0.0448803342878819,-110.467483520508,345.519714355469,52.4776268005371,94.8834915161133,47.2340888977051,60.4576797485352,-85.4027862548828,0.396290302276611,1.0,20.5823783874512,279.402069091797,-16.5946617126465,4.77962112426758,0.242146223783493,1.0,0.272156268358231,0.643884181976318,3.39083576202393,0.727843761444092,-0.579547643661499,247.171966552734
+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,-0.0627170652151108,-217.63427734375,-31.8030891418457,0.556555867195129,0.538658618927002,282.222961425781,273.1474609375,50.2668571472168,0.0357211232185364,57.3576278686523,490.78173828125,143.111938476562,114.026565551758,138.509872436523,49.9168510437012,-110.359794616699,0.359549582004547,2.0,28.1031360626221,456.821411132812,-16.1269721984863,11.9988632202148,0.226403653621674,1.0,0.0991284176707268,0.443444132804871,2.81478404998779,0.900871574878693,-0.429184228181839,224.865325927734
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,-0.0303073823451996,-25.368408203125,-10.9768762588501,0.900576829910278,0.634448111057281,326.175323486328,229.787521362305,53.1073226928711,0.0408232249319553,290.165771484375,255.15592956543,118.135780334473,13.0421209335327,83.225570678711,25.7624320983887,-9.18805408477783,0.561690390110016,1.0,23.7906875610352,309.077575683594,-3.97565889358521,17.4913120269775,0.297695219516754,1.0,0.146630421280861,0.0994231551885605,8.00153827667236,0.8533695936203,-0.0700426995754242,36.0095634460449
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,-0.0674402788281441,-148.273376464844,-27.5516490936279,0.569818019866943,0.480749636888504,232.790054321289,196.402587890625,80.7375793457031,0.0302015356719494,57.0460929870605,344.675964355469,95.102653503418,71.7973861694336,80.2371368408203,39.8900032043457,-60.5747146606445,0.342278242111206,2.0,26.2983436584473,327.796417236328,-11.2557849884033,10.6616563796997,0.224318832159042,0.0,0.197627559304237,0.430181950330734,1.22748732566833,0.802372455596924,-0.362940102815628,175.743957519531
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,-0.0587082058191299,-89.9872817993164,-21.6369152069092,0.397744745016098,0.161253243684769,146.5888671875,59.4299011230469,0.0,0.0265643037855625,-75.3723678588867,149.417190551758,54.0253448486328,81.803840637207,21.9028968811035,31.4271926879883,-33.1648254394531,0.321488827466965,0.0,17.5871715545654,368.550109863281,-7.97428798675537,5.21282815933228,0.183834508061409,0.0,0.0,0.60225522518158,1.00595438480377,1.0,-0.244165658950806,221.961242675781
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,-0.0165920071303844,-43.9657516479492,-8.52417087554932,0.901543259620667,0.783614158630371,463.169311523438,402.583068847656,23.4735870361328,0.0320844389498234,412.587005615234,446.548828125,237.954010009766,25.9867534637451,206.827713012695,25.007604598999,-22.5874786376953,0.379638344049454,1.0,37.129825592041,490.278076171875,-4.37930679321289,26.6701755523682,0.136003583669662,1.0,0.0456905364990234,0.0984567627310753,2.43101191520691,0.954309463500977,-0.0855778306722641,50.5823249816895
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,-0.0935563594102859,-141.762435913086,-31.6421146392822,0.442505061626434,0.332695007324219,149.661605834961,112.522262573242,87.1597900390625,0.0433470495045185,-38.8912467956543,254.284698486328,50.6177215576172,63.7713050842285,38.0566596984863,46.3027153015137,-47.9461097717285,0.395281612873077,1.0,18.5261726379395,251.0546875,-10.7018213272095,6.95382785797119,0.205633968114853,0.0,0.257705688476562,0.557494938373566,8.15477466583252,0.742294311523438,-0.419149518013,188.552856445312
+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,,,23.1405181884766,,1.0,,,,,,
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,-0.0290685091167688,-143.942565917969,-13.0019359588623,0.595877528190613,0.474512934684753,266.527648925781,212.242965698242,13.9546432495117,0.0377579927444458,85.7693557739258,356.185546875,119.214073181152,80.8506393432617,94.9332962036133,29.8905544281006,-64.3834915161133,0.38914880156517,0.0,28.5899295806885,433.331298828125,-5.81558322906494,12.8480701446533,0.103620365262032,0.0,0.0311984848231077,0.404122442007065,0.329130798578262,0.968801498413086,-0.321813315153122,180.758285522461
+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,-0.025431327521801,-98.4673156738281,-12.9861497879028,0.815757930278778,0.853794276714325,416.555328369141,435.978057861328,33.227481842041,0.0414748527109623,322.474700927734,534.445373535156,212.708114624023,48.0409469604492,222.626052856445,34.1646995544434,-50.2809524536133,0.330033451318741,1.0,35.6910667419434,477.408447265625,-6.63119459152222,22.0269336700439,0.11857133358717,1.0,0.0650707855820656,0.184242069721222,3.57520461082458,0.934929192066193,-0.192832723259926,94.0806198120117
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,-0.0976833328604698,-278.722503662109,-45.116325378418,0.306004047393799,0.266090303659439,141.331970214844,122.897285461426,57.4829063415527,0.0392177850008011,-179.199142456055,401.619812011719,65.2760238647461,148.041488647461,56.76171875,63.2295722961426,-128.731643676758,0.409644156694412,0.0,21.4155864715576,404.380187988281,-20.8375644683838,3.86641407012939,0.250082403421402,1.0,0.124458760023117,0.693995952606201,7.4741849899292,0.87554121017456,-0.603474318981171,320.531097412109
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,-0.0678836032748222,-134.722702026367,-26.5052299499512,0.722482562065125,0.898278832435608,282.094146728516,350.734008789062,103.29377746582,0.0323731377720833,173.73713684082,485.456695556641,110.143981933594,42.3081169128418,136.944488525391,39.1453590393066,-52.6026344299316,0.253748625516891,4.0,23.5295162200928,287.157379150391,-10.3489980697632,18.8664836883545,0.218229219317436,0.0,0.264549791812897,0.277517437934875,0.864739894866943,0.735450208187103,-0.345043689012527,108.357009887695
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,-0.0869416892528534,-134.123840332031,-31.2158374786377,0.607260882854462,0.577603995800018,218.033004760742,207.384902954102,123.237022399902,0.0370229743421078,77.0226211547852,341.508758544922,78.2833099365234,50.628849029541,74.4601821899414,44.5086936950684,-48.1562805175781,0.361336678266525,2.0,22.4163436889648,235.806381225586,-11.2078409194946,10.7256555557251,0.230767548084259,1.0,0.34323713183403,0.392739117145538,3.6347963809967,0.656762897968292,-0.373558878898621,141.010391235352
+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,-0.0809589326381683,-290.148529052734,-39.3910827636719,0.634582698345184,1.03558647632599,308.76025390625,503.871185302734,159.739471435547,0.0412305742502213,130.964141845703,794.019714355469,150.229248046875,86.5078201293945,245.161712646484,59.4520797729492,-141.173614501953,0.212690114974976,5.0,35.9682731628418,326.816864013672,-19.1659812927246,23.2757263183594,0.227494657039642,2.0,0.32830622792244,0.365417301654816,1.88876163959503,0.671693801879883,-0.59633082151413,177.796112060547
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,-0.0353717692196369,-92.5096969604492,-16.9311351776123,0.773347139358521,0.659433722496033,370.172180175781,315.646148681641,45.3098754882812,0.0290362183004618,261.681976318359,408.155822753906,177.187515258789,51.9301872253418,151.087936401367,30.8296813964844,-44.2809143066406,0.333715349435806,2.0,30.4110660552979,433.3525390625,-8.10429859161377,23.7089328765869,0.222106233239174,0.0,0.0946593508124352,0.226652875542641,2.59141325950623,0.905340671539307,-0.193267107009888,108.490211486816
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-0.107646316289902,-73.9708938598633,-24.6569652557373,0.103925243020058,0.0374539159238338,23.8046321868896,8.57902050018311,0.377383828163147,0.0110182128846645,-181.446090698242,82.549919128418,5.4525785446167,47.0137748718262,1.96507048606873,27.1807460784912,-16.9434299468994,0.333333343267441,0.0,8.96679306030273,228.677963256836,-5.6478099822998,2.35320711135864,0.712559044361115,0.0,0.00164756597951055,0.896074771881104,0.268908262252808,0.998352408409119,-0.322938948869705,205.250717163086
+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,-0.0577901750802994,-141.231430053711,-27.3011741638184,0.737793147563934,0.841190874576569,348.547454833984,397.39453125,100.240997314453,0.0518633164465427,224.675964355469,538.6259765625,164.660430908203,58.5192451477051,187.736709594727,51.8023872375488,-66.7204055786133,0.315648287534714,2.0,32.0658950805664,372.177978515625,-12.8975925445557,19.3361053466797,0.191249772906303,1.0,0.212186649441719,0.262206882238388,3.94313955307007,0.787813365459442,-0.298953771591187,123.87149810791
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,-0.0577855743467808,-67.1936721801758,-18.08860206604,0.610171914100647,0.33598655462265,191.001922607422,105.173767089844,57.4322395324707,0.0339400731027126,68.9741592407227,172.367431640625,59.7892761230469,38.198314666748,32.9225120544434,28.7128524780273,-21.0336151123047,0.465333878993988,1.0,19.8475513458252,255.597457885742,-5.66226959228516,8.31244945526123,0.277167707681656,0.0,0.183472171425819,0.389828085899353,3.70453405380249,0.816527843475342,-0.214655891060829,122.027770996094
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,-0.0184089094400406,-31.2867069244385,-6.41398572921753,0.77099472284317,0.302319228649139,268.628021240234,105.333305358887,0.0,0.020699193701148,188.838577270508,136.620010375977,93.5947036743164,27.8000392913818,36.6999664306641,13.6259469985962,-10.9008359909058,0.230910569429398,0.0,25.6951026916504,348.41748046875,-2.23474478721619,17.5848979949951,0.106442138552666,0.0,0.0,0.229005306959152,2.21108031272888,1.0,-0.0897966101765633,79.7894515991211
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,-0.0636725053191185,-116.984245300293,-21.5474948883057,0.619441211223602,0.56267911195755,209.625915527344,190.416976928711,79.3322601318359,0.0680080577731133,80.8404998779297,307.401214599609,70.9397811889648,43.5824394226074,64.4392623901367,44.5621948242188,-39.5887908935547,0.379434138536453,2.0,18.8895511627197,259.079071044922,-7.29191637039185,7.65244913101196,0.241596788167953,2.0,0.23442554473877,0.38055881857872,5.59581279754639,0.76557445526123,-0.345686554908752,128.785415649414
+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,,,25.0881042480469,,2.0,,,,,,
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,-0.0527907311916351,-269.79296875,-32.0829429626465,0.728309988975525,1.19002664089203,442.621795654297,723.224670410156,114.955795288086,0.0304133985191584,277.505401611328,993.017639160156,268.998168945312,100.347534179688,439.53125,50.5663299560547,-163.963485717773,0.190817102789879,4.0,46.0374450683594,492.782409667969,-19.4980297088623,29.7985534667969,0.179461821913719,0.0,0.189153477549553,0.271690011024475,1.28679370880127,0.810846507549286,-0.443929582834244,165.116394042969
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-0.0288645774126053,-21.0055065155029,-8.45825576782227,0.887551069259644,0.565790295600891,260.081207275391,165.794876098633,27.479118347168,0.041966401040554,227.130020141602,186.800384521484,76.2122116088867,9.65576362609863,48.5832672119141,20.7557716369629,-6.15529346466064,0.471505552530289,2.0,15.9079303741455,265.553253173828,-2.4785430431366,12.2520704269409,0.193905726075172,2.0,0.0937750190496445,0.112448953092098,3.35875058174133,0.906224966049194,-0.0716832280158997,32.9511833190918
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,-0.0226548090577126,-30.2551956176758,-6.88248634338379,0.791071116924286,0.377078771591187,240.32585144043,114.555786132812,17.9659824371338,0.0353327542543411,176.853668212891,144.810989379883,73.0105209350586,19.2827243804932,34.8018226623535,17.6165065765381,-9.19146919250488,0.546760857105255,1.0,19.4211368560791,285.832061767578,-2.09088587760925,11.158863067627,0.175126060843468,0.0,0.0591379180550575,0.208928883075714,4.9356632232666,0.9408620595932,-0.0995898395776749,63.4721832275391
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-0.10161929577589,-110.598403930664,-27.649600982666,0.040222454816103,0.017034687101841,10.944130897522,4.63496923446655,10.944130897522,0.00851734355092049,-250.201812744141,115.233367919922,2.97778916358948,71.0552139282227,1.26112902164459,29.9670848846436,-30.0927257537842,0.25,0.0,12.2399997711182,261.145935058594,-7.52318143844604,1.67999994754791,0.5,0.0,0.040222454816103,0.959777534008026,2.35864877700806,0.959777534008026,-0.406477183103561,261.145935058594
+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,-0.0117830112576485,-50.1507263183594,-4.9672679901123,0.801786959171295,0.481218844652176,338.002777099609,202.863494873047,0.0,0.0313876233994961,254.443710327148,253.014221191406,142.489074707031,35.2253150939941,85.5195083618164,18.1990928649902,-21.1416320800781,0.108760438859463,0.0,30.0286884307861,421.561828613281,-2.09401059150696,17.4913120269775,0.103349797427654,0.0,0.0,0.198213070631027,2.01195216178894,1.0,-0.118964105844498,83.559066772461
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,-0.044838260859251,-63.067684173584,-13.7576885223389,0.672512769699097,0.422100991010666,206.346572875977,129.512924194336,49.3681831359863,0.0445310436189175,105.863929748535,192.580612182617,63.313159942627,30.8310127258301,39.7383499145508,27.4211139678955,-19.3510093688965,0.57377564907074,0.0,18.4563446044922,257.461059570312,-4.2212610244751,8.74565601348877,0.347007542848587,1.0,0.16089791059494,0.327487200498581,7.30804443359375,0.83910208940506,-0.205546543002129,100.482643127441
+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,-0.0627336204051971,-289.905670166016,-31.3453121185303,0.623232007026672,0.959754645824432,311.402465820312,479.548461914062,114.921569824219,0.0561609752476215,123.147567749023,769.454162597656,155.594512939453,94.0629348754883,239.609909057617,59.4065551757812,-144.853500366211,0.233461573719978,2.0,33.7207221984863,384.735778808594,-15.6619148254395,14.2392768859863,0.195346176624298,2.0,0.230000764131546,0.376767963171005,0.915362656116486,0.769999206066132,-0.580209016799927,188.2548828125
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,-0.0273390505462885,-75.9329681396484,-13.5735502243042,0.72400563955307,0.401201069355011,359.461151123047,199.192108154297,0.0,0.0220075622200966,222.432876586914,275.125061035156,178.468673706055,68.0330963134766,98.8967819213867,24.500072479248,-37.6999168395996,0.291741669178009,0.0,31.8822746276855,496.489440917969,-6.7391242980957,24.2377262115479,0.0682657137513161,0.0,0.0,0.27599436044693,1.05712413787842,1.0,-0.152939736843109,137.028289794922
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,-0.0633278861641884,-136.326141357422,-25.8321189880371,0.692810773849487,0.753742158412933,282.604919433594,307.459442138672,120.881408691406,0.0568345747888088,157.299163818359,443.785614013672,115.277557373047,51.1135520935059,125.415992736816,49.0155487060547,-55.6088905334473,0.361556887626648,3.0,19.6339302062988,287.029266357422,-10.5371971130371,13.8060703277588,0.265050649642944,1.0,0.296342849731445,0.30718919634819,10.3193311691284,0.703657150268555,-0.334205895662308,125.305755615234
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,-0.0886942222714424,-220.108673095703,-36.8951721191406,0.412064254283905,0.370849758386612,171.411178588867,154.266708374023,81.9632415771484,0.0429830327630043,-73.1593246459961,374.375366210938,71.3039169311523,101.736854553223,64.1721267700195,54.7753257751465,-91.5611801147461,0.398048311471939,1.0,22.6911716461182,334.018463134766,-15.3477163314819,7.91082811355591,0.242370620369911,1.0,0.197035700082779,0.587935745716095,4.01057767868042,0.802964329719543,-0.529130637645721,244.570510864258
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0463110469281673,-87.6833419799805,-16.612964630127,0.569581031799316,0.323458552360535,204.323394775391,116.032913208008,21.2941074371338,0.043634932488203,49.9210205078125,203.716262817383,73.2960662841797,55.388111114502,41.6239967346191,32.265941619873,-31.454273223877,0.532572686672211,1.0,18.7107582092285,337.431671142578,-5.9594988822937,7.18924188613892,0.218528717756271,1.0,0.0593604072928429,0.430418968200684,6.56498289108276,0.9406396150589,-0.244430005550385,154.402374267578
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-0.120831936597824,-131.361709594727,-32.8404273986816,0.143580958247185,0.0810311958193779,39.0232925415039,22.0231437683105,0.0,0.0117784207686782,-193.739395141602,153.384841918945,10.6059846878052,63.2616386413574,5.98558187484741,36.0416374206543,-35.7022705078125,0.25,0.0,13.5735864639282,271.785980224609,-8.92556762695312,3.86641407012939,0.354643374681473,0.0,0.0,0.856419026851654,0.0,1.0,-0.483327746391296,232.7626953125
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,-0.0144187556579709,-53.4844512939453,-5.38271760940552,0.757397711277008,0.447283357381821,282.746887207031,166.976974487305,7.03913116455078,0.0314679518342018,192.180130004883,220.46142578125,105.553260803223,33.8098030090332,62.3347778320312,17.1301326751709,-19.9664745330811,0.475317060947418,1.0,25.6083087921143,366.274505615234,-2.00944185256958,16.1916904449463,0.107782803475857,0.0,0.0188558101654053,0.242602318525314,1.83835422992706,0.981144189834595,-0.143269494175911,90.5667495727539
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-0.0591064430773258,-162.914398193359,-23.6627063751221,0.590281367301941,0.586277604103088,236.313583374023,234.710708618164,87.4838333129883,0.0400472767651081,72.2866058349609,397.625091552734,94.6059036254883,65.6666488647461,93.964210510254,39.695255279541,-65.2212448120117,0.326332598924637,2.0,22.1719303131104,312.856719970703,-9.47314071655273,16.448070526123,0.305621832609177,1.0,0.218523532152176,0.409718602895737,2.74885869026184,0.781476438045502,-0.406939536333084,164.026977539062
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,-0.0946894362568855,-212.173141479492,-35.6812400817871,0.43564110994339,0.434635818004608,164.159957885742,163.781143188477,47.0186042785645,0.0393492430448532,-48.5039253234863,375.954284667969,61.8593902587891,80.1368255615234,61.7166442871094,50.5089721679688,-79.951904296875,0.298063278198242,1.0,19.8869647979736,329.805236816406,-13.4455423355103,10.0330352783203,0.417248457670212,0.0,0.124776087701321,0.56435889005661,0.0,0.875223934650421,-0.563056588172913,212.66389465332
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,-0.0739675164222717,-116.25944519043,-24.4715595245361,0.475419104099274,0.318472385406494,157.288619995117,105.364044189453,65.6929626464844,0.0466824695467949,-16.264778137207,221.623489379883,52.0376815795898,57.4187507629395,34.8588523864746,39.9160804748535,-38.463508605957,0.534971296787262,0.0,16.8759651184082,265.149047851562,-8.09622001647949,5.88603496551514,0.325246334075928,1.0,0.198562934994698,0.524580895900726,10.0659666061401,0.801437079906464,-0.35140472650528,173.55339050293
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,-0.0219352263957262,-76.9807052612305,-11.2589292526245,0.773546516895294,0.51231175661087,397.046508789062,262.959777832031,0.0,0.0316031239926815,280.812316894531,339.940490722656,203.796325683594,59.6607856750488,134.972183227539,27.48020362854,-39.5127143859863,0.154963120818138,0.0,29.60227394104,513.28076171875,-5.77899122238159,19.6777267456055,0.0855061486363411,0.0,0.0,0.226453498005867,2.03722214698792,1.0,-0.149977788329124,116.234214782715
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,-0.031131099909544,-56.8527755737305,-12.0673770904541,0.831262528896332,0.722536623477936,322.223052978516,280.077514648438,37.9846458435059,0.0323549471795559,256.815185546875,336.930297851562,124.903617858887,25.3541126251221,108.566711425781,24.6091537475586,-22.0378932952881,0.35540983080864,2.0,26.7791023254395,349.646270751953,-4.67768812179565,18.178897857666,0.3285813331604,0.0,0.0979917868971825,0.168737486004829,1.16767871379852,0.90200823545456,-0.146667286753654,65.4078674316406
+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,-0.0406835824251175,-195.130279541016,-22.9463348388672,0.703527331352234,0.820969045162201,396.803161621094,463.042572021484,59.976490020752,0.0394658260047436,229.586761474609,658.1728515625,223.804733276367,94.3133087158203,261.165069580078,45.2058296203613,-110.057289123535,0.265791296958923,1.0,43.5262756347656,504.043060302734,-12.9421806335449,22.5517253875732,0.128366842865944,0.0,0.106337606906891,0.296472698450089,4.08137083053589,0.893662393093109,-0.345963686704636,167.216384887695
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,-0.0365241169929504,-39.2971572875977,-12.8739442825317,0.847333192825317,0.61878377199173,298.666229248047,218.107604980469,53.2455940246582,0.0317380987107754,244.854568481445,257.404754638672,105.273254394531,18.9674243927002,76.8781127929688,24.0609226226807,-13.8513803482056,0.432473361492157,2.0,20.1655158996582,299.232330322266,-4.53778076171875,15.9924840927124,0.353728055953979,0.0,0.151060804724693,0.152666792273521,2.73657035827637,0.848939180374146,-0.111488282680511,53.8116683959961
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,-0.0922010391950607,-165.930511474609,-33.2626647949219,0.495878964662552,0.452424287796021,178.894454956055,163.217651367188,119.752281188965,0.0592699237167835,-2.97342753410339,329.148162841797,64.5383834838867,65.611083984375,58.8827819824219,54.64501953125,-59.8614807128906,0.392114788293839,0.0,17.6779651641846,241.010055541992,-11.9999160766602,5.88603496551514,0.238836407661438,2.0,0.331942290067673,0.504121005535126,4.99295520782471,0.668057680130005,-0.459944099187851,181.867889404297
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,-0.0300290230661631,-53.8811912536621,-9.43700695037842,0.739934742450714,0.487815022468567,232.53401184082,153.302139282227,17.2591247558594,0.0548936538398266,150.805145263672,207.183334350586,73.0768051147461,25.68434715271,48.177173614502,26.6880435943604,-16.9328575134277,0.494645655155182,1.0,19.4211368560791,297.003753662109,-2.96570086479187,9.17886257171631,0.179773390293121,1.0,0.0549193881452084,0.260065287351608,6.30347442626953,0.945080637931824,-0.171452611684799,81.7288589477539
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,-0.0291164591908455,-41.5002136230469,-10.5295476913452,0.829801082611084,0.559495091438293,300.085571289062,202.333343505859,31.4902858734131,0.0264815501868725,238.535598754883,243.833557128906,108.521621704102,22.2586669921875,73.1709365844727,20.1062183380127,-15.0079536437988,0.58131068944931,1.0,23.7906875610352,330.145294189453,-3.80785894393921,17.4913120269775,0.311669677495956,1.0,0.0870774015784264,0.170198947191238,3.34396433830261,0.912922620773315,-0.114757001399994,61.549991607666
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,-0.0574973300099373,-54.6618957519531,-18.8527984619141,0.763220310211182,0.537355899810791,250.252304077148,176.193618774414,53.9568519592285,0.050007302314043,172.614608764648,230.855514526367,82.0552215576172,25.4566211700439,57.7721214294434,35.2496910095215,-17.9230880737305,0.466913968324661,2.0,14.1479301452637,273.933135986328,-6.18164396286011,9.61207008361816,0.168452322483063,2.0,0.164557799696922,0.236779689788818,4.09916162490845,0.835442185401917,-0.166708037257195,77.6376876831055
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,-0.0547589100897312,-141.042190551758,-21.6341781616211,0.670202970504761,0.7254758477211,264.784118652344,286.621398925781,77.1643371582031,0.0266748443245888,134.487731933594,427.66357421875,104.611053466797,51.4775657653809,113.238525390625,32.1728897094727,-55.7230224609375,0.258083432912827,4.0,28.7855167388916,317.916198730469,-8.54724311828613,20.1344833374023,0.200389608740807,0.0,0.195312947034836,0.329797059297562,0.945297420024872,0.804687082767487,-0.356996059417725,130.29638671875
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,-0.0880872160196304,-144.658920288086,-32.7456932067871,0.404485195875168,0.264310240745544,150.364013671875,98.255142211914,47.1609992980957,0.0382135510444641,-71.013671875,242.9140625,55.8965797424316,82.2953262329102,36.5255355834961,46.9512634277344,-53.7757530212402,0.454972088336945,1.0,20.1491718292236,324.580718994141,-12.1729393005371,6.17082786560059,0.232139989733696,0.0,0.126864969730377,0.59551477432251,10.3520936965942,0.873135030269623,-0.389138251543045,221.377700805664
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,-0.0548716150224209,-76.078125,-20.7514400482178,0.759940922260284,0.63682633638382,287.395751953125,240.836059570312,101.328804016113,0.0583010613918304,196.609786987305,316.914184570312,108.687805175781,34.3335838317871,91.0797882080078,42.7998352050781,-28.771354675293,0.472192406654358,2.0,23.316722869873,276.852874755859,-7.84781503677368,13.3452768325806,0.250268638134003,1.0,0.267936825752258,0.240059077739716,11.028618812561,0.732063174247742,-0.201168194413185,90.7859497070312
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-0.0902961492538452,-49.0768699645996,-24.5384349822998,0.393681019544601,0.117258012294769,106.984809875488,31.8654594421387,0.0,0.0378138162195683,-57.7854423522949,80.9423294067383,29.0736637115479,44.7771492004395,8.65960025787354,34.8145332336426,-13.3368883132935,0.5,0.0,7.45358610153198,271.755065917969,-6.66844415664673,3.0264139175415,0.500762104988098,0.0,0.0,0.606318950653076,15.5435647964478,1.0,-0.18059229850769,164.770248413086
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,-0.0379185825586319,-52.2340354919434,-14.0413284301758,0.688439667224884,0.311688810586929,254.930618286133,115.419006347656,0.0,0.0219421405345201,139.559204101562,167.653030395508,94.4013290405273,42.7222747802734,42.7398948669434,22.1665477752686,-19.3423690795898,0.355240732431412,0.0,25.6951026916504,370.302032470703,-5.1995325088501,19.8648986816406,0.0853804126381874,0.0,0.0,0.311560332775116,1.84156978130341,1.0,-0.141057908535004,115.371421813965
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,-0.0424270629882812,-80.099235534668,-16.8156223297119,0.750151693820953,0.606779754161835,297.316528320312,240.492218017578,44.3164443969727,0.0298978425562382,198.29118347168,320.591461181641,117.838996887207,39.2478942871094,95.317138671875,28.6653900146484,-31.7466793060303,0.487601637840271,2.0,22.4638957977295,352.025451660156,-6.66473531723022,18.3781051635742,0.259353280067444,1.0,0.111813679337502,0.249848306179047,2.29497051239014,0.88818633556366,-0.202096313238144,99.0253448486328
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-0.0606111586093903,-126.073432922363,-24.1573257446289,0.440207481384277,0.248746886849403,175.450134277344,99.1411437988281,49.6765975952148,0.0345750600099564,-47.6620826721191,225.214569091797,69.9278106689453,88.9241256713867,39.5139274597168,37.9376411437988,-50.2481231689453,0.365022003650665,0.0,16.4881725311279,348.8857421875,-9.62819957733154,6.83182811737061,0.224032253026962,0.0,0.124639466404915,0.559792518615723,1.26819217205048,0.875360548496246,-0.316320478916168,223.112213134766
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,-0.0425663813948631,-35.550350189209,-13.3445158004761,0.75552624464035,0.350449234247208,236.856674194336,109.865463256836,39.1869163513184,0.020115178078413,160.214416503906,145.415817260742,74.2543182373047,24.0272674560547,34.4427070617676,19.6506023406982,-11.1449966430664,0.644374489784241,1.0,19.3635158538818,274.31201171875,-4.18349170684814,14.0764837265015,0.290758311748505,0.0,0.124998562037945,0.24447375535965,0.429765999317169,0.875001430511475,-0.113398626446724,76.6422653198242
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,-0.0427492335438728,-142.073150634766,-22.0284366607666,0.803700268268585,1.1288366317749,414.142150878906,581.683044433594,67.1246871948242,0.0424868166446686,312.990020751953,723.756225585938,213.405075073242,52.1231117248535,299.737945556641,43.9216499328613,-73.2094802856445,0.246498793363571,1.0,31.9031028747559,448.169586181641,-11.3511266708374,22.0108985900879,0.115472048521042,0.0,0.130264759063721,0.196299731731415,0.628239154815674,0.86973524093628,-0.275712639093399,101.152122497559
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,-0.0258412770926952,-61.8272705078125,-14.7614393234253,0.87201327085495,0.73743462562561,498.124450683594,421.248413085938,45.3098754882812,0.0245380960404873,425.013977050781,483.07568359375,284.546081542969,41.7632598876953,240.631820678711,28.7784576416016,-35.3178977966309,0.35413259267807,1.0,41.0186195373535,525.925048828125,-8.43225002288818,29.3813819885254,0.153220057487488,0.0,0.0793191567063332,0.127986714243889,0.717966079711914,0.920680820941925,-0.108234398066998,73.110481262207
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,-0.00917030591517687,-18.3039569854736,-3.38963723182678,0.85757440328598,0.298166811466217,316.98681640625,110.211959838867,0.0,0.0210029017180204,264.341796875,128.515914916992,117.168434143066,19.459285736084,40.737850189209,11.1529788970947,-6.76572561264038,0.187427252531052,0.0,19.8951015472412,369.631866455078,-1.25291800498962,15.3048982620239,0.0759071484208107,0.0,0.0,0.14242559671402,1.15698373317719,1.0,-0.0495194233953953,52.6450424194336
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,-0.0837931409478188,-183.875732421875,-32.2034301757812,0.286754935979843,0.192354738712311,110.205825805664,73.9258880615234,0.0,0.019226647913456,-163.908935546875,257.801605224609,42.3543663024902,105.347946166992,28.4112396240234,39.5926246643066,-70.6672286987305,0.208334013819695,0.0,23.7071723937988,384.320587158203,-12.3764400482178,6.05282783508301,0.28050097823143,0.0,0.0,0.713245034217834,0.0,1.0,-0.478443592786789,274.11474609375
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.0669955611228943,-243.41064453125,-32.3543853759766,0.660996437072754,0.982759475708008,319.217163085938,474.607269287109,130.886291503906,0.040355060249567,155.501052856445,718.017883300781,154.160598754883,79.06396484375,229.203643798828,51.843189239502,-117.55110168457,0.217999920248985,4.0,29.5943088531494,352.046997070312,-15.6250095367432,22.6656913757324,0.204176470637321,1.0,0.271023541688919,0.339003592729568,1.42547857761383,0.728976488113403,-0.504025399684906,163.716110229492
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,-0.0651803538203239,-220.340591430664,-31.6611728668213,0.508191227912903,0.468721777200699,246.852478027344,227.680282592773,71.3796463012695,0.038701668381691,7.95774412155151,448.020874023438,119.907897949219,116.042449951172,110.595062255859,50.4603996276855,-107.029830932617,0.311814188957214,2.0,31.406343460083,414.367553710938,-15.3793268203735,12.3136558532715,0.210690677165985,0.0,0.146948128938675,0.491808772087097,4.8369345664978,0.853051841259003,-0.453611671924591,238.894729614258
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,-0.0392516069114208,-37.6251220703125,-13.4977722167969,0.819085836410522,0.49537056684494,281.665771484375,170.347137451172,41.5506629943848,0.0217439290136099,219.453338623047,207.972259521484,96.8587188720703,21.393497467041,58.5786666870117,20.9750347137451,-12.9384593963623,0.493609577417374,1.0,29.0706882476807,302.327545166016,-4.64158964157104,18.449312210083,0.230346888303757,0.0,0.120829597115517,0.180914133787155,0.0,0.879170417785645,-0.109414093196392,62.2124290466309
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,-0.0384589210152626,-94.3665390014648,-14.5042276382446,0.564021646976471,0.323706477880478,212.712631225586,122.08122253418,23.0612545013428,0.0443611964583397,48.2896842956543,216.447769165039,80.2214965820312,62.0097389221191,46.0411720275879,31.234411239624,-35.5889778137207,0.526972889900208,1.0,16.3275508880615,354.074310302734,-5.47005987167358,6.9924488067627,0.216230019927025,1.0,0.0611484460532665,0.435978353023529,6.80685043334961,0.938851535320282,-0.250219136476517,164.422943115234
\ No newline at end of file
diff --git a/cv/data/csv/FHM_joelib.csv b/cv/data/csv/FHM_joelib.csv
index b2c67a7..878bc5e 100644
--- a/cv/data/csv/FHM_joelib.csv
+++ b/cv/data/csv/FHM_joelib.csv
@@ -1,536 +1,536 @@
-SMILES,HydrophobicGroups,HeteroCycles,NumberOfHal,MolarRefractivity,ZagrebIndex1,RotatableBonds,KierShape1,FractionRotatableBonds,MolecularWeight,LogP,KierShape2,HBD1,KierShape3,GraphShapeCoefficient,HBA1,TopologicalDiameter,PolarSurfaceArea,HeavyBonds,HBA2
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,0.0,0.0,59.0324,62.0,2.0,11.0769230769231,0.153846153846154,158.138996124268,3.5156,4.48148148148148,1.0,2.47933884297521,5.0,1.0,6.0,26.02,13.0,1.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.0,43.948,50.0,0.0,6.69421487603306,0.0,120.109996795654,2.8398,2.93877551020408,0.0,1.38271604938272,4.0,0.0,5.0,0.0,11.0,0.0
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,0.0,5.0,86.1928,106.0,3.0,16.3718820861678,0.142857142857143,361.417990684509,5.5995,6.01171875,1.0,3.27662105889352,9.0,1.0,10.0,20.23,21.0,1.0
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,6.0,0.0,1.0,47.17,30.0,6.0,9.0,0.75,175.991996765137,3.7418,8.0,0.0,8.0,7.0,0.0,8.0,0.0,8.0,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,0.0,0.0,42.3163,56.0,2.0,10.0833333333333,0.166666666666667,162.079996109009,1.6361,4.296875,1.0,2.49307479224377,5.0,4.0,6.0,83.12,12.0,2.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.0,1.0,0.0,58.317,88.0,2.0,13.4320987654321,0.111111111111111,220.142994880676,1.2522,5.32544378698225,2.0,2.29072315558802,7.0,5.0,8.0,82.25,18.0,5.0
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,0.0,0.0,42.0078,44.0,2.0,8.1,0.2,124.097996711731,2.1207,4.0,1.0,2.28571428571429,5.0,1.0,6.0,20.23,10.0,1.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,0.0,0.0,44.6633,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.6034,4.88888888888889,1.0,2.77777777777778,6.0,3.0,7.0,46.53,12.0,3.0
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.0,0.0,0.0,29.0918,30.0,0.0,5.14285714285714,0.0,88.0649976730347,1.3114,2.34375,1.0,1.5,3.0,1.0,4.0,20.23,7.0,1.0
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,0.0,1.0,36.8395,40.0,1.0,7.11111111111111,0.111111111111111,135.52899646759,2.1525,3.2396694214876,0.0,2.0,5.0,1.0,6.0,17.07,9.0,1.0
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,64.598,66.0,3.0,10.5155555555556,0.2,208.265998840332,4.486,5.77777777777778,0.0,3.59183673469388,8.0,2.0,9.0,50.6,15.0,2.0
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,28.974,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.39,2.34375,0.0,1.5,3.0,1.0,4.0,12.89,7.0,1.0
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,1.0,34.762,36.0,0.0,6.125,0.0,121.525997161865,1.1645,2.52,0.0,1.48760330578512,3.0,0.0,4.0,3.88,8.0,0.0
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,0.0,0.0,39.0228,42.0,3.0,8.1,0.3,128.085996627808,1.0577,4.7603305785124,1.0,3.11111111111111,6.0,2.0,7.0,29.46,10.0,2.0
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,6.0,0.0,0.0,102.6435,104.0,21.0,26.0,0.84,359.164992332458,4.5944,19.7530864197531,0.0,18.1728395061728,15.0,7.0,16.0,82.26,25.0,7.0
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,44.9335,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.5163,4.88888888888889,0.0,2.49307479224377,6.0,3.0,7.0,35.53,12.0,3.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,6.0,40.58,38.0,1.0,8.0,0.142857142857143,236.739994049072,3.7268,1.75,0.0,2.22222222222222,2.0,0.0,3.0,0.0,7.0,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,4.0,27.2488,48.0,2.0,10.0,0.222222222222222,152.045994758606,1.6577,2.56,1.0,1.99111111111111,3.0,1.0,4.0,20.23,9.0,1.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,0.0,0.0,70.2438,84.0,2.0,14.0625,0.125,196.163994789124,4.2956,4.3491124260355,1.0,3.25,5.0,1.0,6.0,20.23,16.0,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.0,0.0,29.7716,36.0,0.0,6.125,0.0,104.063997268677,1.0978,2.52,2.0,1.48760330578512,3.0,2.0,4.0,40.46,8.0,2.0
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,0.0,2.0,45.9195,52.0,1.0,9.09090909090909,0.0909090909090909,184.988995552063,2.8768,3.6,2.0,1.97530864197531,4.0,2.0,5.0,44.08,11.0,2.0
-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%2C9H2,0.0,2.0,0.0,91.1036,138.0,2.0,18.3673469387755,0.0714285714285714,324.202991485596,2.9014,7.55264723378941,2.0,3.45303210463734,11.0,4.0,12.0,100.88,28.0,6.0
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,1.0,16.333,10.0,0.0,4.0,0.0,73.4819984436035,0.74878,3.0,0.0,4.0,2.0,1.0,3.0,23.79,3.0,1.0
-InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0,1.0,0.0,34.271,56.0,2.0,10.0833333333333,0.166666666666667,162.079996109009,-2.1914,4.296875,0.0,2.77777777777778,5.0,3.0,6.0,93.15,12.0,5.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,0.0,0.0,53.5428,64.0,1.0,9.55102040816327,0.0714285714285714,160.130995750427,3.0592,4.48148148148148,1.0,2.26843100189036,6.0,1.0,7.0,20.23,14.0,1.0
-InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,0.0,0.0,72.8347,72.0,12.0,18.0,0.705882352941177,234.145994186401,0.299300000000001,12.0554016620499,1.0,9.6,9.0,4.0,10.0,41.36,17.0,4.0
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,0.0,0.0,45.9185,50.0,2.0,9.09090909090909,0.181818181818182,136.108996391296,2.6225,4.13265306122449,0.0,2.5,6.0,1.0,7.0,17.07,11.0,1.0
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,5.0,0.0,0.0,34.683,30.0,3.0,8.0,0.428571428571429,100.0759973526,1.8675,3.9375,0.0,2.8125,4.0,1.0,5.0,17.07,7.0,1.0
-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%29,6.0,0.0,0.0,80.7108,82.0,9.0,17.0526315789474,0.473684210526316,238.180994033813,5.0338,10.7479338842975,1.0,8.0,12.0,3.0,13.0,41.82,19.0,3.0
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,2.0,0.0,1.0,28.702,14.0,2.0,5.0,0.5,127.947998046875,2.1814,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,4.0,0.0,0.0,45.298,40.0,7.0,11.0,0.7,140.096996307373,2.2959,8.1,0.0,7.90123456790123,8.0,2.0,9.0,26.3,10.0,2.0
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.0,0.0,0.0,54.4862,62.0,1.0,10.0833333333333,0.0833333333333333,148.123996734619,0.1977,3.04709141274238,2.0,2.77777777777778,5.0,0.0,6.0,55.28,12.0,0.0
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,0.0,2.0,52.874,74.0,2.0,11.484375,0.125,198.126994132996,3.7571,5.36507936507936,0.0,3.5,9.0,1.0,10.0,9.23,16.0,1.0
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,3.0,0.0,0.0,25.589,18.0,3.0,6.0,0.6,76.0539979934692,1.3755,5.0,0.0,5.33333333333333,4.0,1.0,5.0,17.07,5.0,1.0
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,0.0,0.0,50.8454,60.0,3.0,11.0769230769231,0.230769230769231,172.098996162415,2.0989,5.0242214532872,1.0,3.0,6.0,4.0,7.0,81.07,13.0,2.0
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,2.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,0.0,1.0,24.085,10.0,1.0,4.0,0.333333333333333,115.93699836731,1.7913,3.0,0.0,4.0,2.0,0.0,3.0,0.0,3.0,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,6.0,0.0,0.0,27.702,24.0,0.0,4.16666666666667,0.0,72.0659980773926,2.3406,2.22222222222222,0.0,1.33333333333333,2.0,0.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,1.0,0.0,0.0,15.904,10.0,0.0,4.0,0.0,50.0399990081787,0.91998,3.0,0.0,4.0,2.0,1.0,3.0,23.79,3.0,1.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,1.0,1.0,30.9118,36.0,0.0,6.125,0.0,125.513997077942,1.4406,2.52,1.0,1.48760330578512,3.0,2.0,4.0,33.12,8.0,2.0
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,58.4305,64.0,4.0,12.0714285714286,0.285714285714286,174.13799571991,2.477,5.77777777777778,0.0,3.27272727272727,6.0,2.0,7.0,20.31,14.0,2.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,26.762,24.0,1.0,6.0,0.2,76.0539979934692,1.4313,1.63265306122449,0.0,5.33333333333333,2.0,1.0,3.0,9.23,5.0,1.0
-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-,0.0,0.0,0.0,58.7248,72.0,2.0,11.484375,0.125,188.144995689392,3.8076,5.915,1.0,3.8109640831758,9.0,3.0,10.0,44.95,16.0,3.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.0,2.0,30.58,20.0,2.0,6.0,0.4,118.949996948242,2.0202,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,0.0,0.0,77.791,82.0,11.0,19.0,0.611111111111111,311.21199798584,2.7724,9.8336483931947,0.0,7.3728,8.0,8.0,9.0,138.26,18.0,8.0
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,10.0,0.0,0.0,41.662,60.0,0.0,5.625,0.0,120.109996795654,2.8326,1.77777777777778,0.0,0.777777777777778,3.0,0.0,4.0,0.0,12.0,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,4.0,0.0,0.0,38.928,34.0,5.0,10.0,0.555555555555556,124.101997375488,2.37416,9.0,0.0,9.14285714285714,8.0,2.0,9.0,47.58,9.0,2.0
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,0.0,2.0,46.4665,52.0,1.0,9.09090909090909,0.0909090909090909,182.992995262146,3.196,3.6,0.0,2.21453287197232,5.0,1.0,6.0,17.07,11.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,3.0,0.0,0.0,30.206,24.0,3.0,7.0,0.5,88.0649976730347,1.7656,4.16666666666667,0.0,6.0,4.0,1.0,5.0,17.07,6.0,1.0
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0.0,0.0,56.1667,62.0,2.0,9.55102040816327,0.142857142857143,158.138996124268,3.4302,5.0242214532872,1.0,3.0,7.0,1.0,8.0,12.03,14.0,0.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,0.0,42.3178,48.0,0.0,8.1,0.0,124.097996711731,2.3174,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,73.22,56.0,9.0,14.0,0.692307692307692,255.261001586914,4.4208,8.32,0.0,7.04,8.0,5.0,9.0,110.96,13.0,5.0
-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%2Fs1,2.0,0.0,0.0,53.6578,64.0,1.0,9.55102040816327,0.0714285714285714,160.130995750427,2.7051,4.48148148148148,1.0,2.26843100189036,6.0,1.0,7.0,20.23,14.0,1.0
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,0.0,0.0,44.1967,36.0,3.0,10.0,0.333333333333333,122.105997085571,-1.2291,7.11111111111111,1.0,5.53086419753086,5.0,0.0,6.0,4.44,9.0,0.0
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,0.0,0.0,26.5532,18.0,3.0,6.0,0.6,78.0499982833862,-1.438,5.0,2.0,5.33333333333333,4.0,1.0,5.0,36.84,5.0,1.0
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,29.628,18.0,1.0,6.0,0.2,72.0659980773926,2.1386,5.0,0.0,5.33333333333333,4.0,0.0,5.0,0.0,5.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,54.688,46.0,3.0,10.0,0.333333333333333,160.22200012207,3.9648,2.93877551020408,0.0,9.14285714285714,4.0,2.0,5.0,50.6,9.0,2.0
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,0.0,2.0,68.3655,84.0,3.0,13.4320987654321,0.166666666666667,259.046993255615,4.5982,6.25,0.0,3.72889417360285,9.0,2.0,10.0,26.3,18.0,2.0
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,2.0,0.0,0.0,49.4664,48.0,3.0,9.09090909090909,0.272727272727273,134.116996765137,2.6114,4.79289940828402,1.0,3.26530612244898,7.0,1.0,8.0,26.02,11.0,1.0
-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%2C1-2H3,0.0,0.0,0.0,66.902,80.0,8.0,16.0555555555556,0.444444444444444,232.149993896484,1.9715,8.99173553719008,0.0,5.68047337278106,8.0,4.0,9.0,52.6,18.0,4.0
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,6.0,0.0,0.0,70.202,70.0,13.0,18.0,0.764705882352941,232.149993896484,3.2334,13.4320987654321,0.0,13.2871972318339,14.0,4.0,15.0,52.6,17.0,4.0
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,0.0,0.0,39.346,34.0,3.0,9.0,0.375,112.086997032166,2.3218,4.83950617283951,0.0,8.0,5.0,1.0,6.0,17.07,8.0,1.0
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,5.0,0.0,1.0,42.553,26.0,5.0,8.0,0.714285714285714,163.980997085571,3.3517,7.0,0.0,7.2,6.0,0.0,7.0,0.0,7.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,7.0,0.0,0.0,69.8038,68.0,8.0,14.0625,0.5,196.163994789124,4.6853,9.07407407407407,1.0,7.05817174515235,12.0,1.0,13.0,20.23,16.0,1.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,0.0,0.0,43.5046,50.0,1.0,9.09090909090909,0.0909090909090909,142.09299659729,2.0001,4.13265306122449,2.0,2.84444444444444,5.0,3.0,6.0,52.82,11.0,3.0
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,0.0,25.519,20.0,2.0,6.0,0.4,76.0539979934692,1.2314,3.2,0.0,5.33333333333333,3.0,1.0,4.0,17.07,5.0,1.0
-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-,1.0,2.0,0.0,78.9502,106.0,4.0,15.8790170132325,0.173913043478261,266.190993309021,2.9351,8.02222222222222,0.0,4.48753462603878,12.0,4.0,13.0,38.77,23.0,4.0
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,0.0,0.0,46.5983,60.0,3.0,11.0769230769231,0.230769230769231,172.094995498657,1.2219,5.0242214532872,1.0,2.47933884297521,6.0,4.0,7.0,55.76,13.0,4.0
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0,1.0,0.0,34.7238,46.0,1.0,8.1,0.1,136.065997123718,1.2186,3.40828402366864,1.0,1.99111111111111,4.0,4.0,5.0,78.94,10.0,2.0
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,0.0,0.0,61.6284,72.0,3.0,11.484375,0.1875,186.148995399475,2.8478,5.915,1.0,3.8109640831758,8.0,2.0,9.0,35.25,16.0,2.0
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,8.0,0.0,0.0,62.0774,46.0,10.0,13.0,0.833333333333333,158.138996124268,2.7104,12.0,1.0,12.0,11.0,0.0,12.0,16.61,12.0,0.0
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.0,0.0,53.1588,50.0,4.0,12.0,0.363636363636364,176.15599822998,1.6742,5.61224489795918,1.0,6.25,7.0,5.0,8.0,79.48,11.0,5.0
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,5.0,0.0,0.0,39.44,32.0,5.0,9.0,0.625,112.086997032166,2.5458,6.125,0.0,8.0,6.0,1.0,7.0,17.07,8.0,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,1.0,0.0,20.053,20.0,0.0,3.2,0.0,64.0429983139038,0.7968,1.44,0.0,0.64,1.0,1.0,2.0,9.23,5.0,1.0
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,2.0,0.0,0.0,64.466,42.0,9.0,12.0,0.818181818181818,184.243999481201,4.053,11.0,0.0,11.1111111111111,10.0,2.0,11.0,50.6,11.0,2.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,2.0,0.0,0.0,29.694,26.0,3.0,8.0,0.428571428571429,100.079998016357,1.59396,7.0,0.0,7.2,6.0,2.0,7.0,47.58,7.0,2.0
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,1.0,3.0,41.6877,38.0,0.0,6.125,0.0,303.758996963501,2.6972,2.08264462809917,1.0,1.25,3.0,1.0,4.0,28.68,8.0,1.0
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,0.0,0.0,56.2876,74.0,2.0,11.484375,0.125,192.128994941711,2.8901,5.36507936507936,2.0,3.5,9.0,3.0,10.0,49.69,16.0,3.0
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,0.0,0.0,33.4943,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,1.2047,3.2396694214876,1.0,1.70414201183432,4.0,2.0,5.0,37.3,9.0,2.0
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,0.0,1.0,41.1943,46.0,1.0,8.1,0.1,195.978996276855,1.9672,3.40828402366864,1.0,1.99111111111111,4.0,2.0,5.0,37.3,10.0,2.0
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,4.0,0.0,0.0,43.5288,42.0,3.0,10.0,0.333333333333333,124.097996711731,1.8068,4.0,1.0,5.53086419753086,5.0,1.0,6.0,20.23,9.0,1.0
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,32.8438,36.0,0.0,6.125,0.0,100.0759973526,1.7006,2.52,1.0,1.8,4.0,1.0,5.0,20.23,8.0,1.0
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,0.0,0.0,36.5665,40.0,1.0,7.11111111111111,0.111111111111111,112.086997032166,1.8075,3.2396694214876,0.0,1.70414201183432,4.0,1.0,5.0,17.07,9.0,1.0
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,0.0,1.0,42.7915,50.0,2.0,9.09090909090909,0.181818181818182,163.538995742798,2.1266,4.13265306122449,0.0,2.5,6.0,2.0,7.0,26.3,11.0,2.0
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,1.0,0.0,44.747,54.0,4.0,10.0833333333333,0.333333333333333,156.095995903015,1.2847,4.88888888888889,0.0,3.515625,6.0,3.0,7.0,35.53,12.0,3.0
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,0.0,3.0,41.9308,70.0,2.0,12.0714285714286,0.142857142857143,203.074994087219,2.8424,4.24489795918367,1.0,2.99432892249527,5.0,3.0,6.0,66.05,14.0,1.0
-InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,0.0,0.0,31.5915,46.0,1.0,8.1,0.1,132.073996543884,0.1939,3.40828402366864,0.0,1.99111111111111,4.0,1.0,5.0,63.19,10.0,3.0
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,0.0,2.0,33.5948,20.0,2.0,6.0,0.4,211.839997291565,1.1371,3.2,1.0,3.0,3.0,1.0,4.0,20.23,5.0,1.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,5.0,35.784,30.0,1.0,7.0,0.166666666666667,201.286994934082,3.1603,1.85185185185185,0.0,2.66666666666667,2.0,0.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,0.0,0.0,37.4848,40.0,1.0,7.11111111111111,0.111111111111111,112.086997032166,1.9546,3.2396694214876,1.0,2.0,5.0,1.0,6.0,20.23,9.0,1.0
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,0.0,0.0,45.6128,56.0,0.0,7.63888888888889,0.0,136.108996391296,2.5454,3.1640625,1.0,1.45124716553288,4.0,1.0,5.0,20.23,12.0,1.0
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,0.0,0.0,20.427,14.0,1.0,5.0,0.25,62.0509986877441,1.08608,4.0,0.0,4.0,3.0,1.0,4.0,23.79,4.0,1.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,0.0,3.0,36.159,58.0,1.0,10.0833333333333,0.0833333333333333,167.088994979858,2.57708,3.80622837370242,0.0,2.77777777777778,5.0,1.0,6.0,23.79,12.0,1.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,0.0,48.823,62.0,2.0,11.0769230769231,0.153846153846154,176.086996078491,2.8578,4.48148148148148,0.0,2.72108843537415,5.0,4.0,6.0,91.64,13.0,0.0
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,0.0,1.0,43.5995,46.0,1.0,8.1,0.1,193.986996650696,2.3325,3.40828402366864,2.0,2.28571428571429,4.0,2.0,5.0,44.08,10.0,2.0
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,1.0,51.6135,66.0,3.0,12.0714285714286,0.214285714285714,209.543994903564,2.558,5.18559556786704,0.0,2.99432892249527,6.0,4.0,7.0,72.12,14.0,2.0
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,1.0,0.0,59.378,60.0,6.0,12.0714285714286,0.428571428571429,176.137996673584,-1.8278,7.3125,4.0,4.88888888888889,10.0,0.0,11.0,64.16,14.0,0.0
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,2.0,0.0,0.0,51.734,54.0,9.0,14.0,0.692307692307692,184.105995178223,1.673,9.55102040816327,0.0,9.37278106508876,10.0,4.0,11.0,52.6,13.0,4.0
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,0.0,2.0,38.1268,42.0,0.0,7.11111111111111,0.0,158.970995903015,2.699,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,20.23,9.0,1.0
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,4.0,0.0,0.0,31.4548,44.0,0.0,4.83950617283951,0.0,100.0759973526,1.1673,1.49112426035503,1.0,0.622837370242215,3.0,1.0,4.0,20.23,9.0,1.0
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,0.0,0.0,45.3215,40.0,4.0,10.0,0.444444444444444,126.093997001648,-0.3196,4.7603305785124,2.0,3.70247933884298,4.0,1.0,5.0,24.67,9.0,1.0
-InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,0.0,1.0,0.0,75.109,92.0,2.0,13.005,0.1,218.193994522095,4.4156,6.43786982248521,0.0,3.32179930795848,9.0,1.0,10.0,12.89,20.0,1.0
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,66.3155,56.0,9.0,14.0,0.692307692307692,239.192999839783,3.6538,8.32,0.0,7.04,8.0,5.0,9.0,95.94,13.0,5.0
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,2.0,0.0,0.0,29.3221,22.0,1.0,6.0,0.2,74.0619983673096,0.2728,2.22222222222222,1.0,3.0,2.0,0.0,3.0,27.64,5.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,4.0,0.0,0.0,76.823,88.0,10.0,18.05,0.5,256.171993255615,3.6004,10.6875,0.0,6.54934601664685,12.0,4.0,13.0,52.6,20.0,4.0
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0.0,0.0,40.531,40.0,1.0,7.11111111111111,0.111111111111111,108.098997116089,2.81,3.2396694214876,0.0,2.0,4.0,0.0,5.0,0.0,9.0,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0,5.0,53.1568,60.0,0.0,10.0833333333333,0.0,265.329993247986,4.6592,3.39506172839506,1.0,1.5625,4.0,1.0,5.0,20.23,12.0,1.0
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,0.0,1.0,35.1487,24.0,3.0,7.0,0.5,109.5149974823,-0.2402,4.16666666666667,1.0,6.0,4.0,0.0,5.0,4.44,6.0,0.0
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,0.0,0.0,57.943,80.0,5.0,15.0588235294118,0.294117647058824,230.110994338989,1.6912,6.80529300567108,0.0,3.72889417360285,8.0,6.0,9.0,98.42,17.0,4.0
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,1.0,1.0,33.6018,36.0,0.0,6.125,0.0,169.964997291565,1.5497,2.52,1.0,1.48760330578512,3.0,2.0,4.0,33.12,8.0,2.0
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,2.0,0.0,0.0,20.972,14.0,2.0,5.0,0.5,64.0429983139038,0.9854,4.0,0.0,4.0,3.0,1.0,4.0,17.07,4.0,1.0
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0,1.0,1.0,51.882,58.0,0.0,7.63888888888889,0.0,197.670999526978,3.2384,2.80276816608997,1.0,1.45124716553288,5.0,2.0,6.0,79.93,12.0,3.0
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,0.0,4.0,50.8944,54.0,0.0,9.09090909090909,0.0,227.884994506836,3.8824,3.1640625,1.0,1.6,4.0,1.0,5.0,26.02,11.0,1.0
-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-1,0.0,0.0,0.0,61.7245,88.0,2.0,13.4320987654321,0.111111111111111,228.11899471283,3.8464,5.32544378698225,0.0,2.56,6.0,4.0,7.0,114.7,18.0,1.0
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,6.0,0.0,0.0,45.9251,68.0,0.0,6.50887573964497,0.0,134.116996765137,1.1971,1.83673469387755,1.0,0.877914951989026,3.0,0.0,4.0,27.64,13.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,10.0,0.0,0.0,87.5935,124.0,2.0,16.84375,0.0833333333333333,272.217992782593,3.8715,5.81717451523546,0.0,2.60631001371742,9.0,1.0,10.0,40.13,24.0,2.0
-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,0.0,0.0,0.0,64.7158,80.0,2.0,12.4567474048443,0.117647058823529,196.163994789124,2.5557,5.55765595463138,1.0,2.65140478668054,7.0,1.0,8.0,20.23,17.0,1.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,1.0,1.0,30.9118,36.0,0.0,6.125,0.0,125.513997077942,1.4406,2.52,1.0,1.8,3.0,2.0,4.0,33.12,8.0,2.0
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,1.0,0.0,79.249,90.0,7.0,17.0526315789474,0.368421052631579,283.183997154236,4.2353,7.69526627218935,0.0,5.47919143876338,8.0,6.0,9.0,95.37,19.0,6.0
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,35.916,36.0,0.0,6.125,0.0,96.0879974365234,2.3034,2.52,0.0,1.8,4.0,0.0,5.0,0.0,8.0,0.0
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0,1.0,0.0,29.6245,34.0,1.0,6.125,0.125,102.071997642517,0.8941,3.11111111111111,0.0,1.8,4.0,2.0,5.0,29.96,8.0,2.0
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,5.0,0.0,0.0,43.2431,32.0,5.0,9.0,0.625,110.094997406006,1.5872,6.125,1.0,8.0,6.0,0.0,7.0,27.64,8.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,9.0,0.0,0.0,87.6635,124.0,1.0,16.84375,0.0416666666666667,272.217992782593,4.0156,5.81717451523546,0.0,2.60631001371742,9.0,1.0,10.0,40.13,24.0,2.0
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,5.0,1.0,0.0,47.873,52.0,5.0,10.0833333333333,0.416666666666667,152.107995986938,2.6624,5.61224489795918,0.0,4.0,8.0,2.0,9.0,26.3,12.0,2.0
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,0.0,0.0,55.233,58.0,2.0,10.0833333333333,0.166666666666667,144.131996154785,3.6271,3.80622837370242,0.0,2.77777777777778,6.0,0.0,7.0,0.0,12.0,0.0
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,55.3905,58.0,4.0,11.0769230769231,0.307692307692308,162.126996040344,2.3453,5.671875,0.0,3.0,7.0,2.0,8.0,20.31,13.0,2.0
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,2.0,48.2218,52.0,0.0,9.09090909090909,0.0,273.890995979309,2.78888,3.6,1.0,1.97530864197531,5.0,2.0,6.0,44.02,11.0,2.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,34.6588,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,1.4008,3.2396694214876,1.0,2.0,4.0,2.0,5.0,29.46,9.0,2.0
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0,1.0,0.0,56.034,78.0,2.0,11.484375,0.125,212.188997268677,2.5093,4.47258979206049,0.0,2.39714625445898,7.0,3.0,8.0,60.34,16.0,4.0
-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,0.0,0.0,0.0,85.8345,104.0,3.0,14.9173553719008,0.136363636363636,263.170994758606,3.326,6.84,0.0,3.12244897959184,7.0,1.0,8.0,26.88,22.0,1.0
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,1.0,1.0,34.1894,42.0,0.0,7.11111111111111,0.0,137.528997421265,0.851,2.72222222222222,2.0,2.0,3.0,2.0,4.0,52.53,9.0,2.0
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,0.0,0.0,52.8266,56.0,5.0,11.0769230769231,0.384615384615385,166.114995956421,0.4776,6.45333333333333,2.0,3.7037037037037,6.0,3.0,7.0,43.7,13.0,3.0
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,3.0,0.0,0.0,36.8678,42.0,0.0,7.11111111111111,0.0,112.086997032166,1.3148,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,20.23,9.0,1.0
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0,1.0,0.0,51.7405,62.0,2.0,9.55102040816327,0.142857142857143,160.134996414185,1.7869,5.0242214532872,2.0,3.0,7.0,0.0,8.0,21.05,14.0,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,0.0,0.0,45.7508,62.0,2.0,11.0769230769231,0.153846153846154,180.074995994568,2.255,4.48148148148148,1.0,2.47933884297521,5.0,5.0,6.0,111.87,13.0,1.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,0.0,1.0,40.6014,42.0,0.0,7.11111111111111,0.0,133.536996841431,2.2306,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,26.02,9.0,1.0
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.0,0.0,16.261,10.0,1.0,4.0,0.333333333333333,52.0319986343384,0.3713,3.0,0.0,4.0,2.0,1.0,3.0,17.07,3.0,1.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,0.0,0.0,36.9288,46.0,1.0,8.1,0.1,134.069996833801,1.8236,3.40828402366864,1.0,2.28571428571429,5.0,3.0,6.0,66.05,10.0,1.0
-InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,0.0,1.0,0.0,67.92,90.0,1.0,12.0554016620499,0.0526315789473684,212.162994384766,3.46,5.32544378698225,0.0,2.56,8.0,1.0,9.0,30.21,19.0,2.0
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,2.0,1.0,0.0,45.527,64.0,0.0,7.63888888888889,0.0,136.108996391296,2.7441,2.025,0.0,1.11111111111111,3.0,1.0,4.0,9.23,12.0,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,1.0,35.8644,36.0,0.0,6.125,0.0,121.525997161865,1.9222,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
-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%29,0.0,0.0,0.0,44.6301,44.0,2.0,8.1,0.2,122.105997085571,0.8595,4.0,1.0,3.11111111111111,5.0,0.0,6.0,27.64,10.0,0.0
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,3.0,0.0,0.0,34.3648,28.0,3.0,8.0,0.428571428571429,100.0759973526,1.1707,5.14285714285714,1.0,5.0,5.0,1.0,6.0,20.23,7.0,1.0
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,28.974,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.39,2.34375,0.0,1.5,3.0,1.0,4.0,12.89,7.0,1.0
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,0.0,0.0,31.0178,24.0,3.0,7.0,0.5,88.0649976730347,1.1094,4.16666666666667,1.0,3.84,4.0,1.0,5.0,20.23,6.0,1.0
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,7.0,0.0,0.0,47.3498,52.0,1.0,9.09090909090909,0.0909090909090909,136.108996391296,2.4395,3.6,1.0,2.21453287197232,5.0,1.0,6.0,20.23,11.0,1.0
-InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,0.0,0.0,63.3746,78.0,2.0,12.4567474048443,0.117647058823529,202.147994995117,3.0285,6.07438016528926,2.0,3.49519890260631,8.0,3.0,9.0,52.82,17.0,3.0
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0,1.0,0.0,54.1115,68.0,2.0,10.5155555555556,0.133333333333333,174.13799571991,2.3126,5.18559556786704,0.0,2.75,7.0,2.0,8.0,29.96,15.0,2.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,0.0,0.0,40.001,46.0,1.0,8.1,0.1,130.081996917725,2.4264,3.40828402366864,0.0,2.28571428571429,4.0,2.0,5.0,45.82,10.0,0.0
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,1.0,0.0,20.7927,20.0,0.0,3.2,0.0,62.0509986877441,1.0147,1.44,1.0,0.64,1.0,0.0,2.0,15.79,5.0,0.0
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,0.0,1.0,40.5794,46.0,0.0,8.1,0.0,147.543996810913,1.79388,3.40828402366864,1.0,1.99111111111111,4.0,2.0,5.0,49.81,10.0,2.0
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,31.519,34.0,2.0,8.0,0.285714285714286,104.063997268677,1.348,2.52,0.0,7.2,3.0,2.0,4.0,26.3,7.0,2.0
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,1.0,0.0,53.72,72.0,0.0,8.32,0.0,160.130995750427,3.586,3.29251700680272,0.0,1.33333333333333,5.0,0.0,6.0,13.14,15.0,1.0
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,4.0,0.0,0.0,60.153,68.0,2.0,12.0714285714286,0.142857142857143,172.141995429993,3.6582,4.68,0.0,3.27272727272727,6.0,1.0,7.0,17.07,14.0,1.0
-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,0.0,0.0,0.0,88.8165,116.0,6.0,17.8112,0.24,311.167993545532,5.3315,8.90909090909091,0.0,5.78566732412886,9.0,4.0,10.0,54.57,25.0,4.0
-InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,0.0,0.0,53.6599,64.0,2.0,11.0769230769231,0.153846153846154,162.126996040344,2.083,4.02216066481994,1.0,3.0,6.0,2.0,7.0,43.09,13.0,2.0
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,8.0,0.0,0.0,49.6958,38.0,8.0,11.0,0.8,136.108996391296,3.1194,10.0,1.0,10.0,9.0,1.0,10.0,20.23,10.0,1.0
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,0.0,0.0,44.283,50.0,2.0,9.09090909090909,0.181818181818182,140.096996307373,2.0122,4.13265306122449,0.0,1.97530864197531,5.0,2.0,6.0,18.46,11.0,2.0
-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%2C1-2H3,4.0,0.0,0.0,68.0185,74.0,8.0,15.0588235294118,0.470588235294118,216.150994300842,3.4668,9.0,0.0,5.44444444444444,11.0,3.0,12.0,35.53,17.0,3.0
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,3.0,27.3758,24.0,1.0,6.0,0.2,146.379996299744,1.3489,1.63265306122449,1.0,5.33333333333333,2.0,1.0,3.0,20.23,5.0,1.0
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,0.0,9.9744,6.0,0.0,3.0,0.0,42.0209999084473,-0.1183,2.0,1.0,0.0,1.0,2.0,2.0,38.38,2.0,2.0
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,0.0,0.0,50.4878,68.0,2.0,12.0714285714286,0.142857142857143,192.085995674133,2.5634,4.68,1.0,2.75,5.0,5.0,6.0,111.87,14.0,1.0
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,3.0,0.0,0.0,32.3065,34.0,0.0,6.125,0.0,102.071997642517,1.7807,3.11111111111111,1.0,1.8,4.0,2.0,5.0,32.59,8.0,2.0
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,6.0,0.0,0.0,43.2651,30.0,6.0,9.0,0.75,110.094997406006,1.5888,8.0,1.0,8.0,7.0,0.0,8.0,27.64,8.0,0.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,31.179,30.0,0.0,5.14285714285714,0.0,84.076997756958,1.995,2.34375,0.0,1.5,3.0,0.0,4.0,0.0,7.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,0.0,0.0,43.5046,50.0,1.0,9.09090909090909,0.0909090909090909,142.09299659729,2.0001,4.13265306122449,2.0,3.26530612244898,5.0,3.0,6.0,52.82,11.0,3.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,3.0,26.214,16.0,1.0,5.0,0.25,130.380996704102,2.0289,2.25,0.0,4.0,2.0,0.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,0.0,0.0,44.7464,42.0,3.0,8.1,0.3,122.105997085571,0.7699,4.7603305785124,1.0,3.11111111111111,6.0,0.0,7.0,16.61,10.0,0.0
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,6.0,0.0,0.0,49.869,38.0,8.0,11.0,0.8,136.108996391296,3.3834,10.0,0.0,10.0,9.0,1.0,10.0,9.23,10.0,1.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,0.0,20.5358,14.0,0.0,5.0,0.0,64.0429983139038,0.00200000000000006,4.0,1.0,4.0,3.0,1.0,4.0,20.23,4.0,1.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,0.0,0.0,60.5638,74.0,2.0,11.484375,0.125,190.136995315552,2.7624,5.36507936507936,1.0,2.76543209876543,7.0,3.0,8.0,41.82,16.0,3.0
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,8.0,0.0,0.0,53.291,44.0,8.0,12.0,0.727272727272727,148.119996070862,3.7161,9.09090909090909,0.0,11.1111111111111,9.0,1.0,10.0,17.07,11.0,1.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,1.0,31.452,30.0,0.0,5.14285714285714,0.0,107.518997192383,2.34,2.34375,0.0,1.5,3.0,0.0,4.0,0.0,7.0,0.0
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,0.0,20.5138,16.0,0.0,5.0,0.0,64.0429983139038,0.0003999999999999,2.25,1.0,4.0,2.0,1.0,3.0,20.23,4.0,1.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,0.0,1.0,33.1168,36.0,0.0,6.125,0.0,123.517996788025,2.0456,2.52,1.0,1.8,4.0,1.0,5.0,20.23,8.0,1.0
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,0.0,1.0,57.6705,64.0,4.0,12.0714285714286,0.285714285714286,248.010994911194,2.2814,5.77777777777778,0.0,2.99432892249527,6.0,3.0,7.0,35.53,14.0,3.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,0.0,0.0,45.7508,62.0,2.0,11.0769230769231,0.153846153846154,180.074995994568,2.255,4.48148148148148,1.0,2.72108843537415,5.0,5.0,6.0,111.87,13.0,1.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,0.0,3.0,45.8844,48.0,0.0,8.1,0.0,192.431995391846,3.229,2.93877551020408,1.0,1.55017301038062,4.0,1.0,5.0,26.02,10.0,1.0
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,1.0,0.0,35.4175,42.0,1.0,7.11111111111111,0.111111111111111,114.082997322083,1.2277,2.72222222222222,0.0,1.46938775510204,3.0,1.0,4.0,22.0,9.0,2.0
-InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,77.3005,84.0,7.0,16.0555555555556,0.388888888888889,291.224998474121,4.6166,7.55555555555556,0.0,5.26748971193416,9.0,5.0,10.0,105.87,18.0,5.0
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,1.0,0.0,31.7114,42.0,0.0,7.11111111111111,0.0,116.082998275757,-0.0989999999999998,2.72222222222222,2.0,1.70414201183432,4.0,3.0,5.0,65.42,9.0,3.0
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,1.0,1.0,34.3474,36.0,0.0,6.125,0.0,167.972997665405,1.2567,2.52,2.0,1.8,4.0,1.0,5.0,39.64,8.0,1.0
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,7.0,0.0,0.0,45.0788,34.0,7.0,10.0,0.777777777777778,124.097996711731,2.7293,9.0,1.0,9.14285714285714,8.0,1.0,9.0,20.23,9.0,1.0
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,1.0,0.0,0.0,39.6567,36.0,3.0,9.0,0.375,114.082997322083,-0.644,3.92,1.0,4.5,4.0,1.0,5.0,21.51,8.0,1.0
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,3.0,0.0,0.0,51.0517,48.0,3.0,9.09090909090909,0.272727272727273,134.116996765137,1.2438,4.79289940828402,1.0,2.5,5.0,0.0,6.0,4.44,11.0,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0,1.0,0.0,35.641,46.0,0.0,5.76,0.0,112.086997032166,1.6215,2.31952662721893,0.0,0.996539792387543,3.0,1.0,4.0,9.23,10.0,1.0
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,1.0,0.0,0.0,26.924,24.0,3.0,7.0,0.5,92.0529975891113,0.9595,4.16666666666667,0.0,6.0,4.0,2.0,5.0,26.3,6.0,2.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,2.0,0.0,0.0,45.498,26.0,5.0,8.0,0.714285714285714,136.200000762939,3.1878,7.0,0.0,7.2,6.0,2.0,7.0,50.6,7.0,2.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,3.0,43.1368,48.0,0.0,8.1,0.0,194.423995018005,3.3524,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,3.0,0.0,0.0,48.5707,36.0,6.0,10.0,0.666666666666667,122.105997085571,1.1013,7.11111111111111,1.0,5.53086419753086,5.0,0.0,6.0,4.44,9.0,0.0
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,2.0,0.0,51.196,76.0,0.0,10.5155555555556,0.0,184.113996505737,-1.0293,3.53875236294896,0.0,1.45454545454545,5.0,3.0,6.0,61.82,15.0,6.0
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,23.9564,20.0,0.0,5.0,0.0,62.0509986877441,0.3224,1.0,0.0,0.0,1.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,0.0,0.0,45.0907,44.0,2.0,8.1,0.2,122.105997085571,0.3311,4.0,1.0,3.11111111111111,5.0,0.0,6.0,4.44,10.0,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,1.0,0.0,30.714,38.0,0.0,6.125,0.0,102.071997642517,1.5998,2.08264462809917,0.0,1.25,3.0,1.0,4.0,26.03,8.0,2.0
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0,2.0,0.0,55.882,66.0,3.0,10.5155555555556,0.2,172.14599609375,2.2618,5.77777777777778,0.0,3.59183673469388,8.0,2.0,9.0,25.78,15.0,2.0
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,0.0,0.0,35.97,34.0,4.0,9.0,0.5,116.074996948242,1.2917,4.83950617283951,0.0,4.5,5.0,2.0,6.0,26.3,8.0,2.0
-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%2Fs1,3.0,0.0,0.0,87.3455,124.0,2.0,16.84375,0.0833333333333333,272.217992782593,3.5702,5.81717451523546,0.0,2.60631001371742,9.0,1.0,10.0,40.13,24.0,2.0
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,1.0,0.0,27.5185,30.0,0.0,5.14285714285714,0.0,88.068998336792,0.2165,2.34375,2.0,1.5,3.0,0.0,4.0,21.05,7.0,0.0
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,0.0,17.2828,10.0,1.0,4.0,0.333333333333333,52.0319986343384,0.1647,3.0,1.0,4.0,2.0,1.0,3.0,20.23,3.0,1.0
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0,1.0,0.0,28.952,34.0,0.0,6.125,0.0,100.079998016357,0.95328,3.11111111111111,0.0,1.8,4.0,2.0,5.0,36.68,8.0,2.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,0.0,0.0,31.8295,34.0,1.0,6.125,0.125,100.0759973526,1.4991,3.11111111111111,0.0,1.8,4.0,1.0,5.0,17.07,8.0,1.0
-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%29,1.0,1.0,1.0,57.6008,68.0,2.0,12.0714285714286,0.142857142857143,248.014995574951,1.9908,4.68,1.0,2.34319526627219,6.0,3.0,7.0,55.12,14.0,4.0
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,3.0,0.0,0.0,30.136,26.0,2.0,7.0,0.333333333333333,88.0649976730347,1.6215,3.06122448979592,0.0,6.0,3.0,1.0,4.0,17.07,6.0,1.0
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0,1.0,0.0,38.564,40.0,1.0,7.11111111111111,0.111111111111111,112.090997695923,1.1476,3.2396694214876,0.0,2.0,4.0,2.0,5.0,16.13,9.0,2.0
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,0.0,1.0,65.7389,80.0,2.0,12.4567474048443,0.117647058823529,221.601994514465,3.1532,5.55765595463138,1.0,3.02972651605232,8.0,2.0,9.0,43.09,17.0,2.0
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,0.0,0.0,36.4465,40.0,1.0,7.11111111111111,0.111111111111111,112.086997032166,1.8892,3.2396694214876,0.0,2.0,4.0,1.0,5.0,17.07,9.0,1.0
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,4.0,0.0,0.0,47.141,30.0,6.0,9.0,0.75,128.154998779297,3.3198,8.0,0.0,8.0,7.0,1.0,8.0,25.3,8.0,1.0
-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%2Fs1,7.0,0.0,0.0,45.2358,66.0,0.0,7.63888888888889,0.0,136.108996391296,2.1935,1.83673469387755,1.0,0.665972944849116,3.0,1.0,4.0,20.23,12.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,4.0,0.0,0.0,30.136,24.0,3.0,7.0,0.5,88.0649976730347,1.6215,4.16666666666667,0.0,3.84,4.0,1.0,5.0,17.07,6.0,1.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,4.0,0.0,0.0,40.635,30.0,6.0,9.0,0.75,112.086997032166,2.6032,8.0,0.0,8.0,7.0,1.0,8.0,9.23,8.0,1.0
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,0.0,0.0,42.4515,50.0,2.0,9.09090909090909,0.181818181818182,142.09299659729,1.5786,4.13265306122449,2.0,2.21453287197232,4.0,3.0,5.0,53.31,11.0,3.0
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,0.0,0.0,56.1518,58.0,4.0,11.0769230769231,0.307692307692308,162.126996040344,1.8136,5.671875,1.0,3.32409972299169,6.0,2.0,7.0,23.47,13.0,2.0
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,3.0,25.964,20.0,0.0,5.0,0.0,130.380996704102,2.3765,1.0,0.0,0.0,1.0,0.0,2.0,0.0,4.0,0.0
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,0.0,0.0,54.6228,68.0,2.0,10.5155555555556,0.133333333333333,176.129995346069,3.1845,5.18559556786704,1.0,3.27272727272727,8.0,2.0,9.0,29.46,15.0,2.0
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,3.0,0.0,0.0,28.092,30.0,0.0,5.14285714285714,0.0,88.0649976730347,1.5196,2.34375,0.0,1.5,3.0,1.0,4.0,17.07,7.0,1.0
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,4.0,0.0,1.0,37.936,22.0,4.0,7.0,0.666666666666667,151.969997406006,2.9616,6.0,0.0,6.0,5.0,0.0,6.0,0.0,6.0,0.0
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,4.0,0.0,0.0,34.753,30.0,3.0,8.0,0.428571428571429,100.0759973526,2.0116,3.9375,0.0,7.2,4.0,1.0,5.0,17.07,7.0,1.0
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,0.0,0.0,48.9607,42.0,6.0,11.0,0.6,138.104996681213,0.2803,6.69421487603306,1.0,6.4,6.0,1.0,7.0,21.51,10.0,1.0
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,6.0,0.0,0.0,67.9344,64.0,7.0,13.0666666666667,0.466666666666667,182.160995483398,4.1718,8.18685121107266,1.0,6.22222222222222,11.0,1.0,12.0,26.02,15.0,1.0
-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.%2Fs1,0.0,5.0,0.0,88.9521,164.0,0.0,14.9843912591051,0.0,312.242992401123,2.3096,4.88119953863898,1.0,1.6077508650519,7.0,3.0,8.0,33.98,31.0,3.0
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,0.0,0.0,51.4855,64.0,4.0,12.0714285714286,0.285714285714286,184.105995178223,1.5249,5.77777777777778,0.0,2.75,6.0,4.0,7.0,44.76,14.0,4.0
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,6.0,0.0,0.0,48.2378,38.0,5.0,11.0,0.5,136.108996391296,2.3426,10.0,1.0,10.0,9.0,1.0,10.0,20.23,10.0,1.0
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,58.355,72.0,6.0,14.0625,0.375,208.127994537354,2.04,7.35,0.0,4.0768,8.0,4.0,9.0,52.6,16.0,4.0
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,0.0,1.0,31.137,36.0,0.0,6.125,0.0,103.074996948242,2.1341,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,0.0,2.0,40.8744,42.0,0.0,7.11111111111111,0.0,156.978996276855,2.5756,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,26.02,9.0,1.0
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,1.0,50.2785,62.0,2.0,11.0769230769231,0.153846153846154,193.544995307922,2.974,4.48148148148148,0.0,2.72108843537415,5.0,3.0,6.0,62.89,13.0,1.0
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,0.0,0.0,48.4984,62.0,2.0,11.0769230769231,0.153846153846154,178.082996368408,2.1316,4.48148148148148,1.0,2.72108843537415,5.0,5.0,6.0,117.66,13.0,1.0
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,3.0,13.1408,24.0,1.0,6.0,0.2,97.0149965286255,0.541,1.63265306122449,1.0,5.33333333333333,2.0,1.0,3.0,20.23,5.0,1.0
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,0.0,0.0,32.8368,34.0,4.0,9.0,0.5,120.062996864319,0.0963999999999998,4.83950617283951,1.0,5.87755102040816,5.0,3.0,6.0,46.53,8.0,3.0
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,7.0,0.0,0.0,47.8821,34.0,7.0,10.0,0.777777777777778,122.105997085571,1.9789,9.0,1.0,9.14285714285714,8.0,0.0,9.0,27.64,9.0,0.0
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,0.0,5.0,31.6195,64.0,1.0,11.0769230769231,0.0769230769230769,195.065993309021,2.1946,4.02216066481994,0.0,1.77514792899408,5.0,1.0,6.0,17.07,13.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,4.0,0.0,0.0,30.206,22.0,4.0,7.0,0.666666666666667,88.0649976730347,1.7656,6.0,0.0,6.0,5.0,1.0,6.0,17.07,6.0,1.0
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,1.0,0.0,61.4688,84.0,2.0,12.4567474048443,0.117647058823529,206.135994911194,2.3227,4.704,1.0,2.83111111111111,7.0,4.0,8.0,51.05,17.0,4.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.0,0.0,0.0,25.1865,20.0,1.0,6.0,0.2,78.0499982833862,1.2465,3.2,1.0,3.0,3.0,2.0,4.0,32.59,5.0,2.0
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,39.546,44.0,2.0,8.1,0.2,128.085996627808,1.7038,4.0,0.0,2.28571428571429,6.0,2.0,7.0,18.46,10.0,2.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,11.738,6.0,0.0,3.0,0.0,40.0209989547729,0.2052,2.0,0.0,0.0,1.0,1.0,2.0,17.07,2.0,1.0
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0,1.0,0.0,43.0357,52.0,0.0,6.69421487603306,0.0,122.105997085571,2.4763,2.56,1.0,1.12,4.0,0.0,5.0,15.79,11.0,0.0
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,0.0,0.0,21.7651,14.0,2.0,5.0,0.5,66.0389986038208,-1.1253,4.0,1.0,4.0,3.0,1.0,4.0,36.87,4.0,1.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,0.0,40.769,40.0,1.0,7.11111111111111,0.111111111111111,110.094997406006,1.7526,3.2396694214876,0.0,2.0,4.0,1.0,5.0,3.24,9.0,1.0
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.0,1.0,0.0,28.182,32.0,0.0,5.14285714285714,0.0,88.0649976730347,1.8964,1.85185185185185,0.0,1.18518518518519,3.0,0.0,4.0,13.14,7.0,1.0
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,0.0,0.0,51.356,68.0,0.0,7.40816326530612,0.0,144.131996154785,2.9384,2.75,0.0,1.07015457788347,4.0,0.0,5.0,0.0,14.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,3.0,0.0,0.0,29.3441,24.0,1.0,6.0,0.2,74.0619983673096,0.2744,1.63265306122449,1.0,5.33333333333333,2.0,0.0,3.0,27.64,5.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,0.0,0.0,37.5808,42.0,0.0,7.11111111111111,0.0,112.086997032166,2.009,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,20.23,9.0,1.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,2.0,26.035,16.0,1.0,5.0,0.25,106.938997268677,1.8525,2.25,0.0,4.0,2.0,0.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,28.974,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.39,2.34375,0.0,1.5,3.0,1.0,4.0,12.89,7.0,1.0
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,0.0,21.9476,18.0,0.0,6.0,0.0,80.0419979095459,-1.0256,5.0,2.0,5.33333333333333,4.0,2.0,5.0,40.46,5.0,2.0
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,2.0,0.0,0.0,25.589,20.0,2.0,6.0,0.4,76.0539979934692,1.3755,3.2,0.0,5.33333333333333,3.0,1.0,4.0,17.07,5.0,1.0
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,0.0,0.0,46.1565,50.0,2.0,9.09090909090909,0.181818181818182,138.104996681213,1.5651,4.13265306122449,0.0,2.5,6.0,2.0,7.0,20.31,11.0,2.0
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,0.0,6.0,18.1168,48.0,2.0,10.0,0.222222222222222,166.019993782043,1.4719,2.56,1.0,3.11111111111111,3.0,1.0,4.0,20.23,9.0,1.0
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,0.0,4.0,67.632,56.0,2.0,10.0833333333333,0.166666666666667,415.703994750977,5.2634,4.296875,0.0,2.49307479224377,4.0,0.0,5.0,0.0,12.0,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,0.0,0.0,46.0705,54.0,3.0,10.0833333333333,0.25,152.107995986938,1.8484,4.88888888888889,0.0,3.515625,6.0,2.0,7.0,34.14,12.0,2.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,0.0,1.0,35.8644,36.0,0.0,6.125,0.0,121.525997161865,1.9222,2.52,1.0,1.48760330578512,3.0,1.0,4.0,26.02,8.0,1.0
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,0.0,4.0,48.1468,54.0,0.0,9.09090909090909,0.0,229.876994132996,4.0058,3.1640625,1.0,1.6,4.0,1.0,5.0,20.23,11.0,1.0
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,2.0,0.0,30.3658,42.0,0.0,4.83950617283951,0.0,100.079998016357,-0.0782,1.75,2.0,0.8,2.0,0.0,3.0,8.88,9.0,0.0
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,0.0,3.0,59.116,74.0,2.0,13.0666666666667,0.133333333333333,270.434993743896,4.5096,4.88842975206612,0.0,2.57142857142857,5.0,4.0,6.0,91.64,15.0,0.0
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,0.0,0.0,68.5695,76.0,4.0,12.4567474048443,0.235294117647059,216.219996452332,4.0012,6.66666666666667,0.0,4.42361111111111,9.0,1.0,10.0,36.28,17.0,1.0
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,0.0,2.0,47.8015,56.0,2.0,10.0833333333333,0.166666666666667,198.991994857788,2.78,4.296875,0.0,2.49307479224377,5.0,2.0,6.0,26.3,12.0,2.0
-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%2C1-3H3,0.0,0.0,1.0,75.28,82.0,7.0,16.0555555555556,0.388888888888889,249.611993789673,2.9871,8.22684310018904,0.0,3.99583766909469,6.0,3.0,7.0,29.54,18.0,3.0
-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-1,0.0,0.0,0.0,46.008,48.0,1.0,8.1,0.1,122.105997085571,1.8833,2.93877551020408,0.0,2.28571428571429,4.0,0.0,5.0,0.0,10.0,0.0
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,3.0,66.2578,48.0,0.0,8.1,0.0,468.776995658875,3.206,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,2.0,21.44,10.0,1.0,4.0,0.333333333333333,94.9279975891113,1.464,3.0,0.0,4.0,2.0,0.0,3.0,0.0,3.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.0,42.9985,48.0,3.0,9.09090909090909,0.272727272727273,140.096996307373,1.8978,4.79289940828402,0.0,2.84444444444444,7.0,2.0,8.0,26.3,11.0,2.0
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,57.6935,68.0,2.0,10.5155555555556,0.133333333333333,192.197997093201,3.719,5.18559556786704,0.0,2.75,7.0,1.0,8.0,36.28,15.0,1.0
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,3.0,0.0,0.0,26.6108,18.0,3.0,6.0,0.6,76.0539979934692,1.1689,5.0,1.0,5.33333333333333,4.0,1.0,5.0,20.23,5.0,1.0
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,1.0,30.8124,36.0,0.0,6.125,0.0,105.070997238159,1.4079,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,0.0,0.0,28.2418,28.0,4.0,8.0,0.571428571428571,108.051997184753,-0.2921,5.14285714285714,1.0,5.0,5.0,3.0,6.0,46.53,7.0,3.0
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,0.0,5.0,30.6444,60.0,0.0,10.0833333333333,0.0,181.062994003296,1.9643,3.39506172839506,1.0,1.5625,4.0,1.0,5.0,26.02,12.0,1.0
-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-1,5.0,1.0,0.0,59.2827,82.0,5.0,15.0588235294118,0.294117647058824,220.142994880676,1.7754,6.25,1.0,2.87970615243343,7.0,4.0,8.0,85.08,17.0,5.0
-InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,0.0,2.0,69.0396,86.0,2.0,13.4320987654321,0.111111111111111,259.046993255615,3.9954,5.76,2.0,3.48444444444444,7.0,2.0,8.0,40.46,18.0,2.0
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,6.0,0.0,0.0,44.057,36.0,6.0,10.0,0.666666666666667,124.097996711731,2.9359,7.11111111111111,0.0,7.0,7.0,1.0,8.0,17.07,9.0,1.0
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,1.0,42.907,48.0,6.0,12.0,0.545454545454545,183.525995254517,0.72,6.50887573964497,0.0,4.59183673469388,7.0,4.0,8.0,52.6,11.0,4.0
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,3.0,36.5878,38.0,1.0,8.0,0.142857142857143,170.401995658875,2.1275,1.75,1.0,2.22222222222222,2.0,1.0,3.0,20.23,7.0,1.0
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,0.0,1.0,66.79,84.0,3.0,13.4320987654321,0.166666666666667,241.588994026184,4.5637,6.25,0.0,3.72889417360285,8.0,3.0,9.0,55.05,18.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,2.0,0.0,0.0,31.1118,24.0,3.0,7.0,0.5,88.0649976730347,1.3334,4.16666666666667,1.0,3.84,4.0,1.0,5.0,20.23,6.0,1.0
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,1.0,5.0,49.287,54.0,0.0,9.09090909090909,0.0,251.326993942261,4.3486,3.1640625,0.0,1.6,4.0,1.0,5.0,12.89,11.0,1.0
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,10.0,0.0,0.0,61.7331,46.0,10.0,13.0,0.833333333333333,158.138996124268,3.1492,12.0,1.0,12.0,11.0,0.0,12.0,27.64,12.0,0.0
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,0.0,2.0,44.6788,52.0,1.0,9.09090909090909,0.0909090909090909,186.980995178223,2.7076,3.6,1.0,1.97530864197531,5.0,2.0,6.0,29.46,11.0,2.0
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,0.0,0.0,42.266,42.0,6.0,11.0,0.6,144.08499622345,1.1422,6.69421487603306,0.0,6.4,7.0,3.0,8.0,35.53,10.0,3.0
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,6.0,0.0,1.0,52.334,72.0,0.0,8.59171597633136,0.0,216.01299571991,2.7751,2.07939508506616,0.0,0.73469387755102,3.0,1.0,4.0,17.07,13.0,1.0
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,1.0,1.0,1.0,37.385,34.0,1.0,6.125,0.125,167.968997001648,1.9504,3.11111111111111,0.0,1.8,4.0,1.0,5.0,9.23,8.0,1.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,17.8744,12.0,0.0,4.0,0.0,52.0359992980957,-0.5783,1.33333333333333,1.0,0.0,1.0,2.0,2.0,29.26,3.0,2.0
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,0.0,0.0,44.8458,52.0,1.0,9.09090909090909,0.0909090909090909,136.108996391296,1.5273,3.6,1.0,2.21453287197232,5.0,1.0,6.0,20.23,11.0,1.0
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,4.0,0.0,0.0,60.968,62.0,11.0,16.0,0.733333333333333,208.127994537354,2.4532,11.484375,0.0,11.3244444444444,12.0,4.0,13.0,52.6,15.0,4.0
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,0.0,0.0,58.3455,72.0,3.0,11.484375,0.1875,188.140995025635,3.2914,5.915,0.0,3.5,9.0,2.0,10.0,26.3,16.0,2.0
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,7.0,0.0,0.0,43.6865,40.0,7.0,11.0,0.7,140.096996307373,1.4869,8.1,0.0,10.0,8.0,1.0,9.0,40.13,10.0,2.0
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,1.0,0.0,27.1522,30.0,0.0,5.14285714285714,0.0,88.068998336792,0.6537,2.34375,2.0,1.5,3.0,0.0,4.0,33.22,7.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,34.6588,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,1.4008,3.2396694214876,1.0,2.0,5.0,2.0,6.0,29.46,9.0,2.0
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,0.0,0.0,61.087,72.0,3.0,11.484375,0.1875,186.148995399475,2.9811,5.915,0.0,2.98224852071006,7.0,2.0,8.0,20.31,16.0,1.0
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,1.0,0.0,33.0877,38.0,2.0,7.11111111111111,0.222222222222222,118.070997238159,-0.537,3.92,2.0,2.3801652892562,5.0,2.0,6.0,33.9,9.0,2.0
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,25.1414,14.0,2.0,5.0,0.5,62.0509986877441,-0.4104,4.0,1.0,4.0,3.0,0.0,4.0,16.61,4.0,0.0
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,1.0,22.4008,16.0,1.0,5.0,0.25,87.4849977493286,0.606,2.25,1.0,4.0,2.0,1.0,3.0,20.23,4.0,1.0
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,0.0,0.0,55.867,58.0,3.0,11.0769230769231,0.230769230769231,162.126996040344,1.9647,5.671875,0.0,3.7037037037037,8.0,2.0,9.0,20.31,13.0,2.0
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,7.0,0.0,0.0,43.606,34.0,6.0,10.0,0.666666666666667,122.105997085571,3.26058,9.0,0.0,9.14285714285714,8.0,1.0,9.0,23.79,9.0,1.0
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,2.0,0.0,2.0,37.75,36.0,0.0,6.125,0.0,142.971996307373,2.7752,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,0.0,0.0,43.5046,50.0,1.0,9.09090909090909,0.0909090909090909,142.09299659729,2.0001,4.13265306122449,2.0,3.26530612244898,6.0,3.0,7.0,52.82,11.0,3.0
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,1.0,0.0,2.0,35.291,22.0,4.0,7.0,0.666666666666667,130.960996627808,2.6343,6.0,0.0,6.0,5.0,0.0,6.0,0.0,6.0,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,2.0,30.558,20.0,2.0,6.0,0.4,118.949996948242,2.0186,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,1.0,1.0,30.9118,36.0,0.0,6.125,0.0,125.513997077942,1.4406,2.52,1.0,1.8,4.0,2.0,5.0,33.12,8.0,2.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,0.0,0.0,20.5358,14.0,1.0,5.0,0.25,64.0429983139038,0.00199999999999995,4.0,1.0,4.0,3.0,1.0,4.0,20.23,4.0,1.0
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,1.0,1.0,33.984,36.0,0.0,6.125,0.0,121.525997161865,2.0434,2.52,0.0,1.8,3.0,1.0,4.0,12.89,8.0,1.0
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,1.0,0.0,41.743,50.0,0.0,6.69421487603306,0.0,122.105997085571,2.2348,2.93877551020408,0.0,1.38271604938272,4.0,1.0,5.0,12.89,11.0,1.0
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,0.0,0.0,46.8068,54.0,1.0,9.09090909090909,0.0909090909090909,136.108996391296,2.6897,3.1640625,1.0,2.5,5.0,1.0,6.0,20.23,11.0,1.0
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,33.126,32.0,5.0,9.0,0.625,120.062996864319,0.586,6.125,0.0,8.0,6.0,3.0,7.0,35.53,8.0,3.0
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,0.0,0.0,40.3119,46.0,1.0,8.1,0.1,128.089997291565,1.1522,3.40828402366864,3.0,1.99111111111111,4.0,3.0,5.0,70.1,10.0,3.0
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,0.0,0.0,61.0045,68.0,6.0,13.0666666666667,0.4,211.091996192932,3.4527,6.55401662049861,0.0,4.57142857142857,7.0,3.0,8.0,45.34,15.0,3.0
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,31.357,26.0,2.0,7.0,0.333333333333333,88.0649976730347,1.8198,3.06122448979592,0.0,6.0,3.0,1.0,4.0,9.23,6.0,1.0
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,1.0,0.0,34.4645,44.0,2.0,8.1,0.2,130.081996917725,-1.276,4.0,0.0,3.11111111111111,5.0,1.0,6.0,44.01,10.0,2.0
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,2.0,26.057,14.0,2.0,5.0,0.5,106.938997268677,1.8541,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,0.0,0.0,36.9288,46.0,1.0,8.1,0.1,134.069996833801,1.8236,3.40828402366864,1.0,1.99111111111111,4.0,3.0,5.0,66.05,10.0,1.0
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,4.0,0.0,0.0,34.823,28.0,4.0,8.0,0.571428571428571,100.0759973526,2.1557,5.14285714285714,0.0,7.2,5.0,1.0,6.0,17.07,7.0,1.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,2.0,36.462,36.0,0.0,6.125,0.0,142.971996307373,2.9934,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,2.0,0.0,0.0,21.9938,14.0,2.0,5.0,0.5,64.0429983139038,0.7788,4.0,1.0,4.0,3.0,1.0,4.0,20.23,4.0,1.0
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,0.0,0.0,35.1591,46.0,1.0,8.1,0.1,132.073996543884,0.9103,3.40828402366864,2.0,1.99111111111111,5.0,3.0,6.0,57.53,10.0,3.0
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,2.0,0.0,0.0,25.589,20.0,2.0,6.0,0.4,76.0539979934692,1.3755,3.2,0.0,3.0,3.0,1.0,4.0,17.07,5.0,1.0
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,3.0,0.0,1.0,53.6088,56.0,4.0,11.0769230769231,0.307692307692308,189.556995391846,2.4885,6.45333333333333,1.0,4.6875,8.0,3.0,9.0,41.82,13.0,3.0
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,0.0,1.0,31.7875,40.0,1.0,7.11111111111111,0.111111111111111,119.073996543884,1.6382,3.2396694214876,0.0,1.70414201183432,4.0,1.0,5.0,17.07,9.0,1.0
-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%2C1H3,8.0,0.0,0.0,77.1684,72.0,9.0,15.0588235294118,0.529411764705882,206.182994842529,4.952,9.97229916897507,1.0,7.84,13.0,1.0,14.0,26.02,17.0,1.0
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,0.0,36.042,36.0,3.0,9.0,0.375,116.074996948242,1.5141,3.92,0.0,4.5,4.0,2.0,5.0,26.3,8.0,2.0
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,35.916,36.0,0.0,6.125,0.0,96.0879974365234,2.3034,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,0.0,0.0,45.1287,42.0,3.0,8.1,0.3,122.105997085571,2.2845,4.7603305785124,1.0,3.11111111111111,6.0,1.0,7.0,12.03,10.0,1.0
-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%29,0.0,0.0,0.0,58.8218,68.0,4.0,13.0666666666667,0.266666666666667,194.124995231628,2.3964,6.55401662049861,1.0,4.57142857142857,7.0,4.0,8.0,51.05,15.0,4.0
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,6.0,0.0,0.0,44.057,36.0,6.0,10.0,0.666666666666667,124.097996711731,2.9359,7.11111111111111,0.0,9.14285714285714,7.0,1.0,8.0,17.07,9.0,1.0
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,0.0,1.0,35.9467,40.0,1.0,7.11111111111111,0.111111111111111,117.081996917725,1.8674,3.2396694214876,1.0,2.0,5.0,1.0,6.0,12.03,9.0,1.0
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,6.0,0.0,0.0,40.4618,30.0,6.0,9.0,0.75,112.086997032166,2.3392,8.0,1.0,8.0,7.0,1.0,8.0,20.23,8.0,1.0
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,0.0,3.0,36.159,58.0,1.0,10.0833333333333,0.0833333333333333,167.088994979858,2.57708,3.80622837370242,0.0,2.49307479224377,4.0,1.0,5.0,23.79,12.0,1.0
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,45.198,44.0,2.0,8.1,0.2,120.109996795654,2.8114,4.0,0.0,2.28571428571429,5.0,0.0,6.0,0.0,10.0,0.0
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,0.0,3.0,41.472,42.0,0.0,7.11111111111111,0.0,178.424995422363,3.6468,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,50.003,48.0,3.0,9.09090909090909,0.272727272727273,134.116996765137,2.5328,4.79289940828402,0.0,2.5,5.0,1.0,6.0,3.24,11.0,1.0
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,0.0,0.0,35.9887,34.0,1.0,6.125,0.125,98.0839977264404,1.7283,3.11111111111111,1.0,1.8,4.0,1.0,5.0,12.03,8.0,1.0
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,0.0,0.0,25.979,26.0,2.0,7.0,0.333333333333333,92.0529975891113,0.5545,3.06122448979592,0.0,6.0,3.0,2.0,4.0,34.14,6.0,2.0
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,0.0,0.0,39.6764,46.0,1.0,8.1,0.1,132.077997207642,1.7002,3.40828402366864,1.0,2.28571428571429,5.0,3.0,6.0,71.84,10.0,1.0
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,4.0,0.0,0.0,34.0311,22.0,4.0,7.0,0.666666666666667,86.072998046875,0.8086,6.0,1.0,6.0,5.0,0.0,6.0,27.64,6.0,0.0
-InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,10.0,0.0,0.0,87.5935,126.0,2.0,16.84375,0.0833333333333333,272.217992782593,3.8715,5.52268244575937,0.0,2.51239669421488,9.0,1.0,10.0,40.13,24.0,2.0
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,0.0,4.0,49.8116,60.0,0.0,10.0833333333333,0.0,245.875993728638,3.7114,3.39506172839506,2.0,1.5625,4.0,2.0,5.0,40.46,12.0,2.0
-InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,62.0294,64.0,5.0,12.0714285714286,0.357142857142857,170.149995803833,3.0631,5.77777777777778,0.0,3.27272727272727,6.0,0.0,7.0,0.0,14.0,0.0
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,3.0,0.0,0.0,29.971,38.0,0.0,3.9375,0.0,84.076997756958,1.9725,1.2396694214876,0.0,0.489795918367347,2.0,0.0,3.0,0.0,8.0,0.0
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,2.0,0.0,0.0,37.907,22.0,4.0,7.0,0.666666666666667,104.132999420166,2.5396,6.0,0.0,6.0,5.0,1.0,6.0,25.3,6.0,1.0
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,0.0,17.69,16.0,1.0,5.0,0.25,68.0309982299805,0.1793,2.25,0.0,4.0,2.0,2.0,3.0,26.3,4.0,2.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,0.0,42.3178,48.0,0.0,8.1,0.0,124.097996711731,2.3174,2.93877551020408,1.0,1.55017301038062,4.0,1.0,5.0,20.23,10.0,1.0
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,0.0,0.0,25.1308,20.0,1.0,6.0,0.2,76.0539979934692,0.3905,3.2,1.0,5.33333333333333,3.0,1.0,4.0,20.23,5.0,1.0
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,0.0,25.519,20.0,2.0,6.0,0.4,76.0539979934692,1.2314,3.2,0.0,3.0,3.0,1.0,4.0,17.07,5.0,1.0
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,0.0,0.0,43.7819,56.0,2.0,10.0833333333333,0.166666666666667,160.087996482849,1.2169,4.296875,1.0,2.77777777777778,6.0,4.0,7.0,88.91,12.0,2.0
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,0.0,0.0,40.2324,40.0,1.0,7.11111111111111,0.111111111111111,110.094997406006,1.8312,3.2396694214876,1.0,2.0,5.0,1.0,6.0,26.02,9.0,1.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,1.0,0.0,0.0,31.1338,22.0,3.0,7.0,0.5,88.0649976730347,1.335,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,0.0,1.0,87.53,82.0,8.0,16.0555555555556,0.444444444444444,326.746999740601,6.0709,8.22684310018904,0.0,6.144,10.0,5.0,11.0,110.96,18.0,5.0
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0,0.0,28.1068,30.0,0.0,5.14285714285714,0.0,88.0649976730347,1.3922,2.34375,1.0,1.5,3.0,1.0,4.0,20.23,7.0,1.0
-InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,0.0,0.0,72.4768,68.0,7.0,16.0,0.466666666666667,196.163994789124,4.3963,8.14404432132964,1.0,9.953125,10.0,1.0,11.0,20.23,15.0,1.0
-InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,0.0,1.0,0.0,62.0055,86.0,3.0,13.4320987654321,0.166666666666667,238.202996253967,1.5718,5.76,0.0,4.0,8.0,3.0,9.0,87.18,18.0,3.0
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.0,29.628,22.0,1.0,6.0,0.2,72.0659980773926,2.1386,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,1.0,0.0,21.24,26.0,0.0,4.16666666666667,0.0,78.0499982833862,0.983,1.63265306122449,0.0,0.979591836734694,2.0,1.0,3.0,26.03,6.0,2.0
-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%2C1-4H3,0.0,0.0,0.0,75.2214,84.0,9.0,17.0526315789474,0.473684210526316,246.156993865967,0.812299999999999,9.8336483931947,1.0,5.47919143876338,11.0,4.0,12.0,53.53,19.0,4.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,0.0,0.0,40.6515,50.0,2.0,9.09090909090909,0.181818181818182,146.080996513367,1.9305,4.13265306122449,0.0,2.5,6.0,3.0,7.0,62.89,11.0,1.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.0,35.82,34.0,1.0,6.125,0.125,96.0879974365234,2.249,3.11111111111111,0.0,1.8,4.0,0.0,5.0,0.0,8.0,0.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,1.0,0.0,0.0,31.1338,22.0,3.0,7.0,0.5,88.0649976730347,1.335,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,1.0,1.0,35.1369,34.0,2.0,6.125,0.25,121.525997161865,1.4731,3.11111111111111,1.0,1.8,4.0,0.0,5.0,4.44,8.0,0.0
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,0.0,21.5699,16.0,1.0,5.0,0.25,66.0389986038208,-1.3909,2.25,2.0,4.0,2.0,1.0,3.0,47.87,4.0,1.0
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,38.862,30.0,1.0,8.0,0.142857142857143,96.0879974365234,2.9188,3.9375,0.0,7.2,4.0,0.0,5.0,0.0,7.0,0.0
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,0.0,2.0,39.7916,48.0,0.0,8.1,0.0,174.969995498657,2.4046,2.93877551020408,2.0,1.75,4.0,2.0,5.0,40.46,10.0,2.0
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,0.0,0.0,45.3427,44.0,2.0,8.1,0.2,122.105997085571,2.4268,4.0,1.0,2.6508875739645,5.0,1.0,6.0,12.03,10.0,1.0
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,6.0,0.0,0.0,70.202,70.0,13.0,18.0,0.764705882352941,232.149993896484,3.2334,13.4320987654321,0.0,13.2871972318339,14.0,4.0,15.0,52.6,17.0,4.0
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,0.0,15.843,14.0,0.0,5.0,0.0,64.0469989776611,0.42366,4.0,0.0,4.0,3.0,2.0,4.0,47.58,4.0,2.0
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,7.0,0.0,0.0,42.052,66.0,0.0,6.50887573964497,0.0,136.108996391296,2.0116,2.025,0.0,0.816326530612245,4.0,1.0,5.0,17.07,13.0,1.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,0.0,1.0,40.274,46.0,1.0,8.1,0.1,153.523996353149,2.7714,3.40828402366864,0.0,2.28571428571429,4.0,2.0,5.0,45.82,10.0,0.0
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,0.0,1.0,44.6864,52.0,1.0,9.09090909090909,0.0909090909090909,167.530996322632,2.3536,3.6,1.0,2.21453287197232,5.0,3.0,6.0,71.84,11.0,1.0
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,0.0,15.9525,10.0,0.0,4.0,0.0,54.0279989242554,0.4663,3.0,1.0,4.0,2.0,2.0,3.0,32.59,3.0,2.0
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,0.0,1.0,38.5043,46.0,1.0,8.1,0.1,151.527996063232,1.8581,3.40828402366864,1.0,1.99111111111111,4.0,2.0,5.0,37.3,10.0,2.0
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,8.0,0.0,0.0,52.4991,38.0,8.0,11.0,0.8,134.116996765137,2.369,10.0,1.0,10.0,9.0,0.0,10.0,27.64,10.0,0.0
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,4.0,0.0,0.0,38.9818,32.0,4.0,9.0,0.5,112.086997032166,1.5608,6.125,1.0,5.87755102040816,6.0,1.0,7.0,20.23,8.0,1.0
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,11.0,0.0,0.0,66.3501,50.0,11.0,14.0,0.846153846153846,170.149995803833,3.5393,13.0,1.0,13.0909090909091,12.0,0.0,13.0,27.64,13.0,0.0
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,0.0,0.0,61.78,78.0,3.0,12.4567474048443,0.176470588235294,206.135994911194,3.9103,6.07438016528926,0.0,3.76923076923077,9.0,3.0,10.0,55.05,17.0,1.0
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,0.0,0.0,29.7478,28.0,1.0,7.0,0.166666666666667,88.0649976730347,0.7806,2.34375,1.0,2.66666666666667,3.0,1.0,4.0,20.23,6.0,1.0
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,2.0,0.0,0.0,24.7971,14.0,2.0,5.0,0.5,62.0509986877441,0.0284,4.0,1.0,4.0,3.0,0.0,4.0,27.64,4.0,0.0
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,2.0,41.842,36.0,0.0,6.125,0.0,231.873996734619,3.2116,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,45.848,12.0,0.0,4.0,0.0,392.722997665405,2.575,1.33333333333333,0.0,0.0,1.0,0.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,2.0,25.8495,22.0,1.0,6.0,0.2,124.933997154236,1.3254,2.22222222222222,2.0,3.0,2.0,2.0,3.0,44.08,5.0,2.0
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,31.2876,36.0,0.0,6.125,0.0,102.071997642517,0.9262,2.52,1.0,1.8,3.0,1.0,4.0,25.84,8.0,1.0
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,4.0,0.0,0.0,43.1731,42.0,2.0,9.0,0.25,110.094997406006,1.4431,2.31952662721893,1.0,8.0,3.0,0.0,4.0,27.64,8.0,0.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,0.0,0.0,40.0463,50.0,2.0,9.09090909090909,0.181818181818182,144.08499622345,1.2133,4.13265306122449,1.0,2.21453287197232,5.0,3.0,6.0,46.53,11.0,3.0
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0,1.0,46.9698,50.0,1.0,9.09090909090909,0.0909090909090909,161.546996116638,2.8662,4.13265306122449,1.0,2.21453287197232,5.0,2.0,6.0,32.59,11.0,2.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,0.0,40.653,42.0,0.0,7.11111111111111,0.0,108.098997116089,2.6118,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,2.0,0.0,0.0,35.994,34.0,4.0,9.0,0.5,116.074996948242,1.3716,4.83950617283951,0.0,5.87755102040816,5.0,2.0,6.0,26.3,8.0,2.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,4.0,0.0,0.0,40.775,36.0,6.0,10.0,0.666666666666667,128.085996627808,2.1298,7.11111111111111,0.0,9.14285714285714,7.0,2.0,8.0,26.3,9.0,2.0
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,0.0,0.0,44.086,56.0,2.0,10.0833333333333,0.166666666666667,164.075996398926,2.5494,4.296875,0.0,2.77777777777778,6.0,4.0,7.0,91.64,12.0,0.0
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,2.0,32.205,14.0,2.0,5.0,0.5,195.840997695923,2.1663,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,1.0,0.0,34.2415,40.0,1.0,7.11111111111111,0.111111111111111,114.082997322083,1.2842,3.2396694214876,0.0,2.0,4.0,2.0,5.0,29.96,9.0,2.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.0,0.0,18.708,20.0,0.0,3.2,0.0,64.0429983139038,1.2796,1.44,0.0,0.64,1.0,0.0,2.0,13.14,5.0,1.0
-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%2C1-2H3,4.0,0.0,0.0,76.823,88.0,10.0,18.05,0.5,256.171993255615,3.6004,10.6875,0.0,7.02551020408163,14.0,4.0,15.0,52.6,20.0,4.0
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,0.0,0.0,42.4965,54.0,2.0,10.0833333333333,0.166666666666667,154.103996276855,1.34488,4.88888888888889,0.0,2.77777777777778,7.0,3.0,8.0,50.09,12.0,3.0
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,0.0,0.0,52.905,66.0,9.0,16.0,0.6,218.099994659424,1.7579,9.07407407407407,0.0,5.77777777777778,7.0,7.0,8.0,82.14,15.0,7.0
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,0.0,4.0,35.8144,60.0,1.0,10.0833333333333,0.0833333333333333,174.075994491577,2.4267,3.39506172839506,1.0,2.49307479224377,4.0,1.0,5.0,26.02,12.0,1.0
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,0.0,2.0,45.9195,52.0,1.0,9.09090909090909,0.0909090909090909,184.988995552063,2.8768,3.6,2.0,2.21453287197232,5.0,2.0,6.0,44.08,11.0,2.0
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.0,0.0,0.0,20.1801,10.0,1.0,4.0,0.333333333333333,50.0399990081787,-0.3617,3.0,1.0,4.0,2.0,0.0,3.0,27.64,3.0,0.0
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,0.0,1.0,37.8538,42.0,0.0,7.11111111111111,0.0,135.52899646759,2.354,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,20.23,9.0,1.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,0.0,0.0,41.3412,52.0,1.0,9.09090909090909,0.0909090909090909,148.076996803284,1.4058,3.6,2.0,2.21453287197232,4.0,4.0,5.0,92.07,11.0,2.0
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,0.0,16.9749,10.0,1.0,4.0,0.333333333333333,54.0279989242554,-1.7794,3.0,2.0,4.0,2.0,1.0,3.0,47.87,3.0,1.0
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,0.0,0.0,51.0608,56.0,3.0,10.0833333333333,0.25,148.119996070862,2.3901,4.296875,1.0,4.59183673469388,6.0,1.0,7.0,20.23,12.0,1.0
-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%2C1-2H3,4.0,0.0,0.0,60.874,62.0,10.0,16.0,0.666666666666667,208.127994537354,2.2292,11.484375,0.0,11.3244444444444,12.0,4.0,13.0,52.6,15.0,4.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,6.0,0.0,0.0,70.1865,68.0,12.0,17.0,0.75,239.10199546814,4.5446,11.1111111111111,0.0,9.679012345679,9.0,4.0,10.0,54.57,16.0,4.0
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,2.0,0.0,0.0,46.845,46.0,4.0,9.09090909090909,0.363636363636364,136.108996391296,2.8655,5.625,0.0,3.78698224852071,7.0,1.0,8.0,9.23,11.0,1.0
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,0.0,2.0,59.8728,66.0,2.0,12.0714285714286,0.142857142857143,223.017994880676,3.1005,5.18559556786704,1.0,3.59183673469388,7.0,3.0,8.0,35.83,14.0,3.0
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,1.0,0.0,38.352,40.0,1.0,7.11111111111111,0.111111111111111,110.094997406006,1.9524,3.2396694214876,0.0,2.0,5.0,1.0,6.0,12.89,9.0,1.0
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,2.0,30.674,18.0,3.0,6.0,0.6,118.949996948242,2.2442,5.0,0.0,5.33333333333333,4.0,0.0,5.0,0.0,5.0,0.0
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,1.0,0.0,38.477,48.0,0.0,7.11111111111111,0.0,112.086997032166,2.354,1.74222222222222,0.0,1.70414201183432,3.0,1.0,4.0,9.23,9.0,1.0
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,0.0,24.3952,14.0,2.0,5.0,0.5,64.0469989776611,-2.1397,4.0,2.0,4.0,3.0,0.0,4.0,55.28,4.0,0.0
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,0.0,0.0,45.7508,62.0,2.0,11.0769230769231,0.153846153846154,180.074995994568,2.255,4.48148148148148,1.0,2.72108843537415,6.0,5.0,7.0,111.87,13.0,1.0
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,0.0,0.0,40.0463,50.0,2.0,9.09090909090909,0.181818181818182,144.08499622345,1.2133,4.13265306122449,1.0,1.97530864197531,5.0,3.0,6.0,46.53,11.0,3.0
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,10.0,0.0,0.0,57.457,46.0,9.0,13.0,0.75,158.138996124268,4.43088,12.0,0.0,12.0,11.0,1.0,12.0,23.79,12.0,1.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,0.0,35.264,40.0,1.0,7.11111111111111,0.111111111111111,118.070997238159,2.118,3.2396694214876,0.0,2.0,4.0,2.0,5.0,45.82,9.0,0.0
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,2.0,0.0,0.0,34.2948,34.0,1.0,8.0,0.142857142857143,100.0759973526,1.0266,2.52,1.0,2.22222222222222,3.0,1.0,4.0,20.23,7.0,1.0
-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-1,7.0,1.0,0.0,61.9617,78.0,4.0,14.0625,0.25,224.199996948242,1.7742,5.55765595463138,1.0,2.48828125,7.0,4.0,8.0,100.1,16.0,5.0
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,1.0,0.0,49.673,58.0,1.0,8.59171597633136,0.0769230769230769,146.127996444702,2.7486,4.296875,0.0,2.25,6.0,1.0,7.0,12.89,13.0,1.0
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,5.0,0.0,0.0,38.6481,26.0,5.0,8.0,0.714285714285714,98.0839977264404,1.1987,7.0,1.0,7.2,6.0,0.0,7.0,27.64,7.0,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,2.0,25.713,14.0,1.0,5.0,0.25,106.938997268677,1.9777,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,0.0,0.0,44.6633,56.0,2.0,10.0833333333333,0.166666666666667,156.095995903015,1.6034,4.296875,1.0,2.49307479224377,6.0,3.0,7.0,46.53,12.0,3.0
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,0.0,1.0,47.7463,56.0,2.0,10.0833333333333,0.166666666666667,223.988995552063,1.9758,4.296875,1.0,2.25,5.0,3.0,6.0,46.53,12.0,3.0
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,0.0,0.0,59.5073,78.0,3.0,12.4567474048443,0.176470588235294,204.139994621277,2.6114,6.07438016528926,1.0,3.49519890260631,8.0,3.0,9.0,46.53,17.0,3.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,1.0,0.0,36.214,46.0,0.0,5.76,0.0,112.086997032166,2.4328,2.31952662721893,0.0,0.996539792387543,3.0,0.0,4.0,13.14,10.0,1.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,0.0,35.5914,36.0,0.0,6.125,0.0,98.0839977264404,1.5772,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,0.0,0.0,41.1111,56.0,2.0,10.0833333333333,0.166666666666667,160.083995819092,0.8844,4.296875,2.0,2.49307479224377,6.0,4.0,7.0,66.76,12.0,4.0
-InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,0.0,0.0,61.7578,72.0,3.0,13.0666666666667,0.2,190.136995315552,2.9067,5.36507936507936,1.0,4.16528925619835,8.0,3.0,9.0,41.82,15.0,3.0
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,0.0,0.0,40.8589,46.0,1.0,8.1,0.1,126.093997001648,1.4714,3.40828402366864,1.0,2.28571428571429,4.0,2.0,5.0,43.09,10.0,2.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,0.0,0.0,46.8109,54.0,3.0,10.0833333333333,0.25,154.103996276855,1.4455,4.88888888888889,1.0,3.11418685121107,7.0,3.0,8.0,52.32,12.0,3.0
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,0.0,1.0,45.6615,56.0,2.0,10.0833333333333,0.166666666666667,181.533995628357,2.5839,4.296875,0.0,2.49307479224377,5.0,3.0,6.0,62.89,12.0,1.0
-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-1,0.0,0.0,0.0,31.459,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,0.0501,3.2396694214876,0.0,2.0,4.0,1.0,5.0,40.13,9.0,2.0
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,1.0,0.0,0.0,24.7751,16.0,1.0,5.0,0.25,62.0509986877441,0.0268000000000002,2.25,1.0,4.0,2.0,0.0,3.0,27.64,4.0,0.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,0.0,0.0,40.6515,50.0,2.0,9.09090909090909,0.181818181818182,146.080996513367,1.9305,4.13265306122449,0.0,2.21453287197232,4.0,3.0,5.0,62.89,11.0,1.0
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,0.0,2.0,41.199,42.0,0.0,7.11111111111111,0.0,154.982995986938,3.3018,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,0.0,3.0,51.4765,58.0,1.0,10.0833333333333,0.0833333333333333,218.445994377136,3.8494,3.80622837370242,0.0,2.04081632653061,5.0,1.0,6.0,17.07,12.0,1.0
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,7.0,0.0,0.0,48.674,40.0,7.0,11.0,0.7,136.108996391296,3.326,8.1,0.0,10.0,8.0,1.0,9.0,17.07,10.0,1.0
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,0.0,0.0,37.5643,46.0,1.0,8.1,0.1,130.081996917725,1.2756,3.40828402366864,3.0,1.99111111111111,4.0,3.0,5.0,64.31,10.0,3.0
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,0.0,15.9188,10.0,0.0,4.0,0.0,52.0319986343384,-0.3881,3.0,1.0,4.0,2.0,1.0,3.0,20.23,3.0,1.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,0.0,0.0,44.0633,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.5689,4.88888888888889,1.0,2.77777777777778,6.0,3.0,7.0,46.53,12.0,3.0
-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%2Fs1,11.0,0.0,0.0,91.1478,114.0,4.0,17.3553719008264,0.181818181818182,256.218993186951,5.5024,5.89387755102041,1.0,3.34710743801653,8.0,1.0,9.0,20.23,22.0,1.0
-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-1,0.0,0.0,0.0,46.008,48.0,1.0,8.1,0.1,122.105997085571,1.8833,2.93877551020408,0.0,2.28571428571429,4.0,0.0,5.0,0.0,10.0,0.0
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,1.0,0.0,36.3506,38.0,2.0,7.11111111111111,0.222222222222222,114.08699798584,-1.1714,3.92,3.0,2.3801652892562,5.0,0.0,6.0,48.69,9.0,0.0
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,6.0,49.17,42.0,1.0,10.0,0.111111111111111,260.761993408203,4.7574,4.0,0.0,3.11111111111111,4.0,0.0,5.0,0.0,9.0,0.0
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,0.0,0.0,51.052,58.0,4.0,11.0769230769231,0.307692307692308,164.118995666504,2.3059,5.671875,0.0,4.1522491349481,7.0,2.0,8.0,26.3,13.0,2.0
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,1.0,17.8058,10.0,1.0,4.0,0.333333333333333,75.4739980697632,0.2175,3.0,1.0,4.0,2.0,1.0,3.0,20.23,3.0,1.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,26.442,24.0,0.0,4.16666666666667,0.0,72.0659980773926,1.6866,2.22222222222222,0.0,1.33333333333333,2.0,0.0,3.0,0.0,6.0,0.0
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,3.0,51.2068,48.0,0.0,8.1,0.0,327.776995658875,3.6797,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,56.3165,68.0,2.0,10.5155555555556,0.133333333333333,172.141995429993,2.9176,5.18559556786704,0.0,2.75,7.0,1.0,8.0,17.07,15.0,1.0
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,4.0,0.0,0.0,40.775,36.0,6.0,10.0,0.666666666666667,128.085996627808,2.1298,7.11111111111111,0.0,7.0,7.0,2.0,8.0,26.3,9.0,2.0
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,47.097,42.0,2.0,9.0,0.25,128.154998779297,3.3166,2.31952662721893,0.0,8.0,3.0,1.0,4.0,25.3,8.0,1.0
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,0.0,0.0,53.5334,70.0,4.0,13.0666666666667,0.266666666666667,198.112995147705,0.842,5.915,1.0,3.2256,8.0,5.0,9.0,78.62,15.0,5.0
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,4.0,0.0,0.0,29.8355,28.0,4.0,8.0,0.571428571428571,104.063997268677,0.3166,5.14285714285714,0.0,7.2,5.0,1.0,6.0,40.13,7.0,2.0
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,2.0,0.0,0.0,31.2058,28.0,2.0,7.0,0.333333333333333,88.0649976730347,1.5574,2.34375,1.0,2.66666666666667,3.0,1.0,4.0,20.23,6.0,1.0
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,4.0,0.0,0.0,31.2278,22.0,4.0,7.0,0.666666666666667,88.0649976730347,1.559,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,0.0,22.307,20.0,2.0,6.0,0.4,80.0419979095459,0.5694,3.2,0.0,5.33333333333333,3.0,2.0,4.0,26.3,5.0,2.0
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.0,0.0,0.0,25.519,22.0,1.0,6.0,0.2,76.0539979934692,1.2314,2.22222222222222,0.0,3.0,2.0,1.0,3.0,17.07,5.0,1.0
-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%29,0.0,2.0,0.0,47.5849,60.0,1.0,8.59171597633136,0.0769230769230769,148.123996734619,2.0004,3.80622837370242,1.0,1.8595041322314,5.0,1.0,6.0,17.33,13.0,1.0
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,0.0,0.0,46.6035,60.0,3.0,11.0769230769231,0.230769230769231,174.090995788574,1.9046,5.0242214532872,0.0,3.0,7.0,4.0,8.0,72.12,13.0,2.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,6.0,0.0,0.0,40.3918,32.0,5.0,9.0,0.625,112.086997032166,2.1951,6.125,1.0,4.5,5.0,1.0,6.0,20.23,8.0,1.0
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,9.0,0.0,0.0,57.908,48.0,9.0,13.0,0.75,160.130995750427,4.1062,10.0833333333333,0.0,12.0,10.0,1.0,11.0,17.07,12.0,1.0
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.0,0.0,0.0,51.4238,58.0,2.0,10.0833333333333,0.166666666666667,148.119996070862,3.0798,3.80622837370242,1.0,2.49307479224377,6.0,1.0,7.0,20.23,12.0,1.0
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,0.0,1.0,46.09,44.0,2.0,8.1,0.2,143.551996231079,3.0684,4.0,0.0,2.28571428571429,5.0,0.0,6.0,0.0,10.0,0.0
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,2.0,58.2558,52.0,0.0,9.09090909090909,0.0,367.890995979309,2.47308,3.6,1.0,1.97530864197531,5.0,2.0,6.0,44.02,11.0,2.0
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,0.0,4.0,35.8144,60.0,1.0,10.0833333333333,0.0833333333333333,174.075994491577,2.4267,3.39506172839506,1.0,2.49307479224377,4.0,1.0,5.0,26.02,12.0,1.0
-InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.0,0.0,0.0,64.4568,82.0,4.0,15.0588235294118,0.235294117647059,228.11899471283,3.7685,6.25,1.0,3.48444444444444,6.0,5.0,7.0,111.87,17.0,1.0
-InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.0,1.0,0.0,45.0881,58.0,2.0,8.59171597633136,0.153846153846154,148.123996734619,0.9952,4.296875,1.0,2.49307479224377,6.0,2.0,7.0,24.39,13.0,2.0
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,0.0,19.7782,10.0,1.0,4.0,0.333333333333333,52.0359992980957,-2.5298,3.0,2.0,4.0,2.0,0.0,3.0,55.28,3.0,0.0
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,0.0,4.0,88.3816,112.0,2.0,17.3553719008264,0.0909090909090909,353.974990844727,6.0373,6.24567474048443,2.0,3.34710743801653,9.0,2.0,10.0,40.46,22.0,2.0
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,1.0,1.0,32.019,26.0,0.0,4.16666666666667,0.0,160.014999389648,2.5106,1.63265306122449,0.0,0.979591836734694,2.0,0.0,3.0,28.24,6.0,1.0
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,0.0,1.0,40.904,46.0,0.0,8.1,0.0,145.547996520996,2.52008,3.40828402366864,0.0,1.75,4.0,1.0,5.0,23.79,10.0,1.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,3.0,25.642,16.0,0.0,5.0,0.0,130.380996704102,2.5017,2.25,0.0,4.0,2.0,0.0,3.0,0.0,4.0,0.0
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,0.0,0.0,62.1218,70.0,3.0,13.0666666666667,0.2,192.132995605469,1.9836,5.915,1.0,3.8109640831758,8.0,4.0,9.0,45.06,15.0,4.0
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,3.0,77.658,86.0,6.0,16.0555555555556,0.333333333333333,339.502995491028,5.3687,6.9632,0.0,4.56599286563615,8.0,5.0,9.0,82.48,18.0,5.0
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,0.0,0.0,45.4759,50.0,2.0,9.09090909090909,0.181818181818182,138.104996681213,1.8615,4.13265306122449,1.0,2.5,6.0,2.0,7.0,43.09,11.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.0,0.0,0.0,21.9238,16.0,1.0,5.0,0.25,64.0429983139038,0.6347,2.25,1.0,4.0,2.0,1.0,3.0,20.23,4.0,1.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,2.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,1.0,0.0,24.237,24.0,0.0,4.16666666666667,0.0,74.0619983673096,1.0816,2.22222222222222,0.0,1.33333333333333,2.0,1.0,3.0,12.89,6.0,1.0
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,3.0,0.0,0.0,29.4141,18.0,3.0,6.0,0.6,74.0619983673096,0.4185,5.0,1.0,5.33333333333333,4.0,0.0,5.0,27.64,5.0,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,3.0,31.081,20.0,2.0,6.0,0.4,142.391996383667,2.0714,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,1.0,0.0,0.0,42.1018,44.0,2.0,8.1,0.2,124.097996711731,2.3447,4.0,1.0,2.6508875739645,6.0,1.0,7.0,20.23,10.0,1.0
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,0.0,1.0,56.5683,72.0,3.0,13.0666666666667,0.2,269.99399471283,2.4072,5.36507936507936,1.0,2.57142857142857,5.0,5.0,6.0,92.35,15.0,3.0
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,2.0,42.8418,52.0,0.0,9.09090909090909,0.0,184.988995552063,2.57068,3.6,1.0,1.97530864197531,5.0,2.0,6.0,44.02,11.0,2.0
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,1.0,0.0,2.0,56.4768,60.0,2.0,11.0769230769231,0.153846153846154,209.010994911194,3.9914,5.0242214532872,1.0,3.32409972299169,7.0,2.0,8.0,32.59,13.0,2.0
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,5.0,0.0,0.0,35.8448,26.0,5.0,8.0,0.714285714285714,100.0759973526,1.9491,7.0,1.0,7.2,6.0,1.0,7.0,20.23,7.0,1.0
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,0.0,0.0,48.86,68.0,0.0,9.55102040816327,0.0,164.118995666504,2.0119,3.63,0.0,1.64609053497942,5.0,2.0,6.0,34.14,14.0,2.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,0.0,2.0,36.462,36.0,0.0,6.125,0.0,142.971996307373,2.9934,2.52,0.0,1.8,3.0,0.0,4.0,0.0,8.0,0.0
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,9.0,0.0,0.0,57.1161,42.0,9.0,12.0,0.818181818181818,146.127996444702,2.7591,11.0,1.0,11.1111111111111,10.0,0.0,11.0,27.64,11.0,0.0
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,0.0,2.0,36.7975,46.0,1.0,8.1,0.1,154.526995658875,2.2916,3.40828402366864,0.0,1.75,4.0,1.0,5.0,17.07,10.0,1.0
-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-1,7.0,1.0,0.0,54.7597,78.0,4.0,14.0625,0.25,208.131995201111,1.6093,5.55765595463138,1.0,2.48828125,7.0,4.0,8.0,85.08,16.0,5.0
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,52.958,62.0,2.0,9.55102040816327,0.142857142857143,160.130995750427,3.4789,5.0242214532872,0.0,3.0,7.0,1.0,8.0,9.23,14.0,1.0
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,4.0,0.0,0.0,60.4914,60.0,6.0,12.0714285714286,0.428571428571429,174.13799571991,3.2279,7.3125,1.0,5.48096885813149,10.0,2.0,11.0,35.25,14.0,2.0
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,0.0,4.0,48.1468,54.0,0.0,9.09090909090909,0.0,229.876994132996,4.0058,3.1640625,1.0,1.6,4.0,1.0,5.0,20.23,11.0,1.0
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,37.883,42.0,6.0,11.0,0.6,148.072996139526,0.5027,6.69421487603306,0.0,6.4,7.0,4.0,8.0,52.6,10.0,4.0
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,1.0,0.0,40.0908,52.0,0.0,9.09090909090909,0.0,140.10099697113,1.27568,3.6,1.0,1.97530864197531,5.0,3.0,6.0,56.91,11.0,3.0
-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%29,7.0,1.0,0.0,56.702,78.0,4.0,14.0625,0.25,208.131995201111,1.7368,5.55765595463138,2.0,3.02972651605232,7.0,5.0,8.0,82.25,16.0,5.0
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,4.0,0.0,0.0,47.453,40.0,7.0,11.0,0.7,138.104996681213,2.045,8.1,0.0,6.4,7.0,2.0,8.0,20.31,10.0,2.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,21.347,12.0,0.0,4.0,0.0,118.369997024536,1.9864,1.33333333333333,0.0,0.0,1.0,0.0,2.0,0.0,3.0,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,57.0553,64.0,4.0,12.0714285714286,0.285714285714286,178.125995635986,2.0509,5.77777777777778,1.0,2.99432892249527,7.0,3.0,8.0,40.54,14.0,3.0
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,0.0,0.0,35.894,40.0,0.0,7.11111111111111,0.0,110.094997406006,1.86668,3.2396694214876,0.0,1.70414201183432,4.0,1.0,5.0,23.79,9.0,1.0
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,45.454,30.0,3.0,8.0,0.428571428571429,136.200000762939,3.1846,3.9375,0.0,7.2,4.0,2.0,5.0,50.6,7.0,2.0
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,0.0,0.0,35.8995,40.0,1.0,7.11111111111111,0.111111111111111,114.082997322083,1.57,3.2396694214876,2.0,2.0,4.0,2.0,5.0,44.08,9.0,2.0
-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%29,0.0,0.0,0.0,46.8109,54.0,3.0,10.0833333333333,0.25,154.103996276855,1.4455,4.88888888888889,1.0,3.11418685121107,6.0,3.0,7.0,52.32,12.0,3.0
-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%2C1-2H3,4.0,0.0,0.0,76.823,88.0,10.0,18.05,0.5,256.171993255615,3.6004,10.6875,0.0,7.02551020408163,13.0,4.0,14.0,52.6,20.0,4.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.0,0.0,23.3247,26.0,0.0,4.16666666666667,0.0,76.0579986572266,0.7181,1.63265306122449,1.0,0.979591836734694,2.0,1.0,3.0,28.68,6.0,1.0
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,1.0,0.0,33.615,34.0,1.0,6.125,0.125,98.0839977264404,1.644,3.11111111111111,0.0,1.8,4.0,1.0,5.0,12.89,8.0,1.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,4.0,30.438,22.0,0.0,6.0,0.0,165.833995819092,3.0682,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,3.0,0.0,0.0,49.671,46.0,4.0,9.09090909090909,0.363636363636364,132.12099647522,3.4193,5.625,0.0,3.78698224852071,7.0,0.0,8.0,0.0,11.0,0.0
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,32.8438,36.0,0.0,6.125,0.0,100.0759973526,1.7006,2.52,1.0,1.48760330578512,3.0,1.0,4.0,20.23,8.0,1.0
-InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,0.0,0.0,63.9197,84.0,3.0,13.4320987654321,0.166666666666667,218.146994590759,2.1936,6.25,2.0,3.72889417360285,9.0,4.0,10.0,72.55,18.0,4.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,0.0,0.0,32.8588,34.0,4.0,9.0,0.5,120.062996864319,0.0979999999999999,4.83950617283951,1.0,4.5,5.0,3.0,6.0,46.53,8.0,3.0
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,0.0,2.0,48.8943,52.0,1.0,9.09090909090909,0.0909090909090909,275.882995605469,2.7297,3.6,1.0,1.97530864197531,4.0,2.0,5.0,37.3,11.0,2.0
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,1.0,38.5544,36.0,0.0,6.125,0.0,165.976997375488,2.0313,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,4.0,30.988,22.0,1.0,6.0,0.2,165.833995819092,2.5938,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,0.0,0.0,45.506,46.0,1.0,8.1,0.1,122.105997085571,2.061,3.40828402366864,0.0,2.28571428571429,5.0,1.0,6.0,3.24,10.0,1.0
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,0.0,43.6968,38.0,3.0,10.0,0.333333333333333,152.13399887085,1.2432,5.76,1.0,5.53086419753086,6.0,5.0,7.0,79.48,9.0,5.0
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,0.0,3.0,36.8315,58.0,2.0,10.0833333333333,0.166666666666667,169.080994606018,2.5179,3.80622837370242,0.0,2.77777777777778,5.0,1.0,6.0,17.07,12.0,1.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,0.0,1.0,33.1168,36.0,0.0,6.125,0.0,123.517996788025,2.0456,2.52,1.0,1.48760330578512,3.0,1.0,4.0,20.23,8.0,1.0
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,4.0,0.0,0.0,48.096,34.0,7.0,10.0,0.777777777777778,120.109996795654,3.699,9.0,0.0,9.14285714285714,8.0,0.0,9.0,0.0,9.0,0.0
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,3.0,0.0,0.0,43.162,48.0,3.0,9.09090909090909,0.272727272727273,140.096996307373,2.0483,4.79289940828402,0.0,3.26530612244898,6.0,2.0,7.0,26.3,11.0,2.0
-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%2C1-3H3,0.0,0.0,0.0,77.0455,96.0,4.0,15.39,0.2,236.184993743896,4.5889,6.63520408163265,0.0,4.5,10.0,2.0,11.0,26.3,20.0,2.0
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,2.0,0.0,0.0,31.541,28.0,4.0,8.0,0.571428571428571,104.063997268677,1.3496,5.14285714285714,0.0,7.2,5.0,2.0,6.0,26.3,7.0,2.0
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,0.0,1.0,34.7816,42.0,0.0,7.11111111111111,0.0,139.516996383667,1.7512,2.72222222222222,2.0,1.70414201183432,4.0,2.0,5.0,40.46,9.0,2.0
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,0.0,0.0,35.1681,34.0,1.0,6.125,0.125,98.0839977264404,0.4285,3.11111111111111,1.0,1.8,4.0,0.0,5.0,27.64,8.0,0.0
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,4.0,0.0,0.0,35.6828,32.0,2.0,8.0,0.285714285714286,100.0759973526,1.6593,3.11111111111111,1.0,2.8125,3.0,1.0,4.0,20.23,7.0,1.0
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,0.0,24.3732,16.0,1.0,5.0,0.25,64.0469989776611,-2.1413,2.25,2.0,4.0,2.0,0.0,3.0,55.28,4.0,0.0
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,47.5494,62.0,2.0,11.0769230769231,0.153846153846154,188.166997909546,0.2478,4.48148148148148,0.0,2.08333333333333,5.0,5.0,6.0,72.71,13.0,5.0
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,0.0,2.0,41.8495,46.0,1.0,8.1,0.1,170.981995582581,2.8059,3.40828402366864,0.0,1.99111111111111,5.0,1.0,6.0,17.07,10.0,1.0
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,1.0,0.0,39.6438,42.0,3.0,8.1,0.3,126.093997001648,1.0065,4.7603305785124,1.0,3.11111111111111,6.0,2.0,7.0,33.12,10.0,2.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,2.0,16.573,6.0,0.0,3.0,0.0,82.9169979095459,1.4215,2.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,45.998,26.0,5.0,8.0,0.714285714285714,136.200000762939,2.4926,7.0,0.0,7.2,6.0,2.0,7.0,50.6,7.0,2.0
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,0.0,0.0,36.1315,28.0,4.0,8.0,0.571428571428571,102.071997642517,-1.0966,5.14285714285714,2.0,3.6734693877551,4.0,1.0,5.0,24.67,7.0,1.0
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,0.0,1.0,35.222,46.0,1.0,8.1,0.1,137.068996429443,2.2571,3.40828402366864,0.0,2.28571428571429,5.0,2.0,6.0,45.82,10.0,0.0
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,3.0,0.0,0.0,30.136,30.0,1.0,7.0,0.166666666666667,88.0649976730347,1.6215,1.85185185185185,0.0,2.66666666666667,2.0,1.0,3.0,17.07,6.0,1.0
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,56.1025,70.0,4.0,13.0666666666667,0.266666666666667,196.116994857788,1.915,5.915,0.0,2.76543209876543,6.0,4.0,7.0,44.76,15.0,4.0
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,10.0,0.0,0.0,62.525,52.0,10.0,14.0,0.769230769230769,172.141995429993,4.4963,11.0769230769231,0.0,13.0909090909091,11.0,1.0,12.0,17.07,13.0,1.0
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,6.0,0.0,0.0,29.816,18.0,3.0,6.0,0.6,72.0659980773926,2.5866,5.0,0.0,5.33333333333333,4.0,0.0,5.0,0.0,5.0,0.0
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,0.0,4.0,50.909,52.0,1.0,9.09090909090909,0.0909090909090909,225.888994216919,4.4696,3.6,0.0,1.97530864197531,4.0,0.0,5.0,0.0,11.0,0.0
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,0.0,56.7168,58.0,5.0,14.0,0.384615384615385,206.161997795105,0.3115,7.3125,1.0,5.48096885813149,7.0,7.0,8.0,99.79,13.0,7.0
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,1.0,1.0,61.8115,74.0,2.0,11.484375,0.125,254.041995048523,3.0751,5.36507936507936,0.0,2.98224852071006,8.0,2.0,9.0,29.96,16.0,2.0
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,7.0,0.0,0.0,44.236,66.0,0.0,7.63888888888889,0.0,136.108996391296,2.4017,1.83673469387755,0.0,0.665972944849116,3.0,1.0,4.0,17.07,12.0,1.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,0.0,30.8544,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.2688,2.34375,1.0,1.5,3.0,1.0,4.0,26.02,7.0,1.0
\ No newline at end of file
+SMILES,HeteroCycles,RotatableBonds,GraphShapeCoefficient,FractionRotatableBonds,LogP,HBD1,TopologicalDiameter,KierShape1,KierShape2,PolarSurfaceArea,MolecularWeight,KierShape3,MolarRefractivity
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,2.0,5.0,0.153846153846154,3.5156,1.0,6.0,11.0769230769231,4.48148148148148,26.02,158.138996124268,2.47933884297521,59.0324
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,4.0,0.0,2.8398,0.0,5.0,6.69421487603306,2.93877551020408,0.0,120.109996795654,1.38271604938272,43.948
+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,0.0,3.0,9.0,0.142857142857143,5.5995,1.0,10.0,16.3718820861678,6.01171875,20.23,361.417990684509,3.27662105889352,86.1928
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,6.0,7.0,0.75,3.7418,0.0,8.0,9.0,8.0,0.0,175.991996765137,8.0,47.17
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,2.0,5.0,0.166666666666667,1.6361,1.0,6.0,10.0833333333333,4.296875,83.12,162.079996109009,2.49307479224377,42.3163
+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%29,1.0,2.0,7.0,0.111111111111111,1.2522,2.0,8.0,13.4320987654321,5.32544378698225,82.25,220.142994880676,2.29072315558802,58.317
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,2.0,5.0,0.2,2.1207,1.0,6.0,8.1,4.0,20.23,124.097996711731,2.28571428571429,42.0078
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,3.0,6.0,0.25,1.6034,1.0,7.0,10.0833333333333,4.88888888888889,46.53,156.095995903015,2.77777777777778,44.6633
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,0.0,3.0,0.0,1.3114,1.0,4.0,5.14285714285714,2.34375,20.23,88.0649976730347,1.5,29.0918
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.0,5.0,0.111111111111111,2.1525,0.0,6.0,7.11111111111111,3.2396694214876,17.07,135.52899646759,2.0,36.8395
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,3.0,8.0,0.2,4.486,0.0,9.0,10.5155555555556,5.77777777777778,50.6,208.265998840332,3.59183673469388,64.598
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,0.0,3.0,0.0,1.1645,0.0,4.0,6.125,2.52,3.88,121.525997161865,1.48760330578512,34.762
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,3.0,6.0,0.3,1.0577,1.0,7.0,8.1,4.7603305785124,29.46,128.085996627808,3.11111111111111,39.0228
+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%2C1-3H3,0.0,21.0,15.0,0.84,4.5944,0.0,16.0,26.0,19.7530864197531,82.26,359.164992332458,18.1728395061728,102.6435
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,3.0,6.0,0.25,1.5163,0.0,7.0,10.0833333333333,4.88888888888889,35.53,156.095995903015,2.49307479224377,44.9335
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,2.0,0.142857142857143,3.7268,0.0,3.0,8.0,1.75,0.0,236.739994049072,2.22222222222222,40.58
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,2.0,3.0,0.222222222222222,1.6577,1.0,4.0,10.0,2.56,20.23,152.045994758606,1.99111111111111,27.2488
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,2.0,5.0,0.125,4.2956,1.0,6.0,14.0625,4.3491124260355,20.23,196.163994789124,3.25,70.2438
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.0,3.0,0.0,1.0978,2.0,4.0,6.125,2.52,40.46,104.063997268677,1.48760330578512,29.7716
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,1.0,4.0,0.0909090909090909,2.8768,2.0,5.0,9.09090909090909,3.6,44.08,184.988995552063,1.97530864197531,45.9195
+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%2C9H2,2.0,2.0,11.0,0.0714285714285714,2.9014,2.0,12.0,18.3673469387755,7.55264723378941,100.88,324.202991485596,3.45303210463734,91.1036
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,2.0,0.0,0.74878,0.0,3.0,4.0,3.0,23.79,73.4819984436035,4.0,16.333
+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%29,1.0,2.0,5.0,0.166666666666667,-2.1914,0.0,6.0,10.0833333333333,4.296875,93.15,162.079996109009,2.77777777777778,34.271
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,1.0,6.0,0.0714285714285714,3.0592,1.0,7.0,9.55102040816327,4.48148148148148,20.23,160.130995750427,2.26843100189036,53.5428
+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%2C1-5H3,0.0,12.0,9.0,0.705882352941177,0.299300000000001,1.0,10.0,18.0,12.0554016620499,41.36,234.145994186401,9.6,72.8347
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,2.0,6.0,0.181818181818182,2.6225,0.0,7.0,9.09090909090909,4.13265306122449,17.07,136.108996391296,2.5,45.9185
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,3.0,4.0,0.428571428571429,1.8675,0.0,5.0,8.0,3.9375,17.07,100.0759973526,2.8125,34.683
+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%29,0.0,9.0,12.0,0.473684210526316,5.0338,1.0,13.0,17.0526315789474,10.7479338842975,41.82,238.180994033813,8.0,80.7108
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,2.0,3.0,0.5,2.1814,0.0,4.0,5.0,4.0,0.0,127.947998046875,4.0,28.702
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,7.0,8.0,0.7,2.2959,0.0,9.0,11.0,8.1,26.3,140.096996307373,7.90123456790123,45.298
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,1.0,5.0,0.0833333333333333,0.1977,2.0,6.0,10.0833333333333,3.04709141274238,55.28,148.123996734619,2.77777777777778,54.4862
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,2.0,9.0,0.125,3.7571,0.0,10.0,11.484375,5.36507936507936,9.23,198.126994132996,3.5,52.874
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,3.0,4.0,0.6,1.3755,0.0,5.0,6.0,5.0,17.07,76.0539979934692,5.33333333333333,25.589
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,3.0,6.0,0.230769230769231,2.0989,1.0,7.0,11.0769230769231,5.0242214532872,81.07,172.098996162415,3.0,50.8454
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,1.0,2.0,0.333333333333333,1.7913,0.0,3.0,4.0,3.0,0.0,115.93699836731,4.0,24.085
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,2.0,0.0,2.3406,0.0,3.0,4.16666666666667,2.22222222222222,0.0,72.0659980773926,1.33333333333333,27.702
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,2.0,0.0,0.91998,0.0,3.0,4.0,3.0,23.79,50.0399990081787,4.0,15.904
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.0,3.0,0.0,1.4406,1.0,4.0,6.125,2.52,33.12,125.513997077942,1.48760330578512,30.9118
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,4.0,6.0,0.285714285714286,2.477,0.0,7.0,12.0714285714286,5.77777777777778,20.31,174.13799571991,3.27272727272727,58.4305
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.0,2.0,0.2,1.4313,0.0,3.0,6.0,1.63265306122449,9.23,76.0539979934692,5.33333333333333,26.762
+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-,0.0,2.0,9.0,0.125,3.8076,1.0,10.0,11.484375,5.915,44.95,188.144995689392,3.8109640831758,58.7248
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,2.0,3.0,0.4,2.0202,0.0,4.0,6.0,3.2,0.0,118.949996948242,3.0,30.58
+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%2C1-4H3,0.0,11.0,8.0,0.611111111111111,2.7724,0.0,9.0,19.0,9.8336483931947,138.26,311.21199798584,7.3728,77.791
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,0.0,3.0,0.0,2.8326,0.0,4.0,5.625,1.77777777777778,0.0,120.109996795654,0.777777777777778,41.662
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,5.0,8.0,0.555555555555556,2.37416,0.0,9.0,10.0,9.0,47.58,124.101997375488,9.14285714285714,38.928
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,1.0,5.0,0.0909090909090909,3.196,0.0,6.0,9.09090909090909,3.6,17.07,182.992995262146,2.21453287197232,46.4665
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,3.0,4.0,0.5,1.7656,0.0,5.0,7.0,4.16666666666667,17.07,88.0649976730347,6.0,30.206
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,2.0,7.0,0.142857142857143,3.4302,1.0,8.0,9.55102040816327,5.0242214532872,12.03,158.138996124268,3.0,56.1667
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,4.0,0.0,2.3174,1.0,5.0,8.1,2.93877551020408,20.23,124.097996711731,1.75,42.3178
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,9.0,8.0,0.692307692307692,4.4208,0.0,9.0,14.0,8.32,110.96,255.261001586914,7.04,73.22
+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%2Fs1,0.0,1.0,6.0,0.0714285714285714,2.7051,1.0,7.0,9.55102040816327,4.48148148148148,20.23,160.130995750427,2.26843100189036,53.6578
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,3.0,5.0,0.333333333333333,-1.2291,1.0,6.0,10.0,7.11111111111111,4.44,122.105997085571,5.53086419753086,44.1967
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,3.0,4.0,0.6,-1.438,2.0,5.0,6.0,5.0,36.84,78.0499982833862,5.33333333333333,26.5532
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,1.0,4.0,0.2,2.1386,0.0,5.0,6.0,5.0,0.0,72.0659980773926,5.33333333333333,29.628
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,3.0,4.0,0.333333333333333,3.9648,0.0,5.0,10.0,2.93877551020408,50.6,160.22200012207,9.14285714285714,54.688
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,3.0,9.0,0.166666666666667,4.5982,0.0,10.0,13.4320987654321,6.25,26.3,259.046993255615,3.72889417360285,68.3655
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,3.0,7.0,0.272727272727273,2.6114,1.0,8.0,9.09090909090909,4.79289940828402,26.02,134.116996765137,3.26530612244898,49.4664
+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%2C1-2H3,0.0,8.0,8.0,0.444444444444444,1.9715,0.0,9.0,16.0555555555556,8.99173553719008,52.6,232.149993896484,5.68047337278106,66.902
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,13.0,14.0,0.764705882352941,3.2334,0.0,15.0,18.0,13.4320987654321,52.6,232.149993896484,13.2871972318339,70.202
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,3.0,5.0,0.375,2.3218,0.0,6.0,9.0,4.83950617283951,17.07,112.086997032166,8.0,39.346
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,5.0,6.0,0.714285714285714,3.3517,0.0,7.0,8.0,7.0,0.0,163.980997085571,7.2,42.553
+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%2C1H3,0.0,8.0,12.0,0.5,4.6853,1.0,13.0,14.0625,9.07407407407407,20.23,196.163994789124,7.05817174515235,69.8038
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,5.0,0.0909090909090909,2.0001,2.0,6.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,2.84444444444444,43.5046
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,2.0,3.0,0.4,1.2314,0.0,4.0,6.0,3.2,17.07,76.0539979934692,5.33333333333333,25.519
+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-,2.0,4.0,12.0,0.173913043478261,2.9351,0.0,13.0,15.8790170132325,8.02222222222222,38.77,266.190993309021,4.48753462603878,78.9502
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,3.0,6.0,0.230769230769231,1.2219,1.0,7.0,11.0769230769231,5.0242214532872,55.76,172.094995498657,2.47933884297521,46.5983
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,1.0,1.0,4.0,0.1,1.2186,1.0,5.0,8.1,3.40828402366864,78.94,136.065997123718,1.99111111111111,34.7238
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,3.0,8.0,0.1875,2.8478,1.0,9.0,11.484375,5.915,35.25,186.148995399475,3.8109640831758,61.6284
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,10.0,11.0,0.833333333333333,2.7104,1.0,12.0,13.0,12.0,16.61,158.138996124268,12.0,62.0774
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,4.0,7.0,0.363636363636364,1.6742,1.0,8.0,12.0,5.61224489795918,79.48,176.15599822998,6.25,53.1588
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,5.0,6.0,0.625,2.5458,0.0,7.0,9.0,6.125,17.07,112.086997032166,8.0,39.44
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.0,0.0,1.0,0.0,0.7968,0.0,2.0,3.2,1.44,9.23,64.0429983139038,0.64,20.053
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,9.0,10.0,0.818181818181818,4.053,0.0,11.0,12.0,11.0,50.6,184.243999481201,11.1111111111111,64.466
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,3.0,6.0,0.428571428571429,1.59396,0.0,7.0,8.0,7.0,47.58,100.079998016357,7.2,29.694
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,1.0,0.0,3.0,0.0,2.6972,1.0,4.0,6.125,2.08264462809917,28.68,303.758996963501,1.25,41.6877
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,2.0,9.0,0.125,2.8901,2.0,10.0,11.484375,5.36507936507936,49.69,192.128994941711,3.5,56.2876
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,1.0,4.0,0.111111111111111,1.2047,1.0,5.0,7.11111111111111,3.2396694214876,37.3,116.074996948242,1.70414201183432,33.4943
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,1.0,4.0,0.1,1.9672,1.0,5.0,8.1,3.40828402366864,37.3,195.978996276855,1.99111111111111,41.1943
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,3.0,5.0,0.333333333333333,1.8068,1.0,6.0,10.0,4.0,20.23,124.097996711731,5.53086419753086,43.5288
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,0.0,4.0,0.0,1.7006,1.0,5.0,6.125,2.52,20.23,100.0759973526,1.8,32.8438
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.8075,0.0,5.0,7.11111111111111,3.2396694214876,17.07,112.086997032166,1.70414201183432,36.5665
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,2.0,6.0,0.181818181818182,2.1266,0.0,7.0,9.09090909090909,4.13265306122449,26.3,163.538995742798,2.5,42.7915
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,1.0,4.0,6.0,0.333333333333333,1.2847,0.0,7.0,10.0833333333333,4.88888888888889,35.53,156.095995903015,3.515625,44.747
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,2.0,5.0,0.142857142857143,2.8424,1.0,6.0,12.0714285714286,4.24489795918367,66.05,203.074994087219,2.99432892249527,41.9308
+InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,4.0,0.1,0.1939,0.0,5.0,8.1,3.40828402366864,63.19,132.073996543884,1.99111111111111,31.5915
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,2.0,3.0,0.4,1.1371,1.0,4.0,6.0,3.2,20.23,211.839997291565,3.0,33.5948
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.0,2.0,0.166666666666667,3.1603,0.0,3.0,7.0,1.85185185185185,0.0,201.286994934082,2.66666666666667,35.784
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,1.0,5.0,0.111111111111111,1.9546,1.0,6.0,7.11111111111111,3.2396694214876,20.23,112.086997032166,2.0,37.4848
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,0.0,4.0,0.0,2.5454,1.0,5.0,7.63888888888889,3.1640625,20.23,136.108996391296,1.45124716553288,45.6128
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,1.0,3.0,0.25,1.08608,0.0,4.0,5.0,4.0,23.79,62.0509986877441,4.0,20.427
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,1.0,5.0,0.0833333333333333,2.57708,0.0,6.0,10.0833333333333,3.80622837370242,23.79,167.088994979858,2.77777777777778,36.159
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.153846153846154,2.8578,0.0,6.0,11.0769230769231,4.48148148148148,91.64,176.086996078491,2.72108843537415,48.823
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,1.0,4.0,0.1,2.3325,2.0,5.0,8.1,3.40828402366864,44.08,193.986996650696,2.28571428571429,43.5995
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,3.0,6.0,0.214285714285714,2.558,0.0,7.0,12.0714285714286,5.18559556786704,72.12,209.543994903564,2.99432892249527,51.6135
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,1.0,6.0,10.0,0.428571428571429,-1.8278,4.0,11.0,12.0714285714286,7.3125,64.16,176.137996673584,4.88888888888889,59.378
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,0.692307692307692,1.673,0.0,11.0,14.0,9.55102040816327,52.6,184.105995178223,9.37278106508876,51.734
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,0.0,4.0,0.0,2.699,1.0,5.0,7.11111111111111,2.72222222222222,20.23,158.970995903015,1.70414201183432,38.1268
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,0.0,3.0,0.0,1.1673,1.0,4.0,4.83950617283951,1.49112426035503,20.23,100.0759973526,0.622837370242215,31.4548
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,4.0,4.0,0.444444444444444,-0.3196,2.0,5.0,10.0,4.7603305785124,24.67,126.093997001648,3.70247933884298,45.3215
+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,1.0,2.0,9.0,0.1,4.4156,0.0,10.0,13.005,6.43786982248521,12.89,218.193994522095,3.32179930795848,75.109
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,9.0,8.0,0.692307692307692,3.6538,0.0,9.0,14.0,8.32,95.94,239.192999839783,7.04,66.3155
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,1.0,2.0,0.2,0.2728,1.0,3.0,6.0,2.22222222222222,27.64,74.0619983673096,3.0,29.3221
+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%2C1-2H3,0.0,10.0,12.0,0.5,3.6004,0.0,13.0,18.05,10.6875,52.6,256.171993255615,6.54934601664685,76.823
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.0,4.0,0.111111111111111,2.81,0.0,5.0,7.11111111111111,3.2396694214876,0.0,108.098997116089,2.0,40.531
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0,4.0,0.0,4.6592,1.0,5.0,10.0833333333333,3.39506172839506,20.23,265.329993247986,1.5625,53.1568
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,3.0,4.0,0.5,-0.2402,1.0,5.0,7.0,4.16666666666667,4.44,109.5149974823,6.0,35.1487
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,5.0,8.0,0.294117647058824,1.6912,0.0,9.0,15.0588235294118,6.80529300567108,98.42,230.110994338989,3.72889417360285,57.943
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.0,3.0,0.0,1.5497,1.0,4.0,6.125,2.52,33.12,169.964997291565,1.48760330578512,33.6018
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,2.0,3.0,0.5,0.9854,0.0,4.0,5.0,4.0,17.07,64.0429983139038,4.0,20.972
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.0,0.0,5.0,0.0,3.2384,1.0,6.0,7.63888888888889,2.80276816608997,79.93,197.670999526978,1.45124716553288,51.882
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,0.0,4.0,0.0,3.8824,1.0,5.0,9.09090909090909,3.1640625,26.02,227.884994506836,1.6,50.8944
+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-1,0.0,2.0,6.0,0.111111111111111,3.8464,0.0,7.0,13.4320987654321,5.32544378698225,114.7,228.11899471283,2.56,61.7245
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,0.0,3.0,0.0,1.1971,1.0,4.0,6.50887573964497,1.83673469387755,27.64,134.116996765137,0.877914951989026,45.9251
+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%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.8715,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.5935
+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,0.0,2.0,7.0,0.117647058823529,2.5557,1.0,8.0,12.4567474048443,5.55765595463138,20.23,196.163994789124,2.65140478668054,64.7158
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,0.0,3.0,0.0,1.4406,1.0,4.0,6.125,2.52,33.12,125.513997077942,1.8,30.9118
+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%2C1-5H3,1.0,7.0,8.0,0.368421052631579,4.2353,0.0,9.0,17.0526315789474,7.69526627218935,95.37,283.183997154236,5.47919143876338,79.249
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,0.0,4.0,0.0,2.3034,0.0,5.0,6.125,2.52,0.0,96.0879974365234,1.8,35.916
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,1.0,1.0,4.0,0.125,0.8941,0.0,5.0,6.125,3.11111111111111,29.96,102.071997642517,1.8,29.6245
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,5.0,6.0,0.625,1.5872,1.0,7.0,9.0,6.125,27.64,110.094997406006,8.0,43.2431
+InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,1.0,9.0,0.0416666666666667,4.0156,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.6635
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,1.0,5.0,8.0,0.416666666666667,2.6624,0.0,9.0,10.0833333333333,5.61224489795918,26.3,152.107995986938,4.0,47.873
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,2.0,6.0,0.166666666666667,3.6271,0.0,7.0,10.0833333333333,3.80622837370242,0.0,144.131996154785,2.77777777777778,55.233
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,4.0,7.0,0.307692307692308,2.3453,0.0,8.0,11.0769230769231,5.671875,20.31,162.126996040344,3.0,55.3905
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.78888,1.0,6.0,9.09090909090909,3.6,44.02,273.890995979309,1.97530864197531,48.2218
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.4008,1.0,5.0,7.11111111111111,3.2396694214876,29.46,116.074996948242,2.0,34.6588
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,1.0,2.0,7.0,0.125,2.5093,0.0,8.0,11.484375,4.47258979206049,60.34,212.188997268677,2.39714625445898,56.034
+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,0.0,3.0,7.0,0.136363636363636,3.326,0.0,8.0,14.9173553719008,6.84,26.88,263.170994758606,3.12244897959184,85.8345
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,1.0,0.0,3.0,0.0,0.851,2.0,4.0,7.11111111111111,2.72222222222222,52.53,137.528997421265,2.0,34.1894
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,5.0,6.0,0.384615384615385,0.4776,2.0,7.0,11.0769230769231,6.45333333333333,43.7,166.114995956421,3.7037037037037,52.8266
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,0.0,4.0,0.0,1.3148,1.0,5.0,7.11111111111111,2.72222222222222,20.23,112.086997032166,1.70414201183432,36.8678
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,1.0,2.0,7.0,0.142857142857143,1.7869,2.0,8.0,9.55102040816327,5.0242214532872,21.05,160.134996414185,3.0,51.7405
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,5.0,0.153846153846154,2.255,1.0,6.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.47933884297521,45.7508
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,0.0,4.0,0.0,2.2306,1.0,5.0,7.11111111111111,2.72222222222222,26.02,133.536996841431,1.70414201183432,40.6014
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,1.0,2.0,0.333333333333333,0.3713,0.0,3.0,4.0,3.0,17.07,52.0319986343384,4.0,16.261
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,1.0,5.0,0.1,1.8236,1.0,6.0,8.1,3.40828402366864,66.05,134.069996833801,2.28571428571429,36.9288
+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,1.0,1.0,8.0,0.0526315789473684,3.46,0.0,9.0,12.0554016620499,5.32544378698225,30.21,212.162994384766,2.56,67.92
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,1.0,0.0,3.0,0.0,2.7441,0.0,4.0,7.63888888888889,2.025,9.23,136.108996391296,1.11111111111111,45.527
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,1.9222,1.0,5.0,6.125,2.52,26.02,121.525997161865,1.8,35.8644
+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%29,0.0,2.0,5.0,0.2,0.8595,1.0,6.0,8.1,4.0,27.64,122.105997085571,3.11111111111111,44.6301
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,3.0,5.0,0.428571428571429,1.1707,1.0,6.0,8.0,5.14285714285714,20.23,100.0759973526,5.0,34.3648
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,3.0,4.0,0.5,1.1094,1.0,5.0,7.0,4.16666666666667,20.23,88.0649976730347,3.84,31.0178
+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%2Fs1,0.0,1.0,5.0,0.0909090909090909,2.4395,1.0,6.0,9.09090909090909,3.6,20.23,136.108996391296,2.21453287197232,47.3498
+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%29,0.0,2.0,8.0,0.117647058823529,3.0285,2.0,9.0,12.4567474048443,6.07438016528926,52.82,202.147994995117,3.49519890260631,63.3746
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,1.0,2.0,7.0,0.133333333333333,2.3126,0.0,8.0,10.5155555555556,5.18559556786704,29.96,174.13799571991,2.75,54.1115
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,4.0,0.1,2.4264,0.0,5.0,8.1,3.40828402366864,45.82,130.081996917725,2.28571428571429,40.001
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.0,0.0,1.0,0.0,1.0147,1.0,2.0,3.2,1.44,15.79,62.0509986877441,0.64,20.7927
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,0.0,4.0,0.0,1.79388,1.0,5.0,8.1,3.40828402366864,49.81,147.543996810913,1.99111111111111,40.5794
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,2.0,3.0,0.285714285714286,1.348,0.0,4.0,8.0,2.52,26.3,104.063997268677,7.2,31.519
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.0,0.0,5.0,0.0,3.586,0.0,6.0,8.32,3.29251700680272,13.14,160.130995750427,1.33333333333333,53.72
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,2.0,6.0,0.142857142857143,3.6582,0.0,7.0,12.0714285714286,4.68,17.07,172.141995429993,3.27272727272727,60.153
+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,0.0,6.0,9.0,0.24,5.3315,0.0,10.0,17.8112,8.90909090909091,54.57,311.167993545532,5.78566732412886,88.8165
+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%29,0.0,2.0,6.0,0.153846153846154,2.083,1.0,7.0,11.0769230769231,4.02216066481994,43.09,162.126996040344,3.0,53.6599
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,8.0,9.0,0.8,3.1194,1.0,10.0,11.0,10.0,20.23,136.108996391296,10.0,49.6958
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,2.0,5.0,0.181818181818182,2.0122,0.0,6.0,9.09090909090909,4.13265306122449,18.46,140.096996307373,1.97530864197531,44.283
+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%2C1-2H3,0.0,8.0,11.0,0.470588235294118,3.4668,0.0,12.0,15.0588235294118,9.0,35.53,216.150994300842,5.44444444444444,68.0185
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,1.0,2.0,0.2,1.3489,1.0,3.0,6.0,1.63265306122449,20.23,146.379996299744,5.33333333333333,27.3758
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,1.0,0.0,-0.1183,1.0,2.0,3.0,2.0,38.38,42.0209999084473,0.0,9.9744
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,2.0,5.0,0.142857142857143,2.5634,1.0,6.0,12.0714285714286,4.68,111.87,192.085995674133,2.75,50.4878
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,0.0,4.0,0.0,1.7807,1.0,5.0,6.125,3.11111111111111,32.59,102.071997642517,1.8,32.3065
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,6.0,7.0,0.75,1.5888,1.0,8.0,9.0,8.0,27.64,110.094997406006,8.0,43.2651
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.0,0.0,1.995,0.0,4.0,5.14285714285714,2.34375,0.0,84.076997756958,1.5,31.179
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,5.0,0.0909090909090909,2.0001,2.0,6.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,3.26530612244898,43.5046
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,1.0,2.0,0.25,2.0289,0.0,3.0,5.0,2.25,0.0,130.380996704102,4.0,26.214
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,3.0,6.0,0.3,0.7699,1.0,7.0,8.1,4.7603305785124,16.61,122.105997085571,3.11111111111111,44.7464
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,8.0,9.0,0.8,3.3834,0.0,10.0,11.0,10.0,9.23,136.108996391296,10.0,49.869
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,3.0,0.0,0.00200000000000006,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,20.5358
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,2.0,7.0,0.125,2.7624,1.0,8.0,11.484375,5.36507936507936,41.82,190.136995315552,2.76543209876543,60.5638
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,8.0,9.0,0.727272727272727,3.7161,0.0,10.0,12.0,9.09090909090909,17.07,148.119996070862,11.1111111111111,53.291
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.0,0.0,2.34,0.0,4.0,5.14285714285714,2.34375,0.0,107.518997192383,1.5,31.452
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,2.0,0.0,0.0003999999999999,1.0,3.0,5.0,2.25,20.23,64.0429983139038,4.0,20.5138
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,0.0,4.0,0.0,2.0456,1.0,5.0,6.125,2.52,20.23,123.517996788025,1.8,33.1168
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.0,4.0,6.0,0.285714285714286,2.2814,0.0,7.0,12.0714285714286,5.77777777777778,35.53,248.010994911194,2.99432892249527,57.6705
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,5.0,0.153846153846154,2.255,1.0,6.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.72108843537415,45.7508
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0,0.0,4.0,0.0,3.229,1.0,5.0,8.1,2.93877551020408,26.02,192.431995391846,1.55017301038062,45.8844
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,1.0,1.0,3.0,0.111111111111111,1.2277,0.0,4.0,7.11111111111111,2.72222222222222,22.0,114.082997322083,1.46938775510204,35.4175
+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%2C1-3H3,0.0,7.0,9.0,0.388888888888889,4.6166,0.0,10.0,16.0555555555556,7.55555555555556,105.87,291.224998474121,5.26748971193416,77.3005
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,1.0,0.0,4.0,0.0,-0.0989999999999998,2.0,5.0,7.11111111111111,2.72222222222222,65.42,116.082998275757,1.70414201183432,31.7114
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,1.0,0.0,4.0,0.0,1.2567,2.0,5.0,6.125,2.52,39.64,167.972997665405,1.8,34.3474
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,7.0,8.0,0.777777777777778,2.7293,1.0,9.0,10.0,9.0,20.23,124.097996711731,9.14285714285714,45.0788
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,3.0,4.0,0.375,-0.644,1.0,5.0,9.0,3.92,21.51,114.082997322083,4.5,39.6567
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,3.0,5.0,0.272727272727273,1.2438,1.0,6.0,9.09090909090909,4.79289940828402,4.44,134.116996765137,2.5,51.0517
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,1.0,0.0,3.0,0.0,1.6215,0.0,4.0,5.76,2.31952662721893,9.23,112.086997032166,0.996539792387543,35.641
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,3.0,4.0,0.5,0.9595,0.0,5.0,7.0,4.16666666666667,26.3,92.0529975891113,6.0,26.924
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,5.0,6.0,0.714285714285714,3.1878,0.0,7.0,8.0,7.0,50.6,136.200000762939,7.2,45.498
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,4.0,0.0,3.3524,1.0,5.0,8.1,2.93877551020408,20.23,194.423995018005,1.75,43.1368
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,6.0,5.0,0.666666666666667,1.1013,1.0,6.0,10.0,7.11111111111111,4.44,122.105997085571,5.53086419753086,48.5707
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,2.0,0.0,5.0,0.0,-1.0293,0.0,6.0,10.5155555555556,3.53875236294896,61.82,184.113996505737,1.45454545454545,51.196
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,1.0,0.0,0.3224,0.0,2.0,5.0,1.0,0.0,62.0509986877441,0.0,23.9564
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,2.0,5.0,0.2,0.3311,1.0,6.0,8.1,4.0,4.44,122.105997085571,3.11111111111111,45.0907
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,1.0,0.0,3.0,0.0,1.5998,0.0,4.0,6.125,2.08264462809917,26.03,102.071997642517,1.25,30.714
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,2.0,3.0,8.0,0.2,2.2618,0.0,9.0,10.5155555555556,5.77777777777778,25.78,172.14599609375,3.59183673469388,55.882
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,4.0,5.0,0.5,1.2917,0.0,6.0,9.0,4.83950617283951,26.3,116.074996948242,4.5,35.97
+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%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.5702,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.3455
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,1.0,0.0,3.0,0.0,0.2165,2.0,4.0,5.14285714285714,2.34375,21.05,88.068998336792,1.5,27.5185
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,1.0,2.0,0.333333333333333,0.1647,1.0,3.0,4.0,3.0,20.23,52.0319986343384,4.0,17.2828
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,0.0,4.0,0.0,0.95328,0.0,5.0,6.125,3.11111111111111,36.68,100.079998016357,1.8,28.952
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,1.0,4.0,0.125,1.4991,0.0,5.0,6.125,3.11111111111111,17.07,100.0759973526,1.8,31.8295
+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%29,1.0,2.0,6.0,0.142857142857143,1.9908,1.0,7.0,12.0714285714286,4.68,55.12,248.014995574951,2.34319526627219,57.6008
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,2.0,3.0,0.333333333333333,1.6215,0.0,4.0,7.0,3.06122448979592,17.07,88.0649976730347,6.0,30.136
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,1.0,1.0,4.0,0.111111111111111,1.1476,0.0,5.0,7.11111111111111,3.2396694214876,16.13,112.090997695923,2.0,38.564
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,2.0,8.0,0.117647058823529,3.1532,1.0,9.0,12.4567474048443,5.55765595463138,43.09,221.601994514465,3.02972651605232,65.7389
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.8892,0.0,5.0,7.11111111111111,3.2396694214876,17.07,112.086997032166,2.0,36.4465
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.75,3.3198,0.0,8.0,9.0,8.0,25.3,128.154998779297,8.0,47.141
+InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,0.0,3.0,0.0,2.1935,1.0,4.0,7.63888888888889,1.83673469387755,20.23,136.108996391296,0.665972944849116,45.2358
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,3.0,4.0,0.5,1.6215,0.0,5.0,7.0,4.16666666666667,17.07,88.0649976730347,3.84,30.136
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.75,2.6032,0.0,8.0,9.0,8.0,9.23,112.086997032166,8.0,40.635
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,2.0,4.0,0.181818181818182,1.5786,2.0,5.0,9.09090909090909,4.13265306122449,53.31,142.09299659729,2.21453287197232,42.4515
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,4.0,6.0,0.307692307692308,1.8136,1.0,7.0,11.0769230769231,5.671875,23.47,162.126996040344,3.32409972299169,56.1518
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,1.0,0.0,2.3765,0.0,2.0,5.0,1.0,0.0,130.380996704102,0.0,25.964
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0,2.0,8.0,0.133333333333333,3.1845,1.0,9.0,10.5155555555556,5.18559556786704,29.46,176.129995346069,3.27272727272727,54.6228
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,3.0,0.0,1.5196,0.0,4.0,5.14285714285714,2.34375,17.07,88.0649976730347,1.5,28.092
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,4.0,5.0,0.666666666666667,2.9616,0.0,6.0,7.0,6.0,0.0,151.969997406006,6.0,37.936
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,3.0,4.0,0.428571428571429,2.0116,0.0,5.0,8.0,3.9375,17.07,100.0759973526,7.2,34.753
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,6.0,6.0,0.6,0.2803,1.0,7.0,11.0,6.69421487603306,21.51,138.104996681213,6.4,48.9607
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,7.0,11.0,0.466666666666667,4.1718,1.0,12.0,13.0666666666667,8.18685121107266,26.02,182.160995483398,6.22222222222222,67.9344
+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.%2Fs1,5.0,0.0,7.0,0.0,2.3096,1.0,8.0,14.9843912591051,4.88119953863898,33.98,312.242992401123,1.6077508650519,88.9521
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,4.0,6.0,0.285714285714286,1.5249,0.0,7.0,12.0714285714286,5.77777777777778,44.76,184.105995178223,2.75,51.4855
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,5.0,9.0,0.5,2.3426,1.0,10.0,11.0,10.0,20.23,136.108996391296,10.0,48.2378
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,6.0,8.0,0.375,2.04,0.0,9.0,14.0625,7.35,52.6,208.127994537354,4.0768,58.355
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0,0.0,3.0,0.0,2.1341,0.0,4.0,6.125,2.52,0.0,103.074996948242,1.48760330578512,31.137
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,0.0,4.0,0.0,2.5756,1.0,5.0,7.11111111111111,2.72222222222222,26.02,156.978996276855,1.70414201183432,40.8744
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.153846153846154,2.974,0.0,6.0,11.0769230769231,4.48148148148148,62.89,193.544995307922,2.72108843537415,50.2785
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0,2.0,5.0,0.153846153846154,2.1316,1.0,6.0,11.0769230769231,4.48148148148148,117.66,178.082996368408,2.72108843537415,48.4984
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,1.0,2.0,0.2,0.541,1.0,3.0,6.0,1.63265306122449,20.23,97.0149965286255,5.33333333333333,13.1408
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,4.0,5.0,0.5,0.0963999999999998,1.0,6.0,9.0,4.83950617283951,46.53,120.062996864319,5.87755102040816,32.8368
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,7.0,8.0,0.777777777777778,1.9789,1.0,9.0,10.0,9.0,27.64,122.105997085571,9.14285714285714,47.8821
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0,1.0,5.0,0.0769230769230769,2.1946,0.0,6.0,11.0769230769231,4.02216066481994,17.07,195.065993309021,1.77514792899408,31.6195
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,4.0,5.0,0.666666666666667,1.7656,0.0,6.0,7.0,6.0,17.07,88.0649976730347,6.0,30.206
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.0,2.0,7.0,0.117647058823529,2.3227,1.0,8.0,12.4567474048443,4.704,51.05,206.135994911194,2.83111111111111,61.4688
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,1.0,3.0,0.2,1.2465,1.0,4.0,6.0,3.2,32.59,78.0499982833862,3.0,25.1865
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,2.0,6.0,0.2,1.7038,0.0,7.0,8.1,4.0,18.46,128.085996627808,2.28571428571429,39.546
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,1.0,0.0,0.2052,0.0,2.0,3.0,2.0,17.07,40.0209989547729,0.0,11.738
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,1.0,0.0,4.0,0.0,2.4763,1.0,5.0,6.69421487603306,2.56,15.79,122.105997085571,1.12,43.0357
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,2.0,3.0,0.5,-1.1253,1.0,4.0,5.0,4.0,36.87,66.0389986038208,4.0,21.7651
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,1.0,4.0,0.111111111111111,1.7526,0.0,5.0,7.11111111111111,3.2396694214876,3.24,110.094997406006,2.0,40.769
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,1.0,0.0,3.0,0.0,1.8964,0.0,4.0,5.14285714285714,1.85185185185185,13.14,88.0649976730347,1.18518518518519,28.182
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,0.0,4.0,0.0,2.9384,0.0,5.0,7.40816326530612,2.75,0.0,144.131996154785,1.07015457788347,51.356
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,1.0,2.0,0.2,0.2744,1.0,3.0,6.0,1.63265306122449,27.64,74.0619983673096,5.33333333333333,29.3441
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,0.0,4.0,0.0,2.009,1.0,5.0,7.11111111111111,2.72222222222222,20.23,112.086997032166,1.70414201183432,37.5808
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.0,2.0,0.25,1.8525,0.0,3.0,5.0,2.25,0.0,106.938997268677,4.0,26.035
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,4.0,0.0,-1.0256,2.0,5.0,6.0,5.0,40.46,80.0419979095459,5.33333333333333,21.9476
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,2.0,3.0,0.4,1.3755,0.0,4.0,6.0,3.2,17.07,76.0539979934692,5.33333333333333,25.589
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,2.0,6.0,0.181818181818182,1.5651,0.0,7.0,9.09090909090909,4.13265306122449,20.31,138.104996681213,2.5,46.1565
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,2.0,3.0,0.222222222222222,1.4719,1.0,4.0,10.0,2.56,20.23,166.019993782043,3.11111111111111,18.1168
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,2.0,4.0,0.166666666666667,5.2634,0.0,5.0,10.0833333333333,4.296875,0.0,415.703994750977,2.49307479224377,67.632
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,3.0,6.0,0.25,1.8484,0.0,7.0,10.0833333333333,4.88888888888889,34.14,152.107995986938,3.515625,46.0705
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,0.0,3.0,0.0,1.9222,1.0,4.0,6.125,2.52,26.02,121.525997161865,1.48760330578512,35.8644
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,0.0,4.0,0.0,4.0058,1.0,5.0,9.09090909090909,3.1640625,20.23,229.876994132996,1.6,48.1468
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,2.0,0.0,2.0,0.0,-0.0782,2.0,3.0,4.83950617283951,1.75,8.88,100.079998016357,0.8,30.3658
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,2.0,5.0,0.133333333333333,4.5096,0.0,6.0,13.0666666666667,4.88842975206612,91.64,270.434993743896,2.57142857142857,59.116
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,4.0,9.0,0.235294117647059,4.0012,0.0,10.0,12.4567474048443,6.66666666666667,36.28,216.219996452332,4.42361111111111,68.5695
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.166666666666667,2.78,0.0,6.0,10.0833333333333,4.296875,26.3,198.991994857788,2.49307479224377,47.8015
+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%2C1-3H3,0.0,7.0,6.0,0.388888888888889,2.9871,0.0,7.0,16.0555555555556,8.22684310018904,29.54,249.611993789673,3.99583766909469,75.28
+InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,1.0,4.0,0.1,1.8833,0.0,5.0,8.1,2.93877551020408,0.0,122.105997085571,2.28571428571429,46.008
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,4.0,0.0,3.206,1.0,5.0,8.1,2.93877551020408,20.23,468.776995658875,1.75,66.2578
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.0,2.0,0.333333333333333,1.464,0.0,3.0,4.0,3.0,0.0,94.9279975891113,4.0,21.44
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,3.0,7.0,0.272727272727273,1.8978,0.0,8.0,9.09090909090909,4.79289940828402,26.3,140.096996307373,2.84444444444444,42.9985
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.133333333333333,3.719,0.0,8.0,10.5155555555556,5.18559556786704,36.28,192.197997093201,2.75,57.6935
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,3.0,4.0,0.6,1.1689,1.0,5.0,6.0,5.0,20.23,76.0539979934692,5.33333333333333,26.6108
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,1.4079,1.0,5.0,6.125,2.52,26.02,105.070997238159,1.8,30.8124
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,4.0,5.0,0.571428571428571,-0.2921,1.0,6.0,8.0,5.14285714285714,46.53,108.051997184753,5.0,28.2418
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,0.0,4.0,0.0,1.9643,1.0,5.0,10.0833333333333,3.39506172839506,26.02,181.062994003296,1.5625,30.6444
+InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,1.0,5.0,7.0,0.294117647058824,1.7754,1.0,8.0,15.0588235294118,6.25,85.08,220.142994880676,2.87970615243343,59.2827
+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%2C5H2,0.0,2.0,7.0,0.111111111111111,3.9954,2.0,8.0,13.4320987654321,5.76,40.46,259.046993255615,3.48444444444444,69.0396
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.9359,0.0,8.0,10.0,7.11111111111111,17.07,124.097996711731,7.0,44.057
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,6.0,7.0,0.545454545454545,0.72,0.0,8.0,12.0,6.50887573964497,52.6,183.525995254517,4.59183673469388,42.907
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,1.0,2.0,0.142857142857143,2.1275,1.0,3.0,8.0,1.75,20.23,170.401995658875,2.22222222222222,36.5878
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,3.0,8.0,0.166666666666667,4.5637,0.0,9.0,13.4320987654321,6.25,55.05,241.588994026184,3.72889417360285,66.79
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,3.0,4.0,0.5,1.3334,1.0,5.0,7.0,4.16666666666667,20.23,88.0649976730347,3.84,31.1118
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,1.0,0.0,4.0,0.0,4.3486,0.0,5.0,9.09090909090909,3.1640625,12.89,251.326993942261,1.6,49.287
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,10.0,11.0,0.833333333333333,3.1492,1.0,12.0,13.0,12.0,27.64,158.138996124268,12.0,61.7331
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,1.0,5.0,0.0909090909090909,2.7076,1.0,6.0,9.09090909090909,3.6,29.46,186.980995178223,1.97530864197531,44.6788
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,6.0,7.0,0.6,1.1422,0.0,8.0,11.0,6.69421487603306,35.53,144.08499622345,6.4,42.266
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,0.0,3.0,0.0,2.7751,0.0,4.0,8.59171597633136,2.07939508506616,17.07,216.01299571991,0.73469387755102,52.334
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,1.0,1.0,4.0,0.125,1.9504,0.0,5.0,6.125,3.11111111111111,9.23,167.968997001648,1.8,37.385
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,1.0,0.0,-0.5783,1.0,2.0,4.0,1.33333333333333,29.26,52.0359992980957,0.0,17.8744
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,1.0,5.0,0.0909090909090909,1.5273,1.0,6.0,9.09090909090909,3.6,20.23,136.108996391296,2.21453287197232,44.8458
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,11.0,12.0,0.733333333333333,2.4532,0.0,13.0,16.0,11.484375,52.6,208.127994537354,11.3244444444444,60.968
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,3.0,9.0,0.1875,3.2914,0.0,10.0,11.484375,5.915,26.3,188.140995025635,3.5,58.3455
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,7.0,8.0,0.7,1.4869,0.0,9.0,11.0,8.1,40.13,140.096996307373,10.0,43.6865
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,1.0,0.0,3.0,0.0,0.6537,2.0,4.0,5.14285714285714,2.34375,33.22,88.068998336792,1.5,27.1522
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,1.0,5.0,0.111111111111111,1.4008,1.0,6.0,7.11111111111111,3.2396694214876,29.46,116.074996948242,2.0,34.6588
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,3.0,7.0,0.1875,2.9811,0.0,8.0,11.484375,5.915,20.31,186.148995399475,2.98224852071006,61.087
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,1.0,2.0,5.0,0.222222222222222,-0.537,2.0,6.0,7.11111111111111,3.92,33.9,118.070997238159,2.3801652892562,33.0877
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.0,3.0,0.5,-0.4104,1.0,4.0,5.0,4.0,16.61,62.0509986877441,4.0,25.1414
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,1.0,2.0,0.25,0.606,1.0,3.0,5.0,2.25,20.23,87.4849977493286,4.0,22.4008
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,3.0,8.0,0.230769230769231,1.9647,0.0,9.0,11.0769230769231,5.671875,20.31,162.126996040344,3.7037037037037,55.867
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,6.0,8.0,0.666666666666667,3.26058,0.0,9.0,10.0,9.0,23.79,122.105997085571,9.14285714285714,43.606
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,0.0,3.0,0.0,2.7752,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.48760330578512,37.75
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,6.0,0.0909090909090909,2.0001,2.0,7.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,3.26530612244898,43.5046
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,4.0,5.0,0.666666666666667,2.6343,0.0,6.0,7.0,6.0,0.0,130.960996627808,6.0,35.291
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,2.0,3.0,0.4,2.0186,0.0,4.0,6.0,3.2,0.0,118.949996948242,3.0,30.558
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,0.0,4.0,0.0,1.4406,1.0,5.0,6.125,2.52,33.12,125.513997077942,1.8,30.9118
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,1.0,3.0,0.25,0.00199999999999995,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,20.5358
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.0,0.0,3.0,0.0,2.0434,0.0,4.0,6.125,2.52,12.89,121.525997161865,1.8,33.984
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,1.0,0.0,4.0,0.0,2.2348,0.0,5.0,6.69421487603306,2.93877551020408,12.89,122.105997085571,1.38271604938272,41.743
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,1.0,5.0,0.0909090909090909,2.6897,1.0,6.0,9.09090909090909,3.1640625,20.23,136.108996391296,2.5,46.8068
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,5.0,6.0,0.625,0.586,0.0,7.0,9.0,6.125,35.53,120.062996864319,8.0,33.126
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,1.0,4.0,0.1,1.1522,3.0,5.0,8.1,3.40828402366864,70.1,128.089997291565,1.99111111111111,40.3119
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,6.0,7.0,0.4,3.4527,0.0,8.0,13.0666666666667,6.55401662049861,45.34,211.091996192932,4.57142857142857,61.0045
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,2.0,3.0,0.333333333333333,1.8198,0.0,4.0,7.0,3.06122448979592,9.23,88.0649976730347,6.0,31.357
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,1.0,2.0,5.0,0.2,-1.276,0.0,6.0,8.1,4.0,44.01,130.081996917725,3.11111111111111,34.4645
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.0,3.0,0.5,1.8541,0.0,4.0,5.0,4.0,0.0,106.938997268677,4.0,26.057
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,1.0,4.0,0.1,1.8236,1.0,5.0,8.1,3.40828402366864,66.05,134.069996833801,1.99111111111111,36.9288
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,4.0,5.0,0.571428571428571,2.1557,0.0,6.0,8.0,5.14285714285714,17.07,100.0759973526,7.2,34.823
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,3.0,0.0,2.9934,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.48760330578512,36.462
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,2.0,3.0,0.5,0.7788,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,21.9938
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,1.0,5.0,0.1,0.9103,2.0,6.0,8.1,3.40828402366864,57.53,132.073996543884,1.99111111111111,35.1591
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,2.0,3.0,0.4,1.3755,0.0,4.0,6.0,3.2,17.07,76.0539979934692,3.0,25.589
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,4.0,8.0,0.307692307692308,2.4885,1.0,9.0,11.0769230769231,6.45333333333333,41.82,189.556995391846,4.6875,53.6088
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,1.0,4.0,0.111111111111111,1.6382,0.0,5.0,7.11111111111111,3.2396694214876,17.07,119.073996543884,1.70414201183432,31.7875
+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%2C1H3,0.0,9.0,13.0,0.529411764705882,4.952,1.0,14.0,15.0588235294118,9.97229916897507,26.02,206.182994842529,7.84,77.1684
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,3.0,4.0,0.375,1.5141,0.0,5.0,9.0,3.92,26.3,116.074996948242,4.5,36.042
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,0.0,3.0,0.0,2.3034,0.0,4.0,6.125,2.52,0.0,96.0879974365234,1.48760330578512,35.916
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,3.0,6.0,0.3,2.2845,1.0,7.0,8.1,4.7603305785124,12.03,122.105997085571,3.11111111111111,45.1287
+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%29,0.0,4.0,7.0,0.266666666666667,2.3964,1.0,8.0,13.0666666666667,6.55401662049861,51.05,194.124995231628,4.57142857142857,58.8218
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.9359,0.0,8.0,10.0,7.11111111111111,17.07,124.097996711731,9.14285714285714,44.057
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,1.0,5.0,0.111111111111111,1.8674,1.0,6.0,7.11111111111111,3.2396694214876,12.03,117.081996917725,2.0,35.9467
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,6.0,7.0,0.75,2.3392,1.0,8.0,9.0,8.0,20.23,112.086997032166,8.0,40.4618
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,1.0,4.0,0.0833333333333333,2.57708,0.0,5.0,10.0833333333333,3.80622837370242,23.79,167.088994979858,2.49307479224377,36.159
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,2.0,5.0,0.2,2.8114,0.0,6.0,8.1,4.0,0.0,120.109996795654,2.28571428571429,45.198
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,0.0,4.0,0.0,3.6468,0.0,5.0,7.11111111111111,2.72222222222222,0.0,178.424995422363,1.70414201183432,41.472
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,3.0,5.0,0.272727272727273,2.5328,0.0,6.0,9.09090909090909,4.79289940828402,3.24,134.116996765137,2.5,50.003
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,1.0,4.0,0.125,1.7283,1.0,5.0,6.125,3.11111111111111,12.03,98.0839977264404,1.8,35.9887
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,2.0,3.0,0.333333333333333,0.5545,0.0,4.0,7.0,3.06122448979592,34.14,92.0529975891113,6.0,25.979
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,1.0,5.0,0.1,1.7002,1.0,6.0,8.1,3.40828402366864,71.84,132.077997207642,2.28571428571429,39.6764
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,4.0,5.0,0.666666666666667,0.8086,1.0,6.0,7.0,6.0,27.64,86.072998046875,6.0,34.0311
+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%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.8715,0.0,10.0,16.84375,5.52268244575937,40.13,272.217992782593,2.51239669421488,87.5935
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,0.0,4.0,0.0,3.7114,2.0,5.0,10.0833333333333,3.39506172839506,40.46,245.875993728638,1.5625,49.8116
+InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,5.0,6.0,0.357142857142857,3.0631,0.0,7.0,12.0714285714286,5.77777777777778,0.0,170.149995803833,3.27272727272727,62.0294
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,0.0,2.0,0.0,1.9725,0.0,3.0,3.9375,1.2396694214876,0.0,84.076997756958,0.489795918367347,29.971
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,4.0,5.0,0.666666666666667,2.5396,0.0,6.0,7.0,6.0,25.3,104.132999420166,6.0,37.907
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,1.0,2.0,0.25,0.1793,0.0,3.0,5.0,2.25,26.3,68.0309982299805,4.0,17.69
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,4.0,0.0,2.3174,1.0,5.0,8.1,2.93877551020408,20.23,124.097996711731,1.55017301038062,42.3178
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,1.0,3.0,0.2,0.3905,1.0,4.0,6.0,3.2,20.23,76.0539979934692,5.33333333333333,25.1308
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,2.0,3.0,0.4,1.2314,0.0,4.0,6.0,3.2,17.07,76.0539979934692,3.0,25.519
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,2.0,6.0,0.166666666666667,1.2169,1.0,7.0,10.0833333333333,4.296875,88.91,160.087996482849,2.77777777777778,43.7819
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,1.0,5.0,0.111111111111111,1.8312,1.0,6.0,7.11111111111111,3.2396694214876,26.02,110.094997406006,2.0,40.2324
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,3.0,5.0,0.5,1.335,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.1338
+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%2C1-2H3,0.0,8.0,10.0,0.444444444444444,6.0709,0.0,11.0,16.0555555555556,8.22684310018904,110.96,326.746999740601,6.144,87.53
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0,3.0,0.0,1.3922,1.0,4.0,5.14285714285714,2.34375,20.23,88.0649976730347,1.5,28.1068
+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,0.0,7.0,10.0,0.466666666666667,4.3963,1.0,11.0,16.0,8.14404432132964,20.23,196.163994789124,9.953125,72.4768
+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%2C9H2,1.0,3.0,8.0,0.166666666666667,1.5718,0.0,9.0,13.4320987654321,5.76,87.18,238.202996253967,4.0,62.0055
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,1.0,2.0,0.2,2.1386,0.0,3.0,6.0,2.22222222222222,0.0,72.0659980773926,3.0,29.628
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,1.0,0.0,2.0,0.0,0.983,0.0,3.0,4.16666666666667,1.63265306122449,26.03,78.0499982833862,0.979591836734694,21.24
+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%2C1-4H3,0.0,9.0,11.0,0.473684210526316,0.812299999999999,1.0,12.0,17.0526315789474,9.8336483931947,53.53,246.156993865967,5.47919143876338,75.2214
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,2.0,6.0,0.181818181818182,1.9305,0.0,7.0,9.09090909090909,4.13265306122449,62.89,146.080996513367,2.5,40.6515
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,4.0,0.125,2.249,0.0,5.0,6.125,3.11111111111111,0.0,96.0879974365234,1.8,35.82
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,3.0,5.0,0.5,1.335,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.1338
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,1.0,2.0,4.0,0.25,1.4731,1.0,5.0,6.125,3.11111111111111,4.44,121.525997161865,1.8,35.1369
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,1.0,2.0,0.25,-1.3909,2.0,3.0,5.0,2.25,47.87,66.0389986038208,4.0,21.5699
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,4.0,0.142857142857143,2.9188,0.0,5.0,8.0,3.9375,0.0,96.0879974365234,7.2,38.862
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,0.0,4.0,0.0,2.4046,2.0,5.0,8.1,2.93877551020408,40.46,174.969995498657,1.75,39.7916
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,2.0,5.0,0.2,2.4268,1.0,6.0,8.1,4.0,12.03,122.105997085571,2.6508875739645,45.3427
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,13.0,14.0,0.764705882352941,3.2334,0.0,15.0,18.0,13.4320987654321,52.6,232.149993896484,13.2871972318339,70.202
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,3.0,0.0,0.42366,0.0,4.0,5.0,4.0,47.58,64.0469989776611,4.0,15.843
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,0.0,4.0,0.0,2.0116,0.0,5.0,6.50887573964497,2.025,17.07,136.108996391296,0.816326530612245,42.052
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,1.0,4.0,0.1,2.7714,0.0,5.0,8.1,3.40828402366864,45.82,153.523996353149,2.28571428571429,40.274
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,1.0,5.0,0.0909090909090909,2.3536,1.0,6.0,9.09090909090909,3.6,71.84,167.530996322632,2.21453287197232,44.6864
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,2.0,0.0,0.4663,1.0,3.0,4.0,3.0,32.59,54.0279989242554,4.0,15.9525
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,1.0,4.0,0.1,1.8581,1.0,5.0,8.1,3.40828402366864,37.3,151.527996063232,1.99111111111111,38.5043
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,8.0,9.0,0.8,2.369,1.0,10.0,11.0,10.0,27.64,134.116996765137,10.0,52.4991
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,4.0,6.0,0.5,1.5608,1.0,7.0,9.0,6.125,20.23,112.086997032166,5.87755102040816,38.9818
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,11.0,12.0,0.846153846153846,3.5393,1.0,13.0,14.0,13.0,27.64,170.149995803833,13.0909090909091,66.3501
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,3.0,9.0,0.176470588235294,3.9103,0.0,10.0,12.4567474048443,6.07438016528926,55.05,206.135994911194,3.76923076923077,61.78
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,1.0,3.0,0.166666666666667,0.7806,1.0,4.0,7.0,2.34375,20.23,88.0649976730347,2.66666666666667,29.7478
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,2.0,3.0,0.5,0.0284,1.0,4.0,5.0,4.0,27.64,62.0509986877441,4.0,24.7971
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,3.0,0.0,3.2116,0.0,4.0,6.125,2.52,0.0,231.873996734619,1.48760330578512,41.842
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.0,0.0,2.575,0.0,2.0,4.0,1.33333333333333,0.0,392.722997665405,0.0,45.848
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,1.0,2.0,0.2,1.3254,2.0,3.0,6.0,2.22222222222222,44.08,124.933997154236,3.0,25.8495
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,1.0,0.0,3.0,0.0,0.9262,1.0,4.0,6.125,2.52,25.84,102.071997642517,1.8,31.2876
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,2.0,3.0,0.25,1.4431,1.0,4.0,9.0,2.31952662721893,27.64,110.094997406006,8.0,43.1731
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,2.0,5.0,0.181818181818182,1.2133,1.0,6.0,9.09090909090909,4.13265306122449,46.53,144.08499622345,2.21453287197232,40.0463
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,1.0,5.0,0.0909090909090909,2.8662,1.0,6.0,9.09090909090909,4.13265306122449,32.59,161.546996116638,2.21453287197232,46.9698
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,4.0,0.0,2.6118,0.0,5.0,7.11111111111111,2.72222222222222,0.0,108.098997116089,1.70414201183432,40.653
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,4.0,5.0,0.5,1.3716,0.0,6.0,9.0,4.83950617283951,26.3,116.074996948242,5.87755102040816,35.994
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.1298,0.0,8.0,10.0,7.11111111111111,26.3,128.085996627808,9.14285714285714,40.775
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,2.0,6.0,0.166666666666667,2.5494,0.0,7.0,10.0833333333333,4.296875,91.64,164.075996398926,2.77777777777778,44.086
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.0,3.0,0.5,2.1663,0.0,4.0,5.0,4.0,0.0,195.840997695923,4.0,32.205
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.0,1.0,4.0,0.111111111111111,1.2842,0.0,5.0,7.11111111111111,3.2396694214876,29.96,114.082997322083,2.0,34.2415
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,0.0,1.0,0.0,1.2796,0.0,2.0,3.2,1.44,13.14,64.0429983139038,0.64,18.708
+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%2C1-2H3,0.0,10.0,14.0,0.5,3.6004,0.0,15.0,18.05,10.6875,52.6,256.171993255615,7.02551020408163,76.823
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,2.0,7.0,0.166666666666667,1.34488,0.0,8.0,10.0833333333333,4.88888888888889,50.09,154.103996276855,2.77777777777778,42.4965
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,9.0,7.0,0.6,1.7579,0.0,8.0,16.0,9.07407407407407,82.14,218.099994659424,5.77777777777778,52.905
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,1.0,4.0,0.0833333333333333,2.4267,1.0,5.0,10.0833333333333,3.39506172839506,26.02,174.075994491577,2.49307479224377,35.8144
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,1.0,5.0,0.0909090909090909,2.8768,2.0,6.0,9.09090909090909,3.6,44.08,184.988995552063,2.21453287197232,45.9195
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,1.0,2.0,0.333333333333333,-0.3617,1.0,3.0,4.0,3.0,27.64,50.0399990081787,4.0,20.1801
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,0.0,4.0,0.0,2.354,1.0,5.0,7.11111111111111,2.72222222222222,20.23,135.52899646759,1.70414201183432,37.8538
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,1.0,4.0,0.0909090909090909,1.4058,2.0,5.0,9.09090909090909,3.6,92.07,148.076996803284,2.21453287197232,41.3412
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,1.0,2.0,0.333333333333333,-1.7794,2.0,3.0,4.0,3.0,47.87,54.0279989242554,4.0,16.9749
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,3.0,6.0,0.25,2.3901,1.0,7.0,10.0833333333333,4.296875,20.23,148.119996070862,4.59183673469388,51.0608
+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%2C1-2H3,0.0,10.0,12.0,0.666666666666667,2.2292,0.0,13.0,16.0,11.484375,52.6,208.127994537354,11.3244444444444,60.874
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,12.0,9.0,0.75,4.5446,0.0,10.0,17.0,11.1111111111111,54.57,239.10199546814,9.679012345679,70.1865
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,4.0,7.0,0.363636363636364,2.8655,0.0,8.0,9.09090909090909,5.625,9.23,136.108996391296,3.78698224852071,46.845
+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%29,0.0,2.0,7.0,0.142857142857143,3.1005,1.0,8.0,12.0714285714286,5.18559556786704,35.83,223.017994880676,3.59183673469388,59.8728
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,1.0,1.0,5.0,0.111111111111111,1.9524,0.0,6.0,7.11111111111111,3.2396694214876,12.89,110.094997406006,2.0,38.352
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,3.0,4.0,0.6,2.2442,0.0,5.0,6.0,5.0,0.0,118.949996948242,5.33333333333333,30.674
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,1.0,0.0,3.0,0.0,2.354,0.0,4.0,7.11111111111111,1.74222222222222,9.23,112.086997032166,1.70414201183432,38.477
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,2.0,3.0,0.5,-2.1397,2.0,4.0,5.0,4.0,55.28,64.0469989776611,4.0,24.3952
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,6.0,0.153846153846154,2.255,1.0,7.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.72108843537415,45.7508
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,2.0,5.0,0.181818181818182,1.2133,1.0,6.0,9.09090909090909,4.13265306122449,46.53,144.08499622345,1.97530864197531,40.0463
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,9.0,11.0,0.75,4.43088,0.0,12.0,13.0,12.0,23.79,158.138996124268,12.0,57.457
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,1.0,4.0,0.111111111111111,2.118,0.0,5.0,7.11111111111111,3.2396694214876,45.82,118.070997238159,2.0,35.264
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,1.0,3.0,0.142857142857143,1.0266,1.0,4.0,8.0,2.52,20.23,100.0759973526,2.22222222222222,34.2948
+InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,4.0,7.0,0.25,1.7742,1.0,8.0,14.0625,5.55765595463138,100.1,224.199996948242,2.48828125,61.9617
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,1.0,1.0,6.0,0.0769230769230769,2.7486,0.0,7.0,8.59171597633136,4.296875,12.89,146.127996444702,2.25,49.673
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,5.0,6.0,0.714285714285714,1.1987,1.0,7.0,8.0,7.0,27.64,98.0839977264404,7.2,38.6481
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,1.0,3.0,0.25,1.9777,0.0,4.0,5.0,4.0,0.0,106.938997268677,4.0,25.713
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,2.0,6.0,0.166666666666667,1.6034,1.0,7.0,10.0833333333333,4.296875,46.53,156.095995903015,2.49307479224377,44.6633
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,2.0,5.0,0.166666666666667,1.9758,1.0,6.0,10.0833333333333,4.296875,46.53,223.988995552063,2.25,47.7463
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,3.0,8.0,0.176470588235294,2.6114,1.0,9.0,12.4567474048443,6.07438016528926,46.53,204.139994621277,3.49519890260631,59.5073
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.0,0.0,3.0,0.0,2.4328,0.0,4.0,5.76,2.31952662721893,13.14,112.086997032166,0.996539792387543,36.214
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,4.0,0.0,1.5772,1.0,5.0,6.125,2.52,26.02,98.0839977264404,1.8,35.5914
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,2.0,6.0,0.166666666666667,0.8844,2.0,7.0,10.0833333333333,4.296875,66.76,160.083995819092,2.49307479224377,41.1111
+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%29,0.0,3.0,8.0,0.2,2.9067,1.0,9.0,13.0666666666667,5.36507936507936,41.82,190.136995315552,4.16528925619835,61.7578
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,1.0,4.0,0.1,1.4714,1.0,5.0,8.1,3.40828402366864,43.09,126.093997001648,2.28571428571429,40.8589
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,3.0,7.0,0.25,1.4455,1.0,8.0,10.0833333333333,4.88888888888889,52.32,154.103996276855,3.11418685121107,46.8109
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,2.0,5.0,0.166666666666667,2.5839,0.0,6.0,10.0833333333333,4.296875,62.89,181.533995628357,2.49307479224377,45.6615
+InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,4.0,0.111111111111111,0.0501,0.0,5.0,7.11111111111111,3.2396694214876,40.13,116.074996948242,2.0,31.459
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,1.0,2.0,0.25,0.0268000000000002,1.0,3.0,5.0,2.25,27.64,62.0509986877441,4.0,24.7751
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,2.0,4.0,0.181818181818182,1.9305,0.0,5.0,9.09090909090909,4.13265306122449,62.89,146.080996513367,2.21453287197232,40.6515
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,0.0,4.0,0.0,3.3018,0.0,5.0,7.11111111111111,2.72222222222222,0.0,154.982995986938,1.70414201183432,41.199
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,1.0,5.0,0.0833333333333333,3.8494,0.0,6.0,10.0833333333333,3.80622837370242,17.07,218.445994377136,2.04081632653061,51.4765
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,7.0,8.0,0.7,3.326,0.0,9.0,11.0,8.1,17.07,136.108996391296,10.0,48.674
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,1.0,4.0,0.1,1.2756,3.0,5.0,8.1,3.40828402366864,64.31,130.081996917725,1.99111111111111,37.5643
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,2.0,0.0,-0.3881,1.0,3.0,4.0,3.0,20.23,52.0319986343384,4.0,15.9188
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,3.0,6.0,0.25,1.5689,1.0,7.0,10.0833333333333,4.88888888888889,46.53,156.095995903015,2.77777777777778,44.0633
+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%2Fs1,0.0,4.0,8.0,0.181818181818182,5.5024,1.0,9.0,17.3553719008264,5.89387755102041,20.23,256.218993186951,3.34710743801653,91.1478
+InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,4.0,0.1,1.8833,0.0,5.0,8.1,2.93877551020408,0.0,122.105997085571,2.28571428571429,46.008
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,1.0,2.0,5.0,0.222222222222222,-1.1714,3.0,6.0,7.11111111111111,3.92,48.69,114.08699798584,2.3801652892562,36.3506
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,1.0,4.0,0.111111111111111,4.7574,0.0,5.0,10.0,4.0,0.0,260.761993408203,3.11111111111111,49.17
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,4.0,7.0,0.307692307692308,2.3059,0.0,8.0,11.0769230769231,5.671875,26.3,164.118995666504,4.1522491349481,51.052
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,1.0,2.0,0.333333333333333,0.2175,1.0,3.0,4.0,3.0,20.23,75.4739980697632,4.0,17.8058
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,2.0,0.0,1.6866,0.0,3.0,4.16666666666667,2.22222222222222,0.0,72.0659980773926,1.33333333333333,26.442
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,4.0,0.0,3.6797,1.0,5.0,8.1,2.93877551020408,20.23,327.776995658875,1.75,51.2068
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.133333333333333,2.9176,0.0,8.0,10.5155555555556,5.18559556786704,17.07,172.141995429993,2.75,56.3165
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.1298,0.0,8.0,10.0,7.11111111111111,26.3,128.085996627808,7.0,40.775
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,2.0,3.0,0.25,3.3166,0.0,4.0,9.0,2.31952662721893,25.3,128.154998779297,8.0,47.097
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,4.0,8.0,0.266666666666667,0.842,1.0,9.0,13.0666666666667,5.915,78.62,198.112995147705,3.2256,53.5334
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,4.0,5.0,0.571428571428571,0.3166,0.0,6.0,8.0,5.14285714285714,40.13,104.063997268677,7.2,29.8355
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,2.0,3.0,0.333333333333333,1.5574,1.0,4.0,7.0,2.34375,20.23,88.0649976730347,2.66666666666667,31.2058
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,4.0,5.0,0.666666666666667,1.559,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.2278
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,2.0,3.0,0.4,0.5694,0.0,4.0,6.0,3.2,26.3,80.0419979095459,5.33333333333333,22.307
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,1.0,2.0,0.2,1.2314,0.0,3.0,6.0,2.22222222222222,17.07,76.0539979934692,3.0,25.519
+InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,2.0,1.0,5.0,0.0769230769230769,2.0004,1.0,6.0,8.59171597633136,3.80622837370242,17.33,148.123996734619,1.8595041322314,47.5849
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,3.0,7.0,0.230769230769231,1.9046,0.0,8.0,11.0769230769231,5.0242214532872,72.12,174.090995788574,3.0,46.6035
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,5.0,5.0,0.625,2.1951,1.0,6.0,9.0,6.125,20.23,112.086997032166,4.5,40.3918
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,9.0,10.0,0.75,4.1062,0.0,11.0,13.0,10.0833333333333,17.07,160.130995750427,12.0,57.908
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,2.0,6.0,0.166666666666667,3.0798,1.0,7.0,10.0833333333333,3.80622837370242,20.23,148.119996070862,2.49307479224377,51.4238
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,2.0,5.0,0.2,3.0684,0.0,6.0,8.1,4.0,0.0,143.551996231079,2.28571428571429,46.09
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.47308,1.0,6.0,9.09090909090909,3.6,44.02,367.890995979309,1.97530864197531,58.2558
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,1.0,4.0,0.0833333333333333,2.4267,1.0,5.0,10.0833333333333,3.39506172839506,26.02,174.075994491577,2.49307479224377,35.8144
+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%2C1-2H3,0.0,4.0,6.0,0.235294117647059,3.7685,1.0,7.0,15.0588235294118,6.25,111.87,228.11899471283,3.48444444444444,64.4568
+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,1.0,2.0,6.0,0.153846153846154,0.9952,1.0,7.0,8.59171597633136,4.296875,24.39,148.123996734619,2.49307479224377,45.0881
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,1.0,2.0,0.333333333333333,-2.5298,2.0,3.0,4.0,3.0,55.28,52.0359992980957,4.0,19.7782
+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%2C1-2H3,0.0,2.0,9.0,0.0909090909090909,6.0373,2.0,10.0,17.3553719008264,6.24567474048443,40.46,353.974990844727,3.34710743801653,88.3816
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,0.0,2.0,0.0,2.5106,0.0,3.0,4.16666666666667,1.63265306122449,28.24,160.014999389648,0.979591836734694,32.019
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,0.0,4.0,0.0,2.52008,0.0,5.0,8.1,3.40828402366864,23.79,145.547996520996,1.75,40.904
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,2.0,0.0,2.5017,0.0,3.0,5.0,2.25,0.0,130.380996704102,4.0,25.642
+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%29,0.0,3.0,8.0,0.2,1.9836,1.0,9.0,13.0666666666667,5.915,45.06,192.132995605469,3.8109640831758,62.1218
+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%2C1-2H3,1.0,6.0,8.0,0.333333333333333,5.3687,0.0,9.0,16.0555555555556,6.9632,82.48,339.502995491028,4.56599286563615,77.658
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,2.0,6.0,0.181818181818182,1.8615,1.0,7.0,9.09090909090909,4.13265306122449,43.09,138.104996681213,2.5,45.4759
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,2.0,0.25,0.6347,1.0,3.0,5.0,2.25,20.23,64.0429983139038,4.0,21.9238
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0,0.0,2.0,0.0,1.0816,0.0,3.0,4.16666666666667,2.22222222222222,12.89,74.0619983673096,1.33333333333333,24.237
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,3.0,4.0,0.6,0.4185,1.0,5.0,6.0,5.0,27.64,74.0619983673096,5.33333333333333,29.4141
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.0,3.0,0.4,2.0714,0.0,4.0,6.0,3.2,0.0,142.391996383667,3.0,31.081
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,2.0,6.0,0.2,2.3447,1.0,7.0,8.1,4.0,20.23,124.097996711731,2.6508875739645,42.1018
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,3.0,5.0,0.2,2.4072,1.0,6.0,13.0666666666667,5.36507936507936,92.35,269.99399471283,2.57142857142857,56.5683
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.57068,1.0,6.0,9.09090909090909,3.6,44.02,184.988995552063,1.97530864197531,42.8418
+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%29,0.0,2.0,7.0,0.153846153846154,3.9914,1.0,8.0,11.0769230769231,5.0242214532872,32.59,209.010994911194,3.32409972299169,56.4768
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,5.0,6.0,0.714285714285714,1.9491,1.0,7.0,8.0,7.0,20.23,100.0759973526,7.2,35.8448
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,0.0,5.0,0.0,2.0119,0.0,6.0,9.55102040816327,3.63,34.14,164.118995666504,1.64609053497942,48.86
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,0.0,3.0,0.0,2.9934,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.8,36.462
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,9.0,10.0,0.818181818181818,2.7591,1.0,11.0,12.0,11.0,27.64,146.127996444702,11.1111111111111,57.1161
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,1.0,4.0,0.1,2.2916,0.0,5.0,8.1,3.40828402366864,17.07,154.526995658875,1.75,36.7975
+InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,4.0,7.0,0.25,1.6093,1.0,8.0,14.0625,5.55765595463138,85.08,208.131995201111,2.48828125,54.7597
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.142857142857143,3.4789,0.0,8.0,9.55102040816327,5.0242214532872,9.23,160.130995750427,3.0,52.958
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,6.0,10.0,0.428571428571429,3.2279,1.0,11.0,12.0714285714286,7.3125,35.25,174.13799571991,5.48096885813149,60.4914
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,0.0,4.0,0.0,4.0058,1.0,5.0,9.09090909090909,3.1640625,20.23,229.876994132996,1.6,48.1468
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,6.0,7.0,0.6,0.5027,0.0,8.0,11.0,6.69421487603306,52.6,148.072996139526,6.4,37.883
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,0.0,5.0,0.0,1.27568,1.0,6.0,9.09090909090909,3.6,56.91,140.10099697113,1.97530864197531,40.0908
+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%29,1.0,4.0,7.0,0.25,1.7368,2.0,8.0,14.0625,5.55765595463138,82.25,208.131995201111,3.02972651605232,56.702
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,7.0,7.0,0.7,2.045,0.0,8.0,11.0,8.1,20.31,138.104996681213,6.4,47.453
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.0,0.0,1.9864,0.0,2.0,4.0,1.33333333333333,0.0,118.369997024536,0.0,21.347
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,4.0,7.0,0.285714285714286,2.0509,1.0,8.0,12.0714285714286,5.77777777777778,40.54,178.125995635986,2.99432892249527,57.0553
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,0.0,4.0,0.0,1.86668,0.0,5.0,7.11111111111111,3.2396694214876,23.79,110.094997406006,1.70414201183432,35.894
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,3.0,4.0,0.428571428571429,3.1846,0.0,5.0,8.0,3.9375,50.6,136.200000762939,7.2,45.454
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,1.0,4.0,0.111111111111111,1.57,2.0,5.0,7.11111111111111,3.2396694214876,44.08,114.082997322083,2.0,35.8995
+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%29,0.0,3.0,6.0,0.25,1.4455,1.0,7.0,10.0833333333333,4.88888888888889,52.32,154.103996276855,3.11418685121107,46.8109
+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%2C1-2H3,0.0,10.0,13.0,0.5,3.6004,0.0,14.0,18.05,10.6875,52.6,256.171993255615,7.02551020408163,76.823
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,0.0,2.0,0.0,0.7181,1.0,3.0,4.16666666666667,1.63265306122449,28.68,76.0579986572266,0.979591836734694,23.3247
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,1.0,1.0,4.0,0.125,1.644,0.0,5.0,6.125,3.11111111111111,12.89,98.0839977264404,1.8,33.615
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,2.0,0.0,3.0682,0.0,3.0,6.0,2.22222222222222,0.0,165.833995819092,3.0,30.438
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,4.0,7.0,0.363636363636364,3.4193,0.0,8.0,9.09090909090909,5.625,0.0,132.12099647522,3.78698224852071,49.671
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,0.0,3.0,0.0,1.7006,1.0,4.0,6.125,2.52,20.23,100.0759973526,1.48760330578512,32.8438
+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%2C14H2,0.0,3.0,9.0,0.166666666666667,2.1936,2.0,10.0,13.4320987654321,6.25,72.55,218.146994590759,3.72889417360285,63.9197
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,4.0,5.0,0.5,0.0979999999999999,1.0,6.0,9.0,4.83950617283951,46.53,120.062996864319,4.5,32.8588
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,1.0,4.0,0.0909090909090909,2.7297,1.0,5.0,9.09090909090909,3.6,37.3,275.882995605469,1.97530864197531,48.8943
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,2.0313,1.0,5.0,6.125,2.52,26.02,165.976997375488,1.8,38.5544
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.0,2.0,0.2,2.5938,0.0,3.0,6.0,2.22222222222222,0.0,165.833995819092,3.0,30.988
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,1.0,5.0,0.1,2.061,0.0,6.0,8.1,3.40828402366864,3.24,122.105997085571,2.28571428571429,45.506
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,3.0,6.0,0.333333333333333,1.2432,1.0,7.0,10.0,5.76,79.48,152.13399887085,5.53086419753086,43.6968
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,2.0,5.0,0.166666666666667,2.5179,0.0,6.0,10.0833333333333,3.80622837370242,17.07,169.080994606018,2.77777777777778,36.8315
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,0.0,3.0,0.0,2.0456,1.0,4.0,6.125,2.52,20.23,123.517996788025,1.48760330578512,33.1168
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,7.0,8.0,0.777777777777778,3.699,0.0,9.0,10.0,9.0,0.0,120.109996795654,9.14285714285714,48.096
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,3.0,6.0,0.272727272727273,2.0483,0.0,7.0,9.09090909090909,4.79289940828402,26.3,140.096996307373,3.26530612244898,43.162
+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%2C1-3H3,0.0,4.0,10.0,0.2,4.5889,0.0,11.0,15.39,6.63520408163265,26.3,236.184993743896,4.5,77.0455
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,4.0,5.0,0.571428571428571,1.3496,0.0,6.0,8.0,5.14285714285714,26.3,104.063997268677,7.2,31.541
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,0.0,4.0,0.0,1.7512,2.0,5.0,7.11111111111111,2.72222222222222,40.46,139.516996383667,1.70414201183432,34.7816
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,1.0,4.0,0.125,0.4285,1.0,5.0,6.125,3.11111111111111,27.64,98.0839977264404,1.8,35.1681
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,2.0,3.0,0.285714285714286,1.6593,1.0,4.0,8.0,3.11111111111111,20.23,100.0759973526,2.8125,35.6828
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,1.0,2.0,0.25,-2.1413,2.0,3.0,5.0,2.25,55.28,64.0469989776611,4.0,24.3732
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,1.0,2.0,5.0,0.153846153846154,0.2478,0.0,6.0,11.0769230769231,4.48148148148148,72.71,188.166997909546,2.08333333333333,47.5494
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,1.0,5.0,0.1,2.8059,0.0,6.0,8.1,3.40828402366864,17.07,170.981995582581,1.99111111111111,41.8495
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,3.0,6.0,0.3,1.0065,1.0,7.0,8.1,4.7603305785124,33.12,126.093997001648,3.11111111111111,39.6438
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.0,0.0,1.4215,0.0,2.0,3.0,2.0,0.0,82.9169979095459,0.0,16.573
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,5.0,6.0,0.714285714285714,2.4926,0.0,7.0,8.0,7.0,50.6,136.200000762939,7.2,45.998
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,4.0,4.0,0.571428571428571,-1.0966,2.0,5.0,8.0,5.14285714285714,24.67,102.071997642517,3.6734693877551,36.1315
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,1.0,5.0,0.1,2.2571,0.0,6.0,8.1,3.40828402366864,45.82,137.068996429443,2.28571428571429,35.222
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,1.0,2.0,0.166666666666667,1.6215,0.0,3.0,7.0,1.85185185185185,17.07,88.0649976730347,2.66666666666667,30.136
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,4.0,6.0,0.266666666666667,1.915,0.0,7.0,13.0666666666667,5.915,44.76,196.116994857788,2.76543209876543,56.1025
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,10.0,11.0,0.769230769230769,4.4963,0.0,12.0,14.0,11.0769230769231,17.07,172.141995429993,13.0909090909091,62.525
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,3.0,4.0,0.6,2.5866,0.0,5.0,6.0,5.0,0.0,72.0659980773926,5.33333333333333,29.816
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,1.0,4.0,0.0909090909090909,4.4696,0.0,5.0,9.09090909090909,3.6,0.0,225.888994216919,1.97530864197531,50.909
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,5.0,7.0,0.384615384615385,0.3115,1.0,8.0,14.0,7.3125,99.79,206.161997795105,5.48096885813149,56.7168
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,1.0,2.0,8.0,0.125,3.0751,0.0,9.0,11.484375,5.36507936507936,29.96,254.041995048523,2.98224852071006,61.8115
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,0.0,3.0,0.0,2.4017,0.0,4.0,7.63888888888889,1.83673469387755,17.07,136.108996391296,0.665972944849116,44.236
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,3.0,0.0,1.2688,1.0,4.0,5.14285714285714,2.34375,26.02,86.072998046875,1.5,30.8544
\ No newline at end of file
diff --git a/cv/data/csv/FHM_topological.csv b/cv/data/csv/FHM_topological.csv
index 3509a23..072142b 100644
--- a/cv/data/csv/FHM_topological.csv
+++ b/cv/data/csv/FHM_topological.csv
@@ -1,536 +1,536 @@
-SMILES,khs.aasC,MDEC-23,ATSp1,TopoPSA,Kier2,VP-0,Kier3,C1SP2,ECCEN,ATSc1,C2SP2,khs.sCl,ATSm1,fragC,ATSc2,khs.sssN,ATSc3,ATSm2,ATSc4,ATSm4,khs.dsCH,ATSm5
-InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,3.0,6.5518536567688,847.81689453125,26.0200004577637,4.48148155212402,8.96410179138184,2.47933888435364,0.0,119.0,0.015455124899745,4.0,,13.3599882125854,868.010009765625,-0.00742755923420191,0.0,0.00429212581366301,13.1661853790283,-0.00341051910072565,19.6647415161133,0.0,16.8309268951416
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,8.59655952453613,575.871765136719,0.0,2.93877553939819,5.61880207061768,1.38271605968475,0.0,90.0,0.0,8.0,0.0,10.0,271.0,0.0,0.0,0.0,11.0,0.0,12.0,0.0,6.0
-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,4.0,12.3619976043701,1788.92126464844,20.2299995422363,6.01171875,13.7354831695557,3.27662110328674,0.0,301.0,0.276212781667709,10.0,,59.3382377624512,520.059997558594,-0.0928479954600334,0.0,-0.105688974261284,31.0907783508301,0.0800458118319511,64.6417007446289,0.0,60.6526908874512
-InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,458.41357421875,0.0,8.0,7.91370868682861,8.0,0.0,96.0,0.0292395427823067,0.0,0.0,52.2580909729004,553.010009765625,-0.011964843608439,0.0,-0.0024591232649982,13.6526756286621,-0.000189749858691357,11.6526756286621,0.0,10.6526756286621
-InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,3.0,7.48569059371948,481.136322021484,71.4400024414062,4.296875,5.92857313156128,2.49307489395142,1.0,108.0,0.254011958837509,5.0,,15.4578638076782,157.050003051758,-0.0572173036634922,,0.0199058409780264,13.9373016357422,-0.0163180157542229,19.1552925109863,1.0,17.0405712127686
-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%29,1.0,7.5181999206543,1080.85302734375,82.25,5.32544374465942,9.29096126556396,2.29072308540344,2.0,210.0,0.415953427553177,5.0,,20.0433826446533,628.049987792969,-0.294875830411911,,0.26962611079216,19.6610164642334,-0.326041221618652,35.3180313110352,0.0,35.7520942687988
-InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,2.0,6.4474196434021,500.467834472656,20.2299995422363,4.0,5.74817848205566,2.28571438789368,1.0,90.0,0.0568943209946156,6.0,,10.7744693756104,310.010009765625,-0.0203997883945704,,-4.73992258775979e-05,10.3320922851562,-0.0117712048813701,11.9962759017944,1.0,7.66418409347534
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,3.0,7.9441785812378,538.579895019531,46.5299987792969,4.88888883590698,6.78021812438965,2.77777767181396,1.0,126.0,0.343913793563843,5.0,,14.3234071731567,352.029998779297,-0.139459997415543,,-0.0706979557871819,13.3283681869507,0.0953141078352928,17.7670211791992,1.0,12.9925518035889
-InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,3.04182171821594,296.036651611328,20.2299995422363,2.34375,4.56009769439697,1.5,0.0,45.0,0.0754449218511581,0.0,0.0,7.77446889877319,319.010009765625,-0.023737970739603,0.0,-0.0129378978163004,7.33209180831909,-0.00100534723605961,5.66418409347534,0.0,1.33209192752838
-InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,2.0,6.59753942489624,442.905914306641,17.0699996948242,3.23966932296753,5.42889308929443,2.0,1.0,77.0,0.162755757570267,5.0,,17.4872226715088,124.019996643066,-0.0641821697354317,,-0.011807625181973,11.2838296890259,0.00860602036118507,13.5676584243774,1.0,6.61592149734497
-InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.0,7.16293048858643,1181.72241210938,50.5999984741211,5.77777767181396,8.89349842071533,3.59183669090271,0.0,212.0,0.00778403365984559,12.0,,26.2555065155029,443.019989013672,-7.53078056732193e-05,,-0.0047908453270793,24.4673233032227,-0.000177898575202562,28.3582820892334,0.0,20.0187110900879
-InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,1.0,2.55577230453491,285.550262451172,12.8900003433228,2.34375,4.25661468505859,1.5,2.0,45.0,0.0790878608822823,2.0,0.0,7.35998821258545,154.009994506836,-0.045289009809494,0.0,0.00784213375300169,7.33237028121948,-0.00532555440440774,5.33237028121948,0.0,1.0
-InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,2.14913988113403,414.335418701172,0.0,3.92000007629395,8.10499858856201,2.38016533851624,0.0,-1179869184.0,0.130238905549049,0.0,1.0,127.711402893066,184.029998779297,-0.101551689207554,0.0,0.0528423488140106,10.4502935409546,-0.0143275251612067,14.0213975906372,0.0,3.95173740386963
-InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,3.79983568191528,410.590240478516,29.4599990844727,4.76033067703247,5.65642690658569,3.11111116409302,0.0,107.0,0.245297655463219,6.0,,11.5489377975464,310.019989013672,-0.0937759652733803,,-0.108415715396404,10.9962759017944,0.0994012281298637,10.4386529922485,0.0,6.66418409347534
-InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,0.0,924.474060058594,82.2600021362305,19.7530860900879,17.1354961395264,18.1728401184082,0.0,593.0,1.10208320617676,0.0,0.0,37.0716972351074,3446.080078125,-0.837706208229065,0.0,0.350542187690735,37.7298355102539,0.190811038017273,38.0450286865234,0.0,39.2871360778809
-InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,3.0,7.30836629867554,544.865600585938,35.5299987792969,4.88888883590698,7.03414583206177,2.49307489395142,1.0,122.0,0.443446218967438,5.0,,14.3234071731567,352.029998779297,-0.215441599488258,,-0.00253133801743388,13.6604595184326,-0.116136096417904,18.3246440887451,1.0,14.8773059844971
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,708.911071777344,0.0,1.75,7.80336046218872,2.22222232818604,0.0,34.0,0.292480915784836,0.0,6.0,54.2765197753906,7.05999994277954,-0.109680347144604,0.0,-0.146240457892418,18.7104244232178,0.109680347144604,78.4147796630859,0.0,0.0
-InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,254.938232421875,20.2299995422363,2.55999994277954,5.53642177581787,1.99111115932465,0.0,55.0,0.504469215869904,0.0,0.0,16.7826461791992,199.050003051758,-0.111231498420238,0.0,-0.275249153375626,11.6592321395874,0.0797630771994591,27.04514503479,0.0,10.5413064956665
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.0,5.11154460906982,1162.05151367188,20.2299995422363,4.34911251068115,11.6019144058228,3.25,0.0,154.0,0.0542099289596081,3.0,,16.7744693756104,1360.01000976562,-0.022729180753231,0.0,0.00218277052044868,16.3320922851562,-0.00586500903591514,26.3283672332764,0.0,27.3246440887451
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,4.29827976226807,310.432037353516,40.4599990844727,2.51999998092651,4.20382833480835,1.48760330677032,0.0,54.0,0.121545106172562,6.0,,9.54893779754639,140.020004272461,-0.0249763056635857,,-0.0598856881260872,8.66418361663818,0.0249763056635857,10.1028366088867,0.0,2.66418385505676
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.0,5.3686580657959,686.434875488281,44.0800018310547,3.59999990463257,6.94705104827881,1.9753086566925,1.0,83.0,0.155389010906219,5.0,,27.559965133667,146.039993286133,-0.0541837848722935,0.0,0.0290083233267069,15.4017524719238,-0.127295270562172,27.7069778442383,0.0,35.3612976074219
-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%2C9H2,4.0,21.7918262481689,1623.82202148438,93.0599975585938,7.55264711380005,13.16273021698,3.45303201675415,2.0,512.0,0.666153132915497,10.0,0.0,29.6468143463135,1336.06005859375,-0.294239223003387,0.0,0.161400079727173,30.6567363739014,-0.280518293380737,53.306022644043,0.0,48.4113464355469
-InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,90.679801940918,23.7900009155273,3.0,2.7882137298584,4.0,0.0,14.0,0.172033786773682,0.0,1.0,12.0727415084839,13.0200004577637,-0.0367455296218395,0.0,-0.0858949795365334,5.11792278289795,0.0366236157715321,3.44227266311646,0.0,0.0
-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%29,2.0,5.24148273468018,478.036590576172,87.4899978637695,4.296875,5.89018821716309,2.77777767181396,2.0,112.0,0.504102468490601,5.0,0.0,15.4578638076782,157.050003051758,-0.232951000332832,0.0,-0.17574118077755,13.660737991333,0.276300132274628,18.7084178924561,0.0,13.6567354202271
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.0,11.3998241424561,761.106994628906,20.2299995422363,4.48148155212402,7.14336585998535,2.26843094825745,0.0,151.0,0.0548681356012821,10.0,,13.7744693756104,420.010009765625,-0.0177934914827347,,-0.00858548190444708,14.3320922851562,-0.00100874260533601,17.9962768554688,0.0,13.9962759017944
-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%2C1-5H3,0.0,4.36449432373047,808.315673828125,40.1599998474121,12.055401802063,12.4775476455688,9.60000038146973,0.0,263.0,0.763079643249512,0.0,0.0,21.4578647613525,1810.05004882812,-0.528468549251556,1.0,0.049226138740778,20.1552925109863,0.381618171930313,23.5422325134277,0.0,27.649845123291
-InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,2.0,8.04132747650146,576.357177734375,17.0699996948242,4.13265323638916,6.87234973907471,2.5,1.0,113.0,0.13846130669117,4.0,,11.7744693756104,419.010009765625,-0.0564054474234581,,-0.0115168718621135,11.3320922851562,-0.00465531554073095,13.6641836166382,1.0,8.66418361663818
-InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,2.82842707633972,337.836486816406,17.0699996948242,3.9375,5.84740591049194,2.8125,1.0,52.0,0.130903840065002,0.0,0.0,8.77446937561035,385.010009765625,-0.0452871806919575,0.0,-0.0154798505827785,7.33209180831909,-0.00441589532420039,8.66418361663818,1.0,4.66418409347534
-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%29,2.0,7.8262038230896,984.041931152344,41.8199996948242,10.7479343414307,12.0618238449097,8.0,1.0,386.0,0.278708189725876,6.0,,20.9089260101318,1594.03002929688,-0.146171599626541,,-0.0354526564478874,20.3286457061768,0.0979612991213799,23.214204788208,0.0,21.9928302764893
-InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,0.0,225.033569335938,0.0,4.0,5.08528137207031,4.0,0.0,24.0,0.0292395427823067,0.0,0.0,48.2580909729004,149.009994506836,-0.0119648426771164,0.0,-0.00245911232195795,9.6526756286621,-0.000189699014299549,7.65267562866211,0.0,6.65267562866211
-InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,2.00414514541626,421.639038085938,26.2999992370605,8.10000038146973,7.13648748397827,7.90123462677002,2.0,137.0,0.272670775651932,1.0,0.0,12.5489377975464,566.02001953125,-0.184270486235619,0.0,0.0762014463543892,10.9962759017944,-0.0233154874294996,10.3283681869507,1.0,7.66418409347534
-InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,2.82842707633972,786.697631835938,52.0400009155273,3.04709148406982,8.56047821044922,2.77777767181396,0.0,110.0,0.0502910949289799,0.0,0.0,12.7199764251709,1024.02001953125,-0.0120915835723281,0.0,-0.0113337887451053,12.3323707580566,0.00287771923467517,15.664740562439,0.0,9.49855613708496
-InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,4.0,12.3619976043701,700.469360351562,9.22999954223633,5.36507940292358,7.7829794883728,3.5,0.0,240.0,0.244632333517075,12.0,,18.7785568237305,366.029998779297,-0.0863670408725739,0.0,-0.0182252880185843,17.8277549743652,-0.019428139552474,21.6555080413818,0.0,13.8277540206909
-InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,178.732498168945,17.0699996948242,5.0,4.1069188117981,5.33333349227905,1.0,38.0,0.132066652178764,0.0,0.0,6.77446889877319,195.009994506836,-0.0442661456763744,0.0,-0.0192883852869272,5.33209180831909,-0.00233783689327538,3.33209204673767,1.0,2.33209204673767
-InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,3.0,6.39105892181396,569.604309082031,69.3899993896484,5.02422142028809,7.18846654891968,3.0,0.0,141.0,0.22432616353035,6.0,,16.0433826446533,373.049987792969,-0.058200765401125,,-0.0277833975851536,15.1034860610962,-0.072716124355793,20.0172805786133,0.0,17.6532287597656
-InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,0.0,636.993957519531,50.5999984741211,9.0,8.69213008880615,9.14285755157471,0.0,122.0,0.0553007423877716,0.0,0.0,22.2555065155029,639.02001953125,-0.0339591838419437,0.0,0.00485041877254844,15.6791410446167,0.0015949261141941,10.3395700454712,0.0,9.33957004547119
-InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,0.0,167.500930786133,0.0,3.0,4.37817478179932,4.0,0.0,14.0,0.0292397048324347,0.0,0.0,47.2580909729004,88.0100021362305,-0.0119639169424772,0.0,-0.00245509226806462,8.65267562866211,-0.00020084239076823,6.65267562866211,0.0,0.0
-InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,257.709838867188,0.0,2.22222232818604,4.24264049530029,1.33333337306976,0.0,36.0,0.0,0.0,0.0,6.0,294.0,0.0,0.0,0.0,6.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,77.4922561645508,23.7900009155273,3.0,2.65432047843933,4.0,0.0,14.0,0.0985156670212746,0.0,0.0,4.35998821258545,52.0099983215332,-0.0160895828157663,0.0,-0.0282708369195461,3.16618514060974,-0.00489741191267967,1.16618525981903,0.0,0.0
-InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,2.94168281555176,354.185516357422,33.1199989318848,2.51999998092651,4.76037120819092,1.48760330677032,2.0,54.0,0.174045920372009,3.0,1.0,16.8472099304199,88.0299987792969,-0.0772964432835579,0.0,-0.0458218418061733,10.6161994934082,0.0573931410908699,15.8872041702271,0.0,4.28382921218872
-InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,2.0,8.1523790359497,797.337768554688,20.3099994659424,5.77777767181396,9.07907676696777,3.27272725105286,1.0,153.0,0.196656435728073,4.0,,15.1344566345215,779.02001953125,-0.136885419487953,1.0,0.0705021992325783,14.8306474685669,-0.0294865146279335,20.660737991333,0.0,17.660737991333
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,208.438781738281,9.22999954223633,1.63265311717987,4.90824842453003,5.33333349227905,0.0,24.0,0.168171614408493,0.0,0.0,6.77446889877319,259.010009765625,-0.0867317318916321,0.0,-0.0128095149993896,5.66418409347534,0.0154554387554526,3.0,0.0,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,3.0,9.12838077545166,764.685791015625,44.9500007629395,5.91499996185303,8.03779315948486,3.81096410751343,0.0,246.0,0.122532144188881,12.0,,16.4944458007812,466.029998779297,-0.0151886167004704,,-0.0406317636370659,17.024450302124,-0.00580787239596248,18.9936656951904,0.0,12.3292036056519
-InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,2.0,290.575775146484,0.0,3.20000004768372,4.88910722732544,3.0,1.0,29.0,0.0975742936134338,0.0,2.0,21.4255065917969,91.0199966430664,-0.048042967915535,0.0,0.0221733059734106,8.90347480773926,-0.0470553115010262,11.8069496154785,0.0,8.71275329589844
-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%2C1-4H3,0.0,3.79021191596985,1081.07934570312,138.259994506836,9.83364868164062,13.9392910003662,7.37279987335205,2.0,251.0,0.866661727428436,0.0,0.0,41.552734375,1027.08996582031,-0.566419005393982,0.0,0.359758257865906,38.9669189453125,-0.214574784040451,46.610107421875,0.0,44.8924179077148
-InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,13.856406211853,698.525695800781,0.0,1.77777779102325,6.55204153060913,0.777777791023254,0.0,84.0,0.0,0.0,0.0,10.0,694.0,0.0,0.0,0.0,12.0,0.0,12.0,0.0,3.0
-InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,0.0,358.535797119141,47.5800018310547,9.0,6.1370677947998,9.14285755157471,0.0,122.0,0.196927860379219,0.0,0.0,10.7199764251709,351.019989013672,-0.032428715378046,0.0,-0.0564901493489742,9.33237075805664,-0.00824443250894547,7.33237028121948,0.0,6.33237028121948
-InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,3.0,6.83080291748047,671.4677734375,17.0699996948242,3.59999990463257,7.40808582305908,2.21453285217285,0.0,95.0,0.177293866872787,6.0,,27.1999759674072,179.029998779297,-0.0383771881461143,0.0,-0.0222157519310713,15.2355670928955,-0.0529356710612774,24.4228706359863,0.0,27.164134979248
-InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.65096366405487,240.251922607422,17.0699996948242,4.16666650772095,5.02956867218018,6.0,0.0,47.0,0.121041655540466,1.0,0.0,7.77446889877319,282.010009765625,-0.0234891343861818,0.0,-0.035192534327507,6.33209180831909,-0.00172984669916332,4.33209180831909,0.0,3.33209204673767
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.0,8.07939052581787,739.75537109375,12.0299997329712,5.02422142028809,7.27350282669067,3.0,0.0,174.0,0.0349450334906578,12.0,,13.3599882125854,469.010009765625,-0.0157572962343693,0.0,-0.00495727034285665,14.3323707580566,0.00224458891898394,14.664740562439,0.0,10.3323707580566
-InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,4.0,5.11154460906982,536.335998535156,20.2299995422363,2.93877553939819,6.6019139289856,1.75,0.0,76.0,0.0554654262959957,3.0,,10.7744693756104,394.010009765625,-0.0229606665670872,,0.00449051754549146,10.3320922851562,-0.0141614200547338,14.3283681869507,0.0,7.33209180831909
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,974.154479980469,110.959999084473,8.31999969482422,12.3679056167603,7.03999996185303,0.0,180.0,0.323851048946381,0.0,0.0,39.5826110839844,842.059997558594,-0.247291162610054,0.0,0.179173097014427,35.3139381408691,-0.112907931208611,35.5415649414062,0.0,32.2320251464844
-InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,1.0,11.3998241424561,794.780578613281,20.2299995422363,4.48148155212402,7.81709241867065,2.26843094825745,0.0,151.0,0.0787063166499138,5.0,0.0,13.7744693756104,744.010009765625,-0.021764824166894,0.0,-0.0196638964116573,14.3320922851562,0.00064987363293767,17.9962768554688,0.0,13.9962759017944
-InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,0.0,405.862365722656,3.24000000953674,7.11111116409302,5.80058479309082,5.53086423873901,0.0,81.0,0.137965649366379,0.0,0.0,10.3599882125854,234.009994506836,-0.134289294481277,1.0,0.106705017387867,9.49855613708496,-0.0455887913703918,9.49855613708496,0.0,9.0
-InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,0.0,178.663284301758,32.2599983215332,5.0,4.0685338973999,5.33333349227905,0.0,38.0,0.158862069249153,0.0,0.0,7.13445711135864,226.020004272461,-0.0632346495985985,0.0,-0.0640473663806915,5.66446256637573,0.0677055940032005,3.55346608161926,0.0,2.33209204673767
-InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,0.0,230.989303588867,0.0,5.0,4.30940103530884,5.33333349227905,0.0,38.0,0.00322314188815653,4.0,0.0,6.0,195.0,-0.0013001092011109,0.0,-4.49999570264481e-05,5.0,0.00037234285264276,3.0,4.0,2.0
-InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,0.0,909.141418457031,50.5999984741211,2.93877553939819,9.11999607086182,9.14285755157471,0.0,74.0,0.0196872893720865,0.0,0.0,22.2555065155029,639.02001953125,0.00226076738908887,0.0,-0.0132690677419305,18.4673233032227,-0.00348744099028409,17.0187110900879,0.0,6.0
-InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,5.0,13.8095893859863,1053.9765625,26.2999992370605,6.25,10.203085899353,3.72889423370361,1.0,274.0,0.312301576137543,11.0,,33.9744453430176,404.040008544922,-0.11192474514246,0.0,-0.0392301380634308,22.8997497558594,-0.0194635111838579,40.5122566223145,1.0,25.4959201812744
-InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,2.0,7.17834424972534,582.018005371094,26.0200004577637,4.79289960861206,7.00807189941406,3.26530623435974,0.0,129.0,0.0165861845016479,5.0,,11.3599882125854,566.010009765625,-0.00550848431885242,,-0.00387956527993083,11.1661853790283,-0.000308232178213075,11.3323707580566,0.0,7.16618537902832
-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%2C1-2H3,1.0,10.5222234725952,897.025817871094,52.5999984741211,8.99173545837402,10.7184152603149,5.68047332763672,2.0,249.0,0.562454223632812,5.0,,21.0978755950928,990.039978027344,-0.290809392929077,,0.122864536941051,19.9925518035889,-0.390939861536026,26.3209190368652,0.0,28.0904273986816
-InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,5.6851863861084,734.391906738281,52.5999984741211,13.4320983886719,11.7040605545044,13.2871971130371,2.0,380.0,0.536570012569427,0.0,0.0,21.0978755950928,1543.0400390625,-0.333994030952454,0.0,0.121945731341839,18.9925518035889,-0.032109722495079,19.6567363739014,0.0,18.6567363739014
-InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,3.30192732810974,382.160522460938,17.0699996948242,4.83950614929199,6.3998122215271,8.0,0.0,76.0,0.127675086259842,2.0,0.0,9.77446937561035,412.010009765625,-0.0230213887989521,0.0,-0.0375570096075535,8.33209228515625,-0.0143013447523117,6.33209180831909,1.0,5.33209180831909
-InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,0.0,399.975402832031,0.0,7.0,7.20660161972046,7.19999980926514,0.0,74.0,0.0292395427823067,0.0,0.0,51.2580909729004,428.010009765625,-0.011964843608439,0.0,-0.0024591232649982,12.6526756286621,-0.000189749858691357,10.6526756286621,0.0,9.6526756286621
-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%2C1H3,2.0,7.14251279830933,844.865783691406,20.2299995422363,9.0740737915039,10.4134693145752,7.05817174911499,0.0,317.0,0.0561558976769447,5.0,,16.7744693756104,1360.01000976562,-0.0182656440883875,0.0,-0.0116285877302289,16.3320922851562,-0.000778372399508953,16.6641845703125,0.0,12.3320922851562
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,5.02304172515869,499.414001464844,52.8199996948242,4.13265323638916,6.15104198455811,2.84444451332092,1.0,101.0,0.193338453769684,6.0,,12.9089260101318,290.029998779297,-0.0884026512503624,,-0.0306450296193361,11.9965543746948,0.0540235042572021,13.8821125030518,0.0,10.494553565979
-InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.41421353816986,191.229797363281,17.0699996948242,3.20000004768372,4.27005577087402,5.33333349227905,1.0,31.0,0.132057368755341,0.0,0.0,6.77446889877319,195.009994506836,-0.0442985966801643,0.0,-0.0193438325077295,5.33209180831909,-0.00210653175599873,3.33209204673767,1.0,2.66418385505676
-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-,3.0,13.060170173645,1235.34497070312,38.7700004577637,8.0222225189209,11.9560508728027,4.48753452301025,1.0,479.0,0.496383905410767,9.0,,23.6833953857422,1344.0400390625,-0.367459028959274,1.0,0.152542471885681,25.1590156555176,-0.0262532401829958,29.6570148468018,4.0,23.1587371826172
-InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,4.0,7.06555128097534,595.540466308594,55.7599983215332,5.02422142028809,7.4040093421936,2.47933888435364,1.0,131.0,0.506510674953461,5.0,,16.0978755950928,373.040008544922,-0.212684229016304,,0.010284423828125,14.9925518035889,-0.296291530132294,22.3209190368652,1.0,21.5328044891357
-InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,2.0,2.94168281555176,2525.16259765625,94.8300018310547,3.40828394889832,16.6130867004395,1.99111115932465,2.0,76.0,0.224244058132172,3.0,0.0,13.0433835983276,106.050003051758,-0.0574286133050919,0.0,-0.105574205517769,11.9375801086426,0.0603765957057476,15.7086954116821,0.0,11.3755836486816
-InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,3.0,10.4424104690552,813.228393554688,35.25,5.91499996185303,8.3888578414917,3.81096410751343,0.0,229.0,0.163337916135788,11.0,,16.1344566345215,631.02001953125,-0.084105484187603,,-0.00287097902037203,16.8303699493408,-0.018313929438591,18.660737991333,0.0,13.7159271240234
-InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,0.0,607.655700683594,12.0299997329712,12.0,9.5710678100586,12.0,0.0,216.0,0.0639917030930519,0.0,0.0,13.3599882125854,1365.01000976562,-0.0352888740599155,0.0,-7.01408644090407e-05,12.3323707580566,0.00270004174672067,10.3323707580566,0.0,9.33237075805664
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.333333343267441,637.70361328125,79.4800033569336,5.61224508285522,8.55198383331299,6.25,1.0,135.0,0.290997445583344,0.0,0.0,20.3966674804688,493.049987792969,-0.213393092155457,0.0,0.0626395270228386,16.0557765960693,0.0446662381291389,16.3555641174316,1.0,12.0512313842773
-InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.91925978660583,354.655151367188,17.0699996948242,6.125,6.44378232955933,8.0,0.0,87.0,0.121041655540466,1.0,0.0,9.77446937561035,504.010009765625,-0.0234891343861818,0.0,-0.0351925380527973,8.33209228515625,-0.00172985868994147,6.33209180831909,0.0,5.33209180831909
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,150.798736572266,9.22999954223633,1.44000005722046,3.23667550086975,0.639999985694885,0.0,20.0,0.168022021651268,0.0,0.0,5.77446889877319,149.009994506836,-0.0895852074027061,0.0,0.00557419145479798,5.66418409347534,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,812.207763671875,50.5999984741211,11.0,10.1063442230225,11.1111106872559,0.0,182.0,0.0531855337321758,0.0,0.0,24.2555065155029,957.02001953125,-0.029333308339119,0.0,0.00139558664523065,17.6791400909424,0.0023224176838994,15.6791410446167,0.0,11.3395700454712
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,0.0,244.528839111328,47.5800018310547,7.0,4.72285413742065,7.19999980926514,0.0,74.0,0.197031334042549,0.0,0.0,8.7199764251709,169.020004272461,-0.0318293534219265,0.0,-0.0521659031510353,7.33237028121948,0.00860859267413616,5.33237028121948,0.0,4.33237028121948
-InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,0.0,740.877014160156,25.7800006866455,2.08264470100403,8.62393379211426,1.25,0.0,51.0,0.226065590977669,0.0,0.0,138.494247436523,113.050003051758,-0.172798112034798,0.0,0.0812896341085434,25.622766494751,-0.0416566878557205,86.3852996826172,0.0,88.5161819458008
-InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,4.0,12.3619976043701,757.068176269531,49.689998626709,5.36507940292358,7.92147779464722,3.5,0.0,240.0,0.227745860815048,12.0,,17.3234062194824,466.029998779297,-0.081594318151474,0.0,-0.0167389214038849,17.3283672332764,-0.0170879382640123,20.6567363739014,0.0,13.3283681869507
-InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,2.0,5.67623996734619,374.6103515625,37.2999992370605,3.23966932296753,4.74221324920654,1.70414197444916,1.0,67.0,0.196223646402359,5.0,,10.5489377975464,153.020004272461,-0.0632289424538612,,-0.00166911992710084,9.66418361663818,-0.0791966766119003,11.6604595184326,1.0,6.77074480056763
-InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.0,7.48569059371948,563.718017578125,37.2999992370605,3.40828394889832,6.62882375717163,1.99111115932465,1.0,80.0,0.211717575788498,5.0,,54.8070297241211,135.029998779297,-0.0657668933272362,,0.00831478927284479,16.3168601989746,-0.0708924755454063,24.9658107757568,1.0,20.0760955810547
-InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,1.5,459.172515869141,20.2299995422363,4.0,7.01612758636475,5.53086423873901,0.0,83.0,0.0844341218471527,0.0,0.0,10.7744693756104,535.010009765625,-0.0301464945077896,0.0,-0.0126842586323619,9.33209228515625,0.000686282524839044,9.66418361663818,0.0,6.33209180831909
-InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,2.0,5.65685415267944,349.810272216797,20.2299995422363,2.51999998092651,4.75661468505859,1.79999995231628,0.0,58.0,0.0563906729221344,5.0,,8.77446937561035,200.009994506836,-0.0184875503182411,,-0.0115306871011853,8.33209228515625,-0.000449547660537064,7.66418409347534,0.0,2.33209204673767
-InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,2.0,5.67623996734619,421.653839111328,17.0699996948242,3.23966932296753,5.29499959945679,1.70414197444916,1.0,67.0,0.138233870267868,4.0,,9.77446937561035,217.009994506836,-0.0584898926317692,,-0.0137306666001678,9.33209228515625,0.0108015416190028,10.6641836166382,1.0,5.99627590179443
-InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,2.0,7.06555128097534,539.812255859375,26.2999992370605,4.13265323638916,6.75979089736938,2.5,1.0,113.0,0.305643141269684,5.0,,20.2616920471191,214.029998779297,-0.206847339868546,,0.0992873162031174,13.9480133056641,-0.0288956817239523,18.5639343261719,0.0,11.2801055908203
-InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,4.06965494155884,506.88427734375,35.5299987792969,4.88888883590698,7.33762884140015,3.515625,2.0,136.0,0.445106387138367,0.0,0.0,14.3234071731567,544.030029296875,-0.265867084264755,0.0,0.0227506589144468,13.6604595184326,0.107959978282452,13.7670211791992,0.0,9.32836818695068
-InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,3.0,5.85380077362061,487.724243164062,54.3699989318848,4.24489784240723,6.57686805725098,2.99432897567749,0.0,126.0,0.381280779838562,5.0,,21.1895275115967,142.070007324219,-0.168750241398811,,0.113098442554474,17.350564956665,-0.028072252869606,25.981819152832,0.0,27.8475952148438
-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-1,2.0,5.55315780639648,400.765594482422,60.3600006103516,4.79289960861206,4.66486310958862,2.84444451332092,1.0,-1474836480.0,0.359296292066574,0.0,,15.9871921539307,115.040000915527,-0.113232351839542,,0.0085165724158287,10.9962759017944,-0.186019986867905,14.3246440887451,0.0,11.2093982696533
-InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,2.0,364.503234863281,20.2299995422363,3.20000004768372,6.36669921875,3.0,0.0,29.0,0.159825444221497,0.0,0.0,93.2906494140625,91.0299987792969,-0.0318429954349995,0.0,-0.0662257596850395,16.6374435424805,-0.0101871890947223,61.1048355102539,0.0,8.86197566986084
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,522.301208496094,0.0,1.85185182094574,6.74681758880615,2.66666674613953,0.0,29.0,0.249357908964157,0.0,5.0,45.5637664794922,7.05000019073486,-0.0902454033493996,0.0,-0.121731474995613,15.7586870193481,0.0872979238629341,52.2765197753906,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,2.0,6.59753942489624,420.4736328125,20.2299995422363,3.23966932296753,5.46372127532959,2.0,0.0,77.0,0.056159932166338,5.0,,9.77446937561035,289.010009765625,-0.0182580482214689,,-0.0116461254656315,9.33209228515625,-0.000771599356085062,9.66418361663818,0.0,4.33209180831909
-InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.0,10.127366065979,626.8232421875,20.2299995422363,3.1640625,5.98866558074951,1.451247215271,0.0,99.0,0.0548681356012821,8.0,0.0,11.7744693756104,290.010009765625,-0.0177934989333153,0.0,-0.00858565140515566,12.3320922851562,-0.0010085750836879,15.9962759017944,0.0,9.99627590179443
-InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,0.0,128.36474609375,23.7900009155273,4.0,2.93877744674683,4.0,1.0,24.0,0.10608883947134,1.0,0.0,5.35998821258545,61.0099983215332,-0.0167555343359709,0.0,-0.0390853472054005,4.16618537902832,0.00180173292756081,2.16618514060974,1.0,1.16618525981903
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,2.0,6.26120090484619,440.087921142578,23.7900009155273,3.80622839927673,5.89050817489624,2.77777767181396,0.0,112.0,0.358319878578186,4.0,,16.8661212921143,124.040000915527,-0.201477602124214,,0.044655941426754,13.9115409851074,0.0289988331496716,18.8230819702148,0.0,14.8230810165405
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.0,5.85380077362061,520.869018554688,68.2799987792969,4.48148155212402,6.75947093963623,2.72108840942383,0.0,123.0,0.115718580782413,5.0,,16.8178520202637,205.059997558594,0.00488941185176373,,-0.00726375402882695,15.5462341308594,-0.00685753207653761,21.4876613616943,0.0,18.0132789611816
-InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.0,6.4474196434021,597.243713378906,44.0800018310547,3.40828394889832,6.72057580947876,2.28571438789368,1.0,80.0,0.113161109387875,5.0,,54.3925476074219,166.029998779297,-0.0592368766665459,,0.0120586138218641,16.1509532928467,0.00657617952674627,23.3019046783447,0.0,19.3019046783447
-InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,3.0,6.83080291748047,665.404541015625,60.439998626709,5.18559551239014,7.94615077972412,2.99432897567749,1.0,144.0,0.369688898324966,5.0,,25.170618057251,218.059997558594,-0.185617685317993,,0.13026137650013,18.2211303710938,-0.121132485568523,27.3908576965332,0.0,26.9880466461182
-InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,0.0,775.592712402344,58.5200004577637,7.3125,9.12019538879395,4.88888883590698,0.0,220.0,0.251008808612823,0.0,0.0,15.4399518966675,1262.0400390625,-0.135843008756638,2.0,-0.06846883893013,15.3294820785522,0.0499100051820278,16.0247287750244,0.0,13.0523462295532
-InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,4.55118703842163,513.386962890625,52.5999984741211,9.55102062225342,8.87563419342041,9.37278079986572,2.0,216.0,0.536981642246246,0.0,0.0,17.0978755950928,779.039978027344,-0.333402872085571,0.0,0.119543395936489,14.9925518035889,-0.0290765035897493,14.9925518035889,0.0,13.9925518035889
-InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,3.0,5.85380077362061,505.498382568359,20.2299995422363,2.72222232818604,5.94705104827881,1.70414197444916,0.0,67.0,0.114974081516266,6.0,,25.1999759674072,97.0299987792969,-0.022205026820302,,-0.0325732119381428,13.2355670928955,-0.00457754777744412,21.4031200408936,0.0,15.9483203887939
-InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,8.2033634185791,416.158935546875,20.2299995422363,1.4911242723465,5.00769138336182,0.622837364673615,0.0,54.0,0.0752639174461365,0.0,0.0,8.77446937561035,385.010009765625,-0.0240267813205719,0.0,-0.011879407800734,9.33209228515625,-0.0016848286613822,5.99627590179443,0.0,1.33209192752838
-InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,1.63299322128296,497.759918212891,23.4699993133545,4.76033067703247,7.4633412361145,3.70247936248779,0.0,72.0,0.182133629918098,0.0,0.0,11.1344566345215,694.02001953125,-0.0790947452187538,1.0,-0.0810563489794731,9.83064746856689,0.094440884888172,11.5534658432007,0.0,10.6641836166382
-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,4.0,17.0738658905029,1182.35034179688,12.8900003433228,6.43787002563477,9.95276737213135,3.32179927825928,0.0,304.0,0.0749742612242699,15.0,,18.3599872589111,783.010009765625,-0.0335966683924198,0.0,-0.00958143826574087,20.3323707580566,0.00394858559593558,25.8309268951416,0.0,21.6647415161133
-InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,744.970886230469,95.9400024414062,8.31999969482422,10.8809242248535,7.03999996185303,0.0,180.0,0.444515347480774,0.0,0.0,34.2293281555176,842.059997558594,-0.403440684080124,0.0,0.353955000638962,31.8642425537109,-0.172457680106163,31.5284862518311,0.0,28.2189464569092
-InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,0.0,239.745712280273,26.0200004577637,2.22222232818604,4.73205089569092,3.0,0.0,24.0,0.0269859880208969,0.0,0.0,6.35998821258545,294.010009765625,-0.0086546540260315,0.0,-0.00449029682204127,5.16618537902832,-0.000348042667610571,4.33237028121948,0.0,0.0
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,2.0,11.9466505050659,1005.46380615234,52.5999984741211,10.6875,12.1850347518921,6.54934597015381,2.0,370.0,0.545336365699768,4.0,,23.0978755950928,1384.0400390625,-0.363818198442459,0.0,0.193818584084511,21.9925518035889,-0.032525472342968,29.9851036071777,0.0,31.3134708404541
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,4.74510288238525,469.146789550781,0.0,3.23966932296753,5.96410179138184,2.0,0.0,69.0,0.00105927919503301,5.0,,9.0,369.0,-0.000127162595163099,,-0.000321628234814852,9.0,-7.63912903494202e-05,9.0,0.0,5.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,0.0,991.575927734375,20.2299995422363,3.3950617313385,9.11668109893799,1.5625,0.0,102.0,0.226349651813507,6.0,,51.3382377624512,37.060001373291,-0.00179769203532487,,-0.111216224730015,22.0907783508301,-0.0553342513740063,77.8965454101562,0.0,58.8057632446289
-InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,0.0,305.032531738281,3.24000000953674,7.0,6.92717218399048,11.25,0.0,-884901888.0,0.140168607234955,0.0,1.0,23.7854957580566,305.029998779297,-0.0810559466481209,1.0,0.0127998143434525,8.45029354095459,-0.0405138731002808,6.11792278289795,0.0,5.44227266311646
-InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,3.0,8.09800910949707,754.697692871094,86.7399978637695,6.80529308319092,9.12875461578369,3.72889423370361,2.0,221.0,0.62351667881012,4.0,,22.0068016052246,404.070007324219,-0.378775507211685,0.0,0.235454678535461,20.2656688690186,-0.119339421391487,31.1478443145752,0.0,30.0885906219482
-InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,2.94168281555176,418.745025634766,33.1199989318848,2.51999998092651,5.59043884277344,1.48760330677032,2.0,54.0,0.161398991942406,3.0,0.0,52.3925476074219,88.0299987792969,-0.0698763430118561,0.0,-0.0459087863564491,14.3171377182007,0.055652778595686,28.2190704345703,0.0,7.9847674369812
-InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,126.468162536621,17.0699996948242,4.0,3.3998122215271,4.0,1.0,24.0,0.132066667079926,0.0,0.0,5.77446889877319,124.01000213623,-0.0442660227417946,0.0,-0.0192874670028687,4.33209180831909,-0.0023360603954643,2.33209204673767,1.0,1.33209192752838
-InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,3.0,6.4474196434021,1006.36181640625,79.9300003051758,2.80276823043823,8.00967979431152,1.451247215271,0.0,107.0,0.104978561401367,6.0,,31.3282470703125,214.039993286133,-0.0729134604334831,,0.0307510402053595,19.2934627532959,-0.022639213129878,23.9149856567383,0.0,17.5695514678955
-InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,5.0,3.04182171821594,858.806213378906,26.0200004577637,3.1640625,8.19027423858643,1.60000002384186,0.0,89.0,0.139836192131042,6.0,,42.2110023498535,86.0500030517578,-0.0080687515437603,0.0,-0.0597498714923859,18.9731349945068,-0.029264448210597,53.2563209533691,0.0,37.2831878662109
-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-1,3.0,10.5838384628296,864.517761230469,114.699996948242,9.1065092086792,8.91417217254639,4.4963264465332,0.0,1640261632.0,0.315698623657227,0.0,0.0,28.8050441741943,349.100006103516,0.013379342854023,0.0,-0.0538613796234131,20.8783264160156,-0.0804107561707497,34.0374031066895,0.0,34.0570487976074
-InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,10.3923044204712,811.104614257812,26.0200004577637,1.83673465251923,7.05204153060913,0.87791496515274,0.0,91.0,0.0250725504010916,0.0,0.0,11.3599882125854,790.010009765625,-0.00619121035560966,0.0,-0.00590305589139462,13.1661853790283,-0.000406366802053526,15.498556137085,0.0,6.4985556602478
-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%2Fs1,0.0,16.7050762176514,1961.06262207031,37.2999992370605,5.81717443466187,14.4848537445068,2.60631012916565,1.0,354.0,0.194334834814072,2.0,0.0,23.5489387512207,2454.02001953125,-0.09685567766428,0.0,0.0181352011859417,24.6641845703125,-0.00550732528790832,46.9925537109375,2.0,41.9925537109375
-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,2.0,9.06131935119629,1028.39196777344,20.2299995422363,5.55765581130981,8.79806613922119,2.6514048576355,0.0,203.0,0.091385506093502,10.0,,16.7744693756104,601.010009765625,-0.0436969622969627,0.0,-0.00435632048174739,17.3320922851562,0.0021397341042757,26.6604595184326,0.0,23.3283672332764
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,3.30192732810974,349.284240722656,33.1199989318848,2.51999998092651,4.76037120819092,1.79999995231628,2.0,54.0,0.159899801015854,3.0,1.0,16.8472099304199,88.0299987792969,-0.115299142897129,0.0,0.0677288994193077,10.6161994934082,-0.0390674099326134,11.7338438034058,0.0,8.2158145904541
-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%2C1-5H3,3.0,3.08086538314819,1001.29431152344,95.370002746582,7.69526624679565,13.7544717788696,5.47919130325317,2.0,266.0,0.543546617031097,2.0,0.0,33.8215484619141,1258.06994628906,-0.45906063914299,0.0,0.413914769887924,33.8517189025879,-0.362432897090912,41.4071273803711,0.0,41.7638168334961
-InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,2.0,5.65685415267944,392.244659423828,0.0,2.51999998092651,5.30940103530884,1.79999995231628,0.0,58.0,0.00292761926539242,4.0,,8.0,268.0,-0.00091627036454156,,-0.00011880823149113,8.0,-2.99999337585177e-05,7.0,0.0,2.0
-InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,1.0,3.49413561820984,304.821563720703,29.9599990844727,3.11111116409302,4.24221324920654,1.79999995231628,3.0,60.0,0.219635352492332,2.0,0.0,9.13445663452148,113.019996643066,-0.0921366959810257,0.0,0.000681488832924515,8.66446208953857,-0.0765260607004166,7.99655437469482,1.0,3.88555788993835
-InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,1.91925978660583,397.029541015625,26.0200004577637,6.125,6.69023466110229,8.0,0.0,87.0,0.0270459596067667,0.0,0.0,9.35998821258545,657.010009765625,-0.008552186191082,0.0,-0.00479573383927345,8.16618537902832,-0.000169157283380628,6.16618537902832,0.0,5.16618537902832
-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%2Fs1,0.0,16.7050762176514,1958.99682617188,37.2999992370605,5.81717443466187,14.537260055542,2.60631012916565,1.0,354.0,0.196543991565704,1.0,0.0,23.5489387512207,2454.02001953125,-0.0988880395889282,0.0,0.0151889445260167,24.6641845703125,-0.00609705271199346,46.9925537109375,1.0,41.9925537109375
-InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,5.1481785774231,538.637634277344,26.2999992370605,5.61224508285522,7.84359455108643,4.0,1.0,166.0,0.2642782330513,0.0,0.0,13.5489377975464,768.02001953125,-0.152339711785316,0.0,0.0612950883805752,12.9962759017944,-0.0332842506468296,10.9962759017944,0.0,8.66418361663818
-InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,2.0,6.59753942489624,751.80029296875,0.0,3.80622839927673,8.09385776519775,2.77777767181396,1.0,126.0,0.000915230135433376,5.0,,12.0,652.0,-6.11804280197248e-05,,-0.000313612486934289,12.0,-7.96215899754316e-05,15.0,1.0,10.0
-InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,2.0,7.48614168167114,716.533081054688,20.3099994659424,5.671875,8.15642642974854,3.0,1.0,153.0,0.215062648057938,5.0,,14.1344566345215,628.02001953125,-0.0999526754021645,,-0.0127471759915352,13.8306474685669,0.0100571168586612,17.9965553283691,1.0,13.8303689956665
-InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,6.60385465621948,792.205749511719,44.0200004577637,3.59999990463257,8.47704982757568,1.9753086566925,0.0,99.0,0.194551303982735,5.0,,98.6506423950195,86.0400009155273,-0.0352642126381397,,-0.0500028543174267,22.8036289215088,0.0253994632512331,54.3312072753906,0.0,75.5332565307617
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,2.0,5.11154460906982,367.964691162109,29.4599990844727,3.23966932296753,5.16486310958862,2.0,0.0,71.0,0.207648083567619,6.0,,10.5489377975464,217.020004272461,-0.098047435283661,,-0.00579595705494285,9.99627590179443,-0.0440394021570683,10.3283681869507,0.0,6.43865299224854
-InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,2.0,5.98999404907227,1158.73913574219,60.3400001525879,4.47258996963501,9.06154155731201,2.39714622497559,0.0,195.0,0.27726799249649,5.0,,23.3966674804688,690.049987792969,-0.204911693930626,,0.158059909939766,25.5607891082764,-0.129307955503464,31.1119251251221,0.0,23.2678241729736
-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,3.0,15.8594980239868,1247.37170410156,26.8799991607666,6.84000015258789,11.2396583557129,3.12244892120361,0.0,270.0,0.122577577829361,18.0,0.0,26.4248828887939,989.02001953125,-0.0313583686947823,0.0,-0.0252282340079546,29.1717700958252,-0.00465832697227597,44.4655914306641,0.0,39.7290725708008
-InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,2.0800838470459,497.804565429688,47.9099998474121,2.72222232818604,5.99570083618164,2.0,0.0,63.0,0.173901379108429,0.0,1.0,17.7927169799805,289.040008544922,-0.139572754502296,0.0,0.125052362680435,11.7826633453369,-0.0976873189210892,13.5682153701782,0.0,13.3348379135132
-InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,1.0,4.58575630187988,673.212768554688,43.7000007629395,6.45333337783813,7.55681943893433,3.70370364189148,0.0,140.0,0.264175325632095,6.0,,14.9089260101318,628.030029296875,-0.106471687555313,,-0.132671967148781,14.1627397537231,0.17251355946064,16.439302444458,0.0,15.494553565979
-InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,0.0,434.492340087891,20.2299995422363,2.72222232818604,5.56009769439697,1.70414197444916,0.0,67.0,0.084070049226284,0.0,0.0,9.77446937561035,369.010009765625,-0.0306271184235811,0.0,-0.0111814392730594,9.33209228515625,-6.87151405145414e-05,10.9962759017944,0.0,4.33209180831909
-InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,1.0,4.74510288238525,756.440368652344,15.2700004577637,5.02422142028809,7.86949872970581,3.0,0.0,174.0,0.166362881660461,5.0,,13.7199764251709,744.02001953125,-0.101951651275158,1.0,-0.0570257753133774,14.8309259414673,0.098121128976345,14.6923589706421,0.0,10.498556137085
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,4.58575630187988,475.940338134766,88.5100021362305,4.48148155212402,6.20668458938599,2.47933888435364,0.0,119.0,0.196679979562759,6.0,,17.592321395874,133.070007324219,0.0265110768377781,,-0.0533232837915421,15.8783264160156,-0.104437246918678,24.0925922393799,0.0,22.7790622711182
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,3.0,5.85380077362061,510.823852539062,26.0200004577637,2.72222232818604,5.94329452514648,1.70414197444916,0.0,67.0,0.0458443500101566,5.0,,17.0727424621582,217.020004272461,-0.010837989859283,,-0.0240701902657747,11.1179227828979,0.0139094227924943,16.6781177520752,0.0,8.06966018676758
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,0.0,81.6017379760742,17.0699996948242,3.0,2.27005553245544,4.0,2.0,14.0,0.137713983654976,1.0,0.0,4.77446889877319,37.0099983215332,-0.0556201115250587,0.0,-0.0122001171112061,3.33209204673767,-0.00103676482103765,1.33209192752838,2.0,0.0
-InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,2.0,5.65685415267944,365.423767089844,54.3699989318848,3.40828394889832,5.02032470703125,2.28571438789368,0.0,88.0,0.112610802054405,6.0,,12.6833953857422,135.039993286133,-0.0143555505201221,,-0.0114610809832811,11.6052093505859,7.14058623998426e-05,13.3249225616455,0.0,7.8266453742981
-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,3.0,16.5180625915527,1063.77868652344,26.2999992370605,5.32544374465942,9.29710578918457,2.55999994277954,0.0,259.0,0.272335708141327,11.0,0.0,18.5489387512207,689.02001953125,-0.0794417187571526,0.0,-0.0433403067290783,19.9962768554688,-0.104579694569111,28.6567363739014,0.0,23.7670211791992
-InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,2.82842707633972,716.281799316406,9.22999954223633,2.02500009536743,7.81402587890625,1.11111116409302,0.0,82.0,0.154349341988564,0.0,0.0,11.7744693756104,790.010009765625,-0.0509550981223583,0.0,-0.0452691540122032,12.6641836166382,0.0132318278774619,16.6641845703125,0.0,7.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,5.65685415267944,411.37646484375,26.0200004577637,2.51999998092651,5.0206446647644,1.79999995231628,0.0,58.0,0.0410009883344173,6.0,,16.0727424621582,140.020004272461,-0.0123502882197499,,-0.00201437715440989,10.1179227828979,-0.0010634494246915,11.2358455657959,0.0,4.11792278289795
-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%29,2.0,0.00104044668842107,1184.41479492188,135.020004272461,14.1066665649414,15.0751514434814,20.1666660308838,0.0,755359680.0,0.323518097400665,0.0,,34.9456062316895,2104.07006835938,-0.224597156047821,0.0,0.0631789118051529,34.5579681396484,-0.000317534140776843,18.3323707580566,0.0,14.664740562439
-InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,2.55577230453491,290.268768310547,20.2299995422363,5.14285707473755,5.2232346534729,5.0,0.0,63.0,0.094791166484356,0.0,0.0,8.77446937561035,305.010009765625,-0.0441078767180443,0.0,-0.00416907155886292,7.33209180831909,0.000961047306191176,6.66418409347534,0.0,4.33209180831909
-InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.0,2.14913988113403,283.827911376953,12.8900003433228,2.34375,4.25661468505859,1.5,1.0,45.0,0.0781575813889503,4.0,0.0,7.35998821258545,154.009994506836,-0.0330635271966457,0.0,-0.0143486289307475,7.33237028121948,0.00725735398009419,5.16618537902832,0.0,1.0
-InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,2.38110160827637,268.202178955078,20.2299995422363,4.16666650772095,4.30058479309082,3.83999991416931,2.0,45.0,0.0842875465750694,2.0,0.0,7.77446889877319,214.009994506836,-0.0277638174593449,0.0,-0.0198554992675781,6.33209180831909,0.00437680585309863,5.66418409347534,2.0,3.33209204673767
-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%2Fs1,0.0,6.83080291748047,642.672729492188,20.2299995422363,3.59999990463257,7.87793493270874,2.21453285217285,0.0,95.0,0.0752622708678246,0.0,0.0,11.7744693756104,851.010009765625,-0.0240425206720829,0.0,-0.0120851658284664,11.3320922851562,-0.00141777843236923,14.9962759017944,0.0,11.3283681869507
-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%29,3.0,11.4499855041504,886.784606933594,52.8199996948242,6.07438039779663,8.53779315948486,3.49519896507263,1.0,238.0,0.190775126218796,11.0,,17.9089260101318,544.030029296875,-0.0956459268927574,,0.0347440615296364,17.9965553283691,-0.0913020819425583,23.6572933197021,0.0,20.4869499206543
-InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,2.0,11.1108913421631,774.247985839844,29.9599990844727,5.18559551239014,7.55161428451538,2.75,2.0,183.0,0.203898578882217,8.0,,15.1344566345215,394.019989013672,-0.0811159685254097,0.0,-0.00405489234253764,15.6644620895386,0.0195363946259022,19.4945526123047,0.0,15.494553565979
-InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,2.0,5.11154460906982,410.741973876953,34.1399993896484,3.40828394889832,5.57311105728149,2.28571438789368,0.0,80.0,0.0582411661744118,5.0,,11.9089260101318,199.029998779297,-0.000891415576916188,,-0.0195172075182199,11.2731170654297,-0.00891489256173372,12.660737991333,0.0,8.66073799133301
-InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,0.0,181.34294128418,12.8900003433228,1.44000005722046,3.32842707633972,0.639999985694885,0.0,20.0,0.0641189962625504,0.0,0.0,5.35998821258545,176.009994506836,-0.0346897058188915,0.0,0.00263020768761635,5.33237028121948,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,3.0,7.48569059371948,527.452514648438,49.810001373291,3.40828394889832,5.89050817489624,1.99111115932465,0.0,80.0,0.141130000352859,5.0,,18.4327297210693,135.029998779297,-0.0284731406718493,,-0.00796394236385822,12.2841081619263,-0.0369851142168045,16.7344017028809,0.0,11.7620182037354
-InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.0,285.093475341797,26.2999992370605,2.51999998092651,5.8164963722229,7.19999980926514,1.0,45.0,0.262800455093384,0.0,0.0,9.54893779754639,305.019989013672,-0.147773697972298,0.0,0.0218530427664518,7.99627590179443,0.00903296656906605,5.33209180831909,0.0,6.99627590179443
-InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,13.1604700088501,810.416870117188,13.1400003433228,3.2925169467926,7.02705049514771,1.33333337306976,0.0,144.0,0.116519190371037,10.0,0.0,13.7744693756104,373.010009765625,-0.0506212674081326,0.0,-0.0132126193493605,15.6641836166382,0.00429434049874544,20.3283672332764,0.0,13.6641836166382
-InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,6.53404712677002,953.084106445312,17.0699996948242,4.67999982833862,9.68426895141602,3.27272725105286,0.0,153.0,0.128190889954567,3.0,0.0,14.7744693756104,974.010009765625,-0.0316778309643269,0.0,-0.0346379764378071,14.3320922851562,-0.00588914006948471,19.3320922851562,2.0,15.3320922851562
-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,3.0,11.8764972686768,1091.63464355469,54.5699996948242,8.90909099578857,12.4644031524658,5.78566741943359,0.0,389.0,0.483807504177094,18.0,0.0,31.7482891082764,1094.05004882812,-0.506972551345825,0.0,0.454294919967651,35.7372817993164,-0.156585097312927,44.454418182373,0.0,46.4469680786133
-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%29,2.0,7.06555128097534,762.235534667969,43.0900001525879,4.02216053009033,8.29500007629395,3.0,1.0,139.0,0.151726588606834,4.0,,14.1344566345215,628.02001953125,-0.0728432983160019,,-0.000862291955854744,13.4982776641846,-0.0061501651071012,17.9965553283691,0.0,12.9965543746948
-InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,0.0,474.577545166016,20.2299995422363,10.0,7.8111743927002,10.0,0.0,150.0,0.0834003686904907,0.0,0.0,11.7744693756104,914.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,10.3320922851562,-0.000603174732532352,8.33209228515625,0.0,7.33209180831909
-InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,3.0,4.58575630187988,530.377807617188,18.4599990844727,4.13265323638916,7.04854726791382,1.9753086566925,0.0,97.0,0.300519555807114,5.0,,12.5489377975464,419.019989013672,-0.169532507658005,,0.0200326517224312,12.3283681869507,-0.0629015788435936,16.9925518035889,0.0,11.4386529922485
-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%2C1-2H3,3.0,8.7603759765625,841.335021972656,35.5299987792969,9.0,10.5696802139282,5.44444465637207,1.0,303.0,0.436508595943451,5.0,,19.3234062194824,1097.03002929688,-0.213224649429321,,-0.0571882985532284,18.6604595184326,0.15274803340435,24.0991134643555,1.0,20.6567363739014
-InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,309.586181640625,20.2299995422363,1.63265311717987,5.05600070953369,5.33333349227905,0.0,24.0,0.239392504096031,0.0,3.0,29.9127292633057,34.0400009155273,-0.0809684842824936,0.0,-0.111551217734814,11.1873044967651,0.0728234425187111,11.7959566116333,0.0,0.0
-InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,32.0300483703613,38.3800010681152,12.0,1.02456390857697,,0.0,-294967296.0,0.00289858062751591,0.0,0.0,7.74374914169312,4.03999996185303,-0.00120552268344909,0.0,-0.000243767673964612,2.71997618675232,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,4.0,5.11154460906982,569.2880859375,88.5100021362305,4.67999982833862,7.12933444976807,2.75,0.0,134.0,0.183328747749329,5.0,,18.592321395874,218.070007324219,0.00673824455589056,,-0.0202541593462229,16.8783264160156,-0.0452435165643692,25.8712196350098,0.0,22.5624942779541
-InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,3.04182171821594,348.385192871094,32.5900001525879,3.11111116409302,4.92996120452881,1.79999995231628,0.0,60.0,0.0232657622545958,1.0,0.0,9.13445663452148,305.019989013672,0.0058974833227694,0.0,-0.0105061186477542,8.719651222229,-0.00612894864752889,7.99655437469482,0.0,3.83036923408508
-InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,0.0,381.587432861328,26.0200004577637,8.0,6.52709770202637,8.0,0.0,96.0,0.0296331718564034,0.0,0.0,9.35998821258545,657.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,8.16618537902832,-0.000196016044355929,6.16618537902832,0.0,5.16618537902832
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,3.04182171821594,310.962677001953,0.0,2.34375,4.38675117492676,1.5,0.0,45.0,0.00145821506157517,5.0,,7.0,183.0,-0.000488055811729282,,-0.000225165713345632,7.0,-1.5397899915115e-05,5.0,0.0,1.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,5.77497339248657,494.740112304688,52.8199996948242,4.13265323638916,6.15104198455811,3.26530623435974,1.0,103.0,0.187865033745766,6.0,,12.9089260101318,290.029998779297,-0.0881277248263359,,0.00757989939302206,11.9965543746948,-0.037441223859787,12.3286466598511,0.0,10.7159271240234
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,1.0,242.588073730469,0.0,2.25,4.68613719940186,4.0,0.0,19.0,0.152642473578453,0.0,3.0,28.1382598876953,29.0300006866455,-0.0496864542365074,0.0,-0.0685682073235512,9.85521221160889,0.0419334247708321,17.4255065917969,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.0,4.19535875320435,493.571624755859,12.0299997329712,4.76033067703247,6.30096483230591,3.11111116409302,0.0,107.0,0.0671046748757362,5.0,,10.3599882125854,439.010009765625,-0.0422465465962887,,0.00629425328224897,10.3323707580566,0.00306864851154387,9.33237075805664,0.0,6.33237028121948
-InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,447.205413818359,9.22999954223633,10.0,8.06510257720947,10.0,0.0,150.0,0.167645782232285,0.0,0.0,11.7744693756104,914.010009765625,-0.0912995710968971,0.0,-0.00174603227060288,10.6641836166382,0.0073190163820982,8.66418361663818,0.0,7.66418409347534
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,114.092819213867,20.2299995422363,4.0,3.15432047843933,4.0,0.0,24.0,0.127094745635986,0.0,0.0,5.77446889877319,80.0100021362305,-0.0700253546237946,0.0,-0.0161777287721634,4.33209180831909,0.0411044731736183,2.33209204673767,0.0,1.33209192752838
-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%29,1.0,11.1401453018188,846.215026855469,41.8199996948242,5.36507940292358,8.3441276550293,2.76543211936951,0.0,194.0,0.27905410528183,8.0,,16.9089260101318,519.030029296875,-0.258491635322571,0.0,0.199997544288635,17.3286457061768,-0.0879223123192787,23.1587371826172,0.0,18.9928302764893
-InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,2.12520051002502,529.013122558594,17.0699996948242,9.09090900421143,8.56510257720947,11.1111106872559,0.0,169.0,0.121041655540466,1.0,0.0,12.7744693756104,957.010009765625,-0.0234891343861818,0.0,-0.0351925380527973,11.3320922851562,-0.00172985868994147,9.33209228515625,0.0,8.33209228515625
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,3.04182171821594,338.915740966797,0.0,2.34375,4.5206446647644,1.5,0.0,45.0,0.0253398139029741,6.0,,14.7127532958984,102.01000213623,-0.00822960771620274,,-0.0041178073734045,8.95173740386963,-0.000310150673612952,8.90347480773926,0.0,2.95173740386963
-InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,1.0,122.242790222168,20.2299995422363,2.25,3.10191416740417,4.0,0.0,19.0,0.095205806195736,0.0,0.0,5.77446889877319,80.0100021362305,-0.0434895046055317,0.0,-0.0059764520265162,4.33209180831909,0.00186305318493396,2.33209204673767,0.0,0.0
-InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,2.0,5.65685415267944,378.673126220703,20.2299995422363,2.51999998092651,4.89050817489624,1.79999995231628,0.0,58.0,0.0807017013430595,6.0,,16.4872226715088,113.019996643066,-0.0240483935922384,,-0.00453288946300745,10.2838296890259,-0.00238370569422841,11.5676584243774,0.0,4.28382921218872
-InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,3.0,8.44337368011475,799.453247070312,35.5299987792969,5.77777767181396,9.62786388397217,2.99432897567749,0.0,150.0,0.473629713058472,6.0,,59.5814971923828,443.040008544922,-0.19696044921875,,-0.0542182065546513,21.3131351470947,-0.0359604172408581,35.8392944335938,0.0,31.0723724365234
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,5.85380077362061,470.634307861328,88.5100021362305,4.48148155212402,5.72950744628906,2.72108840942383,0.0,123.0,0.184647783637047,6.0,,17.592321395874,133.070007324219,0.0116413980722427,,-0.0213262028992176,15.8783264160156,-0.0469178855419159,22.5391273498535,0.0,19.2301235198975
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,4.0,4.29827976226807,703.504028320312,26.0200004577637,2.93877553939819,7.1337308883667,1.55017304420471,0.0,76.0,0.107515439391136,6.0,,33.4982490539551,106.040000915527,-0.0102050108835101,0.0,-0.0552142076194286,16.0213966369629,-0.00278427987359464,43.9105758666992,0.0,22.1764240264893
-InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,2.94168281555176,449.521942138672,22.0,2.72222232818604,5.97716236114502,1.4693877696991,1.0,58.0,0.264785915613174,3.0,0.0,10.1344566345215,289.019989013672,-0.10978601872921,0.0,-0.0798972621560097,9.83064746856689,0.099812276661396,10.0517435073853,2.0,6.99627590179443
-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%2C1-3H3,2.0,5.46568870544434,1098.20812988281,105.870002746582,7.55555534362793,12.7901029586792,5.26748991012573,0.0,274.0,0.48147913813591,6.0,,39.0037956237793,919.070007324219,-0.354701012372971,,0.282626092433929,38.0829467773438,-0.184891670942307,41.9852027893066,0.0,38.1596183776855
-InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,0.0,452.586364746094,59.939998626709,2.72222232818604,5.654700756073,1.70414197444916,0.0,67.0,0.134244427084923,0.0,0.0,10.4399518966675,369.040008544922,-0.0848964154720306,0.0,-0.00606157071888447,10.1909141540527,0.0382755063474178,11.5509023666382,0.0,4.4985556602478
-InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,4.24264049530029,484.582885742188,35.8800010681152,2.51999998092651,6.16263151168823,1.79999995231628,1.0,58.0,0.114943027496338,0.0,0.0,51.9780654907227,233.029998779297,-0.0504700802266598,0.0,-0.00440049171447754,14.1512308120728,0.0117171900346875,19.9094829559326,0.0,7.81886053085327
-InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,0.0,416.454711914062,20.2299995422363,9.0,7.1040678024292,9.14285755157471,0.0,122.0,0.0834003686904907,0.0,0.0,10.7744693756104,751.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,9.33209228515625,-0.000603174732532352,7.33209180831909,0.0,6.33209180831909
-InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,1.41421353816986,389.071472167969,20.3099994659424,3.92000007629395,6.6399188041687,4.5,0.0,63.0,0.217788726091385,1.0,0.0,10.1344566345215,457.019989013672,-0.0859978199005127,1.0,-0.0219308920204639,8.83064746856689,-0.0502094328403473,8.99655437469482,0.0,6.719651222229
-InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,4.02643537521362,638.489807128906,3.24000000953674,4.79289960861206,7.97431135177612,2.5,0.0,101.0,0.0899687558412552,0.0,0.0,11.3599882125854,914.010009765625,-0.0506680272519588,1.0,-0.00511300191283226,11.498556137085,0.00875420309603214,13.3323707580566,0.0,10.1661853790283
-InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,2.0,6.6689920425415,446.05419921875,9.22999954223633,2.31952667236328,5.13186311721802,0.996539771556854,0.0,70.0,0.145050957798958,5.0,,9.77446937561035,252.009994506836,-0.0684775412082672,,-0.00928083527833223,10.6641836166382,0.00477154599502683,9.66418361663818,0.0,4.33209180831909
-InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,0.81649661064148,192.582672119141,26.2999992370605,4.16666650772095,4.73071002960205,6.0,1.0,47.0,0.270854920148849,0.0,0.0,8.54893779754639,214.020004272461,-0.165354937314987,0.0,0.0505950078368187,6.99627590179443,-0.0157460998743773,4.66418409347534,0.0,3.33209204673767
-InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,577.820068359375,50.5999984741211,7.0,6.94842290878296,7.19999980926514,0.0,74.0,0.0232434086501598,0.0,0.0,20.2555065155029,385.019989013672,-0.0027900175191462,0.0,-0.013208587653935,16.4673233032227,0.00250104675069451,11.6791410446167,0.0,7.33957052230835
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,5.11154460906982,646.325500488281,20.2299995422363,2.93877553939819,7.00359439849854,1.75,0.0,76.0,0.150273352861404,6.0,,33.9127311706543,79.0400009155273,-0.0175785459578037,,-0.0557856149971485,16.1873035430908,-0.0263081453740597,31.2385787963867,0.0,36.3255653381348
-InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,0.0,483.272918701172,3.24000000953674,7.11111116409302,7.68985414505005,5.53086423873901,0.0,81.0,0.0909432992339134,0.0,0.0,10.3599882125854,810.010009765625,-0.0555074475705624,1.0,0.00213920301757753,9.49855613708496,0.00629388960078359,9.49855613708496,0.0,9.0
-InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,1.51967132091522,858.004821777344,96.9800033569336,3.53875231742859,8.51994514465332,1.45454549789429,1.0,137.0,0.551406621932983,0.0,0.0,16.9888896942139,659.059997558594,-0.443573385477066,3.0,0.351125091314316,17.4922218322754,-0.271142333745956,30.0937538146973,0.0,23.7882423400879
-InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,198.248840332031,0.0,2.22222232818604,5.707106590271,,0.0,-589934592.0,0.116607010364532,0.0,0.0,14.0727415084839,226.020004272461,-0.0932856053113937,0.0,0.0349821038544178,4.66474103927612,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,1.0,3.96540641784668,513.306396484375,3.24000000953674,4.0,6.54107189178467,3.11111116409302,0.0,92.0,0.0972814038395882,5.0,,10.3599882125854,439.010009765625,-0.0751176849007607,,0.0271169319748878,10.498556137085,0.000362943188520148,9.33237075805664,0.0,7.33237028121948
-InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,0.0,357.204193115234,26.0300006866455,2.08264470100403,5.64029932022095,1.25,0.0,51.0,0.220897287130356,0.0,0.0,9.13445663452148,385.019989013672,-0.134950071573257,0.0,0.0118523733690381,8.99655437469482,0.00971398036926985,7.49827718734741,0.0,2.0
-InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,2.0,8.9230842590332,759.986145019531,25.7800006866455,5.77777767181396,7.92744302749634,3.59183669090271,4.0,212.0,0.160034164786339,4.0,0.0,14.7199764251709,547.02001953125,-0.0904961451888084,0.0,-0.00247432687319815,15.664740562439,0.0302389040589333,15.3323707580566,0.0,10.3323707580566
-InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,1.3731781244278,333.966094970703,26.2999992370605,4.83950614929199,5.51516723632812,4.5,3.0,74.0,0.273704469203949,1.0,0.0,10.5489377975464,252.020004272461,-0.19878126680851,0.0,0.113978303968906,8.99627590179443,-0.0573704764246941,9.99255180358887,1.0,5.33209180831909
-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%2Fs1,3.0,16.7050762176514,1862.19128417969,37.2999992370605,5.81717443466187,14.2777471542358,2.60631012916565,1.0,354.0,0.195466756820679,8.0,0.0,23.5489387512207,1654.02001953125,-0.114227257668972,0.0,0.0304748676717281,24.6641845703125,-0.0204918440431356,46.9925537109375,5.0,41.9925537109375
-InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,310.783996582031,15.2700004577637,2.34375,4.7756404876709,1.5,0.0,45.0,0.165817841887474,0.0,0.0,7.71997594833374,319.019989013672,-0.0994803160429,1.0,-0.0603664331138134,7.83092641830444,0.0962349399924278,5.35998821258545,0.0,1.16618525981903
-InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,90.9452667236328,20.2299995422363,3.0,2.43877744674683,4.0,1.0,14.0,0.0901474505662918,1.0,0.0,4.77446889877319,69.0100021362305,-0.0430506281554699,0.0,-0.00249569374136627,3.33209204673767,0.000472597486805171,1.33209192752838,1.0,0.0
-InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,3.04182171821594,299.38720703125,36.6800003051758,3.11111116409302,4.20382833480835,1.79999995231628,1.0,60.0,0.1856579631567,4.0,0.0,8.7199764251709,88.0199966430664,-0.0695958957076073,0.0,-0.0700141191482544,8.49855613708496,0.0748677253723145,7.69235849380493,0.0,3.33237051963806
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.0,3.96540641784668,330.808288574219,17.0699996948242,3.11111116409302,4.37234973907471,1.79999995231628,1.0,60.0,0.137378633022308,5.0,,8.77446937561035,140.009994506836,-0.0562431924045086,,-0.0104927495121956,8.33209228515625,-0.00188819470349699,7.66418409347534,1.0,3.66418385505676
-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%29,0.0,1.76976454257965,965.32421875,52.5699996948242,4.67999982833862,10.2831439971924,2.34319519996643,1.0,142.0,0.38096958398819,0.0,0.0,59.5270042419434,779.049987792969,-0.254723221063614,1.0,0.146929457783699,21.1477851867676,-0.106204174458981,52.6884498596191,0.0,34.456485748291
-InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,2.0,255.653747558594,17.0699996948242,3.06122446060181,5.19270515441895,6.0,0.0,38.0,0.121032923460007,1.0,0.0,7.77446889877319,282.010009765625,-0.0235174670815468,0.0,-0.035226259380579,6.33209180831909,-0.00155618379358202,4.33209180831909,0.0,4.66418409347534
-InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,1.0,2.14913988113403,420.442443847656,16.1299991607666,3.23966932296753,5.70382833480835,2.0,2.0,69.0,0.153064250946045,3.0,0.0,9.7199764251709,289.019989013672,-0.118061363697052,1.0,0.080870471894741,9.8309259414673,-0.0583683587610722,9.8309259414673,0.0,5.16618537902832
-InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,4.0,14.7861557006836,1021.55822753906,43.0900001525879,5.55765581130981,9.23829460144043,3.02972650527954,0.0,232.0,0.166648954153061,11.0,,24.8472099304199,489.029998779297,-0.048370897769928,0.0,-0.0148881059139967,19.4500141143799,-0.029113482683897,28.7303981781006,0.0,22.1659412384033
-InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,1.0,4.74510288238525,408.408355712891,17.0699996948242,3.23966932296753,5.29499959945679,2.0,0.0,69.0,0.123175352811813,6.0,,9.77446937561035,217.009994506836,-0.0308603160083294,,-0.0294300224632025,9.33209228515625,-0.00125173502601683,9.66418361663818,0.0,5.66418409347534
-InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,510.113861083984,25.2999992370605,8.0,7.46738576889038,8.0,0.0,96.0,0.0265686046332121,0.0,0.0,15.1277532577515,604.010009765625,-0.0147832706570625,0.0,0.000150809966726229,11.3395700454712,0.00109141739085317,9.33957004547119,0.0,8.33957004547119
-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%2Fs1,0.0,3.96540641784668,778.283996582031,20.2299995422363,1.83673465251923,7.7232346534729,0.665972948074341,0.0,73.0,0.0751043036580086,0.0,0.0,11.7744693756104,790.010009765625,-0.0243192762136459,0.0,-0.0110853081569076,12.3320922851562,-0.00206686905585229,20.3283672332764,0.0,3.99627590179443
-InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,2.38110160827637,251.056671142578,17.0699996948242,4.16666650772095,4.97716236114502,3.83999991416931,1.0,45.0,0.130912274122238,0.0,0.0,7.77446889877319,282.010009765625,-0.045258566737175,0.0,-0.0154181504622102,6.33209180831909,-0.00464252661913633,5.66418409347534,1.0,3.33209204673767
-InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,334.455200195312,9.22999954223633,8.0,6.65088891983032,8.0,0.0,96.0,0.167645782232285,0.0,0.0,9.77446937561035,604.010009765625,-0.0912995636463165,0.0,-0.00174596952274442,8.66418361663818,0.00731924269348383,6.66418409347534,0.0,5.66418409347534
-InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,2.0,5.55315780639648,519.834899902344,53.310001373291,4.13265323638916,6.16486310958862,2.21453285217285,1.0,89.0,0.252073884010315,5.0,,12.9089260101318,290.029998779297,-0.132884666323662,,0.0142612354829907,12.1624612808228,-0.0860000774264336,15.9928302764893,0.0,13.6565818786621
-InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,2.0,6.63657808303833,735.133911132812,23.4699993133545,5.671875,8.3251485824585,3.32409977912903,0.0,140.0,0.172242477536201,5.0,,14.1344566345215,744.02001953125,-0.0761149302124977,,-0.0692334845662117,13.8306474685669,0.0893884524703026,16.885835647583,0.0,14.9965543746948
-InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,270.68994140625,0.0,1.0,4.90168046951294,,0.0,12.0,0.121291056275368,0.0,3.0,28.1382598876953,29.0300006866455,-0.0756512582302094,0.0,0.0150057300925255,9.85521221160889,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,3.0,10.1704950332642,716.460205078125,29.4599990844727,5.18559551239014,7.55161428451538,3.27272725105286,0.0,206.0,0.172237411141396,12.0,,15.5489377975464,443.019989013672,-0.0663317292928696,0.0,-0.0176437012851238,15.9962759017944,-0.00477019511163235,17.9925518035889,0.0,11.9962759017944
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,3.04182171821594,282.326141357422,17.0699996948242,2.34375,4.44378232955933,1.5,0.0,45.0,0.119860500097275,1.0,0.0,7.77446889877319,247.009994506836,-0.0240863692015409,0.0,-0.0319590643048286,7.33209180831909,-0.00359773938544095,5.66418409347534,0.0,1.33209192752838
-InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,0.0,341.545989990234,0.0,6.0,6.49949502944946,6.0,0.0,54.0,0.0292395427823067,0.0,0.0,50.2580909729004,319.010009765625,-0.011964843608439,0.0,-0.0024591232649982,11.6526756286621,-0.000189749858691357,9.6526756286621,0.0,8.65267562866211
-InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,2.82842707633972,313.605926513672,17.0699996948242,3.9375,5.8998122215271,7.19999980926514,0.0,56.0,0.121041633188725,1.0,0.0,8.77446937561035,385.010009765625,-0.0234892535954714,0.0,-0.0351933613419533,7.33209180831909,-0.00173097860533744,5.33209180831909,0.0,4.33209180831909
-InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,1.83548891544342,496.725036621094,20.3099994659424,6.69421482086182,7.89099597930908,6.40000009536743,0.0,111.0,0.212510138750076,1.0,0.0,12.1344566345215,731.02001953125,-0.0764127895236015,1.0,-0.0299161802977324,10.8306474685669,-0.00386526179499924,10.4982776641846,0.0,8.49827766418457
-InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,2.0,7.18781900405884,820.332092285156,26.0200004577637,8.18685150146484,9.83649921417236,6.22222232818604,0.0,273.0,0.0165861845016479,5.0,,15.3599882125854,1234.01000976562,-0.00550848431885242,,-0.00387956574559212,15.1661853790283,-0.00030823505949229,15.3323707580566,0.0,11.1661853790283
-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.%2Fs1,4.0,0.0,5343.99609375,148.539993286133,13.0046300888062,31.0321674346924,5.05245685577393,2.0,-1143986304.0,1.19096875190735,2.0,0.0,68.7634582519531,9574.1298828125,-0.702683985233307,4.0,0.162173941731453,80.2123718261719,-0.262272655963898,133.972991943359,2.0,134.684097290039
-InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,4.0,7.30836629867554,663.767517089844,44.7599983215332,5.77777767181396,8.36504364013672,2.75,1.0,152.0,0.600448369979858,5.0,,17.0978755950928,494.040008544922,-0.300472497940063,,-0.0339058563113213,16.3246440887451,0.000696917471941561,24.7632961273193,1.0,22.2056732177734
-InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,0.0,444.345703125,20.2299995422363,10.0,7.3969612121582,10.0,0.0,150.0,0.125168293714523,0.0,0.0,11.7744693756104,674.010009765625,-0.0677591934800148,0.0,-0.0168351531028748,10.3320922851562,0.0368786603212357,8.33209228515625,0.0,7.33209180831909
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,2.0,9.16719913482666,771.171447753906,52.5999984741211,7.34999990463257,9.35660743713379,4.07679986953735,2.0,210.0,0.545748293399811,4.0,,19.0978755950928,660.039978027344,-0.363224506378174,0.0,0.191436752676964,17.9925518035889,-0.029384208843112,25.3209190368652,0.0,26.6492881774902
-InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.0,4.29827976226807,324.683258056641,0.0,2.51999998092651,4.68736553192139,1.48760330677032,0.0,54.0,0.0626605227589607,5.0,,9.50204372406006,169.009994506836,-0.022828945890069,,-0.00256338645704091,8.58178520202637,-0.00605414807796478,9.7453556060791,0.0,2.58178520202637
-InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,3.0,5.85380077362061,547.055541992188,26.0200004577637,2.72222232818604,6.07718801498413,1.70414197444916,0.0,67.0,0.0720637887716293,6.0,,24.7854957580566,124.029998779297,-0.0133148869499564,,-0.0218607503920794,13.0696601867676,-0.00464119203388691,25.8520736694336,0.0,10.5119323730469
-InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,3.0,7.06555128097534,647.56201171875,51.2099990844727,4.48148155212402,7.53790283203125,2.72108840942383,0.0,123.0,0.214866414666176,6.0,,23.3961486816406,205.050003051758,-0.0242531280964613,,-0.050526425242424,16.5569458007812,-0.0147460093721747,26.6706695556641,0.0,24.1406307220459
-InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,3.0,5.85380077362061,508.920440673828,94.3000030517578,4.48148155212402,6.33682155609131,2.72108840942383,0.0,123.0,0.13884799182415,6.0,,17.1778411865234,168.070007324219,0.0146657396107912,0.0,-0.0127670802175999,15.7124195098877,-0.0305482391268015,22.0138359069824,0.0,18.6222114562988
-InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,63.1689567565918,20.2299995422363,1.63265311717987,2.7882137298584,5.33333349227905,0.0,24.0,0.392981857061386,0.0,0.0,11.2806015014648,34.0400009155273,-0.152863025665283,0.0,-0.149634882807732,7.07744741439819,0.106006979942322,6.32124996185303,0.0,0.0
-InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,2.37841415405273,286.128723144531,46.5299987792969,4.83950614929199,5.3326244354248,5.87755107879639,2.0,74.0,0.364665746688843,1.0,0.0,11.3234071731567,252.029998779297,-0.197417542338371,0.0,-0.0012507796054706,9.32836818695068,0.0691153258085251,9.10283660888672,1.0,5.66418409347534
-InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,0.0,439.604064941406,26.0200004577637,9.0,7.23420429229736,9.14285755157471,0.0,122.0,0.0296331718564034,0.0,0.0,10.3599882125854,810.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,9.16618537902832,-0.000196016044355929,7.16618537902832,0.0,6.16618537902832
-InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,6.0,2.62074136734009,394.074005126953,17.0699996948242,4.02216053009033,5.87542104721069,1.77514791488647,1.0,117.0,0.530645072460175,5.0,,21.284688949585,40.060001373291,-0.0486977845430374,0.0,-0.115525901317596,16.2410182952881,-0.193730890750885,36.6537818908691,1.0,28.9590225219727
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,233.709915161133,17.0699996948242,6.0,4.81402587890625,6.0,1.0,54.0,0.132066652178764,0.0,0.0,7.77446889877319,282.010009765625,-0.0442661456763744,0.0,-0.0192883871495724,6.33209180831909,-0.00233784900046885,4.33209180831909,1.0,3.33209204673767
-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%29,3.0,6.85405731201172,902.191467285156,51.0499992370605,4.7039999961853,9.65008163452148,2.83111119270325,0.0,208.0,0.422109037637711,5.0,,18.6833953857422,784.039978027344,-0.309886932373047,0.0,0.124199606478214,18.9928302764893,0.0409429334104061,25.2652988433838,0.0,21.6570148468018
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,1.0,184.655426025391,32.5900001525879,3.20000004768372,4.10153388977051,3.0,0.0,29.0,0.0238622296601534,1.0,0.0,7.13445711135864,166.020004272461,0.00603731954470277,0.0,-0.0113967172801495,5.719651222229,-0.00616778479889035,4.8303689956665,0.0,1.33209192752838
-InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,2.0,5.65685415267944,425.904693603516,18.4599990844727,4.0,6.1258978843689,2.28571438789368,0.0,100.0,0.300861477851868,6.0,,11.5489377975464,310.019989013672,-0.169206961989403,,0.0110401967540383,11.3283681869507,-0.00510398484766483,12.3283681869507,0.0,6.66418409347534
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,39.1578178405762,17.0699996948242,2.0,1.98559856414795,0.0,1.0,6.0,0.133489936590195,0.0,0.0,3.77446913719177,30.0100002288818,-0.0432371459901333,0.0,-0.0235078223049641,2.33209204673767,0.0,0.0,1.0,0.0
-InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,2.0,7.38313722610474,594.426696777344,12.8900003433228,2.55999994277954,6.09385824203491,1.12000000476837,0.0,83.0,0.0510554276406765,5.0,,10.3599882125854,394.010009765625,-0.0239434111863375,0.0,-0.00264249811880291,11.3323707580566,0.000813149963505566,12.498556137085,0.0,6.16618537902832
-InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,0.0,121.218475341797,35.25,4.0,3.3998122215271,4.0,0.0,24.0,0.215468630194664,0.0,0.0,6.13445711135864,149.020004272461,-0.112928450107574,0.0,-0.0419638343155384,4.8303689956665,0.0695609524846077,2.55346608161926,0.0,1.16618525981903
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0,3.04182171821594,452.774993896484,3.24000000953674,3.23966932296753,5.83396482467651,2.0,0.0,69.0,0.0815154314041138,6.0,,9.35998821258545,328.010009765625,-0.055240448564291,,0.010354689322412,9.49855613708496,0.00376169686205685,9.33237075805664,0.0,5.16618537902832
-InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,2.0,2.82842707633972,268.96923828125,13.1400003433228,1.85185182094574,4.56294870376587,1.1851851940155,0.0,42.0,0.159664884209633,0.0,0.0,7.77446889877319,183.009994506836,-0.0666401013731956,0.0,-0.0237717218697071,7.66418409347534,0.00953202974051237,4.0,0.0,1.0
-InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.0,14.9869928359985,835.916625976562,0.0,2.75,6.87831497192383,1.07015454769135,0.0,114.0,0.00296517228707671,6.0,0.0,12.0,444.0,0.000119040858407971,0.0,-0.00150048302020878,14.0,-0.000113204187073279,18.0,0.0,12.0
-InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,0.0,248.885238647461,26.0200004577637,1.63265311717987,4.78445720672607,5.33333349227905,0.0,24.0,0.0295112244784832,0.0,0.0,6.35998821258545,294.010009765625,-0.0123355714604259,0.0,-0.0018344153650105,5.16618537902832,-0.000585625995881855,3.4985556602478,0.0,0.0
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,3.0,5.85380077362061,439.542633056641,20.2299995422363,2.72222232818604,5.67926454544067,1.70414197444916,0.0,67.0,0.0558958910405636,4.0,,9.77446937561035,289.010009765625,-0.0208174660801888,,-0.00371043826453388,9.33209228515625,-0.00659563671797514,10.9962759017944,0.0,4.33209180831909
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.0,218.053359985352,0.0,2.25,4.55224370956421,4.0,0.0,19.0,0.0941488593816757,0.0,2.0,20.4255065917969,80.0199966430664,-0.0215894691646099,0.0,-0.0465281717479229,7.90347480773926,0.0210432112216949,11.6644906997681,0.0,0.0
-InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,1.0,2.82842707633972,286.418701171875,12.8900003433228,2.34375,4.25661468505859,1.5,2.0,45.0,0.0800170823931694,2.0,0.0,7.35998821258545,154.009994506836,-0.0457325652241707,0.0,-0.000653120339848101,7.33237028121948,0.0139208091422915,5.16618537902832,0.0,1.16618525981903
-InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,136.854614257812,40.4599990844727,5.0,3.30864071846008,5.33333349227905,0.0,38.0,0.222211331129074,0.0,0.0,7.54893827438354,91.0199966430664,-0.129923298954964,0.0,-0.0055545661598444,5.66418409347534,0.0879452005028725,3.66418385505676,0.0,2.66418385505676
-InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,1.41421353816986,184.660980224609,17.0699996948242,3.20000004768372,4.32246208190918,5.33333349227905,0.0,31.0,0.121041670441628,1.0,0.0,6.77446889877319,195.009994506836,-0.0234890133142471,0.0,-0.0351916886866093,5.33209180831909,-0.00172868056688458,3.33209204673767,0.0,2.33209204673767
-InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,2.0,6.59753942489624,559.388549804688,20.3099994659424,4.13265323638916,6.74221324920654,2.5,1.0,113.0,0.218906715512276,5.0,,12.1344566345215,374.019989013672,-0.111241914331913,,0.00141615828033537,11.8306474685669,0.00654703052714467,13.9965543746948,1.0,8.8303689956665
-InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,0.0,131.132263183594,20.2299995422363,2.55999994277954,4.29235076904297,3.11111116409302,0.0,57.0,0.700770199298859,0.0,0.0,19.7867336273193,31.0699996948242,-0.209085613489151,0.0,-0.163278713822365,12.8228025436401,-0.229183882474899,22.1332111358643,0.0,22.5183963775635
-InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,2.0,6.87156677246094,1287.28576660156,0.0,4.296875,12.3199453353882,2.49307489395142,0.0,98.0,0.128229409456253,4.0,,185.032363891602,192.039993286133,-0.0819448977708817,,0.0216234512627125,34.6107025146484,0.0366938784718513,61.2214050292969,0.0,81.8321075439453
-InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,1.0,7.42840480804443,567.588928222656,34.1399993896484,4.88888883590698,6.91035461425781,3.515625,0.0,129.0,0.256491959095001,7.0,,13.5489377975464,352.019989013672,-0.0358455255627632,,-0.0673552751541138,12.6641836166382,-0.0819917395710945,14.3283681869507,0.0,13.1028366088867
-InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,2.0,4.29827976226807,420.462036132812,26.0200004577637,2.51999998092651,5.0206446647644,1.48760330677032,0.0,54.0,0.0446741841733456,6.0,,16.0727424621582,140.020004272461,-0.00941025465726852,,-0.0216286946088076,10.1179227828979,0.00899337232112885,14.6781177520752,0.0,4.11792278289795
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,5.0,3.04182171821594,816.74267578125,20.2299995422363,3.1640625,8.06013774871826,1.60000002384186,0.0,89.0,0.185866162180901,6.0,,42.6254844665527,59.0499992370605,-0.0116745391860604,0.0,-0.0748303830623627,19.1390419006348,-0.04653699696064,59.3483276367188,0.0,38.4285202026367
-InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,0.0,427.7392578125,6.48000001907349,1.75,5.1370677947998,0.800000011920929,0.0,54.0,0.193961963057518,0.0,0.0,8.7199764251709,385.019989013672,-0.121226221323013,2.0,-0.096980981528759,9.99711132049561,0.121226221323013,7.35998821258545,0.0,0.0
-InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,5.0,3.04182171821594,870.779846191406,68.2799987792969,4.88842964172363,9.00645065307617,2.57142853736877,0.0,141.0,0.230233624577522,6.0,,41.956111907959,46.0900001525879,0.044019591063261,0.0,-0.0371074005961418,23.4014472961426,-0.178449273109436,49.8009910583496,0.0,80.798454284668
-InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,2.0,8.5883092880249,1149.38122558594,36.2799987792969,6.66666650772095,9.46307468414307,4.42361116409302,0.0,263.0,0.097083754837513,10.0,,22.9022216796875,721.02001953125,-0.00285434722900391,,-0.0494074895977974,22.8959693908691,0.00151879992336035,25.3433246612549,0.0,23.0075092315674
-InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,3.0,6.6689920425415,689.514099121094,26.2999992370605,4.296875,7.81633424758911,2.49307489395142,1.0,110.0,0.335371613502502,5.0,,28.9744453430176,192.039993286133,-0.202686637639999,,0.118386186659336,16.8997497558594,-0.113509379327297,27.4191474914551,0.0,25.0475521087646
-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%2C1-3H3,3.0,11.7720756530762,1180.94067382812,29.5400009155273,8.22684288024902,11.9580812454224,3.99583768844604,1.0,199.0,0.433464467525482,4.0,,27.6216793060303,1138.0400390625,-0.272866606712341,,0.0924912318587303,21.446569442749,-0.09268007427454,35.5335540771484,0.0,36.8369598388672
-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-1,1.0,3.04182171821594,779.082092285156,74.8099975585938,6.66666650772095,10.1857128143311,8.81660938262939,0.0,-64771104.0,0.510316610336304,0.0,,25.5856170654297,784.059997558594,-0.459405243396759,,0.290989756584167,26.2224311828613,-0.0873698890209198,15.3286466598511,0.0,7.16618537902832
-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,5.11154460906982,1512.39709472656,20.2299995422363,2.93877553939819,11.2083024978638,1.75,0.0,76.0,0.0684312433004379,6.0,,342.690460205078,79.0400009155273,-0.0143573796376586,,-0.0240753702819347,39.0298500061035,0.00416395533829927,97.2092590332031,0.0,367.945831298828
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,144.702377319336,0.0,3.0,3.68200039863586,4.0,0.0,14.0,0.0995760634541512,0.0,2.0,19.4255065917969,37.0200004577637,-0.0248940158635378,0.0,-0.0497880317270756,6.90347480773926,0.0248940158635378,8.71275329589844,0.0,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,2.0,7.00378656387329,487.621490478516,26.2999992370605,4.79289960861206,6.41035461425781,2.84444451332092,1.0,125.0,0.28016585111618,5.0,,12.5489377975464,331.019989013672,-0.125993624329567,,-0.0198973249644041,11.9962759017944,0.0195649471133947,13.3283681869507,1.0,8.99627590179443
-InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,2.0,8.07939052581787,1068.56359863281,36.2799987792969,5.18559551239014,8.04886054992676,2.75,0.0,183.0,0.0771452113986015,12.0,,20.9022216796875,443.019989013672,-0.00887974072247744,0.0,-0.0229436829686165,20.8959693908691,-0.00665261410176754,26.0075092315674,0.0,18.6679382324219
-InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,189.199462890625,20.2299995422363,5.0,4.2756404876709,5.33333349227905,0.0,38.0,0.0834003686904907,0.0,0.0,6.77446889877319,259.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,5.33209180831909,-0.000603174441494048,3.33209204673767,0.0,2.33209204673767
-InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,5.65685415267944,313.070739746094,26.0200004577637,2.51999998092651,4.26471567153931,1.79999995231628,0.0,58.0,0.079175665974617,6.0,,9.8620319366455,140.020004272461,-0.0237016510218382,,-0.00582321966066957,8.74797058105469,-0.00221608229912817,8.49594116210938,0.0,2.74797034263611
-InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,1.65096366405487,224.373260498047,46.5299987792969,5.14285707473755,4.46238088607788,5.0,2.0,63.0,0.375927805900574,1.0,0.0,10.3234071731567,169.029998779297,-0.205221518874168,0.0,-0.00877491198480129,8.32836818695068,0.0888329669833183,7.77074480056763,1.0,4.66418409347534
-InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,6.0,0.0,362.83056640625,26.0200004577637,3.3950617313385,5.46717262268066,1.5625,0.0,102.0,0.414049416780472,6.0,,19.8702087402344,64.0599975585938,-0.00516444118693471,0.0,-0.201399818062782,15.0751104354858,-0.099931813776493,34.8477058410645,0.0,22.7725963592529
-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-1,0.0,5.3810887336731,1055.51342773438,85.0800018310547,7.55555534362793,9.73301696777344,3.52617073059082,3.0,-359738400.0,0.486093074083328,1.0,0.0,23.7071685791016,850.059997558594,-0.320739209651947,0.0,0.322858929634094,18.6610164642334,-0.462005227804184,34.3180313110352,1.0,36.7520942687988
-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%2C5H2,6.0,16.2881202697754,1132.21166992188,40.4599990844727,5.76000022888184,10.3334226608276,3.48444437980652,0.0,230.0,0.161042869091034,10.0,,33.9744453430176,512.039978027344,-0.0528305321931839,0.0,0.00984272826462984,22.5676593780518,-0.00551478983834386,33.7994995117188,0.0,27.1353168487549
-InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,3.30192732810974,418.973693847656,17.0699996948242,7.11111116409302,7.15088891983032,7.0,0.0,105.0,0.119859524071217,1.0,0.0,10.7744693756104,639.010009765625,-0.0240960605442524,0.0,-0.0320906601846218,9.33209228515625,-0.00358918169513345,8.66418361663818,0.0,7.66418409347534
-InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.0800838470459,462.749389648438,52.5999984741211,6.50887584686279,7.75845050811768,4.59183692932129,2.0,127.0,0.64945262670517,0.0,1.0,22.8106288909912,352.049987792969,-0.289221823215485,0.0,-0.0827962681651115,14.9442892074585,-0.155701458454132,27.720495223999,0.0,19.6655349731445
-InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,1027.05688476562,40.4599990844727,6.25,14.1977872848511,9.67901229858398,0.0,-2064771072.0,0.426843076944351,0.0,6.0,65.5999298095703,628.090026855469,-0.146236464381218,0.0,-0.164087653160095,26.3746089935303,0.096902571618557,59.0127639770508,0.0,0.0
-InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,4.0,11.7915306091309,911.908203125,43.3699989318848,6.25,9.424654006958,3.72889423370361,0.0,255.0,0.209698066115379,12.0,,27.3961486816406,404.049987792969,-0.0465331822633743,,-0.0668845921754837,21.8890380859375,-0.0452144332230091,30.4460468292236,0.0,24.8255977630615
-InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,2.38110160827637,262.653900146484,20.2299995422363,4.16666650772095,4.7232346534729,3.83999991416931,1.0,45.0,0.0797122344374657,1.0,0.0,7.77446889877319,282.010009765625,-0.0302930995821953,0.0,-0.00931228045374155,6.33209180831909,-0.000220820147660561,5.66418409347534,1.0,3.33209204673767
-InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,5.0,0.0,876.019409179688,12.8900003433228,3.1640625,8.61668109893799,1.60000002384186,2.0,89.0,0.240552440285683,3.0,5.0,49.923755645752,11.0600004196167,-0.0794284120202065,0.0,-0.0548325553536415,21.0910568237305,-0.0143004897981882,68.5156402587891,0.0,50.1002349853516
-InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,0.0,614.430541992188,26.0200004577637,12.0,9.35552501678467,12.0,0.0,216.0,0.0296331718564034,0.0,0.0,13.3599882125854,1365.01000976562,-0.0120891109108925,0.0,-0.00252518872730434,12.1661853790283,-0.000196016044355929,10.1661853790283,0.0,9.16618537902832
-InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,4.0,5.65685415267944,626.899536132812,29.4599990844727,3.59999990463257,7.27794933319092,1.9753086566925,0.0,97.0,0.27363920211792,6.0,,27.9744453430176,179.039993286133,-0.101181469857693,0.0,-0.0620768368244171,15.8997507095337,0.0183037575334311,32.6225395202637,0.0,19.7637214660645
-InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,1.66881787776947,392.719024658203,35.5299987792969,6.69421482086182,7.05317211151123,6.40000009536743,2.0,124.0,0.452416032552719,0.0,0.0,13.3234071731567,466.029998779297,-0.276787459850311,0.0,0.0146207818761468,11.6604595184326,0.125734999775887,12.434928894043,0.0,7.99627590179443
-InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,2.94168281555176,1020.95574951172,17.0699996948242,2.07939505577087,9.44112300872803,0.734693884849548,0.0,87.0,0.156807482242584,1.0,0.0,56.0325584411621,652.02001953125,-0.028880937024951,0.0,-0.0642595514655113,18.9847679138184,0.0177376549690962,49.1483688354492,0.0,30.6069774627686
-InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,3.04182171821594,427.403930664062,9.22999954223633,3.11111116409302,6.48509359359741,1.79999995231628,0.0,60.0,0.201386258006096,0.0,0.0,52.0325584411621,305.019989013672,-0.0879903137683868,0.0,-0.0628165900707245,14.3168592453003,0.0685847923159599,20.8467426300049,0.0,14.3053512573242
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,103.269302368164,29.2600002288818,1.33333337306976,3.02456378936768,,0.0,9.0,0.0596734099090099,0.0,0.0,4.71997594833374,109.019996643066,-0.0337235257029533,1.0,0.0038868214469403,3.69235849380493,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,3.53277564048767,574.026794433594,20.2299995422363,3.59999990463257,6.41131544113159,2.21453285217285,0.0,99.0,0.0880122184753418,5.0,,11.7744693756104,331.010009765625,-0.0361995287239552,,-0.0098122013732791,11.3320922851562,0.00189210916869342,14.9962759017944,0.0,9.66418361663818
-InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,5.05460739135742,617.683654785156,52.5999984741211,11.484375,10.2898473739624,11.324444770813,2.0,288.0,0.541708528995514,0.0,0.0,19.0978755950928,1129.0400390625,-0.319130003452301,0.0,0.159650325775146,16.9925518035889,-0.0796636641025543,17.6567363739014,0.0,16.6567363739014
-InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,3.0,11.2071380615234,782.235107421875,26.2999992370605,5.91499996185303,8.08999919891357,3.5,1.0,240.0,0.254161566495895,11.0,,16.5489387512207,466.019989013672,-0.10690625756979,,-0.025341933593154,16.9962768554688,0.018451664596796,19.9925518035889,1.0,14.3283681869507
-InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,2.07099652290344,436.058807373047,37.2999992370605,8.10000038146973,7.30520915985107,10.0,1.0,139.0,0.191857397556305,0.0,0.0,12.5489377975464,674.02001953125,-0.0930832847952843,0.0,0.00166334968525916,10.6641836166382,-0.00427390495315194,8.66418361663818,0.0,7.66418409347534
-InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,1.65096366405487,311.625305175781,24.0599994659424,2.34375,4.69867038726807,1.5,0.0,45.0,0.136016860604286,0.0,0.0,7.71997594833374,319.019989013672,-0.0657647103071213,0.0,-0.0698919892311096,7.66474103927612,0.0654624551534653,5.52617311477661,0.0,1.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,5.65685415267944,366.640869140625,29.4599990844727,3.23966932296753,5.16486310958862,2.0,0.0,77.0,0.205934926867485,6.0,,10.5489377975464,217.020004272461,-0.100861392915249,,0.0023791769053787,9.99627590179443,-0.00613918621093035,10.3283681869507,0.0,4.66418409347534
-InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,2.0,9.06131935119629,891.723876953125,20.3099994659424,5.91499996185303,8.20631504058838,2.98224854469299,0.0,194.0,0.194485813379288,12.0,,16.1344566345215,519.02001953125,-0.144476518034935,,0.0687392055988312,16.8306484222412,-0.00953247118741274,21.3289241790771,1.0,19.660737991333
-InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,0.0,370.242767333984,32.7000007629395,3.92000007629395,5.54531621932983,2.38016533851624,0.0,81.0,0.366603791713715,0.0,0.0,10.9089260101318,412.029998779297,-0.185292974114418,1.0,-0.176175087690353,10.4948320388794,0.261632174253464,9.10693168640137,0.0,5.99627590179443
-InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,153.893508911133,12.0299997329712,4.0,3.91421365737915,4.0,0.0,24.0,0.0641189962625504,0.0,0.0,5.35998821258545,205.009994506836,-0.035101056098938,0.0,-0.000969520420767367,4.33237028121948,0.00359972799196839,2.0,0.0,1.0
-InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,1.0,160.477310180664,20.2299995422363,2.25,3.8655641078949,4.0,0.0,19.0,0.133770808577538,0.0,1.0,13.4872226715088,101.019996643066,-0.0292726382613182,0.0,-0.066565178334713,6.28382921218872,0.0289524141699076,6.88372325897217,0.0,0.0
-InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,2.0,7.17834424972534,708.262084960938,20.3099994659424,5.671875,7.89691400527954,3.70370364189148,1.0,173.0,0.2192153185606,7.0,,14.1344566345215,520.02001953125,-0.110812060534954,,-0.00191934884060174,13.8306474685669,0.00298407627269626,15.6644620895386,3.0,11.4982776641846
-InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,0.0,402.924194335938,23.7900009155273,9.0,6.8969612121582,9.14285755157471,0.0,122.0,0.09846381098032,0.0,0.0,10.3599882125854,586.010009765625,-0.0162158533930779,0.0,-0.0282709784805775,9.16618537902832,-0.00442190608009696,7.16618537902832,0.0,6.16618537902832
-InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,4.29827976226807,498.044982910156,0.0,2.51999998092651,6.25091457366943,1.48760330677032,0.0,54.0,0.0880997404456139,0.0,2.0,23.4255065917969,268.019989013672,-0.0181152038276196,0.0,-0.0434028655290604,11.9034748077393,0.0181152038276196,23.519702911377,0.0,5.90347480773926
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,6.29469060897827,492.451721191406,52.8199996948242,4.13265323638916,6.15104198455811,3.26530623435974,1.0,115.0,0.186470657587051,6.0,,12.9089260101318,290.029998779297,-0.090660572052002,,0.0124858040362597,11.9965543746948,-0.00854060240089893,12.3286466598511,0.0,9.16246128082275
-InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,314.575714111328,0.0,6.0,5.80332088470459,6.0,0.0,54.0,0.0881138369441032,0.0,2.0,22.4255065917969,214.020004272461,-0.0356913544237614,0.0,-0.00647038081660867,9.90347480773926,0.00551068084314466,7.90347480773926,0.0,6.90347480773926
-InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,2.0,292.715423583984,0.0,3.20000004768372,4.83670091629028,3.0,1.0,29.0,0.0995632782578468,1.0,2.0,21.4255065917969,91.0199966430664,-0.0247477497905493,0.0,-0.0502453856170177,8.90347480773926,0.0247305855154991,15.6162281036377,1.0,2.95173740386963
-InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,4.24264049530029,349.575714111328,33.1199989318848,2.51999998092651,4.76037120819092,1.79999995231628,2.0,58.0,0.166302517056465,3.0,1.0,16.8472099304199,88.0299987792969,-0.094686470925808,0.0,0.0145000005140901,10.6161994934082,0.020989254117012,12.2243795394897,0.0,4.28382921218872
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,0.0,116.942230224609,20.2299995422363,4.0,2.93877744674683,4.0,0.0,24.0,0.10556672513485,0.0,0.0,5.77446889877319,80.0100021362305,-0.028407771140337,0.0,-0.0412524342536926,4.33209180831909,0.0137354787439108,2.33209204673767,0.0,1.33209192752838
-InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,2.0,3.30192732810974,392.147521972656,12.8900003433228,2.51999998092651,5.31315803527832,1.79999995231628,1.0,54.0,0.102226622402668,4.0,1.0,16.0727424621582,140.020004272461,-0.0610577873885632,0.0,0.00928178243339062,10.2841081619263,0.0059094768948853,11.0696601867676,0.0,6.90347480773926
-InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,7.23257064819336,541.212829589844,12.8900003433228,2.93877553939819,5.48866558074951,1.38271605968475,1.0,90.0,0.0769540295004845,7.0,,10.3599882125854,234.009994506836,-0.0387127809226513,0.0,-0.00446117809042335,11.3323707580566,0.00397689174860716,12.498556137085,0.0,6.16618537902832
-InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,2.0,5.65685415267944,621.145935058594,20.2299995422363,3.1640625,7.25661468505859,2.5,0.0,99.0,0.0558812282979488,5.0,,11.7744693756104,515.010009765625,-0.0179858915507793,,-0.0117854103446007,11.3320922851562,-0.00129163509700447,13.6641836166382,0.0,8.33209228515625
-InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.965489387512207,255.379318237305,35.5299987792969,6.125,5.84606504440308,8.0,1.0,87.0,0.454492509365082,0.0,0.0,11.3234071731567,328.029998779297,-0.253198981285095,0.0,-0.0359141528606415,9.66045951843262,0.155779883265495,7.10656118392944,0.0,5.99627590179443
-InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,2.0,5.55315780639648,490.016387939453,70.0999984741211,3.40828394889832,5.33396482467651,1.99111115932465,1.0,76.0,0.115811832249165,5.0,,11.4944448471069,234.029998779297,-0.0546653680503368,,0.0152388690039515,10.6644620895386,-0.0430179908871651,13.4951105117798,0.0,10.0761938095093
-InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,1.0,4.14645862579346,601.544189453125,45.3400001525879,6.55401659011841,9.40397262573242,4.57142877578735,0.0,185.0,0.412769913673401,5.0,,22.9738216400146,814.039978027344,-0.308421969413757,,0.188202619552612,24.5487785339355,-0.0927392691373825,26.6400032043457,0.0,24.4785995483398
-InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,250.831970214844,9.22999954223633,3.06122446060181,5.56294870376587,6.0,0.0,38.0,0.159664884209633,0.0,0.0,7.77446889877319,358.010009765625,-0.0676874592900276,0.0,-0.0312090422958136,6.66418409347534,0.0148746417835355,4.0,0.0,4.0
-InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,2.00414514541626,384.123138427734,40.1300010681152,5.625,6.54334783554077,4.44444465637207,1.0,-1474836480.0,0.380399882793427,0.0,0.0,20.6216793060303,251.039993286133,-0.199464559555054,0.0,-0.108492955565453,11.1627397537231,0.192170277237892,10.2731170654297,0.0,8.32836818695068
-InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,200.150161743164,0.0,4.0,4.38910722732544,4.0,0.0,24.0,0.0903814658522606,0.0,2.0,20.4255065917969,80.0199966430664,-0.0295781865715981,0.0,0.00195493409410119,7.90347480773926,-0.0432625934481621,5.90347480773926,0.0,8.71275329589844
-InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,2.0,4.29827976226807,369.583862304688,54.3699989318848,3.40828394889832,5.02032470703125,1.99111115932465,0.0,76.0,0.124826036393642,6.0,,12.6833953857422,135.039993286133,0.00100652617402375,,-0.0434985980391502,11.6052093505859,-0.0589735992252827,14.8783884048462,0.0,11.3755836486816
-InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,1.80720400810242,297.102661132812,17.0699996948242,5.14285707473755,5.73667526245117,7.19999980926514,0.0,65.0,0.121041655540466,1.0,0.0,8.77446937561035,385.010009765625,-0.0234891343861818,0.0,-0.0351925380527973,7.33209180831909,-0.00172985868994147,5.33209180831909,0.0,4.33209180831909
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,4.29827976226807,465.98779296875,0.0,2.51999998092651,5.57718801498413,1.48760330677032,0.0,54.0,0.0556336343288422,6.0,,23.4255065917969,88.0199966430664,-0.0115326186642051,0.0,-0.0274435672909021,11.9034748077393,0.0115326186642051,23.519702911377,0.0,5.90347480773926
-InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,136.439117431641,20.2299995422363,4.0,3.5685338973999,4.0,0.0,24.0,0.0834003686904907,0.0,0.0,5.77446889877319,176.009994506836,-0.0336307398974895,0.0,-0.00744548672810197,4.33209180831909,-0.000602977932430804,2.33209204673767,0.0,1.33209192752838
-InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,3.0,7.30836629867554,415.324676513672,57.5299987792969,3.40828394889832,5.11207675933838,1.99111115932465,1.0,84.0,0.253882646560669,5.0,,12.3234071731567,166.029998779297,-0.0735588893294334,,0.0026200816500932,10.9962759017944,-0.107116654515266,14.3246440887451,1.0,9.87730598449707
-InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,2.0,186.413360595703,17.0699996948242,3.20000004768372,4.32246208190918,3.0,0.0,29.0,0.119878880679607,1.0,0.0,6.77446889877319,195.009994506836,-0.0240364763885736,0.0,-0.0320155173540115,5.33209180831909,-0.00395995611324906,4.66418409347534,0.0,1.0
-InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,5.20517730712891,627.424743652344,41.8199996948242,6.45333337783813,8.46366691589355,4.6875,0.0,178.0,0.351793944835663,0.0,1.0,22.6216793060303,685.039978027344,-0.274591863155365,0.0,0.142489314079285,16.2803840637207,0.000657619850244373,17.4268169403076,0.0,14.9445676803589
-InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,2.0,5.67623996734619,344.71826171875,17.0699996948242,3.23966932296753,4.67296409606934,1.70414197444916,1.0,67.0,0.204925790429115,5.0,,11.2765130996704,124.019996643066,-0.0650073140859604,,-0.0019402407342568,9.91387748718262,-0.0848665088415146,12.4095392227173,1.0,7.35305213928223
-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%2C1H3,2.0,7.09404230117798,937.443603515625,26.0200004577637,9.97229957580566,11.2507123947144,7.84000015258789,0.0,363.0,0.0165861845016479,5.0,,17.3599872589111,1664.01000976562,-0.00550848431885242,0.0,-0.00387956574559212,17.1661853790283,-0.00030823505949229,17.3323707580566,0.0,13.1661853790283
-InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,343.741729736328,26.2999992370605,3.92000007629395,6.10095357894897,4.5,2.0,63.0,0.263841599225998,0.0,0.0,10.5489377975464,328.019989013672,-0.178885534405708,0.0,0.0834374949336052,8.99627590179443,-0.0292562339454889,9.66045951843262,0.0,6.66418409347534
-InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,2.0,4.29827976226807,399.649078369141,0.0,2.51999998092651,5.30940103530884,1.48760330677032,0.0,54.0,0.00321694766171277,4.0,,8.0,268.0,-0.000674050883390009,,-0.00158949161414057,8.0,0.000674050883390009,8.0,0.0,2.0
-InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.0,3.79983568191528,497.681640625,12.0299997329712,4.76033067703247,5.87831497192383,3.11111116409302,1.0,107.0,0.052810862660408,7.0,,10.3599882125854,351.010009765625,-0.0317377857863903,,0.00261268648318946,10.3323707580566,0.00293505005538464,9.49855613708496,1.0,6.16618537902832
-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%29,2.0,5.91147565841675,714.447998046875,51.0499992370605,6.55401659011841,9.09767532348633,4.57142877578735,0.0,181.0,0.423531085252762,6.0,,17.6833953857422,690.039978027344,-0.318206131458282,,0.129867836833,16.9928302764893,0.0344964899122715,21.2652988433838,0.0,19.3249225616455
-InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,2.00414514541626,412.594848632812,17.0699996948242,7.11111116409302,7.15088891983032,9.14285755157471,0.0,111.0,0.121041655540466,1.0,0.0,10.7744693756104,639.010009765625,-0.0234891343861818,0.0,-0.0351925380527973,9.33209228515625,-0.00172985868994147,7.33209180831909,0.0,6.33209180831909
-InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,2.0,5.65685415267944,379.875885009766,12.0299997329712,3.23966932296753,5.18736553192139,2.0,0.0,77.0,0.116166800260544,6.0,,10.8620319366455,217.020004272461,-0.0490492470562458,0.0,-0.00414477195590734,9.914155960083,-0.00657655717805028,10.4959411621094,0.0,4.74797058105469
-InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,0.0,358.569061279297,20.2299995422363,8.0,6.3969612121582,8.0,0.0,96.0,0.0834003686904907,0.0,0.0,9.77446937561035,604.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,8.33209228515625,-0.000603174732532352,6.33209180831909,0.0,5.33209180831909
-InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,2.0,5.67623996734619,447.053955078125,23.7900009155273,3.80622839927673,5.89050817489624,2.49307489395142,0.0,98.0,0.36079615354538,4.0,,16.8661212921143,124.040000915527,-0.192348569631577,,0.0727537870407104,13.9115409851074,0.00242996960878372,19.8230819702148,0.0,19.7346210479736
-InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,2.0,7.41257619857788,543.285034179688,0.0,4.0,6.72361469268799,2.28571438789368,0.0,90.0,0.0024793182965368,4.0,,10.0,486.0,-0.000390237284591421,,-0.000219105917494744,10.0,-0.00111130869481713,11.0,0.0,7.0
-InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,3.0,5.85380077362061,593.140625,0.0,2.72222232818604,6.6337308883667,1.70414197444916,0.0,67.0,0.0826748162508011,6.0,,32.1382598876953,72.0299987792969,-0.0155770406126976,0.0,-0.0213967654854059,14.8552122116089,-0.00940181501209736,29.4231777191162,0.0,17.5679664611816
-InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,1.0,4.02643537521362,606.977294921875,3.24000000953674,4.79289960861206,7.24817848205566,2.5,0.0,101.0,0.0776544511318207,6.0,,11.3599882125854,566.010009765625,-0.0440445952117443,1.0,-0.00365963554941118,11.498556137085,0.00728225754573941,13.3323707580566,0.0,10.1661853790283
-InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,1.0,3.04182171821594,367.6083984375,12.0299997329712,3.11111116409302,4.88675117492676,1.79999995231628,0.0,60.0,0.0523485392332077,6.0,,8.35998821258545,233.009994506836,-0.0301160998642445,,0.00124404509551823,8.33237075805664,0.00247051776386797,7.33237028121948,0.0,3.16618514060974
-InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,2.0,206.188735961914,34.1399993896484,3.06122446060181,4.52360343933105,6.0,0.0,38.0,0.254677981138229,2.0,0.0,8.54893779754639,154.020004272461,-0.0295709408819675,0.0,-0.0769086703658104,6.66418409347534,-0.0708061456680298,4.66418409347534,0.0,5.43865299224854
-InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,2.0,5.65685415267944,397.485626220703,60.1599998474121,3.40828394889832,5.15046167373657,2.28571438789368,0.0,88.0,0.0728546679019928,6.0,,12.2689142227173,166.039993286133,-0.00299472757615149,,-0.0114830313250422,11.439302444458,-0.00538881402462721,12.9931087493896,0.0,7.66073846817017
-InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,0.0,266.808227539062,26.0200004577637,6.0,5.11288404464722,6.0,0.0,54.0,0.0296331718564034,0.0,0.0,7.35998821258545,399.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,6.16618537902832,-0.000196016044355929,4.16618537902832,0.0,3.16618514060974
-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%2Fs1,0.0,12.8106775283813,1986.7763671875,37.2999992370605,5.52268266677856,14.3217172622681,2.51239681243896,2.0,352.0,0.194829627871513,2.0,0.0,23.5489387512207,2454.02001953125,-0.0969144254922867,0.0,0.0143301393836737,24.6641845703125,-0.00477427337318659,47.9925537109375,2.0,41.9925537109375
-InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,6.0,0.0,879.179260253906,40.4599990844727,3.3950617313385,8.4300012588501,1.5625,0.0,102.0,0.26345294713974,6.0,,44.3999519348145,64.0599975585938,-0.0026102380361408,0.0,-0.131546303629875,20.471134185791,-0.06011813133955,67.7189712524414,0.0,47.624584197998
-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-1,1.0,4.73470640182495,916.628662109375,0.0,7.30246925354004,10.9222850799561,4.16528940200806,0.0,-2064771072.0,0.111471682786942,0.0,,23.0727424621582,1086.02001953125,-0.0701149702072144,0.0,0.000750403909478337,14.664740562439,0.0113037824630737,19.3323707580566,0.0,15.3323707580566
-InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,7.57858276367188,382.605682373047,0.0,1.23966944217682,4.43072128295898,0.489795923233032,0.0,40.0,0.00297404243610799,2.0,0.0,7.0,282.0,0.00018538095173426,0.0,-0.00139288359787315,8.0,-0.000279518630122766,2.0,2.0,0.0
-InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,382.405700683594,25.2999992370605,6.0,6.05317211151123,6.0,0.0,54.0,0.0265687238425016,0.0,0.0,13.1277532577515,358.010009765625,-0.0147826205939054,0.0,0.000153306478750892,9.33957004547119,0.0010801957687363,7.33957052230835,0.0,3.0
-InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,96.6699295043945,26.2999992370605,2.25,3.31649661064148,4.0,1.0,19.0,0.279182076454163,0.0,0.0,6.54893827438354,80.0199966430664,-0.17918872833252,0.0,0.0687391087412834,4.99627590179443,-0.0291414204984903,2.33209204673767,0.0,0.0
-InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.0,4.29827976226807,540.327697753906,20.2299995422363,2.93877553939819,6.6019139289856,1.55017304420471,0.0,76.0,0.0553658790886402,3.0,,10.7744693756104,394.010009765625,-0.0235875025391579,,0.00337889976799488,10.3320922851562,-0.00384702370502055,15.3283681869507,0.0,6.66418409347534
-InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,1.41421353816986,175.262023925781,20.2299995422363,3.20000004768372,3.80902099609375,5.33333349227905,0.0,31.0,0.096297264099121,0.0,0.0,6.77446889877319,139.009994506836,-0.0196815580129623,0.0,-0.0427490584552288,5.33209180831909,0.0116288773715496,3.33209204673767,0.0,2.33209204673767
-InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,2.0,192.821578979492,17.0699996948242,3.20000004768372,4.27005577087402,3.0,1.0,29.0,0.130912289023399,0.0,0.0,6.77446889877319,195.009994506836,-0.0452584512531757,0.0,-0.0154173374176025,5.33209180831909,-0.00464056432247162,4.66418409347534,1.0,1.33209192752838
-InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,2.0,7.06555128097534,1110.07092285156,77.2300033569336,4.296875,10.6138029098511,2.77777767181396,1.0,126.0,0.207957476377487,5.0,,15.0433835983276,192.050003051758,-0.0715242400765419,,-0.011150180362165,13.7713947296143,0.00520370295271277,17.6572933197021,0.0,12.4911079406738
-InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,2.0,6.59753942489624,453.406677246094,26.0200004577637,3.23966932296753,5.59385824203491,2.0,0.0,77.0,0.0165899656713009,5.0,,9.35998821258545,328.010009765625,-0.00550119625404477,,-0.00389638892374933,9.16618537902832,-0.000302788190310821,9.33237075805664,0.0,4.16618537902832
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,0.0,251.791549682617,20.2299995422363,6.0,4.7232346534729,6.0,0.0,54.0,0.0898816660046577,2.0,0.0,7.77446889877319,282.010009765625,-0.0312512777745724,0.0,-0.0216246005147696,6.33209180831909,0.00188035704195499,4.33209180831909,2.0,3.33209204673767
-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%2C1-2H3,2.0,5.51069116592407,1418.84057617188,110.959999084473,8.22684288024902,14.3969869613647,6.14400005340576,0.0,307.0,0.341792225837708,6.0,,51.2953643798828,850.070007324219,-0.258440911769867,,0.201358571648598,42.2656745910645,-0.194342568516731,49.6327514648438,0.0,46.1238098144531
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,3.04182171821594,270.770050048828,20.2299995422363,2.34375,3.83396482467651,1.5,0.0,45.0,0.0549920089542866,6.0,,7.77446889877319,127.01000213623,-0.0175801925361156,,-0.00918847601860762,7.33209180831909,-0.000699272553902119,5.66418409347534,0.0,1.33209192752838
-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,0.0,4.95931768417358,919.804077148438,20.2299995422363,8.14404392242432,11.2147979736328,9.953125,1.0,254.0,0.0848287791013718,3.0,0.0,16.7744693756104,1441.01000976562,-0.022271515801549,0.0,-0.0212020892649889,15.3320922851562,-0.00853828620165586,16.6641845703125,3.0,13.3320922851562
-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%2C9H2,1.0,7.61336517333984,,55.0900001525879,5.76000022888184,,4.0,0.0,255.0,0.350620776414871,5.0,,25.8111476898193,884.049987792969,-0.186299592256546,0.0,0.0318580716848373,27.8375396728516,-0.125697672367096,28.274356842041,0.0,24.3286151885986
-InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,265.777587890625,0.0,2.22222232818604,4.41421365737915,3.0,2.0,24.0,0.00322314188815653,0.0,0.0,6.0,195.0,-0.000661304569803178,0.0,-0.00161157094407827,5.0,0.000661304569803178,4.0,0.0,0.0
-InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,1.41421353816986,207.107940673828,26.0300006866455,1.63265311717987,3.8998122215271,0.979591846466064,0.0,29.0,0.239799708127975,0.0,0.0,7.13445711135864,195.020004272461,-0.177006289362907,0.0,0.0592698305845261,6.99655437469482,-0.00216339901089668,2.33209204673767,0.0,0.0
-InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,4.0,7.54479265213013,978.4990234375,48.9500007629395,9.83364868164062,12.1161212921143,5.47919130325317,0.0,347.0,0.708250761032104,5.0,,22.4578647613525,1422.05004882812,-0.404155343770981,0.0,-0.0678271874785423,21.989107131958,0.195240318775177,30.3721370697021,0.0,29.649133682251
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,2.0,6.59753942489624,428.495727539062,51.2099990844727,4.13265323638916,5.55870962142944,2.5,1.0,113.0,0.194561034440994,5.0,,13.6833953857422,146.039993286133,-0.0550956837832928,,-0.0229310318827629,12.6052093505859,0.00309319095686078,15.3249225616455,1.0,10.1587371826172
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,3.96540641784668,380.579162597656,0.0,3.11111116409302,5.09385824203491,1.79999995231628,0.0,60.0,0.00121357454918325,5.0,,8.0,268.0,-0.000279268540907651,,-0.000278649618849158,8.0,-4.63812102680095e-05,7.0,0.0,3.0
-InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,0.0,251.791549682617,20.2299995422363,6.0,4.7232346534729,6.0,0.0,54.0,0.0898816660046577,2.0,0.0,7.77446889877319,282.010009765625,-0.0312512777745724,0.0,-0.0216246005147696,6.33209180831909,0.00188035704195499,4.33209180831909,2.0,3.33209204673767
-InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.0,409.889038085938,3.24000000953674,4.83950614929199,7.04849243164062,2.88000011444092,0.0,-1179869184.0,0.141942262649536,0.0,1.0,24.7854957580566,369.029998779297,-0.0716133192181587,1.0,-0.044579342007637,10.4502935409546,0.0684031695127487,7.44227266311646,0.0,7.90347480773926
-InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,1.0,135.562606811523,46.25,2.25,3.30902099609375,4.0,0.0,19.0,0.11703085154295,0.0,0.0,6.13445711135864,149.020004272461,-0.0255871210247278,0.0,-0.0567383207380772,4.49827718734741,0.0238100159913301,2.719651222229,0.0,0.0
-InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,2.82842707633972,387.452789306641,0.0,3.9375,6.154700756073,7.19999980926514,0.0,56.0,0.00670999940484762,2.0,0.0,8.0,385.0,-0.00372301391325891,0.0,0.00121886190026999,7.0,0.000971426081378013,5.0,2.0,4.0
-InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,4.0,5.65685415267944,558.199890136719,40.4599990844727,2.93877553939819,6.31691455841064,1.75,0.0,80.0,0.181664764881134,6.0,,26.9744453430176,106.040000915527,-0.0240414384752512,0.0,-0.0577391237020493,14.5676584243774,-0.0239803940057755,30.6225395202637,0.0,16.4316291809082
-InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,2.0,5.67623996734619,519.255737304688,12.0299997329712,4.0,6.51650762557983,2.65088748931885,0.0,92.0,0.0506902299821377,5.0,,10.3599882125854,439.010009765625,-0.025633567944169,,-0.00412892922759056,10.3323707580566,0.0080105010420084,10.3323707580566,0.0,7.33237028121948
-InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,5.08435297012329,746.705932617188,52.5999984741211,13.4320983886719,11.7040605545044,13.2871971130371,2.0,388.0,0.53695148229599,0.0,0.0,21.0978755950928,1543.0400390625,-0.333634793758392,0.0,0.117190361022949,18.9925518035889,-0.0435490682721138,18.9925518035889,0.0,17.9925518035889
-InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,88.4239807128906,47.5800018310547,4.0,2.60153388977051,4.0,0.0,24.0,0.231628805398941,0.0,0.0,5.71997594833374,16.0200004577637,-0.0080125154927373,0.0,-0.100561283528805,4.33237028121948,-0.0751581862568855,2.33237051963806,0.0,1.35998809337616
-InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,13.6409406661987,735.814514160156,17.0699996948242,2.02500009536743,6.75318336486816,0.816326558589935,0.0,101.0,0.117957569658756,1.0,0.0,11.7744693756104,619.010009765625,-0.025341572239995,0.0,-0.0262378212064505,13.3320922851562,-0.00696497270837426,17.3283672332764,0.0,5.66418409347534
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,2.0,5.11154460906982,441.793731689453,34.1399993896484,3.40828394889832,5.70700454711914,2.28571438789368,0.0,80.0,0.0840796306729317,6.0,,19.6216793060303,106.040000915527,-0.00257960730232298,,-0.00837613362818956,13.2248544692993,-0.0256409123539925,16.5642127990723,0.0,12.8885631561279
-InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.0,5.85380077362061,527.329528808594,60.1599998474121,3.59999990463257,6.20700454711914,2.21453285217285,0.0,99.0,0.103906683623791,6.0,,20.98166847229,146.050003051758,-0.00255766417831182,,-0.0188367776572704,14.3910398483276,-0.0094991372898221,22.3388557434082,0.0,14.0547485351562
-InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,73.0121459960938,32.5900001525879,3.0,2.47177743911743,4.0,1.0,14.0,0.0278645977377892,0.0,0.0,5.13445711135864,52.0200004577637,0.0015789350727573,0.0,-0.0120510468259454,3.719651222229,-0.00346018653362989,1.33209192752838,1.0,0.0
-InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.0,7.48569059371948,493.759979248047,37.2999992370605,3.40828394889832,5.79875659942627,1.99111115932465,1.0,80.0,0.22220940887928,5.0,,19.2616920471191,135.029998779297,-0.068333700299263,,0.0103888707235456,12.6159210205078,-0.0687914490699768,17.5639343261719,1.0,12.674220085144
-InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,497.798522949219,26.0200004577637,10.0,7.94131135940552,10.0,0.0,150.0,0.0296331718564034,0.0,0.0,11.3599882125854,979.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,10.1661853790283,-0.000196016044355929,8.16618537902832,0.0,7.16618537902832
-InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,2.64805960655212,348.017974853516,20.2299995422363,6.125,5.9303412437439,5.87755107879639,0.0,85.0,0.094791166484356,0.0,0.0,9.77446937561035,412.010009765625,-0.0441078767180443,0.0,-0.00416907155886292,8.33209228515625,0.000961046782322228,7.66418409347534,0.0,5.33209180831909
-InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,0.0,672.7998046875,26.0200004577637,13.0,10.0626316070557,13.0909090042114,0.0,254.0,0.0296331718564034,0.0,0.0,14.3599882125854,1582.01000976562,-0.0120891109108925,0.0,-0.00252518872730434,13.1661853790283,-0.000196016044355929,11.1661853790283,0.0,10.1661853790283
-InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,3.0,10.1704950332642,776.751037597656,43.3699989318848,6.07438039779663,8.36811065673828,3.76923084259033,0.0,259.0,0.17431016266346,12.0,,18.6833953857422,436.040008544922,-0.0481340959668159,0.0,-0.0235756859183311,18.9373016357422,-0.00190581427887082,22.989107131958,0.0,17.1587371826172
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.0,256.9697265625,20.2299995422363,2.34375,4.73167085647583,2.66666674613953,0.0,34.0,0.0844352319836617,0.0,0.0,7.77446889877319,214.009994506836,-0.0301410686224699,0.0,-0.0126671520993114,6.33209180831909,0.000635935924947262,6.66418409347534,0.0,1.0
-InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,156.73908996582,26.0200004577637,4.0,3.69867062568665,4.0,0.0,24.0,0.0296331718564034,0.0,0.0,5.35998821258545,205.009994506836,-0.0120891099795699,0.0,-0.0025251773186028,4.16618537902832,-0.000195963642909192,2.16618514060974,0.0,1.16618525981903
-InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,4.29827976226807,617.538330078125,0.0,2.51999998092651,7.23732328414917,1.48760330677032,0.0,54.0,0.0329069122672081,6.0,,94.5161819458008,88.0199966430664,-0.00684474408626556,,-0.0162376016378403,19.3053512573242,0.00684474408626556,73.8687896728516,0.0,13.3053512573242
-InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,848.63427734375,0.0,1.33333337306976,8.1837387084961,,0.0,9.0,0.031667448580265,0.0,0.0,335.915985107422,4.03000020980835,-0.0237505864351988,0.0,0.00791686214506626,31.6977596282959,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,243.511444091797,44.0800018310547,2.22222232818604,4.29235076904297,3.0,1.0,24.0,0.221600770950317,0.0,2.0,22.559965133667,34.0400009155273,-0.0728827565908432,0.0,-0.110800169408321,9.40175247192383,0.0728825405240059,14.748517036438,0.0,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,2.30940103530884,346.684783935547,21.2600002288818,2.51999998092651,5.47716236114502,1.79999995231628,0.0,54.0,0.237268537282944,0.0,0.0,9.13445663452148,385.019989013672,-0.104425899684429,0.0,-0.124974563717842,8.99655437469482,0.101698681712151,7.88583660125732,0.0,3.0
-InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,0.0,493.097991943359,26.0200004577637,2.31952667236328,7.28445720672607,8.0,0.0,52.0,0.0251940470188856,0.0,0.0,9.35998821258545,657.010009765625,-0.00602218974381685,0.0,-0.00643761642277241,8.16618537902832,-0.000122557787108235,6.16618537902832,0.0,9.49855613708496
-InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,3.0,7.06555128097534,477.889282226562,46.5299987792969,4.13265323638916,6.07311105728149,2.21453285217285,1.0,101.0,0.351640582084656,5.0,,13.3234071731567,251.029998779297,-0.154692515730858,,-0.0545608550310135,12.3283681869507,0.0967643857002258,16.7670211791992,1.0,10.9925518035889
-InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,3.0,5.55315780639648,610.031677246094,32.5900001525879,4.13265323638916,6.837721824646,2.21453285217285,0.0,101.0,0.173288702964783,5.0,,19.8472099304199,251.029998779297,-0.121180921792984,,0.0598193369805813,13.6161994934082,-0.042984988540411,20.6858596801758,1.0,14.2243795394897
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.0,5.85380077362061,487.7451171875,0.0,2.72222232818604,6.23205089569092,1.70414197444916,0.0,67.0,0.00474509876221418,3.0,,9.0,369.0,-0.000931941729504615,,-0.00120459171012044,9.0,-0.00050750479567796,10.0,0.0,4.0
-InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,2.37841415405273,322.956390380859,26.2999992370605,4.83950614929199,5.88541078567505,5.87755107879639,2.0,74.0,0.272491365671158,1.0,0.0,10.5489377975464,328.019989013672,-0.18455383181572,0.0,0.077339380979538,8.99627590179443,-0.0248608682304621,8.66045951843262,1.0,5.33209180831909
-InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.34123075008392,359.117279052734,26.2999992370605,7.11111116409302,6.8520302772522,9.14285755157471,1.0,111.0,0.270854264497757,0.0,0.0,11.5489377975464,535.02001953125,-0.165358111262321,0.0,0.0505840219557285,9.99627590179443,-0.0157026406377554,7.66418409347534,0.0,6.66418409347534
-InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,2.0,5.65685415267944,423.609893798828,68.2799987792969,4.296875,5.83682155609131,2.77777767181396,0.0,126.0,0.114684239029884,6.0,,15.8178520202637,124.059997558594,0.00378092029131949,,-0.0181348770856857,14.5462341308594,0.00140373723115772,18.321475982666,0.0,12.9891061782837
-InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,292.561614990234,0.0,4.0,6.04924249649048,4.0,0.0,24.0,0.0603084452450275,0.0,0.0,91.5161819458008,80.0199966430664,-0.0199051816016436,0.0,0.00153926759958267,15.3053512573242,-0.0289087221026421,13.3053512573242,0.0,44.2580909729004
-InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.0,4.29827976226807,382.354583740234,29.9599990844727,3.23966932296753,5.16486310958862,2.0,2.0,69.0,0.203130811452866,3.0,0.0,10.1344566345215,184.020004272461,-0.0719456821680069,0.0,-0.0165916122496128,9.66446208953857,0.0193646661937237,9.8303689956665,0.0,5.8303689956665
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,156.441818237305,13.1400003433228,1.44000005722046,2.97716236114502,0.639999985694885,1.0,20.0,0.147537589073181,1.0,0.0,5.77446889877319,101.01000213623,-0.0772636160254478,0.0,0.0034948168322444,5.66418409347534,0.0,0.0,2.0,0.0
-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%2C1-2H3,2.0,11.8791465759277,971.58056640625,52.5999984741211,10.6875,12.1850347518921,7.02551031112671,2.0,430.0,0.543782472610474,4.0,,23.0978755950928,1384.0400390625,-0.37078720331192,0.0,0.163005366921425,21.9925518035889,-0.0435579419136047,28.9851036071777,0.0,25.9851036071777
-InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,2.0,8.04132747650146,525.747924804688,50.0900001525879,4.88888883590698,6.57311105728149,2.77777767181396,1.0,138.0,0.375940561294556,4.0,,13.9089260101318,229.029998779297,-0.224324896931648,,0.0857033133506775,13.1624612808228,-0.035259522497654,16.9928302764893,0.0,11.660737991333
-InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,2.83482241630554,588.899108886719,82.1399993896484,9.0740737915039,9.51802349090576,5.77777767181396,0.0,177.0,0.890281796455383,0.0,0.0,21.0068016052246,660.070007324219,-0.734475255012512,1.0,0.798027396202087,18.4873828887939,-1.23931050300598,26.4799346923828,0.0,34.788459777832
-InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,3.0,5.85380077362061,430.265991210938,26.0200004577637,3.3950617313385,5.82125902175903,2.49307489395142,0.0,98.0,0.34550267457962,5.0,,18.3681640625,157.050003051758,-0.187499850988388,,0.0828855559229851,14.4933252334595,-0.0453797727823257,21.1528358459473,0.0,20.3544292449951
-InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.0,6.83080291748047,667.420104980469,44.0800018310547,3.59999990463257,6.94705104827881,2.21453285217285,1.0,95.0,0.152803882956505,5.0,,27.559965133667,146.039993286133,-0.0610834360122681,,0.0195788647979498,15.4017524719238,-0.0640997514128685,24.755241394043,0.0,27.9870414733887
-InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,0.0,106.089729309082,26.0200004577637,3.0,2.99156379699707,4.0,0.0,14.0,0.0296333432197571,0.0,0.0,4.35998821258545,132.009994506836,-0.0120881423354149,0.0,-0.00252103852108121,3.16618514060974,-0.000207490578759462,1.16618525981903,0.0,0.0
-InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,3.0,5.85380077362061,475.268951416016,20.2299995422363,2.72222232818604,5.81315803527832,1.70414197444916,0.0,67.0,0.0804126188158989,5.0,,17.4872226715088,184.020004272461,-0.0270430836826563,,-0.00135584606323391,11.2838296890259,0.00203238637186587,16.5193958282471,0.0,6.61592149734497
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.0,5.85380077362061,444.764465332031,80.3899993896484,3.59999990463257,5.52032470703125,2.21453285217285,0.0,89.0,0.141830280423164,6.0,,14.0433835983276,179.050003051758,0.00111918337643147,,-0.0298900306224823,12.7713947296143,-0.0702929496765137,17.2107582092285,0.0,13.9017562866211
-InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,81.9915924072266,46.25,3.0,2.43877744674683,4.0,0.0,14.0,0.127010121941566,0.0,0.0,5.13445711135864,88.0199966430664,-0.0337489172816277,0.0,-0.0580213516950607,3.49827718734741,0.0282652117311954,1.55346596240997,0.0,0.0
-InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,1.0,4.44554471969604,637.036560058594,20.2299995422363,4.296875,7.74817848205566,4.59183692932129,0.0,133.0,0.0722743794322014,5.0,,12.7744693756104,652.010009765625,-0.0152219869196415,,-0.0169625096023083,12.3320922851562,-0.00777191715314984,11.3320922851562,0.0,8.33209228515625
-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%2C1-2H3,0.0,5.05460739135742,628.878173828125,52.5999984741211,11.484375,10.0303344726562,11.324444770813,2.0,288.0,0.547123789787292,2.0,0.0,19.0978755950928,985.039978027344,-0.360617637634277,0.0,0.186753869056702,16.9925518035889,-0.0341979824006557,17.6567363739014,2.0,16.6567363739014
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,580.131408691406,54.5699996948242,11.1111106872559,11.6681098937988,9.67901229858398,0.0,236.0,0.550389409065247,0.0,0.0,25.7482891082764,1577.05004882812,-0.579319775104523,0.0,0.583196222782135,26.7372817993164,-0.310027956962585,26.721622467041,0.0,26.721622467041
-InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,1.0,3.94154000282288,498.759460449219,9.22999954223633,5.625,6.91631984710693,3.78698229789734,0.0,135.0,0.142325967550278,6.0,,11.7744693756104,515.010009765625,-0.0705810636281967,,-0.0114163802936673,11.6641836166382,0.00818302296102047,10.9962759017944,0.0,7.66418409347534
-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%29,3.0,6.4474196434021,851.107299804688,35.8300018310547,5.18559551239014,9.34147834777832,3.59183669090271,0.0,170.0,0.263285994529724,6.0,,30.9199523925781,394.049987792969,-0.211180791258812,1.0,0.164931923151016,19.0664920806885,-0.107838593423367,35.3469047546387,0.0,19.508487701416
-InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,2.0,5.18735837936401,432.434173583984,12.8900003433228,3.23966932296753,5.88637113571167,2.0,1.0,77.0,0.0781053677201271,3.0,0.0,9.35998821258545,328.010009765625,-0.0343853570520878,0.0,-0.00732326786965132,9.33237075805664,0.000308536895317957,9.33237075805664,0.0,4.16618537902832
-InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,256.993591308594,0.0,5.0,5.09621381759644,5.33333349227905,0.0,38.0,0.0883312448859215,0.0,2.0,21.4255065917969,139.020004272461,-0.0346587747335434,0.0,-0.00149221054743975,8.90347480773926,0.00894169975072145,6.90347480773926,0.0,5.90347480773926
-InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,0.0,475.127197265625,9.22999954223633,1.74222218990326,6.82246208190918,1.70414197444916,0.0,56.0,0.154891967773438,0.0,0.0,9.77446937561035,553.010009765625,-0.0497996956110001,0.0,-0.0458194985985756,9.66418361663818,0.0146049540489912,8.0,0.0,4.0
-InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,149.694702148438,52.0400009155273,4.0,3.27602076530457,4.0,0.0,24.0,0.061121940612793,0.0,0.0,5.71997594833374,176.020004272461,-0.0200450010597706,0.0,0.00138093659188598,4.33237028121948,-0.029267393052578,2.33237051963806,0.0,1.35998809337616
-InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,5.85380077362061,470.041442871094,88.5100021362305,4.48148155212402,6.20668458938599,2.72108840942383,0.0,135.0,0.184786841273308,6.0,,17.592321395874,133.070007324219,0.0112488958984613,,-0.0279140081256628,15.8783264160156,-0.0653604194521904,22.5391273498535,0.0,19.4236030578613
-InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,3.0,6.23320865631104,482.715423583984,46.5299987792969,4.13265323638916,6.07311105728149,1.9753086566925,1.0,97.0,0.355402946472168,5.0,,13.3234071731567,251.029998779297,-0.1446892619133,,-0.0412480942904949,12.3283681869507,0.0059525347314775,18.0991134643555,1.0,12.7670211791992
-InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,0.0,577.542541503906,23.7900009155273,12.0,9.01828098297119,12.0,0.0,216.0,0.09846381098032,0.0,0.0,13.3599882125854,1069.01000976562,-0.0162158533930779,0.0,-0.0282709784805775,12.1661853790283,-0.00442190608009696,10.1661853790283,0.0,9.16618537902832
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,3.04182171821594,326.585784912109,34.1399993896484,3.23966932296753,4.65046167373657,2.0,0.0,69.0,0.0571355521678925,6.0,,10.9089260101318,124.029998779297,0.000768145197071135,,-0.0163359250873327,10.2731170654297,-0.0120759401470423,10.660737991333,0.0,6.49455308914185
-InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,0.5,341.209716796875,20.2299995422363,2.51999998092651,5.6019139289856,2.22222232818604,0.0,41.0,0.0841188654303551,0.0,0.0,8.77446937561035,305.010009765625,-0.0306092798709869,0.0,-0.0112728346139193,7.33209180831909,-8.96886267582886e-05,9.99627590179443,0.0,2.0
-InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,4.22385740280151,1152.291015625,100.099998474121,6.80529308319092,10.2650566101074,3.0625,2.0,1935228928.0,0.345757186412811,0.0,0.0,28.0604515075684,817.059997558594,-0.207821100950241,0.0,0.177105411887169,18.9987106323242,-0.282187759876251,35.9934196472168,0.0,38.6536483764648
-InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,2.0,9.02609539031982,679.105163574219,12.8900003433228,4.296875,6.64336585998535,2.25,2.0,140.0,0.0791390165686607,7.0,,12.3599882125854,352.010009765625,-0.0437047258019447,,0.000798790482804179,13.3323707580566,0.00336011056788266,14.1661853790283,0.0,10.1661853790283
-InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,0.0,323.898345947266,26.0200004577637,7.0,5.81999111175537,7.19999980926514,0.0,74.0,0.0296331718564034,0.0,0.0,8.35998821258545,520.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,7.16618537902832,-0.000196016044355929,5.16618537902832,0.0,4.16618537902832
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,206.063125610352,0.0,4.0,4.12959432601929,4.0,1.0,24.0,0.0772592276334763,1.0,2.0,20.4255065917969,44.0200004577637,-0.0332078598439693,0.0,0.0113530382514,7.90347480773926,-0.0365978591144085,5.90347480773926,2.0,8.71275329589844
-InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,3.0,6.83080291748047,560.180541992188,46.5299987792969,4.296875,6.99576091766357,2.49307489395142,0.0,122.0,0.334244310855865,6.0,,14.3234071731567,352.029998779297,-0.120324537158012,,-0.0198374856263399,13.3283681869507,-0.0936195105314255,18.3246440887451,0.0,15.2093982696533
-InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,4.0,6.60385465621948,691.631530761719,46.5299987792969,4.296875,7.95972204208374,2.25,1.0,112.0,0.373808860778809,5.0,,57.5814971923828,229.039993286133,-0.150770723819733,,-0.0715376883745193,18.9810428619385,0.092466413974762,38.9343490600586,1.0,33.1598777770996
-InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,3.0,11.4499855041504,821.005004882812,46.5299987792969,6.07438039779663,8.45986270904541,3.49519896507263,1.0,238.0,0.308171808719635,11.0,,18.3234062194824,489.029998779297,-0.16556915640831,,0.0665507242083549,18.3283672332764,-0.130318507552147,24.3209190368652,0.0,21.2056732177734
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.0,6.6689920425415,446.05419921875,13.1400003433228,2.31952667236328,5.13186311721802,0.996539771556854,0.0,70.0,0.145050957798958,5.0,,9.77446937561035,252.009994506836,-0.0684775412082672,,-0.00928083527833223,10.6641836166382,0.00477154599502683,9.66418361663818,0.0,4.33209180831909
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,2.0,5.65685415267944,381.779815673828,26.0200004577637,2.51999998092651,4.88675117492676,1.79999995231628,0.0,58.0,0.0168173983693123,5.0,,8.35998821258545,233.009994506836,-0.00572856608778238,,-0.0038037549238652,8.16618537902832,-0.000120649856398813,7.33237028121948,0.0,2.16618514060974
-InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,3.0,6.83080291748047,513.280578613281,66.7600021362305,4.296875,6.44297456741333,2.49307489395142,1.0,122.0,0.398556590080261,5.0,,15.0978765487671,268.040008544922,-0.212508544325829,,0.112766079604626,13.6604595184326,-0.184617355465889,19.3209190368652,0.0,16.3159580230713
-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%29,2.0,6.29469060897827,821.576171875,41.8199996948242,5.36507940292358,9.61207675933838,4.16528940200806,0.0,205.0,0.280054688453674,5.0,,16.9089260101318,814.030029296875,-0.258700877428055,,0.197142720222473,16.3286457061768,-0.0864437744021416,20.8266448974609,0.0,16.3286457061768
-InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,2.0,6.4474196434021,485.870361328125,43.0900001525879,3.40828394889832,5.79499959945679,2.28571438789368,0.0,80.0,0.138882786035538,6.0,,11.1344566345215,271.019989013672,-0.0349896587431431,,-0.027365155518055,10.4982776641846,0.00495337741449475,11.9965543746948,0.0,7.99655437469482
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,2.0,7.73231601715088,554.621887207031,52.3199996948242,4.88888883590698,6.91035461425781,3.11418676376343,1.0,140.0,0.287610024213791,5.0,,13.9089260101318,397.029998779297,-0.189837872982025,,0.0801753774285316,13.1624612808228,-0.0148130692541599,15.9928302764893,0.0,11.8266448974609
-InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,3.0,7.48569059371948,562.629028320312,51.2099990844727,4.296875,6.61525297164917,2.49307489395142,1.0,112.0,0.223125174641609,5.0,,22.3961486816406,124.050003051758,-0.0529836043715477,,0.0025620695669204,15.5569467544556,-0.0273873843252659,24.1801338195801,1.0,18.2086448669434
-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-1,1.0,4.74510288238525,357.433959960938,40.1300010681152,4.76033067703247,4.29499959945679,3.11111116409302,1.0,820130816.0,0.264795362949371,0.0,,14.2127227783203,106.029998779297,-0.138900905847549,,0.0180205646902323,9.66418361663818,-0.010925030335784,10.3283681869507,0.0,6.32836771011353
-InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,1.0,167.088851928711,26.0200004577637,2.25,3.86180734634399,4.0,0.0,19.0,0.0270461514592171,0.0,0.0,5.35998821258545,205.009994506836,-0.00855119153857231,0.0,-0.00479202764108777,4.16618537902832,-0.000179856477188878,2.16618514060974,0.0,0.0
-InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,2.0,5.67623996734619,438.410339355469,51.2099990844727,4.13265323638916,5.55870962142944,2.21453285217285,1.0,89.0,0.198114588856697,5.0,,13.6833953857422,146.039993286133,-0.0441579595208168,,0.00398724107071757,12.6052093505859,-0.0457524955272675,16.4911079406738,1.0,14.3763866424561
-InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,3.0,5.85380077362061,558.776123046875,0.0,2.72222232818604,6.49983787536621,1.70414197444916,0.0,67.0,0.0567921362817287,5.0,,24.4255065917969,153.020004272461,-0.0130182961001992,0.0,-0.0301889162510633,12.9034748077393,0.0164602305740118,25.519702911377,0.0,9.85521221160889
-InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,4.0,5.08567523956299,839.675109863281,17.0699996948242,3.80622839927673,8.46462917327881,2.04081630706787,0.0,106.0,0.213363349437714,6.0,,35.9127311706543,157.039993286133,-0.0360704883933067,0.0,-0.0591859854757786,18.1873035430908,-0.0200085733085871,47.7518539428711,0.0,33.0676116943359
-InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,2.07099652290344,470.746429443359,17.0699996948242,8.10000038146973,7.85799598693848,10.0,0.0,139.0,0.121041655540466,1.0,0.0,11.7744693756104,790.010009765625,-0.0234891343861818,0.0,-0.0351925380527973,10.3320922851562,-0.00172985868994147,8.33209228515625,0.0,7.33209180831909
-InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,2.0,5.55315780639648,451.836090087891,64.3099975585938,3.40828394889832,5.20382833480835,1.99111115932465,1.0,76.0,0.157259330153465,5.0,,11.9089260101318,199.029998779297,-0.0620666518807411,,0.0165683850646019,10.8303689956665,-0.0794019550085068,13.9928302764893,0.0,10.6565818786621
-InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,71.0493621826172,20.2299995422363,3.0,2.23167061805725,4.0,0.0,14.0,0.110649704933167,0.0,0.0,4.77446889877319,37.0099983215332,-0.0633222535252571,0.0,0.00563787436112761,3.33209204673767,0.00235952413640916,1.33209192752838,0.0,0.0
-InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,2.0,6.5518536567688,528.716003417969,46.5299987792969,4.88888883590698,6.78021812438965,2.77777767181396,1.0,127.0,0.332711815834045,5.0,,14.3234071731567,352.029998779297,-0.188510850071907,,0.0865993350744247,13.3283681869507,-0.145152628421783,17.6567363739014,0.0,15.5414896011353
-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%2Fs1,0.0,9.32338905334473,1800.93994140625,20.2299995422363,5.8938775062561,14.5432252883911,3.34710741043091,2.0,311.0,0.0759923309087753,1.0,0.0,21.7744693756104,2716.01000976562,-0.0219053737819195,0.0,-0.0146848103031516,22.3320922851562,0.00042645403300412,38.6641845703125,1.0,33.3320922851562
-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-1,1.0,3.04182171821594,615.638793945312,0.0,4.13265323638916,9.43906593322754,3.26530623435974,0.0,-1474836480.0,0.114621914923191,0.0,,121.998649597168,466.019989013672,-0.0831901207566261,,0.0192621946334839,10.664740562439,0.00600936589762568,11.3323707580566,0.0,7.16618537902832
-InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,0.0,435.182708740234,41.2900009155273,3.92000007629395,5.76720476150513,2.38016533851624,0.0,81.0,0.19924034178257,0.0,0.0,10.079963684082,504.029998779297,-0.104994580149651,1.0,-0.105872131884098,9.99711132049561,0.154904410243034,8.7199764251709,0.0,5.4985556602478
-InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,849.533142089844,0.0,4.0,8.80336093902588,3.11111116409302,2.0,70.0,0.195325762033463,2.0,6.0,56.2765197753906,9.0600004196167,-0.0433839522302151,0.0,-0.0667404532432556,20.7104244232178,-0.00285590719431639,62.2741928100586,0.0,46.6579627990723
-InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,1.0,5.66530609130859,617.083984375,26.2999992370605,5.671875,7.61746168136597,4.15224933624268,2.0,163.0,0.273807913064957,5.0,,14.5489377975464,469.019989013672,-0.19857931137085,,0.113355398178101,13.9962759017944,-0.0566760562360287,16.3246440887451,0.0,9.99627590179443
-InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,101.964263916016,20.2299995422363,3.0,2.99532055854797,4.0,0.0,14.0,0.144259199500084,0.0,1.0,12.4872226715088,52.0200004577637,-0.0369667001068592,0.0,-0.0696160346269608,5.28382921218872,0.034453134983778,3.93198561668396,0.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,233.878387451172,0.0,2.22222232818604,3.46410155296326,1.33333337306976,0.0,36.0,0.0,6.0,,6.0,114.0,0.0,,0.0,6.0,0.0,3.0,0.0,0.0
-InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,5.11154460906982,895.823791503906,20.2299995422363,2.93877553939819,9.4937973022461,1.75,0.0,76.0,0.114106245338917,6.0,,140.548736572266,79.0400009155273,-0.0149421878159046,,-0.0450074598193169,27.2901191711426,-0.0095881773158908,63.3041877746582,0.0,154.064392089844
-InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,2.0,11.7705345153809,802.380126953125,17.0699996948242,5.18559551239014,7.68175077438354,2.75,0.0,183.0,0.12397638708353,11.0,,14.7744693756104,443.010009765625,-0.0403015948832035,0.0,-0.018432579934597,15.3320922851562,-0.00318840402178466,19.3283672332764,0.0,15.3283681869507
-InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,2.30526971817017,364.535552978516,26.2999992370605,7.11111116409302,6.8520302772522,7.0,1.0,107.0,0.268475741147995,0.0,0.0,11.5489377975464,535.02001953125,-0.166817396879196,0.0,0.0585951693356037,9.99627590179443,-0.0217748712748289,8.99627590179443,0.0,7.99627590179443
-InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,675.666687011719,25.2999992370605,2.31952667236328,8.22474479675293,8.0,0.0,52.0,0.0244091507047415,0.0,0.0,15.1277532577515,604.010009765625,-0.00873476453125477,0.0,-0.00707833096385002,11.3395700454712,0.00255358102731407,6.0,0.0,9.0
-InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,3.0,8.09800910949707,723.374877929688,78.620002746582,5.91499996185303,8.4423942565918,3.22560000419617,2.0,195.0,0.57926207780838,4.0,,18.4578647613525,466.049987792969,-0.393903344869614,,0.214499562978745,17.1587371826172,-0.129430592060089,25.8194751739502,0.0,22.0960388183594
-InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,1.80720400810242,263.454132080078,37.2999992370605,5.14285707473755,5.18388891220093,7.19999980926514,1.0,65.0,0.191857397556305,0.0,0.0,9.54893779754639,305.019989013672,-0.0930832847952843,0.0,0.00166334968525916,7.66418409347534,-0.00427390495315194,5.66418409347534,0.0,4.66418409347534
-InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,0.0,283.377380371094,20.2299995422363,2.34375,5.36142730712891,2.66666674613953,0.0,34.0,0.070335641503334,0.0,0.0,7.77446889877319,358.010009765625,-0.0165177080780268,0.0,-0.0177779365330935,6.33209180831909,-0.000879490573424846,6.66418409347534,0.0,1.0
-InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,244.452728271484,20.2299995422363,6.0,4.98274755477905,6.0,0.0,54.0,0.0834003686904907,0.0,0.0,7.77446889877319,358.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,6.33209180831909,-0.000603174732532352,4.33209180831909,0.0,3.33209204673767
-InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.5,142.036056518555,26.2999992370605,3.20000004768372,4.02360343933105,5.33333349227905,1.0,31.0,0.27106586098671,0.0,0.0,7.54893827438354,139.020004272461,-0.165058046579361,0.0,0.0493601150810719,5.99627590179443,-0.0141551475971937,3.33209204673767,0.0,2.33209204673767
-InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,0.0,198.163223266602,17.0699996948242,2.22222232818604,4.48559856414795,3.0,0.0,24.0,0.120105996727943,1.0,0.0,6.77446889877319,195.009994506836,-0.0240783374756575,0.0,-0.0323649272322655,5.33209180831909,-0.00360973225906491,4.66418409347534,0.0,0.0
-InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,1.0,6.88320255279541,862.743591308594,99.1100006103516,6.80529308319092,9.9805326461792,6.47933864593506,0.0,-359738400.0,0.426204115152359,0.0,0.0,26.9456043243408,817.070007324219,-0.297101676464081,1.0,0.0765573084354401,28.0565242767334,-0.0230585914105177,14.664740562439,0.0,11.6923589706421
-InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,2.0,7.06555128097534,524.327514648438,60.439998626709,5.02422142028809,6.88960790634155,3.0,1.0,153.0,0.337454110383987,5.0,,16.4578647613525,244.050003051758,-0.197711333632469,,0.0887116268277168,15.2693929672241,-0.031949657946825,20.3211975097656,0.0,14.8229207992554
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,3.49413561820984,391.716217041016,20.2299995422363,6.125,6.56009769439697,4.5,0.0,74.0,0.0831926763057709,0.0,0.0,9.77446937561035,604.010009765625,-0.0340108722448349,0.0,-0.00637883879244328,8.33209228515625,-0.00116552773397416,8.66418361663818,0.0,6.66418409347534
-InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,2.17015647888184,587.341979980469,17.0699996948242,10.0833330154419,9.27220916748047,12.0,0.0,203.0,0.121041655540466,1.0,0.0,13.7744693756104,1140.01000976562,-0.0234891343861818,0.0,-0.0351925380527973,12.3320922851562,-0.00172985868994147,10.3320922851562,0.0,9.33209228515625
-InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,2.0,6.01988220214844,709.911804199219,20.2299995422363,3.80622839927673,7.96372127532959,2.49307489395142,0.0,124.0,0.0558780655264854,5.0,,12.7744693756104,652.010009765625,-0.0179907437413931,,-0.0117741152644157,12.3320922851562,-0.00129565340466797,16.6641845703125,0.0,10.3320922851562
-InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,2.0,7.41257619857788,579.768676757812,0.0,4.0,6.43485832214355,2.28571438789368,1.0,90.0,0.0492447651922703,5.0,,17.7127532958984,271.010009765625,-0.0244551934301853,,-0.000940461060963571,11.9517374038696,0.000692020868882537,14.9034748077393,1.0,10.9034748077393
-InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,6.60385465621948,1178.51342773438,44.0200004577637,3.59999990463257,9.6200532913208,1.9753086566925,0.0,99.0,0.161750257015228,5.0,,233.41178894043,86.0400009155273,-0.0373349040746689,,-0.0306542292237282,30.6301174163818,0.0178541671484709,80.4097900390625,0.0,158.566802978516
-InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,3.0,5.85380077362061,425.601318359375,26.0200004577637,3.3950617313385,5.82125902175903,2.49307489395142,0.0,98.0,0.348640501499176,5.0,,18.3681640625,157.050003051758,-0.179146513342857,,0.0890256240963936,14.4933252334595,-0.13411046564579,21.5684356689453,0.0,21.9109992980957
-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%2C1-2H3,4.0,7.58543252944946,1141.31848144531,88.5100021362305,6.25,14.8610677719116,3.48444437980652,0.0,189.0,0.182835400104523,5.0,,21.592321395874,569.070007324219,0.00676719145849347,,-0.0217955131083727,19.8783264160156,-0.0448708906769753,31.8712196350098,0.0,31.2266788482666
-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,1.0,7.00166988372803,669.868774414062,24.3899993896484,5.671875,8.18002986907959,3.32409977912903,1.0,230196192.0,0.149913445115089,0.0,,21.4327297210693,520.030029296875,-0.0812104940414429,0.0,-0.00811877008527517,13.664740562439,0.0126525918021798,11.3323707580566,0.0,9.66474056243896
-InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,99.7112579345703,52.0400009155273,3.0,2.56891417503357,4.0,0.0,14.0,0.0673389583826065,0.0,0.0,4.71997594833374,109.019996643066,-0.0168347395956516,0.0,-0.0336694791913033,3.33237051963806,0.0168347395956516,1.35998809337616,0.0,0.0
-InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,8.0,11.9187173843384,1764.46069335938,40.4599990844727,6.24567461013794,14.2394018173218,3.34710741043091,0.0,330.0,0.24576410651207,10.0,4.0,53.3999519348145,736.059997558594,-0.0381821095943451,0.0,-0.145644918084145,30.471134185791,0.0521703064441681,66.6702117919922,0.0,61.7035903930664
-InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,2.38110160827637,467.877197265625,28.2399997711182,1.63265311717987,5.88737630844116,0.979591846466064,0.0,29.0,0.0575945116579533,0.0,0.0,55.3858451843262,139.020004272461,-0.0193895921111107,0.0,-0.0199024472385645,14.9922456741333,0.0104947844520211,24.413890838623,0.0,0.0
-InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.0,6.4474196434021,551.184143066406,23.7900009155273,3.40828394889832,6.31315803527832,1.75,0.0,74.0,0.125796630978584,4.0,,18.0727424621582,166.020004272461,-0.0284726526588202,,-0.0203841160982847,12.1179227828979,-0.0315805450081825,19.1875820159912,0.0,14.8443031311035
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,1.0,250.480194091797,0.0,2.25,4.47903060913086,4.0,2.0,19.0,0.0976628810167313,0.0,3.0,28.1382598876953,5.03000020980835,-0.0319355763494968,0.0,-0.0436616763472557,9.85521221160889,0.0267658121883869,17.4255065917969,1.0,0.0
-InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,3.0,6.4474196434021,802.583129882812,45.060001373291,5.91499996185303,9.4819402694702,3.81096410751343,0.0,201.0,0.361402928829193,5.0,,17.268913269043,751.039978027344,-0.313795208930969,,0.216979131102562,16.8272018432617,-0.09962410479784,22.3252010345459,0.0,18.8269233703613
-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%2C1-2H3,4.0,3.48040437698364,1099.60949707031,82.4800033569336,6.96320009231567,13.6315879821777,4.56599283218384,2.0,247.0,0.571382164955139,3.0,3.0,55.5998229980469,535.090026855469,-0.443670034408569,0.0,0.329808801412582,38.3745613098145,-0.25175353884697,63.9124336242676,0.0,60.8240852355957
-InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,2.0,8.42163562774658,552.240356445312,43.0900001525879,4.13265323638916,6.50210618972778,2.5,0.0,113.0,0.137390077114105,6.0,,12.1344566345215,374.019989013672,-0.0364430397748947,,-0.0264582820236683,11.4982776641846,0.00258159916847944,14.3286466598511,0.0,8.8303689956665
-InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,145.791488647461,20.2299995422363,2.25,3.73167061805725,4.0,0.0,19.0,0.0831938609480858,0.0,0.0,5.77446889877319,176.009994506836,-0.0340047217905521,0.0,-0.00635155150666833,4.33209180831909,-0.00124065729323775,2.66418385505676,0.0,0.0
-InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,698.294372558594,50.5999984741211,9.0,8.69213008880615,9.14285755157471,0.0,122.0,0.0553007423877716,0.0,0.0,22.2555065155029,639.02001953125,-0.0291747413575649,0.0,-0.0144477123394608,15.6791410446167,0.0287320986390114,16.4673233032227,0.0,9.33957004547119
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,211.321029663086,12.8900003433228,2.22222232818604,3.33396482467651,1.33333337306976,2.0,36.0,0.0791397169232368,3.0,0.0,6.35998821258545,91.0100021362305,-0.0437007546424866,0.0,0.000813454913441092,6.33237028121948,0.00331744039431214,3.16618514060974,0.0,0.0
-InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,210.80305480957,26.0200004577637,5.0,4.40577745437622,5.33333349227905,0.0,38.0,0.0296331718564034,0.0,0.0,6.35998821258545,294.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,5.16618537902832,-0.000196016000700183,3.16618514060974,0.0,2.16618514060974
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.0,310.086273193359,0.0,3.20000004768372,5.39324426651001,3.0,0.0,29.0,0.149364098906517,0.0,3.0,29.1382598876953,70.0299987792969,-0.0248940158635378,0.0,-0.0746820494532585,10.8552122116089,-3.46944695195361e-18,23.3289813995361,0.0,8.71275329589844
-InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,2.0,7.00378656387329,485.912841796875,20.2299995422363,4.0,6.17082834243774,2.65088748931885,0.0,102.0,0.0561559088528156,5.0,,10.7744693756104,394.010009765625,-0.0182655863463879,,-0.011628333479166,10.3320922851562,-0.000778950634412467,10.6641836166382,0.0,6.33209180831909
-InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.0,5.08567523956299,827.103698730469,80.6699981689453,5.36507940292358,9.14608192443848,2.57142853736877,1.0,147.0,0.44661208987236,5.0,,62.4904251098633,231.070007324219,-0.121785074472427,,-0.0694768130779266,23.2541599273682,0.0156904235482216,49.3147354125977,1.0,50.1406707763672
-InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,6.60385465621948,628.995300292969,44.0200004577637,3.59999990463257,6.81691455841064,1.9753086566925,0.0,99.0,0.219699308276176,5.0,,27.559965133667,86.0400009155273,-0.0362809859216213,,-0.0604977905750275,15.4017524719238,0.0258598495274782,29.6674747467041,0.0,25.1841659545898
-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%29,3.0,7.57937431335449,780.319885253906,32.5900001525879,5.02422142028809,8.60137176513672,3.32409977912903,1.0,155.0,0.186987280845642,6.0,,29.559965133667,328.040008544922,-0.0831747055053711,0.0,-0.00109663745388389,17.5679378509521,-0.022501839324832,32.6824417114258,0.0,18.1761169433594
-InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,301.117340087891,20.2299995422363,7.0,5.68985414505005,7.19999980926514,0.0,74.0,0.0834003686904907,0.0,0.0,8.77446937561035,473.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,7.33209180831909,-0.000603174732532352,5.33209180831909,0.0,4.33209180831909
-InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,2.0,10.5838384628296,786.099060058594,34.1399993896484,3.63000011444092,7.20324802398682,1.64609050750732,0.0,126.0,0.247973918914795,7.0,,14.5489377975464,328.019989013672,-0.0791632160544395,0.0,-0.00159189652185887,14.6641836166382,-0.00467070564627647,23.3246440887451,1.0,17.3246440887451
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.0,5.11154460906982,457.002960205078,0.0,2.51999998092651,5.57718801498413,1.79999995231628,0.0,54.0,0.0518310517072678,6.0,,23.4255065917969,88.0199966430664,-0.0133705800399184,,-0.00369076454080641,11.9034748077393,-0.0207556448876858,14.8069496154785,0.0,14.6162281036377
-InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,556.088806152344,26.0200004577637,11.0,8.64841842651367,11.1111106872559,0.0,182.0,0.0296331718564034,0.0,0.0,12.3599882125854,1164.01000976562,-0.0120891109108925,0.0,-0.00252518872730434,11.1661853790283,-0.000196016044355929,9.16618537902832,0.0,8.16618537902832
-InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.0,6.4474196434021,470.634307861328,17.0699996948242,3.40828394889832,5.72950744628906,1.75,1.0,74.0,0.23455548286438,5.0,,19.9892673492432,106.029998779297,-0.0614552386105061,,0.0141267096623778,12.8656148910522,-0.169323801994324,21.2647514343262,1.0,18.9057903289795
-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-1,0.0,4.22385740280151,959.0341796875,85.0800018310547,6.80529308319092,9.44855976104736,3.0625,2.0,1935228928.0,0.482461780309677,0.0,0.0,22.7071685791016,817.059997558594,-0.325257003307343,0.0,0.316541910171509,17.6610164642334,-0.429565012454987,33.3180313110352,0.0,33.7520942687988
-InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,2.0,8.07939052581787,675.89208984375,9.22999954223633,5.02422142028809,7.18175077438354,3.0,0.0,174.0,0.116519190371037,12.0,,13.7744693756104,420.010009765625,-0.0512294694781303,0.0,-0.018239164724946,14.6641836166382,0.00758837070316076,15.3283681869507,0.0,10.6641836166382
-InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.0,6.27247476577759,687.497192382812,35.25,7.3125,8.83053398132324,5.48096895217896,0.0,233.0,0.157955780625343,6.0,,15.1344566345215,907.02001953125,-0.0744699761271477,,-0.00885760132223368,14.8303689956665,0.00143634167034179,15.3286466598511,0.0,10.8303689956665
-InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,5.0,3.04182171821594,811.440490722656,20.2299995422363,3.1640625,8.06013774871826,1.60000002384186,0.0,89.0,0.187801614403725,6.0,,42.6254844665527,59.0499992370605,-0.0110658500343561,0.0,-0.0858092233538628,19.1390419006348,-0.0311210956424475,54.5675621032715,0.0,43.2092895507812
-InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,3.0,339.465759277344,52.5999984741211,6.69421482086182,6.75431346893311,6.40000009536743,2.0,118.0,0.566212594509125,0.0,0.0,14.0978765487671,374.040008544922,-0.290453940629959,0.0,0.0839902088046074,11.9925518035889,-0.320293962955475,11.9925518035889,0.0,13.7620601654053
-InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,4.0,4.52174520492554,521.010314941406,56.9099998474121,3.59999990463257,6.41899108886719,1.9753086566925,1.0,91.0,0.240013897418976,2.0,0.0,12.4944448471069,251.029998779297,-0.0934025794267654,0.0,-0.00152873003389686,11.8306474685669,-0.0877346470952034,16.6610164642334,0.0,13.4082860946655
-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%29,0.0,4.6288104057312,929.873413085938,82.25,5.55765581130981,9.89577293395996,3.02972650527954,2.0,186.0,0.408514052629471,0.0,0.0,19.0433826446533,916.049987792969,-0.299252420663834,0.0,0.287437975406647,17.6610164642334,-0.339144915342331,30.3180313110352,0.0,27.7555408477783
-InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,0.0,486.927520751953,20.3099994659424,8.10000038146973,7.675452709198,6.40000009536743,0.0,116.0,0.214923158288002,0.0,0.0,12.1344566345215,731.02001953125,-0.170691668987274,1.0,0.102688163518906,10.8306474685669,-0.0304331202059984,10.9965543746948,1.0,9.99655437469482
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,177.885971069336,0.0,1.33333337306976,3.97903060913086,,0.0,9.0,0.146240457892418,0.0,3.0,27.1382598876953,4.03000020980835,-0.109680347144604,0.0,0.0365601144731045,8.85521221160889,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,3.0,8.5840425491333,769.15966796875,40.5400009155273,5.77777767181396,8.52628993988037,2.99432897567749,1.0,164.0,0.274909675121307,5.0,,15.9089260101318,659.030029296875,-0.105018384754658,,-0.00693767517805099,15.1627397537231,-0.100969031453133,21.9928302764893,1.0,18.4903964996338
-InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,2.0,5.67623996734619,417.618835449219,23.7900009155273,3.23966932296753,5.25661468505859,1.70414197444916,0.0,67.0,0.0959816724061966,4.0,,9.35998821258545,184.009994506836,-0.0282039176672697,,-0.0172173585742712,9.16618537902832,0.00482364930212498,10.3323707580566,0.0,5.4985556602478
-InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,641.813232421875,50.5999984741211,3.9375,7.27469635009766,7.19999980926514,0.0,56.0,0.0211567878723145,0.0,0.0,20.2555065155029,385.019989013672,0.0001715820399113,0.0,-0.0134859783574939,16.4673233032227,-0.000799812085460871,11.6791410446167,0.0,4.0
-InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,1.0,4.74510288238525,404.672241210938,44.0800018310547,3.23966932296753,4.83396482467651,2.0,1.0,69.0,0.0980260223150253,5.0,,10.1344566345215,184.020004272461,-0.0554384179413319,,0.00853497348725796,9.49827766418457,-0.00204255152493715,9.99655437469482,0.0,5.99655437469482
-InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,2.0,7.27411651611328,744.509521484375,115.069999694824,8.16326522827148,10.0411748886108,10.8512115478516,1.0,1935228928.0,0.50348836183548,0.0,,27.36008644104,689.070007324219,-0.267260909080505,,0.0627587363123894,26.501443862915,-0.0235917773097754,15.9928302764893,0.0,12.9928302764893
-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%2C1-2H3,2.0,11.9879331588745,982.750549316406,52.5999984741211,10.6875,12.1850347518921,7.02551031112671,2.0,400.0,0.543883979320526,4.0,,23.0978755950928,1384.0400390625,-0.370086222887039,0.0,0.168585374951363,21.9925518035889,-0.0214339457452297,28.9851036071777,0.0,26.9851036071777
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.0,240.728927612305,25.7800006866455,1.63265311717987,3.99156379699707,0.979591846466064,0.0,29.0,0.126900359988213,0.0,0.0,6.71997594833374,226.020004272461,-0.0846203714609146,0.0,0.0128357857465744,6.66474103927612,0.00833440199494362,2.0,0.0,0.0
-InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,1.0,3.04182171821594,350.714263916016,12.8900003433228,3.11111116409302,4.96372127532959,1.79999995231628,1.0,60.0,0.0777793452143669,4.0,0.0,8.35998821258545,233.009994506836,-0.0330088958144188,0.0,-0.0127048436552286,8.33237075805664,0.00502702174708247,7.33237028121948,0.0,3.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,374.542022705078,0.0,2.22222232818604,5.53557348251343,3.0,2.0,24.0,0.134521722793579,0.0,4.0,36.8510131835938,5.03999996185303,-0.0448405742645264,0.0,-0.0672608613967896,12.8069496154785,0.0448405742645264,34.8510131835938,0.0,0.0
-InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,1.0,4.79707670211792,567.954345703125,0.0,5.625,7.21517848968506,3.78698229789734,0.0,135.0,0.00121112167835236,5.0,,11.0,619.0,-0.000284783745883033,,-0.000266181479673833,11.0,-4.99246998515446e-05,10.0,0.0,7.0
-InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,2.0,4.29827976226807,353.765655517578,20.2299995422363,2.51999998092651,4.75661468505859,1.48760330677032,0.0,54.0,0.054429791867733,5.0,,8.77446937561035,200.009994506836,-0.0200992170721292,,-0.00167577096726745,8.33209228515625,-0.00554914213716984,8.99627590179443,0.0,2.33209204673767
-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%2C14H2,4.0,12.2879676818848,899.480651855469,72.5500030517578,6.25,8.95986270904541,3.72889423370361,1.0,272.0,0.325040847063065,11.0,,19.6833953857422,569.039978027344,-0.166677996516228,,0.0722829103469849,19.4945526123047,-0.142746403813362,26.6532897949219,0.0,23.9253253936768
-InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,673.006164550781,50.5999984741211,9.0,8.69213008880615,9.14285755157471,0.0,122.0,0.0532336235046387,0.0,0.0,22.2555065155029,639.02001953125,-0.0292586721479893,0.0,0.00104014680255204,15.6791410446167,0.00268669822253287,10.3395700454712,0.0,9.33957004547119
-InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,1.3731781244278,299.128326416016,46.5299987792969,4.83950614929199,5.38503074645996,4.5,2.0,74.0,0.372097313404083,0.0,0.0,11.3234071731567,252.029998779297,-0.21013705432415,0.0,0.0149889225140214,9.32836818695068,0.0649631768465042,10.434928894043,0.0,5.66418409347534
-InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,4.0,6.99654006958008,792.606689453125,37.2999992370605,3.59999990463257,8.51543426513672,1.9753086566925,1.0,91.0,0.233535155653954,5.0,,99.0651168823242,115.040000915527,-0.0624898485839367,,-0.00782478600740433,22.9695358276367,-0.0594596602022648,47.1331367492676,1.0,77.639533996582
-InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,5.65685415267944,476.743927001953,26.0200004577637,2.51999998092651,5.85071229934692,1.79999995231628,0.0,58.0,0.0304300915449858,6.0,,51.6180801391602,140.020004272461,-0.00926522258669138,,-0.00133987504523247,13.8188610076904,-0.000647097884211689,18.6377220153809,0.0,7.81886053085327
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,362.415679931641,0.0,2.22222232818604,5.69027423858643,3.0,0.0,24.0,0.20918470621109,0.0,4.0,36.8510131835938,19.0400009155273,-0.0697282329201698,0.0,-0.104592353105545,12.8069496154785,0.0697282329201698,34.8510131835938,0.0,0.0
-InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,2.0,5.65685415267944,538.196472167969,3.24000000953674,3.40828394889832,6.75661468505859,2.28571438789368,0.0,88.0,0.0829566419124603,5.0,,10.3599882125854,439.010009765625,-0.0558863766491413,,0.00952425319701433,10.498556137085,0.00554840033873916,11.3323707580566,0.0,6.16618537902832
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,450.91650390625,79.4800033569336,5.76000022888184,6.97463417053223,5.53086423873901,1.0,96.0,0.279083609580994,0.0,0.0,18.3966674804688,271.049987792969,-0.215917870402336,0.0,0.0902719870209694,14.0557765960693,0.0347242802381516,13.6323146820068,0.0,8.66633987426758
-InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,2.0,6.26120090484619,443.977172851562,17.0699996948242,3.80622839927673,5.92889308929443,2.77777767181396,1.0,112.0,0.399866342544556,4.0,,17.2806015014648,157.039993286133,-0.233165442943573,,0.0451923012733459,14.077446937561,0.0262911561876535,19.1548938751221,1.0,15.1548948287964
-InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,2.0,4.29827976226807,384.353973388672,20.2299995422363,2.51999998092651,4.89050817489624,1.48760330677032,0.0,54.0,0.0881220549345016,6.0,,16.4872226715088,113.019996643066,-0.0187772326171398,,-0.0415751188993454,10.2838296890259,0.0168833639472723,15.49964427948,0.0,4.28382921218872
-InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,0.0,458.653198242188,0.0,9.0,6.81155490875244,9.14285755157471,2.0,122.0,0.0027289274148643,2.0,0.0,10.0,639.0,-0.000875590892974287,0.0,-0.000432746193837374,9.0,-1.97048047994031e-05,7.0,2.0,6.0
-InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,5.14491653442383,502.193420410156,26.2999992370605,4.79289960861206,6.71383762359619,3.26530623435974,2.0,118.0,0.267305880784988,1.0,0.0,12.5489377975464,515.02001953125,-0.174462333321571,0.0,0.0612367428839207,11.9962759017944,-0.0104256104677916,12.6604595184326,1.0,8.99627590179443
-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%2C1-3H3,4.0,13.3479442596436,1156.4736328125,26.2999992370605,6.63520431518555,11.5126485824585,4.5,1.0,339.0,0.255403369665146,10.0,,20.5489387512207,1102.02001953125,-0.105805061757565,0.0,-0.0223246999084949,20.9962768554688,0.0119964824989438,27.9925518035889,1.0,22.6604595184326
-InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.04004192352295,246.400985717773,26.2999992370605,5.14285707473755,5.43781709671021,7.19999980926514,1.0,65.0,0.270854264497757,0.0,0.0,9.54893779754639,305.019989013672,-0.165358111262321,0.0,0.0505840703845024,7.99627590179443,-0.0157024636864662,5.66418409347534,0.0,4.66418409347534
-InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,3.0,5.85380077362061,423.152557373047,40.4599990844727,2.72222232818604,5.26037120819092,1.70414197444916,0.0,67.0,0.148981004953384,6.0,,18.2616920471191,124.029998779297,-0.0269017349928617,,-0.0489269830286503,11.6159210205078,-0.0059116818010807,16.006311416626,0.0,9.54790687561035
-InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,1.0,3.96540641784668,371.371765136719,26.0200004577637,3.11111116409302,4.67120838165283,1.79999995231628,0.0,60.0,0.0343494042754173,5.0,,8.35998821258545,233.009994506836,-0.0175299253314734,,-0.000353250652551651,8.16618537902832,0.000638590950984508,7.33237028121948,0.0,3.33237051963806
-InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,0.0,355.050231933594,20.2299995422363,3.11111116409302,6.17926454544067,2.8125,0.0,43.0,0.0750840380787849,0.0,0.0,8.77446937561035,473.010009765625,-0.0243248660117388,0.0,-0.011153245344758,7.33209180831909,-0.00209324085153639,9.32836818695068,0.0,4.0
-InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,1.0,159.586837768555,52.0400009155273,2.25,3.43915748596191,4.0,0.0,19.0,0.0633089244365692,0.0,0.0,5.71997594833374,176.020004272461,-0.0145403733476996,0.0,-0.031295120716095,4.33237028121948,0.01418103184551,2.52617335319519,0.0,0.0
-InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,4.30176639556885,871.670166015625,72.7099990844727,4.48148155212402,8.55698871612549,2.08333325386047,2.0,119.0,0.38701993227005,0.0,0.0,21.3966674804688,469.049987792969,-0.213902652263641,2.0,0.154560446739197,16.3310813903809,-0.3128522336483,30.3364334106445,0.0,30.0001106262207
-InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.0,7.30836629867554,580.630432128906,17.0699996948242,3.40828394889832,6.48543643951416,1.99111115932465,1.0,84.0,0.191833645105362,5.0,,26.1999759674072,106.029998779297,-0.0621572472155094,0.0,0.00090843508951366,14.2355670928955,-0.0639977529644966,22.4228706359863,1.0,22.2123985290527
-InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,4.19535875320435,446.057952880859,33.1199989318848,4.76033067703247,5.8251485824585,3.11111116409302,2.0,107.0,0.163015842437744,2.0,0.0,11.1344566345215,351.019989013672,-0.0769496932625771,0.0,0.00411953218281269,10.6644620895386,-0.00846162531524897,9.66446208953857,0.0,6.49827718734741
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,91.8749542236328,0.0,2.0,2.97489356994629,0.0,0.0,6.0,0.104592353105545,0.0,2.0,18.4255065917969,10.0200004577637,-0.0697282329201698,0.0,0.0174320582300425,5.90347480773926,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,556.8154296875,50.5999984741211,7.0,7.27791690826416,7.19999980926514,0.0,74.0,0.0553488358855247,0.0,0.0,20.2555065155029,385.019989013672,-0.0290999952703714,0.0,-0.0148008465766907,13.6791410446167,0.029118612408638,11.1277532577515,0.0,7.33957052230835
-InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,0.0,318.789672851562,23.4699993133545,5.14285707473755,5.72285413742065,3.67346930503845,0.0,54.0,0.183996796607971,0.0,0.0,9.13445663452148,428.019989013672,-0.0877182856202126,1.0,-0.0672216787934303,7.83064794540405,0.094958208501339,7.55346584320068,0.0,5.66418409347534
-InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.0,5.65685415267944,338.637329101562,34.1399993896484,3.40828394889832,4.95107555389404,2.28571438789368,0.0,88.0,0.12105143815279,6.0,,13.4109706878662,106.040000915527,-0.0167280063033104,,-0.0118653699755669,11.8549022674561,0.000860255968291312,13.8243083953857,0.0,8.07633781433105
-InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,0.0,284.8349609375,17.0699996948242,1.85185182094574,5.40824842453003,2.66666674613953,0.0,29.0,0.119342818856239,1.0,0.0,7.77446889877319,282.010009765625,-0.0247023515403271,0.0,-0.0298556350171566,6.33209180831909,-0.00511342333629727,6.99627590179443,0.0,0.0
-InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,4.0,5.08567523956299,763.774658203125,44.7599983215332,5.91499996185303,9.28769397735596,2.76543211936951,0.0,157.0,0.590838313102722,6.0,,18.0978755950928,631.039978027344,-0.282817363739014,,-0.110988728702068,17.3246440887451,0.165453568100929,28.5377655029297,0.0,28.2019500732422
-InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,2.20812511444092,645.704162597656,17.0699996948242,11.0769233703613,9.97931575775146,13.0909090042114,0.0,239.0,0.121041655540466,1.0,0.0,14.7744693756104,1339.01000976562,-0.0234891343861818,0.0,-0.0351925380527973,13.3320922851562,-0.00172985868994147,11.3320922851562,0.0,10.3320922851562
-InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,218.281509399414,0.0,5.0,4.8284273147583,5.33333349227905,0.0,38.0,0.0,0.0,0.0,6.0,331.0,0.0,0.0,0.0,5.0,0.0,3.0,0.0,2.0
-InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,3.0,5.3686580657959,845.779113769531,0.0,3.59999990463257,8.34497451782227,1.9753086566925,0.0,83.0,0.148241385817528,5.0,,41.8510131835938,115.040000915527,-0.061004500836134,,0.0393156111240387,18.8069496154785,-0.122636020183563,34.5173721313477,0.0,62.2741928100586
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,718.696838378906,99.7900009155273,7.3125,9.33009624481201,5.48096895217896,2.0,161.0,0.500825941562653,0.0,0.0,23.5311241149902,494.070007324219,-0.35731640458107,1.0,0.0755857601761818,18.8864231109619,0.117517948150635,27.8798160552979,0.0,22.164493560791
-InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,3.0,12.6136083602905,963.81689453125,17.0699996948242,5.36507940292358,9.43822479248047,2.98224854469299,2.0,217.0,0.220968261361122,8.0,,59.3925476074219,366.029998779297,-0.0819059908390045,,-0.0102900052443147,22.317138671875,-0.0587615855038166,32.9660911560059,0.0,22.3686027526855
-InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,3.96540641784668,759.186584472656,17.0699996948242,1.83673465251923,7.6069188117981,0.665972948074341,0.0,73.0,0.118140250444412,1.0,0.0,11.7744693756104,674.010009765625,-0.0253007356077433,0.0,-0.0258152820169926,12.3320922851562,-0.00740462262183428,20.3283672332764,0.0,3.99627590179443
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.0,3.04182171821594,300.981719970703,26.0200004577637,2.34375,3.96410155296326,1.5,0.0,45.0,0.0153829231858253,6.0,,7.35998821258545,154.009994506836,-0.00502963690087199,,-0.00247410940937698,7.16618537902832,-0.000180991701199673,5.33237028121948,0.0,1.16618525981903
\ No newline at end of file
+SMILES,khs.aasC,MDEC-22,khs.sssN,ATSp1,ECCEN,MDEC-12,MDEC-23,TopoPSA,VPC-4,ATSc1,VPC-5,ATSm1,ATSc2,ATSc3,ATSm2,C2SP2,ATSm3,khs.sCl,ATSc4,fragC,C1SP2,ATSm4,khs.dsCH,ATSm5,Kier2,VP-0,VP-1,Kier3
+InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,3.0,2.38110160827637,0.0,847.81689453125,119.0,3.06523776054382,6.5518536567688,26.0200004577637,1.39779186248779,0.015455124899745,1.62147402763367,13.3599882125854,-0.00742755923420191,0.00429212581366301,13.1661853790283,4.0,18.3323707580566,,-0.00341051910072565,868.010009765625,0.0,19.6647415161133,0.0,16.8309268951416,4.48148155212402,8.96410179138184,4.91944360733032,2.47933888435364
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,11.6786317825317,0.0,575.871765136719,90.0,0.0,8.59655952453613,0.0,0.38490018248558,0.0,0.5,10.0,0.0,0.0,11.0,8.0,14.0,0.0,0.0,271.0,0.0,12.0,0.0,6.0,2.93877553939819,5.61880207061768,3.40470051765442,1.38271605968475
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,4.0,8.69190216064453,0.0,1788.92126464844,301.0,0.0,12.3619976043701,20.2299995422363,3.2610764503479,0.276212781667709,4.27517080307007,59.3382377624512,-0.0928479954600334,-0.105688974261284,31.0907783508301,10.0,69.7966995239258,,0.0800458118319511,520.059997558594,0.0,64.6417007446289,0.0,60.6526908874512,6.01171875,13.7354831695557,7.45107460021973,3.27662110328674
+InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,9.33325862884521,0.0,458.41357421875,96.0,2.07099652290344,0.0,0.0,0.0,0.0292395427823067,0.0,52.2580909729004,-0.011964843608439,-0.0024591232649982,13.6526756286621,0.0,12.6526756286621,0.0,-0.000189749858691357,553.010009765625,0.0,11.6526756286621,0.0,10.6526756286621,8.0,7.91370868682861,5.09583711624146,8.0
+InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,3.0,2.62074136734009,,481.136322021484,108.0,0.0,7.48569059371948,71.4400024414062,0.446027129888535,0.254011958837509,0.499379187822342,15.4578638076782,-0.0572173036634922,0.0199058409780264,13.9373016357422,5.0,18.7672996520996,,-0.0163180157542229,157.050003051758,1.0,19.1552925109863,1.0,17.0405712127686,4.296875,5.92857313156128,3.07477331161499,2.49307489395142
+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%29,1.0,6.94562911987305,,1080.85302734375,210.0,1.63976919651031,7.5181999206543,82.25,1.46950852870941,0.415953427553177,2.1247763633728,20.0433826446533,-0.294875830411911,0.26962611079216,19.6610164642334,5.0,29.570405960083,,-0.326041221618652,628.049987792969,2.0,35.3180313110352,0.0,35.7520942687988,5.32544374465942,9.29096126556396,5.26710891723633,2.29072308540344
+InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,2.0,6.63197565078735,,500.467834472656,90.0,1.84057867527008,6.4474196434021,20.2299995422363,0.342599391937256,0.0568943209946156,0.38172909617424,10.7744693756104,-0.0203997883945704,-4.73992258775979e-05,10.3320922851562,6.0,12.6641836166382,,-0.0117712048813701,310.010009765625,1.0,11.9962759017944,1.0,7.66418409347534,4.0,5.74817848205566,3.22100710868835,2.28571438789368
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,3.0,3.68599390983582,,538.579895019531,126.0,1.34123075008392,7.9441785812378,46.5299987792969,0.375342160463333,0.343913793563843,0.423247992992401,14.3234071731567,-0.139459997415543,-0.0706979557871819,13.3283681869507,5.0,16.9925518035889,,0.0953141078352928,352.029998779297,1.0,17.7670211791992,1.0,12.9925518035889,4.88888883590698,6.78021812438965,3.68592405319214,2.77777767181396
+InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,6.08364343643188,0.0,296.036651611328,45.0,0.0,3.04182171821594,20.2299995422363,0.182574182748795,0.0754449218511581,0.193649172782898,7.77446889877319,-0.023737970739603,-0.0129378978163004,7.33209180831909,0.0,8.66418361663818,0.0,-0.00100534723605961,319.010009765625,0.0,5.66418409347534,0.0,1.33209192752838,2.34375,4.56009769439697,3.0746955871582,1.5
+InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,2.0,4.88359355926514,,442.905914306641,77.0,0.0,6.59753942489624,17.0699996948242,0.368612706661224,0.162755757570267,0.305094510316849,17.4872226715088,-0.0641821697354317,-0.011807625181973,11.2838296890259,5.0,15.2355670928955,,0.00860602036118507,124.019996643066,1.0,13.5676584243774,1.0,6.61592149734497,3.23966932296753,5.42889308929443,2.91269135475159,2.0
+InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.0,12.7378730773926,,1181.72241210938,212.0,0.0,7.16293048858643,50.5999984741211,0.782525181770325,0.00778403365984559,0.973070681095123,26.2555065155029,-7.53078056732193e-05,-0.0047908453270793,24.4673233032227,12.0,28.0187110900879,,-0.000177898575202562,443.019989013672,0.0,28.3582820892334,0.0,20.0187110900879,5.77777767181396,8.89349842071533,6.00496053695679,3.59183669090271
+InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,1.0,3.53277564048767,0.0,285.550262451172,45.0,1.51967132091522,2.55577230453491,12.8900003433228,0.17076064646244,0.0790878608822823,0.141621857881546,7.35998821258545,-0.045289009809494,0.00784213375300169,7.33237028121948,2.0,8.33237075805664,0.0,-0.00532555440440774,154.009994506836,2.0,5.33237028121948,0.0,1.0,2.34375,4.25661468505859,2.26041460037231,1.5
+InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,3.96540641784668,0.0,414.335418701172,-1179869184.0,1.3731781244278,2.14913988113403,0.0,1.11529469490051,0.130238905549049,0.811570227146149,127.711402893066,-0.101551689207554,0.0528423488140106,10.4502935409546,0.0,14.7263803482056,1.0,-0.0143275251612067,184.029998779297,0.0,14.0213975906372,0.0,3.95173740386963,3.92000007629395,8.10499858856201,3.55177116394043,2.38016533851624
+InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,8.36400413513184,,410.590240478516,107.0,0.0,3.79983568191528,29.4599990844727,0.126679942011833,0.245297655463219,0.157617628574371,11.5489377975464,-0.0937759652733803,-0.108415715396404,10.9962759017944,6.0,12.3283681869507,,0.0994012281298637,310.019989013672,0.0,10.4386529922485,0.0,6.66418409347534,4.76033067703247,5.65642690658569,3.2197105884552,3.11111116409302
+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%2C1-3H3,0.0,17.7129859924316,0.0,924.474060058594,593.0,5.92270755767822,0.0,82.2600021362305,0.290619105100632,1.10208320617676,0.3820461332798,37.0716972351074,-0.837706208229065,0.350542187690735,37.7298355102539,0.0,39.3721618652344,0.0,0.190811038017273,3446.080078125,0.0,38.0450286865234,0.0,39.2871360778809,19.7530860900879,17.1354961395264,10.3153896331787,18.1728401184082
+InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,3.0,2.7494592666626,,544.865600585938,122.0,2.05947661399841,7.30836629867554,35.5299987792969,0.462041944265366,0.443446218967438,0.520306885242462,14.3234071731567,-0.215441599488258,-0.00253133801743388,13.6604595184326,5.0,16.6604595184326,,-0.116136096417904,352.029998779297,1.0,18.3246440887451,1.0,14.8773059844971,4.88888883590698,7.03414583206177,3.48715615272522,2.49307489395142
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,708.911071777344,34.0,0.0,0.0,0.0,6.56038331985474,0.292480915784836,2.47959184646606,54.2765197753906,-0.109680347144604,-0.146240457892418,18.7104244232178,0.0,69.986946105957,6.0,0.109680347144604,7.05999994277954,0.0,78.4147796630859,0.0,0.0,1.75,7.80336046218872,3.65168023109436,2.22222232818604
+InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,0.0,254.938232421875,55.0,0.0,0.0,20.2299995422363,1.15130972862244,0.504469215869904,0.674115240573883,16.7826461791992,-0.111231498420238,-0.275249153375626,11.6592321395874,0.0,22.4910755157471,0.0,0.0797630771994591,199.050003051758,0.0,27.04514503479,0.0,10.5413064956665,2.55999994277954,5.53642177581787,2.57668209075928,1.99111115932465
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.0,0.5,0.0,1162.05151367188,154.0,3.97268962860107,5.11154460906982,20.2299995422363,2.54504346847534,0.0542099289596081,3.04190325737,16.7744693756104,-0.022729180753231,0.00218277052044868,16.3320922851562,3.0,26.6641845703125,,-0.00586500903591514,1360.01000976562,0.0,26.3283672332764,0.0,27.3246440887451,4.34911251068115,11.6019144058228,5.8783073425293,3.25
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.0,3.96540641784668,,310.432037353516,54.0,0.0,4.29827976226807,40.4599990844727,0.206806227564812,0.121545106172562,0.16243277490139,9.54893779754639,-0.0249763056635857,-0.0598856881260872,8.66418361663818,6.0,11.3283681869507,,0.0249763056635857,140.020004272461,0.0,10.1028366088867,0.0,2.66418385505676,2.51999998092651,4.20382833480835,2.27456378936768,1.48760330677032
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.0,2.38110160827637,0.0,686.434875488281,83.0,0.0,5.3686580657959,44.0800018310547,0.84531706571579,0.155389010906219,1.25614786148071,27.559965133667,-0.0541837848722935,0.0290083233267069,15.4017524719238,5.0,23.8586921691895,,-0.127295270562172,146.039993286133,1.0,27.7069778442383,0.0,35.3612976074219,3.59999990463257,6.94705104827881,3.60151720046997,1.9753086566925
+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%2C9H2,4.0,7.91660976409912,0.0,1623.82202148438,512.0,0.0,21.7918262481689,93.0599975585938,1.75835132598877,0.666153132915497,2.39826345443726,29.6468143463135,-0.294239223003387,0.161400079727173,30.6567363739014,10.0,46.5340423583984,0.0,-0.280518293380737,1336.06005859375,2.0,53.306022644043,0.0,48.4113464355469,7.55264711380005,13.16273021698,8.03370666503906,3.45303201675415
+InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,1.0,0.0,90.679801940918,14.0,0.0,0.0,23.7900009155273,0.0,0.172033786773682,0.0,12.0727415084839,-0.0367455296218395,-0.0858949795365334,5.11792278289795,0.0,4.11792278289795,1.0,0.0366236157715321,13.0200004577637,0.0,3.44227266311646,0.0,0.0,3.0,2.7882137298584,1.3789439201355,4.0
+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%29,2.0,2.38110160827637,0.0,478.036590576172,112.0,0.0,5.24148273468018,87.4899978637695,0.343054443597794,0.504102468490601,0.319667249917984,15.4578638076782,-0.232951000332832,-0.17574118077755,13.660737991333,5.0,19.5420475006104,0.0,0.276300132274628,157.050003051758,2.0,18.7084178924561,0.0,13.6567354202271,4.296875,5.89018821716309,3.04669237136841,2.77777767181396
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.0,12.4071960449219,,761.106994628906,151.0,0.0,11.3998241424561,20.2299995422363,0.491756230592728,0.0548681356012821,0.650328814983368,13.7744693756104,-0.0177934914827347,-0.00858548190444708,14.3320922851562,10.0,18.6641845703125,,-0.00100874260533601,420.010009765625,0.0,17.9962768554688,0.0,13.9962759017944,4.48148155212402,7.14336585998535,4.21164083480835,2.26843094825745
+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%2C1-5H3,0.0,3.32123494148254,1.0,808.315673828125,263.0,6.7946605682373,4.36449432373047,40.1599998474121,0.511507034301758,0.763079643249512,0.735803067684174,21.4578647613525,-0.528468549251556,0.049226138740778,20.1552925109863,0.0,23.5380439758301,0.0,0.381618171930313,1810.05004882812,0.0,23.5422325134277,0.0,27.649845123291,12.055401802063,12.4775476455688,6.82210254669189,9.60000038146973
+InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,2.0,4.88359355926514,,576.357177734375,113.0,2.58640933036804,8.04132747650146,17.0699996948242,0.787289381027222,0.13846130669117,0.635294377803802,11.7744693756104,-0.0564054474234581,-0.0115168718621135,11.3320922851562,4.0,14.3320922851562,,-0.00465531554073095,419.010009765625,1.0,13.6641836166382,1.0,8.66418361663818,4.13265323638916,6.87234973907471,3.78912019729614,2.5
+InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,0.333333343267441,0.0,337.836486816406,52.0,2.62074136734009,2.82842707633972,17.0699996948242,1.01458752155304,0.130903840065002,0.697546303272247,8.77446937561035,-0.0452871806919575,-0.0154798505827785,7.33209180831909,0.0,8.33209228515625,0.0,-0.00441589532420039,385.010009765625,1.0,8.66418361663818,1.0,4.66418409347534,3.9375,5.84740591049194,3.17242455482483,2.8125
+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%29,2.0,14.6996955871582,,984.041931152344,386.0,3.61924481391907,7.8262038230896,41.8199996948242,0.319223135709763,0.278708189725876,0.432943671941757,20.9089260101318,-0.146171599626541,-0.0354526564478874,20.3286457061768,6.0,24.3803901672363,,0.0979612991213799,1594.03002929688,1.0,23.214204788208,0.0,21.9928302764893,10.7479343414307,12.0618238449097,7.1980767250061,8.0
+InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,2.38110160827637,0.0,225.033569335938,24.0,1.65096366405487,0.0,0.0,0.0,0.0292395427823067,0.0,48.2580909729004,-0.0119648426771164,-0.00245911232195795,9.6526756286621,0.0,8.65267562866211,0.0,-0.000189699014299549,149.009994506836,0.0,7.65267562866211,0.0,6.65267562866211,4.0,5.08528137207031,3.09583687782288,4.0
+InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,6.10058832168579,0.0,421.639038085938,137.0,3.24871182441711,2.00414514541626,26.2999992370605,0.0680413842201233,0.272670775651932,0.0481125228106976,12.5489377975464,-0.184270486235619,0.0762014463543892,10.9962759017944,1.0,11.7707452774048,0.0,-0.0233154874294996,566.02001953125,2.0,10.3283681869507,1.0,7.66418409347534,8.10000038146973,7.13648748397827,4.10095357894897,7.90123462677002
+InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,3.30192732810974,0.0,786.697631835938,110.0,3.88832259178162,2.82842707633972,52.0400009155273,2.30213809013367,0.0502910949289799,2.44797587394714,12.7199764251709,-0.0120915835723281,-0.0113337887451053,12.3323707580566,0.0,19.9971122741699,0.0,0.00287771923467517,1024.02001953125,0.0,15.664740562439,0.0,9.49855613708496,3.04709148406982,8.56047821044922,4.88962888717651,2.77777767181396
+InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,4.0,8.69190216064453,0.0,700.469360351562,240.0,0.0,12.3619976043701,9.22999954223633,0.370654821395874,0.244632333517075,0.395798534154892,18.7785568237305,-0.0863670408725739,-0.0182252880185843,17.8277549743652,12.0,24.6555080413818,,-0.019428139552474,366.029998779297,0.0,21.6555080413818,0.0,13.8277540206909,5.36507940292358,7.7829794883728,4.42894697189331,3.5
+InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,3.96540641784668,0.0,178.732498168945,38.0,1.80720400810242,0.0,17.0699996948242,0.0,0.132066652178764,0.0,6.77446889877319,-0.0442661456763744,-0.0192883852869272,5.33209180831909,0.0,4.33209180831909,0.0,-0.00233783689327538,195.009994506836,1.0,3.33209204673767,1.0,2.33209204673767,5.0,4.1069188117981,2.35105729103088,5.33333349227905
+InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,3.0,2.44948983192444,,569.604309082031,141.0,1.33748066425323,6.39105892181396,69.3899993896484,0.454575330018997,0.22432616353035,0.509370684623718,16.0433826446533,-0.058200765401125,-0.0277833975851536,15.1034860610962,6.0,20.0996704101562,,-0.072716124355793,373.049987792969,0.0,20.0172805786133,0.0,17.6532287597656,5.02422142028809,7.18846654891968,3.8153703212738,3.0
+InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,7.47342491149902,0.0,636.993957519531,122.0,2.89807415008545,0.0,50.5999984741211,0.0,0.0553007423877716,0.0,22.2555065155029,-0.0339591838419437,0.00485041877254844,15.6791410446167,0.0,11.3395700454712,0.0,0.0015949261141941,639.02001953125,0.0,10.3395700454712,0.0,9.33957004547119,9.0,8.69213008880615,6.68154048919678,9.14285755157471
+InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,1.0,0.0,167.500930786133,14.0,1.41421353816986,0.0,0.0,0.0,0.0292397048324347,0.0,47.2580909729004,-0.0119639169424772,-0.00245509226806462,8.65267562866211,0.0,7.65267562866211,0.0,-0.00020084239076823,88.0100021362305,0.0,6.65267562866211,0.0,0.0,3.0,4.37817478179932,2.59583687782288,4.0
+InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,9.1254653930664,0.0,257.709838867188,36.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,0.0,6.0,0.0,0.0,294.0,0.0,3.0,0.0,0.0,2.22222232818604,4.24264049530029,3.0,1.33333337306976
+InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,1.0,0.0,77.4922561645508,14.0,1.41421353816986,0.0,23.7900009155273,0.0,0.0985156670212746,0.0,4.35998821258545,-0.0160895828157663,-0.0282708369195461,3.16618514060974,0.0,2.16618514060974,0.0,-0.00489741191267967,52.0099983215332,0.0,1.16618525981903,0.0,0.0,3.0,2.65432047843933,1.28426694869995,4.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,2.38110160827637,0.0,354.185516357422,54.0,0.0,2.94168281555176,33.1199989318848,0.342407494783401,0.174045920372009,0.256613433361053,16.8472099304199,-0.0772964432835579,-0.0458218418061733,10.6161994934082,3.0,15.3905649185181,1.0,0.0573931410908699,88.0299987792969,2.0,15.8872041702271,0.0,4.28382921218872,2.51999998092651,4.76037120819092,2.47770094871521,1.48760330677032
+InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,2.0,5.08756160736084,1.0,797.337768554688,153.0,4.86080026626587,8.1523790359497,20.3099994659424,0.783032476902008,0.196656435728073,0.987431168556213,15.1344566345215,-0.136885419487953,0.0705021992325783,14.8306474685669,4.0,19.3841133117676,,-0.0294865146279335,779.02001953125,1.0,20.660737991333,0.0,17.660737991333,5.77777767181396,9.07907676696777,5.04576730728149,3.27272725105286
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,208.438781738281,24.0,0.0,0.0,9.22999954223633,0.61237245798111,0.168171614408493,0.20412415266037,6.77446889877319,-0.0867317318916321,-0.0128095149993896,5.66418409347534,0.0,7.99627590179443,0.0,0.0154554387554526,259.010009765625,0.0,3.0,0.0,0.0,1.63265311717987,4.90824842453003,2.11237239837646,5.33333349227905
+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-,3.0,10.268575668335,,764.685791015625,246.0,0.0,9.12838077545166,44.9500007629395,0.32486554980278,0.122532144188881,0.320605665445328,16.4944458007812,-0.0151886167004704,-0.0406317636370659,17.024450302124,12.0,21.6612949371338,,-0.00580787239596248,466.029998779297,0.0,18.9936656951904,0.0,12.3292036056519,5.91499996185303,8.03779315948486,4.60287141799927,3.81096410751343
+InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.5,0.0,290.575775146484,29.0,1.0,2.0,0.0,0.400891870260239,0.0975742936134338,0.227284327149391,21.4255065917969,-0.048042967915535,0.0221733059734106,8.90347480773926,0.0,8.90347480773926,2.0,-0.0470553115010262,91.0199966430664,1.0,11.8069496154785,0.0,8.71275329589844,3.20000004768372,4.88910722732544,2.66422772407532,3.0
+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%2C1-4H3,0.0,0.685006737709045,0.0,1081.07934570312,251.0,2.58456468582153,3.79021191596985,138.259994506836,4.71259880065918,0.866661727428436,5.73584890365601,41.552734375,-0.566419005393982,0.359758257865906,38.9669189453125,0.0,51.7453994750977,0.0,-0.214574784040451,1027.08996582031,2.0,46.610107421875,0.0,44.8924179077148,9.83364868164062,13.9392910003662,9.76392078399658,7.37279987335205
+InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,6.52912902832031,0.0,698.525695800781,84.0,0.0,13.856406211853,0.0,1.41421353816986,0.0,2.81649661064148,10.0,0.0,0.0,12.0,0.0,18.0,0.0,0.0,694.0,0.0,12.0,0.0,3.0,1.77777779102325,6.55204153060913,4.89897966384888,0.777777791023254
+InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,11.2405834197998,0.0,358.535797119141,122.0,0.0,0.0,47.5800018310547,0.0,0.196927860379219,0.0,10.7199764251709,-0.032428715378046,-0.0564901493489742,9.33237075805664,0.0,8.33237075805664,0.0,-0.00824443250894547,351.019989013672,0.0,7.33237028121948,0.0,6.33237028121948,9.0,6.1370677947998,3.65432047843933,9.14285755157471
+InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,3.0,1.65096366405487,0.0,671.4677734375,95.0,0.825481832027435,6.83080291748047,17.0699996948242,0.838507831096649,0.177293866872787,1.12839567661285,27.1999759674072,-0.0383771881461143,-0.0222157519310713,15.2355670928955,6.0,23.471134185791,,-0.0529356710612774,179.029998779297,0.0,24.4228706359863,0.0,27.164134979248,3.59999990463257,7.40808582305908,3.82605147361755,2.21453285217285
+InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,2.38110160827637,0.0,240.251922607422,47.0,2.62074136734009,1.65096366405487,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,7.77446889877319,-0.0234891343861818,-0.035192534327507,6.33209180831909,1.0,6.66418409347534,0.0,-0.00172984669916332,282.010009765625,0.0,4.33209180831909,0.0,3.33209204673767,4.16666650772095,5.02956867218018,2.76478433609009,6.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.0,13.9952611923218,0.0,739.75537109375,174.0,0.0,8.07939052581787,12.0299997329712,0.27578341960907,0.0349450334906578,0.359116762876511,13.3599882125854,-0.0157572962343693,-0.00495727034285665,14.3323707580566,12.0,17.6647415161133,,0.00224458891898394,469.010009765625,0.0,14.664740562439,0.0,10.3323707580566,5.02422142028809,7.27350282669067,4.32136726379395,3.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,4.0,0.5,,536.335998535156,76.0,2.38110160827637,5.11154460906982,20.2299995422363,0.760794341564178,0.0554654262959957,1.05508720874786,10.7744693756104,-0.0229606665670872,0.00449051754549146,10.3320922851562,3.0,14.6641836166382,,-0.0141614200547338,394.010009765625,0.0,14.3283681869507,0.0,7.33209180831909,2.93877553939819,6.6019139289856,3.3783073425293,1.75
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,2.70865225791931,0.0,974.154479980469,180.0,3.74262523651123,0.0,110.959999084473,3.29203581809998,0.323851048946381,4.97582483291626,39.5826110839844,-0.247291162610054,0.179173097014427,35.3139381408691,0.0,42.5378799438477,0.0,-0.112907931208611,842.059997558594,0.0,35.5415649414062,0.0,32.2320251464844,8.31999969482422,12.3679056167603,10.1785268783569,7.03999996185303
+InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,1.0,12.4071960449219,0.0,794.780578613281,151.0,0.0,11.3998241424561,20.2299995422363,0.791937947273254,0.0787063166499138,1.15334379673004,13.7744693756104,-0.021764824166894,-0.0196638964116573,14.3320922851562,5.0,18.6641845703125,0.0,0.00064987363293767,744.010009765625,0.0,17.9962768554688,0.0,13.9962759017944,4.48148155212402,7.81709241867065,5.10738754272461,2.26843094825745
+InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,6.37712240219116,1.0,405.862365722656,81.0,5.90777826309204,0.0,3.24000000953674,0.237170830368996,0.137965649366379,0.255516052246094,10.3599882125854,-0.134289294481277,0.106705017387867,9.49855613708496,0.0,9.49855613708496,0.0,-0.0455887913703918,234.009994506836,0.0,9.49855613708496,0.0,9.0,7.11111116409302,5.80058479309082,2.87536883354187,5.53086423873901
+InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,1.65096366405487,0.0,178.663284301758,38.0,1.31037068367004,0.0,32.2599983215332,0.0,0.158862069249153,0.0,7.13445711135864,-0.0632346495985985,-0.0640473663806915,5.66446256637573,0.0,4.66446256637573,0.0,0.0677055940032005,226.020004272461,0.0,3.55346608161926,0.0,2.33209204673767,5.0,4.0685338973999,2.2304413318634,5.33333349227905
+InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,3.96540641784668,0.0,230.989303588867,38.0,3.61440801620483,0.0,0.0,0.0,0.00322314188815653,0.0,6.0,-0.0013001092011109,-4.49999570264481e-05,5.0,4.0,4.0,0.0,0.00037234285264276,195.0,0.0,3.0,4.0,2.0,5.0,4.30940103530884,2.15470051765442,5.33333349227905
+InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,909.141418457031,74.0,0.0,0.0,50.5999984741211,3.37078642845154,0.0196872893720865,2.80898880958557,22.2555065155029,0.00226076738908887,-0.0132690677419305,18.4673233032227,0.0,27.3582820892334,0.0,-0.00348744099028409,639.02001953125,0.0,17.0187110900879,0.0,6.0,2.93877553939819,9.11999607086182,5.18359327316284,9.14285755157471
+InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,5.0,8.4110107421875,0.0,1053.9765625,274.0,0.0,13.8095893859863,26.2999992370605,1.09406077861786,0.312301576137543,1.00937259197235,33.9744453430176,-0.11192474514246,-0.0392301380634308,22.8997497558594,11.0,33.4674110412598,,-0.0194635111838579,404.040008544922,1.0,40.5122566223145,1.0,25.4959201812744,6.25,10.203085899353,5.62592029571533,3.72889423370361
+InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,2.0,8.56995296478271,,582.018005371094,129.0,2.05068492889404,7.17834424972534,26.0200004577637,0.33052721619606,0.0165861845016479,0.35010626912117,11.3599882125854,-0.00550848431885242,-0.00387956527993083,11.1661853790283,5.0,13.3323707580566,,-0.000308232178213075,566.010009765625,0.0,11.3323707580566,0.0,7.16618537902832,4.79289960861206,7.00807189941406,4.17070245742798,3.26530623435974
+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%2C1-2H3,1.0,8.42936229705811,,897.025817871094,249.0,2.84960174560547,10.5222234725952,52.5999984741211,0.606017112731934,0.562454223632812,0.757164776325226,21.0978755950928,-0.290809392929077,0.122864536941051,19.9925518035889,5.0,25.5414905548096,,-0.390939861536026,990.039978027344,2.0,26.3209190368652,0.0,28.0904273986816,8.99173545837402,10.7184152603149,6.05789613723755,5.68047332763672
+InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,10.4985466003418,0.0,734.391906738281,380.0,3.47721409797668,5.6851863861084,52.5999984741211,0.16666667163372,0.536570012569427,0.176776692271233,21.0978755950928,-0.333994030952454,0.121945731341839,18.9925518035889,0.0,21.5414905548096,0.0,-0.032109722495079,1543.0400390625,2.0,19.6567363739014,0.0,18.6567363739014,13.4320983886719,11.7040605545044,7.01516723632812,13.2871971130371
+InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,2.38110160827637,0.0,382.160522460938,76.0,3.12012577056885,3.30192732810974,17.0699996948242,0.306186228990555,0.127675086259842,0.203263133764267,9.77446937561035,-0.0230213887989521,-0.0375570096075535,8.33209228515625,2.0,9.66418361663818,0.0,-0.0143013447523117,412.010009765625,0.0,6.33209180831909,1.0,5.33209180831909,4.83950614929199,6.3998122215271,3.2546010017395,8.0
+InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,7.47342491149902,0.0,399.975402832031,74.0,2.00414514541626,0.0,0.0,0.0,0.0292395427823067,0.0,51.2580909729004,-0.011964843608439,-0.0024591232649982,12.6526756286621,0.0,11.6526756286621,0.0,-0.000189749858691357,428.010009765625,0.0,10.6526756286621,0.0,9.6526756286621,7.0,7.20660161972046,4.59583711624146,7.19999980926514
+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%2C1H3,2.0,18.6067581176758,0.0,844.865783691406,317.0,2.26545667648315,7.14251279830933,20.2299995422363,0.305482387542725,0.0561558976769447,0.330354064702988,16.7744693756104,-0.0182656440883875,-0.0116285877302289,16.3320922851562,5.0,18.6641845703125,,-0.000778372399508953,1360.01000976562,0.0,16.6641845703125,0.0,12.3320922851562,9.0740737915039,10.4134693145752,6.6056342124939,7.05817174911499
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,3.96540641784668,,499.414001464844,101.0,0.80820620059967,5.02304172515869,52.8199996948242,0.28908109664917,0.193338453769684,0.329144209623337,12.9089260101318,-0.0884026512503624,-0.0306450296193361,11.9965543746948,6.0,16.0482978820801,,0.0540235042572021,290.029998779297,1.0,13.8821125030518,0.0,10.494553565979,4.13265323638916,6.15104198455811,3.22177743911743,2.84444451332092
+InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,0.0,191.229797363281,31.0,1.63299322128296,1.41421353816986,17.0699996948242,0.235702261328697,0.132057368755341,0.096225045621395,6.77446889877319,-0.0442985966801643,-0.0193438325077295,5.33209180831909,0.0,5.33209180831909,0.0,-0.00210653175599873,195.009994506836,1.0,3.33209204673767,1.0,2.66418385505676,3.20000004768372,4.27005577087402,2.20689940452576,5.33333349227905
+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-,3.0,18.127649307251,1.0,1235.34497070312,479.0,0.0,13.060170173645,38.7700004577637,0.795466125011444,0.496383905410767,1.01061379909515,23.6833953857422,-0.367459028959274,0.152542471885681,25.1590156555176,9.0,33.4869499206543,,-0.0262532401829958,1344.0400390625,1.0,29.6570148468018,4.0,23.1587371826172,8.0222225189209,11.9560508728027,7.36116933822632,4.48753452301025
+InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,4.0,1.14471423625946,,595.540466308594,131.0,1.55976951122284,7.06555128097534,55.7599983215332,0.56430584192276,0.506510674953461,0.662814736366272,16.0978755950928,-0.212684229016304,0.010284423828125,14.9925518035889,5.0,19.3246440887451,,-0.296291530132294,373.040008544922,1.0,22.3209190368652,1.0,21.5328044891357,5.02422142028809,7.4040093421936,3.62742948532104,2.47933888435364
+InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,2.0,2.38110160827637,0.0,2525.16259765625,76.0,0.0,2.94168281555176,94.8300018310547,6.57130432128906,0.224244058132172,11.2897891998291,13.0433835983276,-0.0574286133050919,-0.105574205517769,11.9375801086426,3.0,15.9613809585571,0.0,0.0603765957057476,106.050003051758,2.0,15.7086954116821,0.0,11.3755836486816,3.40828394889832,16.6130867004395,10.1423349380493,1.99111115932465
+InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,3.0,13.0774021148682,,813.228393554688,229.0,0.0,10.4424104690552,35.25,0.409280300140381,0.163337916135788,0.462231695652008,16.1344566345215,-0.084105484187603,-0.00287097902037203,16.8303699493408,11.0,21.3286457061768,,-0.018313929438591,631.02001953125,0.0,18.660737991333,0.0,13.7159271240234,5.91499996185303,8.3888578414917,4.86707878112793,3.81096410751343
+InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,13.4067392349243,0.0,607.655700683594,216.0,4.15651702880859,0.0,12.0299997329712,0.0,0.0639917030930519,0.0,13.3599882125854,-0.0352888740599155,-7.01408644090407e-05,12.3323707580566,0.0,11.3323707580566,0.0,0.00270004174672067,1365.01000976562,0.0,10.3323707580566,0.0,9.33237075805664,12.0,9.5710678100586,6.12132024765015,12.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.0,0.0,637.70361328125,135.0,1.43721640110016,0.333333343267441,79.4800033569336,1.82388865947723,0.290997445583344,1.03849744796753,20.3966674804688,-0.213393092155457,0.0626395270228386,16.0557765960693,0.0,21.5552196502686,0.0,0.0446662381291389,493.049987792969,1.0,16.3555641174316,1.0,12.0512313842773,5.61224508285522,8.55198383331299,4.66511678695679,6.25
+InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,5.67623996734619,0.0,354.655151367188,87.0,3.20884418487549,1.91925978660583,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,9.77446937561035,-0.0234891343861818,-0.0351925380527973,8.33209228515625,1.0,8.66418361663818,0.0,-0.00172985868994147,504.010009765625,0.0,6.33209180831909,0.0,5.33209180831909,6.125,6.44378232955933,3.76478433609009,8.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,4.24264049530029,0.0,150.798736572266,20.0,0.0,0.0,9.22999954223633,0.0,0.168022021651268,0.0,5.77446889877319,-0.0895852074027061,0.00557419145479798,5.66418409347534,0.0,5.66418409347534,0.0,0.0,149.009994506836,0.0,0.0,0.0,0.0,1.44000005722046,3.23667550086975,2.0773503780365,0.639999985694885
+InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,8.88671493530273,0.0,812.207763671875,182.0,3.60309743881226,0.0,50.5999984741211,0.0,0.0531855337321758,0.0,24.2555065155029,-0.029333308339119,0.00139558664523065,17.6791400909424,0.0,16.6791400909424,0.0,0.0023224176838994,957.02001953125,0.0,15.6791410446167,0.0,11.3395700454712,11.0,10.1063442230225,7.37831497192383,11.1111106872559
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,7.47342491149902,0.0,244.528839111328,74.0,0.0,0.0,47.5800018310547,0.0,0.197031334042549,0.0,8.7199764251709,-0.0318293534219265,-0.0521659031510353,7.33237028121948,0.0,6.33237028121948,0.0,0.00860859267413616,169.020004272461,0.0,5.33237028121948,0.0,4.33237028121948,7.0,4.72285413742065,2.65432047843933,7.19999980926514
+InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0,0.0,0.0,740.877014160156,51.0,0.0,0.0,25.7800006866455,2.31833243370056,0.226065590977669,2.97789216041565,138.494247436523,-0.172798112034798,0.0812896341085434,25.622766494751,0.0,50.0307159423828,0.0,-0.0416566878557205,113.050003051758,0.0,86.3852996826172,0.0,88.5161819458008,2.08264470100403,8.62393379211426,4.88971424102783,1.25
+InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,4.0,8.69190216064453,0.0,757.068176269531,240.0,0.0,12.3619976043701,49.689998626709,0.397308826446533,0.227745860815048,0.416819870471954,17.3234062194824,-0.081594318151474,-0.0167389214038849,17.3283672332764,12.0,23.6567363739014,,-0.0170879382640123,466.029998779297,0.0,20.6567363739014,0.0,13.3283681869507,5.36507940292358,7.92147779464722,4.49819612503052,3.5
+InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,2.0,5.08567523956299,,374.6103515625,67.0,0.0,5.67623996734619,37.2999992370605,0.279316931962967,0.196223646402359,0.260628938674927,10.5489377975464,-0.0632289424538612,-0.00166911992710084,9.66418361663818,5.0,11.9962759017944,,-0.0791966766119003,153.020004272461,1.0,11.6604595184326,1.0,6.77074480056763,3.23966932296753,4.74221324920654,2.5753345489502,1.70414197444916
+InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.0,2.62074136734009,,563.718017578125,80.0,0.0,7.48569059371948,37.2999992370605,0.625516712665558,0.211717575788498,0.689043164253235,54.8070297241211,-0.0657668933272362,0.00831478927284479,16.3168601989746,5.0,25.3016262054443,,-0.0708924755454063,135.029998779297,1.0,24.9658107757568,1.0,20.0760955810547,3.40828394889832,6.62882375717163,3.46799850463867,1.99111115932465
+InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,1.65096366405487,0.0,459.172515869141,83.0,4.49915361404419,1.5,20.2299995422363,0.793635547161102,0.0844341218471527,0.519319832324982,10.7744693756104,-0.0301464945077896,-0.0126842586323619,9.33209228515625,0.0,12.9962759017944,0.0,0.000686282524839044,535.010009765625,0.0,9.66418361663818,0.0,6.33209180831909,4.0,7.01612758636475,3.67878413200378,5.53086423873901
+InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,2.0,3.30192732810974,,349.810272216797,58.0,1.63299322128296,5.65685415267944,20.2299995422363,0.278516381978989,0.0563906729221344,0.219658941030502,8.77446937561035,-0.0184875503182411,-0.0115306871011853,8.33209228515625,5.0,10.6641836166382,,-0.000449547660537064,200.009994506836,0.0,7.66418409347534,0.0,2.33209204673767,2.51999998092651,4.75661468505859,2.54497408866882,1.79999995231628
+InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,2.0,5.08567523956299,,421.653839111328,67.0,1.70639371871948,5.67623996734619,17.0699996948242,0.463579058647156,0.138233870267868,0.431221038103104,9.77446937561035,-0.0584898926317692,-0.0137306666001678,9.33209228515625,4.0,11.3320922851562,,0.0108015416190028,217.009994506836,1.0,10.6641836166382,1.0,5.99627590179443,3.23966932296753,5.29499959945679,2.85172772407532,1.70414197444916
+InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,2.0,3.30192732810974,,539.812255859375,113.0,0.894427180290222,7.06555128097534,26.2999992370605,0.472263514995575,0.305643141269684,0.436471730470657,20.2616920471191,-0.206847339868546,0.0992873162031174,13.9480133056641,5.0,19.3421268463135,,-0.0288956817239523,214.029998779297,1.0,18.5639343261719,0.0,11.2801055908203,4.13265323638916,6.75979089736938,3.45481038093567,2.5
+InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0,3.30192732810974,0.0,506.88427734375,136.0,1.36611783504486,4.06965494155884,35.5299987792969,0.459708988666534,0.445106387138367,0.387211829423904,14.3234071731567,-0.265867084264755,0.0227506589144468,13.6604595184326,0.0,17.7670211791992,0.0,0.107959978282452,544.030029296875,2.0,13.7670211791992,0.0,9.32836818695068,4.88888883590698,7.33762884140015,4.14135074615479,3.515625
+InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,3.0,1.65096366405487,,487.724243164062,126.0,0.0,5.85380077362061,54.3699989318848,0.587254524230957,0.381280779838562,0.663491129875183,21.1895275115967,-0.168750241398811,0.113098442554474,17.350564956665,5.0,29.686695098877,,-0.028072252869606,142.070007324219,0.0,25.981819152832,0.0,27.8475952148438,4.24489784240723,6.57686805725098,3.36734247207642,2.99432897567749
+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-1,2.0,3.96540641784668,,400.765594482422,-1474836480.0,0.0,5.55315780639648,60.3600006103516,0.19424507021904,0.359296292066574,0.171847939491272,15.9871921539307,-0.113232351839542,0.0085165724158287,10.9962759017944,0.0,15.1028366088867,,-0.186019986867905,115.040000915527,1.0,14.3246440887451,0.0,11.2093982696533,4.79289960861206,4.66486310958862,2.50508117675781,2.84444451332092
+InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,0.5,0.0,364.503234863281,29.0,0.0,2.0,20.2299995422363,1.36700749397278,0.159825444221497,0.497954994440079,93.2906494140625,-0.0318429954349995,-0.0662257596850395,16.6374435424805,0.0,22.2901191711426,0.0,-0.0101871890947223,91.0299987792969,0.0,61.1048355102539,0.0,8.86197566986084,3.20000004768372,6.36669921875,3.65534782409668,3.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,522.301208496094,29.0,0.0,0.0,0.0,3.78763914108276,0.249357908964157,0.954395353794098,45.5637664794922,-0.0902454033493996,-0.121731474995613,15.7586870193481,0.0,49.6097030639648,5.0,0.0872979238629341,7.05000019073486,0.0,52.2765197753906,0.0,0.0,1.85185182094574,6.74681758880615,3.29882264137268,2.66666674613953
+InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,2.0,4.88359355926514,,420.4736328125,77.0,1.85053586959839,6.59753942489624,20.2299995422363,0.340000182390213,0.056159932166338,0.311286211013794,9.77446937561035,-0.0182580482214689,-0.0116461254656315,9.33209228515625,5.0,11.6641836166382,,-0.000771599356085062,289.010009765625,0.0,9.66418361663818,0.0,4.33209180831909,3.23966932296753,5.46372127532959,3.1056342124939,2.0
+InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.0,8.73702907562256,0.0,626.8232421875,99.0,0.0,10.127366065979,20.2299995422363,0.491756230592728,0.0548681356012821,0.650328814983368,11.7744693756104,-0.0177934989333153,-0.00858565140515566,12.3320922851562,8.0,16.6641845703125,0.0,-0.0010085750836879,290.010009765625,0.0,15.9962759017944,0.0,9.99627590179443,3.1640625,5.98866558074951,3.54497408866882,1.451247215271
+InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,2.38110160827637,0.0,128.36474609375,24.0,1.65096366405487,0.0,23.7900009155273,0.0,0.10608883947134,0.0,5.35998821258545,-0.0167555343359709,-0.0390853472054005,4.16618537902832,1.0,3.16618514060974,0.0,0.00180173292756081,61.0099983215332,1.0,2.16618514060974,1.0,1.16618525981903,4.0,2.93877744674683,1.39365673065186,4.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,2.0,4.94145393371582,,440.087921142578,112.0,0.0,6.26120090484619,23.7900009155273,0.435035198926926,0.358319878578186,0.417628526687622,16.8661212921143,-0.201477602124214,0.044655941426754,13.9115409851074,4.0,23.4176731109619,,0.0289988331496716,124.040000915527,0.0,18.8230819702148,0.0,14.8230810165405,3.80622839927673,5.89050817489624,3.11192059516907,2.77777767181396
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.0,1.65096366405487,,520.869018554688,123.0,1.14471423625946,5.85380077362061,68.2799987792969,0.642356038093567,0.115718580782413,0.643627762794495,16.8178520202637,0.00488941185176373,-0.00726375402882695,15.5462341308594,5.0,21.5420475006104,,-0.00685753207653761,205.059997558594,0.0,21.4876613616943,0.0,18.0132789611816,4.48148155212402,6.75947093963623,3.41554427146912,2.72108840942383
+InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.0,3.53277564048767,,597.243713378906,80.0,0.0,6.4474196434021,44.0800018310547,0.585909008979797,0.113161109387875,0.657456278800964,54.3925476074219,-0.0592368766665459,0.0120586138218641,16.1509532928467,5.0,25.3570938110352,,0.00657617952674627,166.029998779297,1.0,23.3019046783447,0.0,19.3019046783447,3.40828394889832,6.72057580947876,3.52695441246033,2.28571438789368
+InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,3.0,1.65096366405487,,665.404541015625,144.0,0.646330416202545,6.83080291748047,60.439998626709,0.659362733364105,0.369688898324966,0.765138983726501,25.170618057251,-0.185617685317993,0.13026137650013,18.2211303710938,5.0,26.113151550293,,-0.121132485568523,218.059997558594,1.0,27.3908576965332,0.0,26.9880466461182,5.18559551239014,7.94615077972412,3.96023225784302,2.99432897567749
+InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0,14.3451738357544,2.0,775.592712402344,220.0,0.0,0.0,58.5200004577637,0.670820415019989,0.251008808612823,0.832455515861511,15.4399518966675,-0.135843008756638,-0.06846883893013,15.3294820785522,0.0,17.3294811248779,0.0,0.0499100051820278,1262.0400390625,0.0,16.0247287750244,0.0,13.0523462295532,7.3125,9.12019538879395,5.71386337280273,4.88888883590698
+InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,5.00828838348389,0.0,513.386962890625,216.0,2.66155052185059,4.55118703842163,52.5999984741211,0.16666667163372,0.536981642246246,0.201184466481209,17.0978755950928,-0.333402872085571,0.119543395936489,14.9925518035889,0.0,17.5414905548096,0.0,-0.0290765035897493,779.039978027344,2.0,14.9925518035889,0.0,13.9925518035889,9.55102062225342,8.87563419342041,5.01516723632812,9.37278079986572
+InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,3.0,1.65096366405487,,505.498382568359,67.0,0.0,5.85380077362061,20.2299995422363,0.600843489170074,0.114974081516266,0.642969727516174,25.1999759674072,-0.022205026820302,-0.0325732119381428,13.2355670928955,6.0,20.471134185791,,-0.00457754777744412,97.0299987792969,0.0,21.4031200408936,0.0,15.9483203887939,2.72222232818604,5.94705104827881,3.09553408622742,1.70414197444916
+InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,3.14734530448914,0.0,416.158935546875,54.0,0.0,8.2033634185791,20.2299995422363,0.9964320063591,0.0752639174461365,1.44535183906555,8.77446937561035,-0.0240267813205719,-0.011879407800734,9.33209228515625,0.0,13.6641836166382,0.0,-0.0016848286613822,385.010009765625,0.0,5.99627590179443,0.0,1.33209192752838,1.4911242723465,5.00769138336182,3.54102206230164,0.622837364673615
+InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,1.0,1.0,497.759918212891,72.0,2.30940103530884,1.63299322128296,23.4699993133545,1.15946340560913,0.182133629918098,1.6075963973999,11.1344566345215,-0.0790947452187538,-0.0810563489794731,9.83064746856689,0.0,12.1630182266235,0.0,0.094440884888172,694.02001953125,0.0,11.5534658432007,0.0,10.6641836166382,4.76033067703247,7.4633412361145,3.95825433731079,3.70247936248779
+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,4.0,19.704891204834,0.0,1182.35034179688,304.0,0.0,17.0738658905029,12.8900003433228,0.651367247104645,0.0749742612242699,0.853179216384888,18.3599872589111,-0.0335966683924198,-0.00958143826574087,20.3323707580566,15.0,26.6647415161133,,0.00394858559593558,783.010009765625,0.0,25.8309268951416,0.0,21.6647415161133,6.43787002563477,9.95276737213135,6.01259756088257,3.32179927825928
+InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,2.70865225791931,0.0,744.970886230469,180.0,3.74262523651123,0.0,95.9400024414062,0.742693245410919,0.444515347480774,1.14154875278473,34.2293281555176,-0.403440684080124,0.353955000638962,31.8642425537109,0.0,35.4026641845703,0.0,-0.172457680106163,842.059997558594,0.0,31.5284862518311,0.0,28.2189464569092,8.31999969482422,10.8809242248535,7.44073677062988,7.03999996185303
+InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,0.0,0.0,239.745712280273,24.0,0.0,0.0,26.0200004577637,0.910683631896973,0.0269859880208969,0.0,6.35998821258545,-0.0086546540260315,-0.00449029682204127,5.16618537902832,0.0,6.33237028121948,0.0,-0.000348042667610571,294.010009765625,0.0,4.33237028121948,0.0,0.0,2.22222232818604,4.73205089569092,2.39871740341187,3.0
+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%2C1-2H3,2.0,10.3424243927002,0.0,1005.46380615234,370.0,3.55308365821838,11.9466505050659,52.5999984741211,0.505391359329224,0.545336365699768,0.659422278404236,23.0978755950928,-0.363818198442459,0.193818584084511,21.9925518035889,4.0,27.5414905548096,,-0.032525472342968,1384.0400390625,2.0,29.9851036071777,0.0,31.3134708404541,10.6875,12.1850347518921,7.13541078567505,6.54934597015381
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,6.08364343643188,,469.146789550781,69.0,2.68246150016785,4.74510288238525,0.0,0.636894524097443,0.00105927919503301,0.51089733839035,9.0,-0.000127162595163099,-0.000321628234814852,9.0,5.0,11.0,,-7.63912903494202e-05,369.0,0.0,9.0,0.0,5.0,3.23966932296753,5.96410179138184,3.35405921936035,2.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.0,0.0,,991.575927734375,102.0,0.0,0.0,20.2299995422363,2.30384564399719,0.226349651813507,2.87501883506775,51.3382377624512,-0.00179769203532487,-0.111216224730015,22.0907783508301,6.0,38.1815567016602,,-0.0553342513740063,37.060001373291,0.0,77.8965454101562,0.0,58.8057632446289,3.3950617313385,9.11668109893799,4.55834054946899,1.5625
+InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,2.38110160827637,1.0,305.032531738281,-884901888.0,2.0800838470459,0.0,3.24000000953674,0.223606795072556,0.140168607234955,0.15811388194561,23.7854957580566,-0.0810559466481209,0.0127998143434525,8.45029354095459,0.0,8.11792278289795,1.0,-0.0405138731002808,305.029998779297,0.0,6.11792278289795,0.0,5.44227266311646,7.0,6.92717218399048,3.01243877410889,11.25
+InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,3.0,1.65096366405487,0.0,754.697692871094,221.0,1.34164083003998,8.09800910949707,86.7399978637695,0.70336240530014,0.62351667881012,0.81500232219696,22.0068016052246,-0.378775507211685,0.235454678535461,20.2656688690186,4.0,27.6483287811279,,-0.119339421391487,404.070007324219,2.0,31.1478443145752,0.0,30.0885906219482,6.80529308319092,9.12875461578369,4.45978212356567,3.72889423370361
+InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,2.0,2.38110160827637,0.0,418.745025634766,54.0,0.0,2.94168281555176,33.1199989318848,0.544652760028839,0.161398991942406,0.404314607381821,52.3925476074219,-0.0698763430118561,-0.0459087863564491,14.3171377182007,3.0,23.4074821472168,0.0,0.055652778595686,88.0299987792969,2.0,28.2190704345703,0.0,7.9847674369812,2.51999998092651,5.59043884277344,2.89273476600647,1.48760330677032
+InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,2.38110160827637,0.0,126.468162536621,24.0,1.65096366405487,0.0,17.0699996948242,0.0,0.132066667079926,0.0,5.77446889877319,-0.0442660227417946,-0.0192874670028687,4.33209180831909,0.0,3.33209204673767,0.0,-0.0023360603954643,124.01000213623,1.0,2.33209204673767,1.0,1.33209192752838,4.0,3.3998122215271,1.85105729103088,4.0
+InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,3.0,1.65096366405487,,1006.36181640625,107.0,0.0,6.4474196434021,79.9300003051758,1.28032231330872,0.104978561401367,1.85782849788666,31.3282470703125,-0.0729134604334831,0.0307510402053595,19.2934627532959,6.0,34.9300956726074,,-0.022639213129878,214.039993286133,0.0,23.9149856567383,0.0,17.5695514678955,2.80276823043823,8.00967979431152,4.93773174285889,1.451247215271
+InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,5.0,0.0,0.0,858.806213378906,89.0,0.0,3.04182171821594,26.0200004577637,1.72480487823486,0.139836192131042,1.86332905292511,42.2110023498535,-0.0080687515437603,-0.0597498714923859,18.9731349945068,6.0,31.9462699890137,,-0.029264448210597,86.0500030517578,0.0,53.2563209533691,0.0,37.2831878662109,3.1640625,8.19027423858643,4.13381242752075,1.60000002384186
+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-1,3.0,4.50879764556885,0.0,864.517761230469,1640261632.0,0.0,10.5838384628296,114.699996948242,0.700938820838928,0.315698623657227,0.897090971469879,28.8050441741943,0.013379342854023,-0.0538613796234131,20.8783264160156,0.0,30.2062301635742,0.0,-0.0804107561707497,349.100006103516,0.0,34.0374031066895,0.0,34.0570487976074,9.1065092086792,8.91417217254639,4.33221101760864,4.4963264465332
+InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,6.52912902832031,0.0,811.104614257812,91.0,0.0,10.3923044204712,26.0200004577637,1.81947922706604,0.0250725504010916,3.80547738075256,11.3599882125854,-0.00619121035560966,-0.00590305589139462,13.1661853790283,0.0,21.498556137085,0.0,-0.000406366802053526,790.010009765625,0.0,15.498556137085,0.0,6.4985556602478,1.83673465251923,7.05204153060913,5.02357006072998,0.87791496515274
+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%2Fs1,0.0,9.12534141540527,0.0,1961.06262207031,354.0,7.41192483901978,16.7050762176514,37.2999992370605,4.8248929977417,0.194334834814072,7.69778823852539,23.5489387512207,-0.09685567766428,0.0181352011859417,24.6641845703125,2.0,39.4386520385742,0.0,-0.00550732528790832,2454.02001953125,1.0,46.9925537109375,2.0,41.9925537109375,5.81717443466187,14.4848537445068,8.92723751068115,2.60631012916565
+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,2.0,16.6514511108398,0.0,1028.39196777344,203.0,2.67182993888855,9.06131935119629,20.2299995422363,0.936822950839996,0.091385506093502,1.21835017204285,16.7744693756104,-0.0436969622969627,-0.00435632048174739,17.3320922851562,10.0,23.9962768554688,,0.0021397341042757,601.010009765625,0.0,26.6604595184326,0.0,23.3283672332764,5.55765581130981,8.79806613922119,5.08364915847778,2.6514048576355
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,2.38110160827637,0.0,349.284240722656,54.0,0.0,3.30192732810974,33.1199989318848,0.219908773899078,0.159899801015854,0.25135412812233,16.8472099304199,-0.115299142897129,0.0677288994193077,10.6161994934082,3.0,15.6119384765625,1.0,-0.0390674099326134,88.0299987792969,2.0,11.7338438034058,0.0,8.2158145904541,2.51999998092651,4.76037120819092,2.4817841053009,1.79999995231628
+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%2C1-5H3,3.0,0.646330416202545,0.0,1001.29431152344,266.0,3.25366878509521,3.08086538314819,95.370002746582,1.90711963176727,0.543546617031097,2.66581845283508,33.8215484619141,-0.45906063914299,0.413914769887924,33.8517189025879,2.0,43.4697799682617,0.0,-0.362432897090912,1258.06994628906,2.0,41.4071273803711,0.0,41.7638168334961,7.69526624679565,13.7544717788696,8.89717674255371,5.47919130325317
+InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,2.0,3.30192732810974,,392.244659423828,58.0,3.26598644256592,5.65685415267944,0.0,0.38490018248558,0.00292761926539242,0.303561210632324,8.0,-0.00091627036454156,-0.00011880823149113,8.0,4.0,10.0,,-2.99999337585177e-05,268.0,0.0,7.0,0.0,2.0,2.51999998092651,5.30940103530884,2.82136726379395,1.79999995231628
+InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,1.0,4.94145393371582,0.0,304.821563720703,60.0,0.0,3.49413561820984,29.9599990844727,0.137872412800789,0.219635352492332,0.122014082968235,9.13445663452148,-0.0921366959810257,0.000681488832924515,8.66446208953857,2.0,9.66446208953857,0.0,-0.0765260607004166,113.019996643066,3.0,7.99655437469482,1.0,3.88555788993835,3.11111116409302,4.24221324920654,2.28479218482971,1.79999995231628
+InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,5.67623996734619,0.0,397.029541015625,87.0,3.20884418487549,1.91925978660583,26.0200004577637,0.16666667163372,0.0270459596067667,0.117851130664349,9.35998821258545,-0.008552186191082,-0.00479573383927345,8.16618537902832,0.0,8.33237075805664,0.0,-0.000169157283380628,657.010009765625,0.0,6.16618537902832,0.0,5.16618537902832,6.125,6.69023466110229,4.026038646698,8.0
+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%2Fs1,0.0,9.12534141540527,0.0,1958.99682617188,354.0,7.41192483901978,16.7050762176514,37.2999992370605,4.80327558517456,0.196543991565704,7.94043684005737,23.5489387512207,-0.0988880395889282,0.0151889445260167,24.6641845703125,1.0,39.4386520385742,0.0,-0.00609705271199346,2454.02001953125,1.0,46.9925537109375,1.0,41.9925537109375,5.81717443466187,14.537260055542,8.8904914855957,2.60631012916565
+InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0,8.07365989685059,0.0,538.637634277344,166.0,1.9876092672348,5.1481785774231,26.2999992370605,0.301279574632645,0.2642782330513,0.404799103736877,13.5489377975464,-0.152339711785316,0.0612950883805752,12.9962759017944,0.0,16.1028366088867,0.0,-0.0332842506468296,768.02001953125,1.0,10.9962759017944,0.0,8.66418361663818,5.61224508285522,7.84359455108643,5.02110719680786,4.0
+InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,2.0,4.88359355926514,,751.80029296875,126.0,5.65763330459595,6.59753942489624,0.0,1.39140295982361,0.000915230135433376,1.3194385766983,12.0,-6.11804280197248e-05,-0.000313612486934289,12.0,5.0,17.0,,-7.96215899754316e-05,652.0,1.0,15.0,1.0,10.0,3.80622839927673,8.09385776519775,4.26829051971436,2.77777767181396
+InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,2.0,7.58572816848755,,716.533081054688,153.0,3.85049629211426,7.48614168167114,20.3099994659424,0.694576621055603,0.215062648057938,0.872533082962036,14.1344566345215,-0.0999526754021645,-0.0127471759915352,13.8306474685669,5.0,16.9968338012695,,0.0100571168586612,628.02001953125,1.0,17.9965553283691,1.0,13.8303689956665,5.671875,8.15642642974854,4.61602067947388,3.0
+InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,1.5,,792.205749511719,99.0,0.0,6.60385465621948,44.0200004577637,1.22522139549255,0.194551303982735,1.95103788375854,98.6506423950195,-0.0352642126381397,-0.0500028543174267,22.8036289215088,5.0,38.4410705566406,,0.0253994632512331,86.0400009155273,0.0,54.3312072753906,0.0,75.5332565307617,3.59999990463257,8.47704982757568,4.31587505340576,1.9753086566925
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,2.0,3.53277564048767,,367.964691162109,71.0,1.09204828739166,5.11154460906982,29.4599990844727,0.221646726131439,0.207648083567619,0.233575955033302,10.5489377975464,-0.098047435283661,-0.00579595705494285,9.99627590179443,6.0,12.3283681869507,,-0.0440394021570683,217.020004272461,0.0,10.3283681869507,0.0,6.43865299224854,3.23966932296753,5.16486310958862,2.65734648704529,2.0
+InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,2.0,6.77558326721191,,1158.73913574219,195.0,1.78772068023682,5.98999404907227,60.3400001525879,1.61278927326202,0.27726799249649,1.89693927764893,23.3966674804688,-0.204911693930626,0.158059909939766,25.5607891082764,5.0,33.0832710266113,,-0.129307955503464,690.049987792969,0.0,31.1119251251221,0.0,23.2678241729736,4.47258996963501,9.06154155731201,5.69026041030884,2.39714622497559
+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,3.0,26.958890914917,0.0,1247.37170410156,270.0,0.0,15.8594980239868,26.8799991607666,1.62526738643646,0.122577577829361,2.43876361846924,26.4248828887939,-0.0313583686947823,-0.0252282340079546,29.1717700958252,18.0,40.4693145751953,0.0,-0.00465832697227597,989.02001953125,0.0,44.4655914306641,0.0,39.7290725708008,6.84000015258789,11.2396583557129,7.01278305053711,3.12244892120361
+InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0,0.0,0.0,497.804565429688,63.0,0.5,2.0800838470459,47.9099998474121,0.54144012928009,0.173901379108429,0.88539719581604,17.7927169799805,-0.139572754502296,0.125052362680435,11.7826633453369,0.0,17.9725303649902,1.0,-0.0976873189210892,289.040008544922,0.0,13.5682153701782,0.0,13.3348379135132,2.72222232818604,5.99570083618164,3.37585067749023,2.0
+InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,1.0,12.5379114151001,,673.212768554688,140.0,0.0,4.58575630187988,43.7000007629395,0.47868886590004,0.264175325632095,0.654509484767914,14.9089260101318,-0.106471687555313,-0.132671967148781,14.1627397537231,6.0,16.3289241790771,,0.17251355946064,628.030029296875,0.0,16.439302444458,0.0,15.494553565979,6.45333337783813,7.55681943893433,4.39920139312744,3.70370364189148
+InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,7.73231601715088,0.0,434.492340087891,67.0,2.00414514541626,0.0,20.2299995422363,0.61014986038208,0.084070049226284,0.712205648422241,9.77446937561035,-0.0306271184235811,-0.0111814392730594,9.33209228515625,0.0,12.9962759017944,0.0,-6.87151405145414e-05,369.010009765625,0.0,10.9962759017944,0.0,4.33209180831909,2.72222232818604,5.56009769439697,3.46938872337341,1.70414197444916
+InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,1.0,14.7579183578491,1.0,756.440368652344,174.0,0.0,4.74510288238525,15.2700004577637,0.491451144218445,0.166362881660461,0.647195637226105,13.7199764251709,-0.101951651275158,-0.0570257753133774,14.8309259414673,5.0,17.8309268951416,,0.098121128976345,744.02001953125,0.0,14.6923589706421,0.0,10.498556137085,5.02422142028809,7.86949872970581,4.92002725601196,3.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,2.38110160827637,,475.940338134766,119.0,0.0,4.58575630187988,88.5100021362305,0.497080266475677,0.196679979562759,0.537392854690552,17.592321395874,0.0265110768377781,-0.0533232837915421,15.8783264160156,6.0,22.2062301635742,,-0.104437246918678,133.070007324219,0.0,24.0925922393799,0.0,22.7790622711182,4.48148155212402,6.20668458938599,3.14513397216797,2.47933888435364
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,3.0,1.65096366405487,,510.823852539062,67.0,1.31037068367004,5.85380077362061,26.0200004577637,0.641088485717773,0.0458443500101566,0.640950441360474,17.0727424621582,-0.010837989859283,-0.0240701902657747,11.1179227828979,5.0,16.2358455657959,,0.0139094227924943,217.020004272461,0.0,16.6781177520752,0.0,8.06966018676758,2.72222232818604,5.94329452514648,3.09365582466125,1.70414197444916
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,1.0,0.0,81.6017379760742,14.0,1.41421353816986,0.0,17.0699996948242,0.0,0.137713983654976,0.0,4.77446889877319,-0.0556201115250587,-0.0122001171112061,3.33209204673767,1.0,2.33209204673767,0.0,-0.00103676482103765,37.0099983215332,2.0,1.33209192752838,2.0,0.0,3.0,2.27005553245544,0.977283895015717,4.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,2.0,3.30192732810974,,365.423767089844,88.0,0.0,5.65685415267944,54.3699989318848,0.276023805141449,0.112610802054405,0.230874732136726,12.6833953857422,-0.0143555505201221,-0.0114610809832811,11.6052093505859,6.0,15.4352073669434,,7.14058623998426e-05,135.039993286133,0.0,13.3249225616455,0.0,7.8266453742981,3.40828394889832,5.02032470703125,2.63372921943665,2.28571438789368
+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,3.0,12.5060062408447,0.0,1063.77868652344,259.0,0.0,16.5180625915527,26.2999992370605,0.842227101325989,0.272335708141327,1.13913536071777,18.5489387512207,-0.0794417187571526,-0.0433403067290783,19.9962768554688,11.0,27.9925518035889,0.0,-0.104579694569111,689.02001953125,0.0,28.6567363739014,0.0,23.7670211791992,5.32544374465942,9.29710578918457,5.68246126174927,2.55999994277954
+InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,3.30192732810974,0.0,716.281799316406,82.0,3.88832259178162,2.82842707633972,9.22999954223633,2.41060328483582,0.154349341988564,3.5973014831543,11.7744693756104,-0.0509550981223583,-0.0452691540122032,12.6641836166382,0.0,21.9925518035889,0.0,0.0132318278774619,790.010009765625,0.0,16.6641845703125,0.0,7.0,2.02500009536743,7.81402587890625,4.72052669525146,1.11111116409302
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,3.30192732810974,,411.37646484375,58.0,0.0,5.65685415267944,26.0200004577637,0.329329013824463,0.0410009883344173,0.259733587503433,16.0727424621582,-0.0123502882197499,-0.00201437715440989,10.1179227828979,6.0,14.2358455657959,,-0.0010634494246915,140.020004272461,0.0,11.2358455657959,0.0,4.11792278289795,2.51999998092651,5.0206446647644,2.67698907852173,1.79999995231628
+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%29,2.0,0.0,0.0,1184.41479492188,755359680.0,0.000374490773538128,0.00104044668842107,135.020004272461,0.643950521945953,0.323518097400665,0.879652798175812,34.9456062316895,-0.224597156047821,0.0631789118051529,34.5579681396484,0.0,35.3115539550781,,-0.000317534140776843,2104.07006835938,0.0,18.3323707580566,0.0,14.664740562439,14.1066665649414,15.0751514434814,8.6498966217041,20.1666660308838
+InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,3.14734530448914,0.0,290.268768310547,63.0,3.13459134101868,2.55577230453491,20.2299995422363,0.117254346609116,0.094791166484356,0.082911342382431,8.77446937561035,-0.0441078767180443,-0.00416907155886292,7.33209180831909,0.0,7.66418409347534,0.0,0.000961047306191176,305.010009765625,0.0,6.66418409347534,0.0,4.33209180831909,5.14285707473755,5.2232346534729,2.95090413093567,5.0
+InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.0,3.96540641784668,0.0,283.827911376953,45.0,1.3731781244278,2.14913988113403,12.8900003433228,0.149071201682091,0.0781575813889503,0.129099443554878,7.35998821258545,-0.0330635271966457,-0.0143486289307475,7.33237028121948,4.0,8.49855613708496,0.0,0.00725735398009419,154.009994506836,1.0,5.16618537902832,0.0,1.0,2.34375,4.25661468505859,2.27048087120056,1.5
+InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,1.65096366405487,0.0,268.202178955078,45.0,2.80396580696106,2.38110160827637,20.2299995422363,0.135393664240837,0.0842875465750694,0.086066298186779,7.77446889877319,-0.0277638174593449,-0.0198554992675781,6.33209180831909,2.0,6.66418409347534,0.0,0.00437680585309863,214.009994506836,2.0,5.66418409347534,2.0,3.33209204673767,4.16666650772095,4.30058479309082,2.22452545166016,3.83999991416931
+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%2Fs1,0.0,1.65096366405487,0.0,642.672729492188,95.0,2.88884544372559,6.83080291748047,20.2299995422363,1.52066850662231,0.0752622708678246,1.88056206703186,11.7744693756104,-0.0240425206720829,-0.0120851658284664,11.3320922851562,0.0,15.6641836166382,0.0,-0.00141777843236923,851.010009765625,0.0,14.9962759017944,0.0,11.3283681869507,3.59999990463257,7.87793493270874,4.78990936279297,2.21453285217285
+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%29,3.0,10.1548261642456,,886.784606933594,238.0,0.0,11.4499855041504,52.8199996948242,0.489169985055923,0.190775126218796,0.573345720767975,17.9089260101318,-0.0956459268927574,0.0347440615296364,17.9965553283691,11.0,24.0482978820801,,-0.0913020819425583,544.030029296875,1.0,23.6572933197021,0.0,20.4869499206543,6.07438039779663,8.53779315948486,4.8824610710144,3.49519896507263
+InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,2.0,11.3306121826172,0.0,774.247985839844,183.0,0.0,11.1108913421631,29.9599990844727,0.461675941944122,0.203898578882217,0.561244547367096,15.1344566345215,-0.0811159685254097,-0.00405489234253764,15.6644620895386,8.0,19.9965553283691,,0.0195363946259022,394.019989013672,2.0,19.4945526123047,0.0,15.494553565979,5.18559551239014,7.55161428451538,4.37522268295288,2.75
+InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,2.0,3.53277564048767,,410.741973876953,80.0,1.51967132091522,5.11154460906982,34.1399993896484,0.363750547170639,0.0582411661744118,0.382940888404846,11.9089260101318,-0.000891415576916188,-0.0195172075182199,11.2731170654297,5.0,14.7710237503052,,-0.00891489256173372,199.029998779297,0.0,12.660737991333,0.0,8.66073799133301,3.40828394889832,5.57311105728149,2.91012239456177,2.28571438789368
+InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0,4.24264049530029,0.0,181.34294128418,20.0,0.0,0.0,12.8900003433228,0.0,0.0641189962625504,0.0,5.35998821258545,-0.0346897058188915,0.00263020768761635,5.33237028121948,0.0,5.33237028121948,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,1.44000005722046,3.32842707633972,2.20710682868958,0.639999985694885
+InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,3.0,2.62074136734009,,527.452514648438,80.0,0.0,7.48569059371948,49.810001373291,0.493184357881546,0.141130000352859,0.503057897090912,18.4327297210693,-0.0284731406718493,-0.00796394236385822,12.2841081619263,5.0,17.4020309448242,,-0.0369851142168045,135.029998779297,0.0,16.7344017028809,0.0,11.7620182037354,3.40828394889832,5.89050817489624,3.06726241111755,1.99111115932465
+InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,285.093475341797,45.0,0.0,0.0,26.2999992370605,0.347852885723114,0.262800455093384,0.65824830532074,9.54893779754639,-0.147773697972298,0.0218530427664518,7.99627590179443,0.0,12.434928894043,0.0,0.00903296656906605,305.019989013672,1.0,5.33209180831909,0.0,6.99627590179443,2.51999998092651,5.8164963722229,2.61237239837646,7.19999980926514
+InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0,9.71420001983643,0.0,810.416870117188,144.0,0.0,13.1604700088501,13.1400003433228,0.63502824306488,0.116519190371037,0.946447789669037,13.7744693756104,-0.0506212674081326,-0.0132126193493605,15.6641836166382,10.0,22.3283672332764,0.0,0.00429434049874544,373.010009765625,0.0,20.3283672332764,0.0,13.6641836166382,3.2925169467926,7.02705049514771,4.31294870376587,1.33333337306976
+InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,4.20685720443726,0.0,953.084106445312,153.0,5.93121337890625,6.53404712677002,17.0699996948242,1.89396524429321,0.128190889954567,2.82041382789612,14.7744693756104,-0.0316778309643269,-0.0346379764378071,14.3320922851562,3.0,20.6641845703125,0.0,-0.00588914006948471,974.010009765625,0.0,19.3320922851562,2.0,15.3320922851562,4.67999982833862,9.68426895141602,5.32191467285156,3.27272725105286
+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,3.0,21.5464973449707,0.0,1091.63464355469,389.0,0.0,11.8764972686768,54.5699996948242,0.578200161457062,0.483807504177094,0.863860070705414,31.7482891082764,-0.506972551345825,0.454294919967651,35.7372817993164,18.0,44.3758850097656,0.0,-0.156585097312927,1094.05004882812,0.0,44.454418182373,0.0,46.4469680786133,8.90909099578857,12.4644031524658,7.44041633605957,5.78566741943359
+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%29,2.0,3.30192732810974,,762.235534667969,139.0,3.46410155296326,7.06555128097534,43.0900001525879,1.4586501121521,0.151726588606834,1.3632538318634,14.1344566345215,-0.0728432983160019,-0.000862291955854744,13.4982776641846,4.0,20.0517425537109,,-0.0061501651071012,628.02001953125,1.0,17.9965553283691,0.0,12.9965543746948,4.02216053009033,8.29500007629395,4.31416654586792,3.0
+InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,13.1851243972778,0.0,474.577545166016,150.0,2.17015647888184,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,11.7744693756104,-0.0336307436227798,-0.00744553282856941,10.3320922851562,0.0,9.33209228515625,0.0,-0.000603174732532352,914.010009765625,0.0,8.33209228515625,0.0,7.33209180831909,10.0,7.8111743927002,5.02333450317383,10.0
+InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,3.0,2.38110160827637,,530.377807617188,97.0,2.43318581581116,4.58575630187988,18.4599990844727,0.609068870544434,0.300519555807114,0.751061797142029,12.5489377975464,-0.169532507658005,0.0200326517224312,12.3283681869507,5.0,15.3283681869507,,-0.0629015788435936,419.019989013672,0.0,16.9925518035889,0.0,11.4386529922485,4.13265323638916,7.04854726791382,3.46876192092896,1.9753086566925
+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%2C1-2H3,3.0,10.111554145813,,841.335021972656,303.0,3.5966112613678,8.7603759765625,35.5299987792969,0.423181384801865,0.436508595943451,0.515020430088043,19.3234062194824,-0.213224649429321,-0.0571882985532284,18.6604595184326,5.0,21.9925518035889,,0.15274803340435,1097.03002929688,1.0,24.0991134643555,1.0,20.6567363739014,9.0,10.5696802139282,6.0746898651123,5.44444465637207
+InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,309.586181640625,24.0,0.0,0.0,20.2299995422363,0.609867811203003,0.239392504096031,0.230508372187614,29.9127292633057,-0.0809684842824936,-0.111551217734814,11.1873044967651,0.0,36.3255653381348,3.0,0.0728234425187111,34.0400009155273,0.0,11.7959566116333,0.0,0.0,1.63265311717987,5.05600070953369,2.37062120437622,5.33333349227905
+InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,0.0,32.0300483703613,-294967296.0,0.0,0.0,38.3800010681152,0.0,0.00289858062751591,0.0,7.74374914169312,-0.00120552268344909,-0.000243767673964612,2.71997618675232,0.0,1.35998809337616,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,12.0,1.02456390857697,0.258198887109756,
+InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,4.0,0.5,,569.2880859375,134.0,0.70710676908493,5.11154460906982,88.5100021362305,0.71903783082962,0.183328747749329,0.770713925361633,18.592321395874,0.00673824455589056,-0.0202541593462229,16.8783264160156,5.0,24.2062301635742,,-0.0452435165643692,218.070007324219,0.0,25.8712196350098,0.0,22.5624942779541,4.67999982833862,7.12933444976807,3.55581760406494,2.75
+InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,6.08364343643188,0.0,348.385192871094,60.0,0.0,3.04182171821594,32.5900001525879,0.208113878965378,0.0232657622545958,0.238415777683258,9.13445663452148,0.0058974833227694,-0.0105061186477542,8.719651222229,1.0,9.66446208953857,0.0,-0.00612894864752889,305.019989013672,0.0,7.99655437469482,0.0,3.83036923408508,3.11111116409302,4.92996120452881,3.13071346282959,1.79999995231628
+InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,9.33325862884521,0.0,381.587432861328,96.0,2.07099652290344,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,9.35998821258545,-0.0120891109108925,-0.00252518872730434,8.16618537902832,0.0,7.16618537902832,0.0,-0.000196016044355929,657.010009765625,0.0,6.16618537902832,0.0,5.16618537902832,8.0,6.52709770202637,4.11535501480103,8.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,6.08364343643188,,310.962677001953,45.0,1.85053586959839,3.04182171821594,0.0,0.19245009124279,0.00145821506157517,0.16666667163372,7.0,-0.000488055811729282,-0.000225165713345632,7.0,5.0,8.0,,-1.5397899915115e-05,183.0,0.0,5.0,0.0,1.0,2.34375,4.38675117492676,2.41068363189697,1.5
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,3.53277564048767,,494.740112304688,103.0,0.854574024677277,5.77497339248657,52.8199996948242,0.247869700193405,0.187865033745766,0.320910006761551,12.9089260101318,-0.0881277248263359,0.00757989939302206,11.9965543746948,6.0,16.0482978820801,,-0.037441223859787,290.029998779297,1.0,12.3286466598511,0.0,10.7159271240234,4.13265323638916,6.15104198455811,3.21579432487488,3.26530623435974
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0,0.0,242.588073730469,19.0,0.0,1.0,0.0,0.595170080661774,0.152642473578453,0.0,28.1382598876953,-0.0496864542365074,-0.0685682073235512,9.85521221160889,0.0,17.5679664611816,3.0,0.0419334247708321,29.0300006866455,0.0,17.4255065917969,0.0,0.0,2.25,4.68613719940186,2.51933932304382,4.0
+InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.0,8.73702907562256,,493.571624755859,107.0,1.71464776992798,4.19535875320435,12.0299997329712,0.19500832259655,0.0671046748757362,0.227559179067612,10.3599882125854,-0.0422465465962887,0.00629425328224897,10.3323707580566,5.0,11.3323707580566,,0.00306864851154387,439.010009765625,0.0,9.33237075805664,0.0,6.33237028121948,4.76033067703247,6.30096483230591,3.67845058441162,3.11111116409302
+InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,9.65811824798584,0.0,447.205413818359,150.0,3.94930672645569,0.0,9.22999954223633,0.0,0.167645782232285,0.0,11.7744693756104,-0.0912995710968971,-0.00174603227060288,10.6641836166382,0.0,9.66418361663818,0.0,0.0073190163820982,914.010009765625,0.0,8.66418361663818,0.0,7.66418409347534,10.0,8.06510257720947,4.99156379699707,10.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,2.38110160827637,0.0,114.092819213867,24.0,1.65096366405487,0.0,20.2299995422363,0.0,0.127094745635986,0.0,5.77446889877319,-0.0700253546237946,-0.0161777287721634,4.33209180831909,0.0,3.33209204673767,0.0,0.0411044731736183,80.0100021362305,0.0,2.33209204673767,0.0,1.33209192752838,4.0,3.15432047843933,1.41978120803833,4.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.0,8.73702907562256,0.0,846.215026855469,194.0,1.07576775550842,11.1401453018188,41.8199996948242,0.570337891578674,0.27905410528183,0.765579283237457,16.9089260101318,-0.258491635322571,0.199997544288635,17.3286457061768,8.0,23.5455856323242,,-0.0879223123192787,519.030029296875,0.0,23.1587371826172,0.0,18.9928302764893,5.36507940292358,8.3441276550293,4.62404251098633,2.76543211936951
+InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,11.2405834197998,0.0,529.013122558594,169.0,3.70501327514648,2.12520051002502,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,12.7744693756104,-0.0234891343861818,-0.0351925380527973,11.3320922851562,1.0,11.6641836166382,0.0,-0.00172985868994147,957.010009765625,0.0,9.33209228515625,0.0,8.33209228515625,9.09090900421143,8.56510257720947,5.26478433609009,11.1111106872559
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,6.08364343643188,,338.915740966797,45.0,0.0,3.04182171821594,0.0,0.218217894434929,0.0253398139029741,0.188982233405113,14.7127532958984,-0.00822960771620274,-0.0041178073734045,8.95173740386963,6.0,11.9034748077393,,-0.000310150673612952,102.01000213623,0.0,8.90347480773926,0.0,2.95173740386963,2.34375,4.5206446647644,2.4776303768158,1.5
+InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,0.0,122.242790222168,19.0,1.41421353816986,1.0,20.2299995422363,0.0745356008410454,0.095205806195736,0.0,5.77446889877319,-0.0434895046055317,-0.0059764520265162,4.33209180831909,0.0,4.66418409347534,0.0,0.00186305318493396,80.0100021362305,0.0,2.33209204673767,0.0,0.0,2.25,3.10191416740417,1.41289937496185,4.0
+InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,2.0,3.30192732810974,,378.673126220703,58.0,0.0,5.65685415267944,20.2299995422363,0.304284185171127,0.0807017013430595,0.23998136818409,16.4872226715088,-0.0240483935922384,-0.00453288946300745,10.2838296890259,6.0,14.5676584243774,,-0.00238370569422841,113.019996643066,0.0,11.5676584243774,0.0,4.28382921218872,2.51999998092651,4.89050817489624,2.61192059516907,1.79999995231628
+InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,3.0,2.24957680702209,,799.453247070312,150.0,2.05947661399841,8.44337368011475,35.5299987792969,0.704970896244049,0.473629713058472,0.901198387145996,59.5814971923828,-0.19696044921875,-0.0542182065546513,21.3131351470947,6.0,25.645227432251,,-0.0359604172408581,443.040008544922,0.0,35.8392944335938,0.0,31.0723724365234,5.77777767181396,9.62786388397217,5.15918636322021,2.99432897567749
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,1.65096366405487,,470.634307861328,123.0,0.0,5.85380077362061,88.5100021362305,0.582990348339081,0.184647783637047,0.629416704177856,17.592321395874,0.0116413980722427,-0.0213262028992176,15.8783264160156,6.0,22.2062301635742,,-0.0469178855419159,133.070007324219,0.0,22.5391273498535,0.0,19.2301235198975,4.48148155212402,5.72950744628906,3.02432322502136,2.72108840942383
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,4.0,1.0,0.0,703.504028320312,76.0,0.0,4.29827976226807,26.0200004577637,1.41554462909698,0.107515439391136,1.46738290786743,33.4982490539551,-0.0102050108835101,-0.0552142076194286,16.0213966369629,6.0,26.0427951812744,,-0.00278427987359464,106.040000915527,0.0,43.9105758666992,0.0,22.1764240264893,2.93877553939819,7.1337308883667,3.6501989364624,1.55017304420471
+InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0,2.38110160827637,0.0,449.521942138672,58.0,1.94416129589081,2.94168281555176,22.0,0.953956961631775,0.264785915613174,1.18461942672729,10.1344566345215,-0.10978601872921,-0.0798972621560097,9.83064746856689,3.0,13.1627397537231,0.0,0.099812276661396,289.019989013672,1.0,10.0517435073853,2.0,6.99627590179443,2.72222232818604,5.97716236114502,3.51816773414612,1.4693877696991
+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%2C1-3H3,2.0,4.34811925888062,,1098.20812988281,274.0,3.89898109436035,5.46568870544434,105.870002746582,1.96782827377319,0.48147913813591,2.76574087142944,39.0037956237793,-0.354701012372971,0.282626092433929,38.0829467773438,6.0,44.0612449645996,,-0.184891670942307,919.070007324219,0.0,41.9852027893066,0.0,38.1596183776855,7.55555534362793,12.7901029586792,8.95805168151855,5.26748991012573
+InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0,0.0,0.0,452.586364746094,67.0,0.0,0.0,59.939998626709,0.734001040458679,0.134244427084923,0.551335453987122,10.4399518966675,-0.0848964154720306,-0.00606157071888447,10.1909141540527,0.0,14.077075958252,0.0,0.0382755063474178,369.040008544922,0.0,11.5509023666382,0.0,4.4985556602478,2.72222232818604,5.654700756073,3.06538414955139,1.70414197444916
+InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0,1.65096366405487,0.0,484.582885742188,58.0,0.0,4.24264049530029,35.8800010681152,0.809365212917328,0.114943027496338,0.658991515636444,51.9780654907227,-0.0504700802266598,-0.00440049171447754,14.1512308120728,0.0,22.1638946533203,0.0,0.0117171900346875,233.029998779297,1.0,19.9094829559326,0.0,7.81886053085327,2.51999998092651,6.16263151168823,3.65749669075012,1.79999995231628
+InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0,11.2405834197998,0.0,416.454711914062,122.0,2.12520051002502,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,10.7744693756104,-0.0336307436227798,-0.00744553282856941,9.33209228515625,0.0,8.33209228515625,0.0,-0.000603174732532352,751.010009765625,0.0,7.33209180831909,0.0,6.33209180831909,9.0,7.1040678024292,4.52333450317383,9.14285755157471
+InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,0.0,1.0,389.071472167969,63.0,1.80720400810242,1.41421353816986,20.3099994659424,0.762503206729889,0.217788726091385,0.622258186340332,10.1344566345215,-0.0859978199005127,-0.0219308920204639,8.83064746856689,1.0,10.8303689956665,0.0,-0.0502094328403473,457.019989013672,0.0,8.99655437469482,0.0,6.719651222229,3.92000007629395,6.6399188041687,3.18905282020569,4.5
+InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,8.56995296478271,1.0,638.489807128906,101.0,3.93623065948486,4.02643537521362,3.24000000953674,0.80592143535614,0.0899687558412552,1.25776946544647,11.3599882125854,-0.0506680272519588,-0.00511300191283226,11.498556137085,0.0,13.664740562439,0.0,0.00875420309603214,914.010009765625,0.0,13.3323707580566,0.0,10.1661853790283,4.79289960861206,7.97431135177612,5.12136459350586,2.5
+InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,2.0,6.86171770095825,,446.05419921875,70.0,0.0,6.6689920425415,9.22999954223633,0.383061289787292,0.145050957798958,0.517322719097137,9.77446937561035,-0.0684775412082672,-0.00928083527833223,10.6641836166382,5.0,13.9962759017944,,0.00477154599502683,252.009994506836,0.0,9.66418361663818,0.0,4.33209180831909,2.31952667236328,5.13186311721802,3.17370295524597,0.996539771556854
+InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,1.0,0.0,192.582672119141,47.0,1.80720400810242,0.81649661064148,26.2999992370605,0.0589255653321743,0.270854920148849,0.0416666679084301,8.54893779754639,-0.165354937314987,0.0505950078368187,6.99627590179443,0.0,7.77074480056763,0.0,-0.0157460998743773,214.020004272461,1.0,4.66418409347534,0.0,3.33209204673767,4.16666650772095,4.73071002960205,2.40403032302856,6.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0,2.40685200691223,0.0,577.820068359375,74.0,2.87443280220032,0.0,50.5999984741211,0.0,0.0232434086501598,0.0,20.2555065155029,-0.0027900175191462,-0.013208587653935,16.4673233032227,0.0,12.6791410446167,0.0,0.00250104675069451,385.019989013672,0.0,11.6791410446167,0.0,7.33957052230835,7.0,6.94842290878296,5.03687238693237,7.19999980926514
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,0.5,,646.325500488281,76.0,0.0,5.11154460906982,20.2299995422363,0.854016959667206,0.150273352861404,1.26715743541718,33.9127311706543,-0.0175785459578037,-0.0557856149971485,16.1873035430908,6.0,26.3746089935303,,-0.0263081453740597,79.0400009155273,0.0,31.2385787963867,0.0,36.3255653381348,2.93877553939819,7.00359439849854,3.57914757728577,1.75
+InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0,6.37712240219116,1.0,483.272918701172,81.0,5.90777826309204,0.0,3.24000000953674,0.335410207509995,0.0909432992339134,0.572580993175507,10.3599882125854,-0.0555074475705624,0.00213920301757753,9.49855613708496,0.0,9.49855613708496,0.0,0.00629388960078359,810.010009765625,0.0,9.49855613708496,0.0,9.0,7.11111116409302,7.68985414505005,4.57000350952148,5.53086423873901
+InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0,0.0,3.0,858.004821777344,137.0,0.877205312252045,1.51967132091522,96.9800033569336,1.49874663352966,0.551406621932983,2.02638673782349,16.9888896942139,-0.443573385477066,0.351125091314316,17.4922218322754,0.0,26.9033813476562,0.0,-0.271142333745956,659.059997558594,1.0,30.0937538146973,0.0,23.7882423400879,3.53875231742859,8.51994514465332,4.51757192611694,1.45454549789429
+InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,198.248840332031,-589934592.0,0.0,0.0,0.0,0.0,0.116607010364532,0.0,14.0727415084839,-0.0932856053113937,0.0349821038544178,4.66474103927612,0.0,6.0,0.0,0.0,226.020004272461,0.0,0.0,0.0,0.0,2.22222232818604,5.707106590271,2.82842707633972,
+InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,1.0,7.73231601715088,,513.306396484375,92.0,2.92173647880554,3.96540641784668,3.24000000953674,0.346901267766953,0.0972814038395882,0.466692626476288,10.3599882125854,-0.0751176849007607,0.0271169319748878,10.498556137085,5.0,12.1661853790283,,0.000362943188520148,439.010009765625,0.0,9.33237075805664,0.0,7.33237028121948,4.0,6.54107189178467,3.47489190101624,3.11111116409302
+InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0,0.0,0.0,357.204193115234,51.0,0.0,0.0,26.0300006866455,0.749707400798798,0.220897287130356,0.839221060276031,9.13445663452148,-0.134950071573257,0.0118523733690381,8.99655437469482,0.0,13.0482978820801,0.0,0.00971398036926985,385.019989013672,0.0,7.49827718734741,0.0,2.0,2.08264470100403,5.64029932022095,3.11413884162903,1.25
+InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,2.0,13.9110145568848,0.0,759.986145019531,212.0,0.0,8.9230842590332,25.7800006866455,0.438832193613052,0.160034164786339,0.47606697678566,14.7199764251709,-0.0904961451888084,-0.00247432687319815,15.664740562439,4.0,18.6647415161133,0.0,0.0302389040589333,547.02001953125,4.0,15.3323707580566,0.0,10.3323707580566,5.77777767181396,7.92744302749634,4.72793626785278,3.59183669090271
+InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0,1.0,0.0,333.966094970703,74.0,1.96925938129425,1.3731781244278,26.2999992370605,0.244929805397987,0.273704469203949,0.118337497115135,10.5489377975464,-0.19878126680851,0.113978303968906,8.99627590179443,1.0,10.7707452774048,0.0,-0.0573704764246941,252.020004272461,3.0,9.99255180358887,1.0,5.33209180831909,4.83950614929199,5.51516723632812,2.61697340011597,4.5
+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%2Fs1,3.0,9.12534141540527,0.0,1862.19128417969,354.0,7.41192483901978,16.7050762176514,37.2999992370605,4.37739562988281,0.195466756820679,6.95962905883789,23.5489387512207,-0.114227257668972,0.0304748676717281,24.6641845703125,8.0,39.4386520385742,0.0,-0.0204918440431356,1654.02001953125,1.0,46.9925537109375,5.0,41.9925537109375,5.81717443466187,14.2777471542358,8.65539932250977,2.60631012916565
+InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0,3.30192732810974,1.0,310.783996582031,45.0,1.63299322128296,0.0,15.2700004577637,0.31622776389122,0.165817841887474,0.269917279481888,7.71997594833374,-0.0994803160429,-0.0603664331138134,7.83092641830444,0.0,8.66474056243896,0.0,0.0962349399924278,319.019989013672,0.0,5.35998821258545,0.0,1.16618525981903,2.34375,4.7756404876709,2.78677582740784,1.5
+InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,1.0,0.0,90.9452667236328,14.0,1.41421353816986,0.0,20.2299995422363,0.0,0.0901474505662918,0.0,4.77446889877319,-0.0430506281554699,-0.00249569374136627,3.33209204673767,1.0,2.33209204673767,0.0,0.000472597486805171,69.0100021362305,1.0,1.33209192752838,1.0,0.0,3.0,2.43877744674683,1.13272440433502,4.0
+InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,5.08567523956299,0.0,299.38720703125,60.0,0.0,3.04182171821594,36.6800003051758,0.103403113782406,0.1856579631567,0.097883053123951,8.7199764251709,-0.0695958957076073,-0.0700141191482544,8.49855613708496,4.0,9.66474056243896,0.0,0.0748677253723145,88.0199966430664,1.0,7.69235849380493,0.0,3.33237051963806,3.11111116409302,4.20382833480835,2.24408769607544,1.79999995231628
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.0,7.73231601715088,,330.808288574219,60.0,0.0,3.96540641784668,17.0699996948242,0.150394827127457,0.137378633022308,0.14158596098423,8.77446937561035,-0.0562431924045086,-0.0104927495121956,8.33209228515625,5.0,9.33209228515625,,-0.00188819470349699,140.009994506836,1.0,7.66418409347534,1.0,3.66418385505676,3.11111116409302,4.37234973907471,2.43506097793579,1.79999995231628
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0,0.0,1.0,965.32421875,142.0,1.31037068367004,1.76976454257965,52.5699996948242,2.21879625320435,0.38096958398819,2.41852307319641,59.5270042419434,-0.254723221063614,0.146929457783699,21.1477851867676,0.0,34.4887542724609,0.0,-0.106204174458981,779.049987792969,1.0,52.6884498596191,0.0,34.456485748291,4.67999982833862,10.2831439971924,5.80563545227051,2.34319519996643
+InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,0.0,0.0,255.653747558594,38.0,1.5,2.0,17.0699996948242,0.287457466125488,0.121032923460007,0.45412415266037,7.77446889877319,-0.0235174670815468,-0.035226259380579,6.33209180831909,1.0,7.66418409347534,0.0,-0.00155618379358202,282.010009765625,0.0,4.33209180831909,0.0,4.66418409347534,3.06122446060181,5.19270515441895,2.62062644958496,6.0
+InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,1.0,3.96540641784668,1.0,420.442443847656,69.0,2.03253102302551,2.14913988113403,16.1299991607666,0.411236166954041,0.153064250946045,0.323338985443115,9.7199764251709,-0.118061363697052,0.080870471894741,9.8309259414673,3.0,11.8585433959961,0.0,-0.0583683587610722,289.019989013672,2.0,9.8309259414673,0.0,5.16618537902832,3.23966932296753,5.70382833480835,2.88851475715637,2.0
+InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,4.0,8.5731258392334,0.0,1021.55822753906,232.0,0.0,14.7861557006836,43.0900001525879,0.832473039627075,0.166648954153061,0.920912444591522,24.8472099304199,-0.048370897769928,-0.0148881059139967,19.4500141143799,11.0,27.9000301361084,,-0.029113482683897,489.029998779297,0.0,28.7303981781006,0.0,22.1659412384033,5.55765581130981,9.23829460144043,5.20846366882324,3.02972650527954
+InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,1.0,6.08364343643188,,408.408355712891,69.0,1.34123075008392,4.74510288238525,17.0699996948242,0.331430196762085,0.123175352811813,0.286883473396301,9.77446937561035,-0.0308603160083294,-0.0294300224632025,9.33209228515625,6.0,11.6641836166382,,-0.00125173502601683,217.009994506836,0.0,9.66418361663818,0.0,5.66418409347534,3.23966932296753,5.29499959945679,2.86480784416199,2.0
+InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.12046384811401,0.0,510.113861083984,96.0,3.65134453773499,0.0,25.2999992370605,0.0,0.0265686046332121,0.0,15.1277532577515,-0.0147832706570625,0.000150809966726229,11.3395700454712,0.0,10.3395700454712,0.0,0.00109141739085317,604.010009765625,0.0,9.33957004547119,0.0,8.33957004547119,8.0,7.46738576889038,5.14626455307007,8.0
+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%2Fs1,0.0,1.65096366405487,0.0,778.283996582031,73.0,3.13824582099915,3.96540641784668,20.2299995422363,4.79972982406616,0.0751043036580086,6.45046854019165,11.7744693756104,-0.0243192762136459,-0.0110853081569076,12.3320922851562,0.0,21.6641845703125,0.0,-0.00206686905585229,790.010009765625,0.0,20.3283672332764,0.0,3.99627590179443,1.83673465251923,7.7232346534729,4.66384744644165,0.665972948074341
+InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,1.65096366405487,0.0,251.056671142578,45.0,2.80396580696106,2.38110160827637,17.0699996948242,0.262891709804535,0.130912274122238,0.234708055853844,7.77446889877319,-0.045258566737175,-0.0154181504622102,6.33209180831909,0.0,6.33209180831909,0.0,-0.00464252661913633,282.010009765625,1.0,5.66418409347534,1.0,3.33209204673767,4.16666650772095,4.97716236114502,2.76174092292786,3.83999991416931
+InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.12046384811401,0.0,334.455200195312,96.0,3.65134453773499,0.0,9.22999954223633,0.0,0.167645782232285,0.0,9.77446937561035,-0.0912995636463165,-0.00174596952274442,8.66418361663818,0.0,7.66418409347534,0.0,0.00731924269348383,604.010009765625,0.0,6.66418409347534,0.0,5.66418409347534,8.0,6.65088891983032,3.99156379699707,8.0
+InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,2.0,3.96540641784668,,519.834899902344,89.0,1.01626551151276,5.55315780639648,53.310001373291,0.397810816764832,0.252073884010315,0.473013758659363,12.9089260101318,-0.132884666323662,0.0142612354829907,12.1624612808228,5.0,15.7159271240234,,-0.0860000774264336,290.029998779297,1.0,15.9928302764893,0.0,13.6565818786621,4.13265323638916,6.16486310958862,3.16332960128784,2.21453285217285
+InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,2.0,7.53310680389404,,735.133911132812,140.0,3.99947214126587,6.63657808303833,23.4699993133545,0.68522834777832,0.172242477536201,0.902071118354797,14.1344566345215,-0.0761149302124977,-0.0692334845662117,13.8306474685669,5.0,16.9968338012695,,0.0893884524703026,744.02001953125,0.0,16.885835647583,0.0,14.9965543746948,5.671875,8.3251485824585,4.70076417922974,3.32409977912903
+InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,270.68994140625,12.0,0.0,0.0,0.0,0.0,0.121291056275368,0.0,28.1382598876953,-0.0756512582302094,0.0150057300925255,9.85521221160889,0.0,34.9934730529785,3.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,1.0,4.90168046951294,2.20084023475647,
+InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,3.0,11.3306121826172,0.0,716.460205078125,206.0,0.0,10.1704950332642,29.4599990844727,0.311242520809174,0.172237411141396,0.355018734931946,15.5489377975464,-0.0663317292928696,-0.0176437012851238,15.9962759017944,12.0,20.9925518035889,,-0.00477019511163235,443.019989013672,0.0,17.9925518035889,0.0,11.9962759017944,5.18559551239014,7.55161428451538,4.36390590667725,3.27272725105286
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,6.08364343643188,0.0,282.326141357422,45.0,0.0,3.04182171821594,17.0699996948242,0.144337564706802,0.119860500097275,0.153093114495277,7.77446889877319,-0.0240863692015409,-0.0319590643048286,7.33209180831909,1.0,8.66418361663818,0.0,-0.00359773938544095,247.009994506836,0.0,5.66418409347534,0.0,1.33209192752838,2.34375,4.44378232955933,2.91123104095459,1.5
+InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,5.67623996734619,0.0,341.545989990234,54.0,1.91925978660583,0.0,0.0,0.0,0.0292395427823067,0.0,50.2580909729004,-0.011964843608439,-0.0024591232649982,11.6526756286621,0.0,10.6526756286621,0.0,-0.000189749858691357,319.010009765625,0.0,9.6526756286621,0.0,8.65267562866211,6.0,6.49949502944946,4.09583711624146,6.0
+InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,313.605926513672,56.0,2.44948983192444,2.82842707633972,17.0699996948242,0.39073720574379,0.121041633188725,0.203263133764267,8.77446937561035,-0.0234892535954714,-0.0351933613419533,7.33209180831909,1.0,8.66418361663818,0.0,-0.00173097860533744,385.010009765625,0.0,5.33209180831909,0.0,4.33209180831909,3.9375,5.8998122215271,3.12062644958496,7.19999980926514
+InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0,4.61053943634033,1.0,496.725036621094,111.0,4.78212213516235,1.83548891544342,20.3099994659424,0.530093252658844,0.212510138750076,0.532946407794952,12.1344566345215,-0.0764127895236015,-0.0299161802977324,10.8306474685669,1.0,12.1627397537231,0.0,-0.00386526179499924,731.02001953125,0.0,10.4982776641846,0.0,8.49827766418457,6.69421482086182,7.89099597930908,4.42057418823242,6.40000009536743
+InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,2.0,16.5537014007568,,820.332092285156,273.0,2.23610019683838,7.18781900405884,26.0200004577637,0.33052721619606,0.0165861845016479,0.35010626912117,15.3599882125854,-0.00550848431885242,-0.00387956574559212,15.1661853790283,5.0,17.3323707580566,,-0.00030823505949229,1234.01000976562,0.0,15.3323707580566,0.0,11.1661853790283,8.18685150146484,9.83649921417236,6.17070245742798,6.22222232818604
+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.%2Fs1,4.0,0.0,4.0,5343.99609375,-1143986304.0,0.0,0.0,148.539993286133,8.25155353546143,1.19096875190735,15.6456003189087,68.7634582519531,-0.702683985233307,0.162173941731453,80.2123718261719,2.0,119.401817321777,0.0,-0.262272655963898,9574.1298828125,2.0,133.972991943359,2.0,134.684097290039,13.0046300888062,31.0321674346924,20.9841041564941,5.05245685577393
+InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,4.0,1.14471423625946,,663.767517089844,152.0,2.30937933921814,7.30836629867554,44.7599983215332,0.607180893421173,0.600448369979858,0.750502824783325,17.0978755950928,-0.300472497940063,-0.0339058563113213,16.3246440887451,5.0,20.3246440887451,,0.000696917471941561,494.040008544922,1.0,24.7632961273193,1.0,22.2056732177734,5.77777767181396,8.36504364013672,4.01619529724121,2.75
+InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0,13.1851243972778,0.0,444.345703125,150.0,2.17015647888184,0.0,20.2299995422363,0.0,0.125168293714523,0.0,11.7744693756104,-0.0677591934800148,-0.0168351531028748,10.3320922851562,0.0,9.33209228515625,0.0,0.0368786603212357,674.010009765625,0.0,8.33209228515625,0.0,7.33209180831909,10.0,7.3969612121582,4.48044109344482,10.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,2.0,4.75757694244385,0.0,771.171447753906,210.0,2.58189058303833,9.16719913482666,52.5999984741211,0.505391359329224,0.545748293399811,0.676681220531464,19.0978755950928,-0.363224506378174,0.191436752676964,17.9925518035889,4.0,23.5414905548096,,-0.029384208843112,660.039978027344,2.0,25.3209190368652,0.0,26.6492881774902,7.34999990463257,9.35660743713379,5.13541078567505,4.07679986953735
+InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.0,3.96540641784668,,324.683258056641,54.0,1.3731781244278,4.29827976226807,0.0,0.33876970410347,0.0626605227589607,0.261886119842529,9.50204372406006,-0.022828945890069,-0.00256338645704091,8.58178520202637,5.0,11.1635704040527,,-0.00605414807796478,169.009994506836,0.0,9.7453556060791,0.0,2.58178520202637,2.51999998092651,4.68736553192139,2.51633238792419,1.48760330677032
+InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,3.0,1.65096366405487,,547.055541992188,67.0,0.0,5.85380077362061,26.0200004577637,0.840126872062683,0.0720637887716293,0.679434299468994,24.7854957580566,-0.0133148869499564,-0.0218607503920794,13.0696601867676,6.0,20.1393203735352,,-0.00464119203388691,124.029998779297,0.0,25.8520736694336,0.0,10.5119323730469,2.72222232818604,6.07718801498413,3.1606023311615,1.70414197444916
+InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,3.0,1.65096366405487,,647.56201171875,123.0,0.908560276031494,7.06555128097534,51.2099990844727,0.822749376296997,0.214866414666176,0.799265623092651,23.3961486816406,-0.0242531280964613,-0.050526425242424,16.5569458007812,6.0,24.3386821746826,,-0.0147460093721747,205.050003051758,0.0,26.6706695556641,0.0,24.1406307220459,4.48148155212402,7.53790283203125,3.84785985946655,2.72108840942383
+InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,3.0,1.65096366405487,0.0,508.920440673828,123.0,0.0,5.85380077362061,94.3000030517578,0.517350554466248,0.13884799182415,0.506253242492676,17.1778411865234,0.0146657396107912,-0.0127670802175999,15.7124195098877,6.0,21.874418258667,,-0.0305482391268015,168.070007324219,0.0,22.0138359069824,0.0,18.6222114562988,4.48148155212402,6.33682155609131,3.20421934127808,2.72108840942383
+InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,0.0,0.0,63.1689567565918,24.0,0.0,0.0,20.2299995422363,0.067763090133667,0.392981857061386,0.00853734742850065,11.2806015014648,-0.152863025665283,-0.149634882807732,7.07744741439819,0.0,13.5835800170898,0.0,0.106006979942322,34.0400009155273,0.0,6.32124996185303,0.0,0.0,1.63265311717987,2.7882137298584,1.23672783374786,5.33333349227905
+InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0,0.333333343267441,0.0,286.128723144531,74.0,1.59054148197174,2.37841415405273,46.5299987792969,0.142576977610588,0.364665746688843,0.0809659138321877,11.3234071731567,-0.197417542338371,-0.0012507796054706,9.32836818695068,1.0,11.434928894043,0.0,0.0691153258085251,252.029998779297,2.0,9.10283660888672,1.0,5.66418409347534,4.83950614929199,5.3326244354248,2.63764429092407,5.87755107879639
+InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0,11.2405834197998,0.0,439.604064941406,122.0,2.12520051002502,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,10.3599882125854,-0.0120891109108925,-0.00252518872730434,9.16618537902832,0.0,8.16618537902832,0.0,-0.000196016044355929,810.010009765625,0.0,7.16618537902832,0.0,6.16618537902832,9.0,7.23420429229736,4.61535501480103,9.14285755157471
+InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,6.0,0.0,0.0,394.074005126953,117.0,0.0,2.62074136734009,17.0699996948242,0.589825451374054,0.530645072460175,0.608447432518005,21.284688949585,-0.0486977845430374,-0.115525901317596,16.2410182952881,5.0,25.1499423980713,,-0.193730890750885,40.060001373291,1.0,36.6537818908691,1.0,28.9590225219727,4.02216053009033,5.87542104721069,2.96928858757019,1.77514791488647
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,5.67623996734619,0.0,233.709915161133,54.0,1.91925978660583,0.0,17.0699996948242,0.0,0.132066652178764,0.0,7.77446889877319,-0.0442661456763744,-0.0192883871495724,6.33209180831909,0.0,5.33209180831909,0.0,-0.00233784900046885,282.010009765625,1.0,4.33209180831909,1.0,3.33209204673767,6.0,4.81402587890625,2.85105729103088,6.0
+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%29,3.0,3.14734530448914,0.0,902.191467285156,208.0,2.70229744911194,6.85405731201172,51.0499992370605,1.08976674079895,0.422109037637711,1.63325119018555,18.6833953857422,-0.309886932373047,0.124199606478214,18.9928302764893,5.0,29.2060451507568,,0.0409429334104061,784.039978027344,0.0,25.2652988433838,0.0,21.6570148468018,4.7039999961853,9.65008163452148,5.16204738616943,2.83111119270325
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,0.0,184.655426025391,29.0,1.41421353816986,1.0,32.5900001525879,0.228824555873871,0.0238622296601534,0.0707106813788414,7.13445711135864,0.00603731954470277,-0.0113967172801495,5.719651222229,1.0,5.66446256637573,0.0,-0.00616778479889035,166.020004272461,0.0,4.8303689956665,0.0,1.33209192752838,3.20000004768372,4.10153388977051,1.98426699638367,3.0
+InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,2.0,3.30192732810974,,425.904693603516,100.0,2.30940103530884,5.65685415267944,18.4599990844727,0.293217599391937,0.300861477851868,0.281063169240952,11.5489377975464,-0.169206961989403,0.0110401967540383,11.3283681869507,6.0,13.3283681869507,,-0.00510398484766483,310.019989013672,0.0,12.3283681869507,0.0,6.66418409347534,4.0,6.1258978843689,3.04611206054688,2.28571438789368
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,39.1578178405762,6.0,1.0,0.0,17.0699996948242,0.0,0.133489936590195,0.0,3.77446913719177,-0.0432371459901333,-0.0235078223049641,2.33209204673767,0.0,1.33209192752838,0.0,0.0,30.0100002288818,1.0,0.0,1.0,0.0,2.0,1.98559856414795,0.813052535057068,0.0
+InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,2.0,4.74510288238525,0.0,594.426696777344,83.0,1.45452690124512,7.38313722610474,12.8900003433228,0.778156936168671,0.0510554276406765,1.02590227127075,10.3599882125854,-0.0239434111863375,-0.00264249811880291,11.3323707580566,5.0,15.498556137085,,0.000813149963505566,394.010009765625,0.0,12.498556137085,0.0,6.16618537902832,2.55999994277954,6.09385824203491,3.70517730712891,1.12000000476837
+InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,1.0,0.0,121.218475341797,24.0,0.81649661064148,0.0,35.25,0.0,0.215468630194664,0.0,6.13445711135864,-0.112928450107574,-0.0419638343155384,4.8303689956665,0.0,3.49827718734741,0.0,0.0695609524846077,149.020004272461,0.0,2.55346608161926,0.0,1.16618525981903,4.0,3.3998122215271,1.60517168045044,4.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0,6.08364343643188,,452.774993896484,69.0,2.68246150016785,3.04182171821594,3.24000000953674,0.493336379528046,0.0815154314041138,0.395739376544952,9.35998821258545,-0.055240448564291,0.010354689322412,9.49855613708496,6.0,11.3323707580566,,0.00376169686205685,328.010009765625,0.0,9.33237075805664,0.0,5.16618537902832,3.23966932296753,5.83396482467651,3.02871751785278,2.0
+InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,2.0,1.0,0.0,268.96923828125,42.0,1.63299322128296,2.82842707633972,13.1400003433228,0.253933906555176,0.159664884209633,0.321975260972977,7.77446889877319,-0.0666401013731956,-0.0237717218697071,7.66418409347534,0.0,10.3283681869507,0.0,0.00953202974051237,183.009994506836,0.0,4.0,0.0,1.0,1.85185182094574,4.56294870376587,2.31893181800842,1.1851851940155
+InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.0,10.6222019195557,0.0,835.916625976562,114.0,0.0,14.9869928359985,0.0,0.878597140312195,0.00296517228707671,1.45561730861664,12.0,0.000119040858407971,-0.00150048302020878,14.0,6.0,20.0,0.0,-0.000113204187073279,444.0,0.0,18.0,0.0,12.0,2.75,6.87831497192383,4.44514083862305,1.07015454769135
+InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,0.0,0.0,248.885238647461,24.0,1.5,0.0,26.0200004577637,0.61237245798111,0.0295112244784832,0.20412415266037,6.35998821258545,-0.0123355714604259,-0.0018344153650105,5.16618537902832,0.0,7.16618537902832,0.0,-0.000585625995881855,294.010009765625,0.0,3.4985556602478,0.0,0.0,1.63265311717987,4.78445720672607,2.26180171966553,5.33333349227905
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,3.0,1.65096366405487,,439.542633056641,67.0,2.33481526374817,5.85380077362061,20.2299995422363,0.538695514202118,0.0558958910405636,0.553166747093201,9.77446937561035,-0.0208174660801888,-0.00371043826453388,9.33209228515625,4.0,12.6641836166382,,-0.00659563671797514,289.010009765625,0.0,10.9962759017944,0.0,4.33209180831909,2.72222232818604,5.67926454544067,2.96164059638977,1.70414197444916
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,218.053359985352,19.0,0.5,1.0,0.0,0.524890661239624,0.0941488593816757,0.0,20.4255065917969,-0.0215894691646099,-0.0465281717479229,7.90347480773926,0.0,9.85521221160889,2.0,0.0210432112216949,80.0199966430664,0.0,11.6644906997681,0.0,0.0,2.25,4.55224370956421,2.44203591346741,4.0
+InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,1.0,3.30192732810974,0.0,286.418701171875,45.0,1.63299322128296,2.82842707633972,12.8900003433228,0.19245009124279,0.0800170823931694,0.141621857881546,7.35998821258545,-0.0457325652241707,-0.000653120339848101,7.33237028121948,2.0,8.33237075805664,0.0,0.0139208091422915,154.009994506836,2.0,5.16618537902832,0.0,1.16618525981903,2.34375,4.25661468505859,2.26041460037231,1.5
+InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,3.96540641784668,0.0,136.854614257812,38.0,0.0,0.0,40.4599990844727,0.0,0.222211331129074,0.0,7.54893827438354,-0.129923298954964,-0.0055545661598444,5.66418409347534,0.0,4.66418409347534,0.0,0.0879452005028725,91.0199966430664,0.0,3.66418385505676,0.0,2.66418385505676,5.0,3.30864071846008,1.58956229686737,5.33333349227905
+InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,1.0,0.0,184.660980224609,31.0,2.14913988113403,1.41421353816986,17.0699996948242,0.102062076330185,0.121041670441628,0.102062076330185,6.77446889877319,-0.0234890133142471,-0.0351916886866093,5.33209180831909,1.0,5.66418409347534,0.0,-0.00172868056688458,195.009994506836,0.0,3.33209204673767,0.0,2.33209204673767,3.20000004768372,4.32246208190918,2.26478433609009,5.33333349227905
+InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,2.0,4.88359355926514,,559.388549804688,113.0,2.58640933036804,6.59753942489624,20.3099994659424,0.64373117685318,0.218906715512276,0.52207362651825,12.1344566345215,-0.111241914331913,0.00141615828033537,11.8306474685669,5.0,14.6644620895386,,0.00654703052714467,374.019989013672,1.0,13.9965543746948,1.0,8.8303689956665,4.13265323638916,6.74221324920654,3.46377849578857,2.5
+InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,0.0,0.0,131.132263183594,57.0,0.0,0.0,20.2299995422363,0.380759596824646,0.700770199298859,0.252803862094879,19.7867336273193,-0.209085613489151,-0.163278713822365,12.8228025436401,0.0,28.1671600341797,0.0,-0.229183882474899,31.0699996948242,0.0,22.1332111358643,0.0,22.5183963775635,2.55999994277954,4.29235076904297,1.96944260597229,3.11111116409302
+InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,2.0,3.96540641784668,,1287.28576660156,98.0,0.0,6.87156677246094,0.0,3.34250426292419,0.128229409456253,3.76210188865662,185.032363891602,-0.0819448977708817,0.0216234512627125,34.6107025146484,4.0,125.126884460449,,0.0366938784718513,192.039993286133,0.0,61.2214050292969,0.0,81.8321075439453,4.296875,12.3199453353882,6.94027423858643,2.49307489395142
+InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,1.0,6.94562911987305,,567.588928222656,129.0,1.24381601810455,7.42840480804443,34.1399993896484,0.380757808685303,0.256491959095001,0.426263362169266,13.5489377975464,-0.0358455255627632,-0.0673552751541138,12.6641836166382,7.0,16.3283672332764,,-0.0819917395710945,352.019989013672,0.0,14.3283681869507,0.0,13.1028366088867,4.88888883590698,6.91035461425781,3.776038646698,3.515625
+InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,2.0,3.96540641784668,,420.462036132812,54.0,0.0,4.29827976226807,26.0200004577637,0.474189519882202,0.0446741841733456,0.35610568523407,16.0727424621582,-0.00941025465726852,-0.0216286946088076,10.1179227828979,6.0,14.2358455657959,,0.00899337232112885,140.020004272461,0.0,14.6781177520752,0.0,4.11792278289795,2.51999998092651,5.0206446647644,2.68297219276428,1.48760330677032
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,5.0,0.0,0.0,816.74267578125,89.0,0.0,3.04182171821594,20.2299995422363,1.80107724666595,0.185866162180901,2.0223650932312,42.6254844665527,-0.0116745391860604,-0.0748303830623627,19.1390419006348,6.0,32.2780838012695,,-0.04653699696064,59.0499992370605,0.0,59.3483276367188,0.0,38.4285202026367,3.1640625,8.06013774871826,4.06874370574951,1.60000002384186
+InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,7.32539033889771,2.0,427.7392578125,54.0,0.0,0.0,6.48000001907349,0.670820415019989,0.193961963057518,0.774341642856598,8.7199764251709,-0.121226221323013,-0.096980981528759,9.99711132049561,0.0,12.9971113204956,0.0,0.121226221323013,385.019989013672,0.0,7.35998821258545,0.0,0.0,1.75,5.1370677947998,3.39736652374268,0.800000011920929
+InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,5.0,0.0,0.0,870.779846191406,141.0,0.0,3.04182171821594,68.2799987792969,1.28204202651978,0.230233624577522,2.11044883728027,41.956111907959,0.044019591063261,-0.0371074005961418,23.4014472961426,6.0,37.2524719238281,,-0.178449273109436,46.0900001525879,0.0,49.8009910583496,0.0,80.798454284668,4.88842964172363,9.00645065307617,4.45570087432861,2.57142853736877
+InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,2.0,17.7703399658203,,1149.38122558594,263.0,0.0,8.5883092880249,36.2799987792969,0.653543412685394,0.097083754837513,0.948285043239594,22.9022216796875,-0.00285434722900391,-0.0494074895977974,22.8959693908691,10.0,25.0037536621094,,0.00151879992336035,721.02001953125,0.0,25.3433246612549,0.0,23.0075092315674,6.66666650772095,9.46307468414307,6.10874891281128,4.42361116409302
+InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,3.0,1.65096366405487,,689.514099121094,110.0,0.608220219612122,6.6689920425415,26.2999992370605,0.77947860956192,0.335371613502502,0.866591334342957,28.9744453430176,-0.202686637639999,0.118386186659336,16.8997497558594,5.0,25.2456016540527,,-0.113509379327297,192.039993286133,1.0,27.4191474914551,0.0,25.0475521087646,4.296875,7.81633424758911,3.93842387199402,2.49307489395142
+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%2C1-3H3,3.0,6.41050004959106,,1180.94067382812,199.0,5.12322807312012,11.7720756530762,29.5400009155273,1.07702970504761,0.433464467525482,1.65428960323334,27.6216793060303,-0.272866606712341,0.0924912318587303,21.446569442749,4.0,26.8893165588379,,-0.09268007427454,1138.0400390625,1.0,35.5335540771484,0.0,36.8369598388672,8.22684288024902,11.9580812454224,6.6851634979248,3.99583768844604
+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-1,1.0,6.08364343643188,,779.082092285156,-64771104.0,0.0419208556413651,3.04182171821594,74.8099975585938,1.77338039875031,0.510316610336304,1.64145445823669,25.5856170654297,-0.459405243396759,0.290989756584167,26.2224311828613,0.0,27.6489696502686,,-0.0873698890209198,784.059997558594,0.0,15.3286466598511,0.0,7.16618537902832,6.66666650772095,10.1857128143311,5.85579395294189,8.81660938262939
+InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,0.5,,1512.39709472656,76.0,0.0,5.11154460906982,20.2299995422363,1.82985210418701,0.0684312433004379,4.58729219436646,342.690460205078,-0.0143573796376586,-0.0240753702819347,39.0298500061035,6.0,72.059700012207,,0.00416395533829927,79.0400009155273,0.0,97.2092590332031,0.0,367.945831298828,2.93877553939819,11.2083024978638,5.6815013885498,1.75
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.0,0.0,144.702377319336,14.0,0.0,0.0,0.0,0.0,0.0995760634541512,0.0,19.4255065917969,-0.0248940158635378,-0.0497880317270756,6.90347480773926,0.0,5.90347480773926,2.0,0.0248940158635378,37.0200004577637,0.0,8.71275329589844,0.0,0.0,3.0,3.68200039863586,2.10356736183167,4.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,2.0,5.92675113677979,,487.621490478516,125.0,1.59817707538605,7.00378656387329,26.2999992370605,0.277074754238129,0.28016585111618,0.298623740673065,12.5489377975464,-0.125993624329567,-0.0198973249644041,11.9962759017944,5.0,14.3283681869507,,0.0195649471133947,331.019989013672,1.0,13.3283681869507,1.0,8.99627590179443,4.79289960861206,6.41035461425781,3.54565072059631,2.84444451332092
+InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,2.0,13.9952611923218,0.0,1068.56359863281,183.0,0.0,8.07939052581787,36.2799987792969,0.800647616386414,0.0771452113986015,0.995038092136383,20.9022216796875,-0.00887974072247744,-0.0229436829686165,20.8959693908691,12.0,26.3433246612549,,-0.00665261410176754,443.019989013672,0.0,26.0075092315674,0.0,18.6679382324219,5.18559551239014,8.04886054992676,5.04247331619263,2.75
+InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,3.96540641784668,0.0,189.199462890625,38.0,1.80720400810242,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,6.77446889877319,-0.0336307436227798,-0.00744553282856941,5.33209180831909,0.0,4.33209180831909,0.0,-0.000603174441494048,259.010009765625,0.0,3.33209204673767,0.0,2.33209204673767,5.0,4.2756404876709,2.52333450317383,5.33333349227905
+InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,3.30192732810974,,313.070739746094,58.0,0.0,5.65685415267944,26.0200004577637,0.183850407600403,0.079175665974617,0.144998252391815,9.8620319366455,-0.0237016510218382,-0.00582321966066957,8.74797058105469,6.0,11.4959411621094,,-0.00221608229912817,140.020004272461,0.0,8.49594116210938,0.0,2.74797034263611,2.51999998092651,4.26471567153931,2.29902458190918,1.79999995231628
+InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,1.31037068367004,0.0,224.373260498047,63.0,1.10520946979523,1.65096366405487,46.5299987792969,0.0680413842201233,0.375927805900574,0.0481125228106976,10.3234071731567,-0.205221518874168,-0.00877491198480129,8.32836818695068,1.0,9.10283660888672,0.0,0.0888329669833183,169.029998779297,2.0,7.77074480056763,1.0,4.66418409347534,5.14285707473755,4.46238088607788,2.21007466316223,5.0
+InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,6.0,0.0,0.0,362.83056640625,102.0,0.0,0.0,26.0200004577637,0.560362696647644,0.414049416780472,0.534441113471985,19.8702087402344,-0.00516444118693471,-0.201399818062782,15.0751104354858,6.0,24.1502208709717,,-0.099931813776493,64.0599975585938,0.0,34.8477058410645,0.0,22.7725963592529,3.3950617313385,5.46717262268066,2.73358631134033,1.5625
+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-1,0.0,2.40685200691223,0.0,1055.51342773438,-359738400.0,4.24663543701172,5.3810887336731,85.0800018310547,1.64073133468628,0.486093074083328,2.16964840888977,23.7071685791016,-0.320739209651947,0.322858929634094,18.6610164642334,1.0,27.570405960083,0.0,-0.462005227804184,850.059997558594,3.0,34.3180313110352,1.0,36.7520942687988,7.55555534362793,9.73301696777344,5.47358846664429,3.52617073059082
+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%2C5H2,6.0,6.12024211883545,0.0,1132.21166992188,230.0,0.0,16.2881202697754,40.4599990844727,1.06082081794739,0.161042869091034,1.2750768661499,33.9744453430176,-0.0528305321931839,0.00984272826462984,22.5676593780518,10.0,34.1353187561035,,-0.00551478983834386,512.039978027344,0.0,33.7994995117188,0.0,27.1353168487549,5.76000022888184,10.3334226608276,5.76428174972534,3.48444437980652
+InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.12046384811401,0.0,418.973693847656,105.0,3.65134453773499,3.30192732810974,17.0699996948242,0.144337564706802,0.119859524071217,0.153093114495277,10.7744693756104,-0.0240960605442524,-0.0320906601846218,9.33209228515625,1.0,9.66418361663818,0.0,-0.00358918169513345,639.010009765625,0.0,8.66418361663818,0.0,7.66418409347534,7.11111116409302,7.15088891983032,4.32544469833374,7.0
+InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.16666667163372,0.0,462.749389648438,127.0,1.51185786724091,2.0800838470459,52.5999984741211,0.492524087429047,0.64945262670517,0.422097533941269,22.8106288909912,-0.289221823215485,-0.0827962681651115,14.9442892074585,0.0,20.4449653625488,1.0,-0.155701458454132,352.049987792969,2.0,27.720495223999,0.0,19.6655349731445,6.50887584686279,7.75845050811768,4.04006433486938,4.59183692932129
+InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,0.0,1027.05688476562,-2064771072.0,0.0,0.0,40.4599990844727,7.94174385070801,0.426843076944351,2.54448986053467,65.5999298095703,-0.146236464381218,-0.164087653160095,26.3746089935303,0.0,83.9794998168945,6.0,0.096902571618557,628.090026855469,0.0,59.0127639770508,0.0,0.0,6.25,14.1977872848511,6.34889364242554,9.67901229858398
+InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,4.0,8.5731258392334,,911.908203125,255.0,0.0,11.7915306091309,43.3699989318848,0.648405492305756,0.209698066115379,0.692980468273163,27.3961486816406,-0.0465331822633743,-0.0668845921754837,21.8890380859375,12.0,31.0028667449951,,-0.0452144332230091,404.049987792969,0.0,30.4460468292236,0.0,24.8255977630615,6.25,9.424654006958,5.21266746520996,3.72889423370361
+InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,1.65096366405487,0.0,262.653900146484,45.0,2.80396580696106,2.38110160827637,20.2299995422363,0.149071201682091,0.0797122344374657,0.127240225672722,7.77446889877319,-0.0302930995821953,-0.00931228045374155,6.33209180831909,1.0,6.66418409347534,0.0,-0.000220820147660561,282.010009765625,1.0,5.66418409347534,1.0,3.33209204673767,4.16666650772095,4.7232346534729,2.61513566970825,3.83999991416931
+InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,5.0,0.0,0.0,876.019409179688,89.0,0.0,0.0,12.8900003433228,1.91557288169861,0.240552440285683,2.25116658210754,49.923755645752,-0.0794284120202065,-0.0548325553536415,21.0910568237305,3.0,36.8308143615723,5.0,-0.0143004897981882,11.0600004196167,2.0,68.5156402587891,0.0,50.1002349853516,3.1640625,8.61668109893799,4.28194713592529,1.60000002384186
+InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,17.1586456298828,0.0,614.430541992188,216.0,2.24067330360413,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,13.3599882125854,-0.0120891109108925,-0.00252518872730434,12.1661853790283,0.0,11.1661853790283,0.0,-0.000196016044355929,1365.01000976562,0.0,10.1661853790283,0.0,9.16618537902832,12.0,9.35552501678467,6.11535501480103,12.0
+InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,4.0,0.333333343267441,0.0,626.899536132812,97.0,0.577350258827209,5.65685415267944,29.4599990844727,0.968455731868744,0.27363920211792,0.841096341609955,27.9744453430176,-0.101181469857693,-0.0620768368244171,15.8997507095337,6.0,24.1353168487549,,0.0183037575334311,179.039993286133,0.0,32.6225395202637,0.0,19.7637214660645,3.59999990463257,7.27794933319092,3.62457323074341,1.9753086566925
+InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,1.65096366405487,0.0,392.719024658203,124.0,2.27727842330933,1.66881787776947,35.5299987792969,0.244929805397987,0.452416032552719,0.122160486876965,13.3234071731567,-0.276787459850311,0.0146207818761468,11.6604595184326,0.0,13.434928894043,0.0,0.125734999775887,466.029998779297,2.0,12.434928894043,0.0,7.99627590179443,6.69421482086182,7.05317211151123,3.58493375778198,6.40000009536743
+InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,1.0,0.0,1020.95574951172,87.0,2.13982629776001,2.94168281555176,17.0699996948242,5.27369070053101,0.156807482242584,8.7316255569458,56.0325584411621,-0.028880937024951,-0.0642595514655113,18.9847679138184,1.0,34.9695358276367,0.0,0.0177376549690962,652.02001953125,0.0,49.1483688354492,0.0,30.6069774627686,2.07939505577087,9.44112300872803,5.51050281524658,0.734693884849548
+InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,5.08567523956299,0.0,427.403930664062,60.0,0.0,3.04182171821594,9.22999954223633,0.398121684789658,0.201386258006096,0.504103541374207,52.0325584411621,-0.0879903137683868,-0.0628165900707245,14.3168592453003,0.0,15.6489515304565,0.0,0.0685847923159599,305.019989013672,0.0,20.8467426300049,0.0,14.3053512573242,3.11111116409302,6.48509359359741,4.22960424423218,1.79999995231628
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,1.0,103.269302368164,9.0,0.0,0.0,29.2600002288818,0.0,0.0596734099090099,0.0,4.71997594833374,-0.0337235257029533,0.0038868214469403,3.69235849380493,0.0,3.33237051963806,0.0,0.0,109.019996643066,0.0,0.0,0.0,0.0,1.33333337306976,3.02456378936768,1.15262603759766,
+InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,1.0,6.94562911987305,,574.026794433594,99.0,3.42215824127197,3.53277564048767,20.2299995422363,0.765472948551178,0.0880122184753418,0.707322776317596,11.7744693756104,-0.0361995287239552,-0.0098122013732791,11.3320922851562,5.0,15.9962759017944,,0.00189210916869342,331.010009765625,0.0,14.9962759017944,0.0,9.66418361663818,3.59999990463257,6.41131544113159,3.42296552658081,2.21453285217285
+InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,6.99169063568115,0.0,617.683654785156,288.0,3.26492476463318,5.05460739135742,52.5999984741211,0.16666667163372,0.541708528995514,0.159517794847488,19.0978755950928,-0.319130003452301,0.159650325775146,16.9925518035889,0.0,19.5414905548096,0.0,-0.0796636641025543,1129.0400390625,2.0,17.6567363739014,0.0,16.6567363739014,11.484375,10.2898473739624,6.01516723632812,11.324444770813
+InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,3.0,13.1246004104614,,782.235107421875,240.0,0.0,11.2071380615234,26.2999992370605,0.375571042299271,0.254161566495895,0.420131891965866,16.5489387512207,-0.10690625756979,-0.025341933593154,16.9962768554688,11.0,21.6604595184326,,0.018451664596796,466.019989013672,1.0,19.9925518035889,1.0,14.3283681869507,5.91499996185303,8.08999919891357,4.66467666625977,3.5
+InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,9.33325862884521,0.0,436.058807373047,139.0,2.07099652290344,2.07099652290344,37.2999992370605,0.0456435456871986,0.191857397556305,0.0322748608887196,12.5489377975464,-0.0930832847952843,0.00166334968525916,10.6641836166382,0.0,11.4386529922485,0.0,-0.00427390495315194,674.02001953125,1.0,8.66418361663818,0.0,7.66418409347534,8.10000038146973,7.30520915985107,4.48839092254639,10.0
+InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,1.65096366405487,0.0,311.625305175781,45.0,1.04004192352295,1.65096366405487,24.0599994659424,0.246399641036987,0.136016860604286,0.246399641036987,7.71997594833374,-0.0657647103071213,-0.0698919892311096,7.66474103927612,0.0,8.83092594146729,0.0,0.0654624551534653,319.019989013672,0.0,5.52617311477661,0.0,1.0,2.34375,4.69867038726807,2.83493375778198,1.5
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,3.30192732810974,,366.640869140625,77.0,1.15470051765442,5.65685415267944,29.4599990844727,0.232675105333328,0.205934926867485,0.208409935235977,10.5489377975464,-0.100861392915249,0.0023791769053787,9.99627590179443,6.0,12.3283681869507,,-0.00613918621093035,217.020004272461,0.0,10.3283681869507,0.0,4.66418409347534,3.23966932296753,5.16486310958862,2.65734648704529,2.0
+InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,2.0,16.6514511108398,,891.723876953125,194.0,0.0,9.06131935119629,20.3099994659424,0.508158028125763,0.194485813379288,0.688711643218994,16.1344566345215,-0.144476518034935,0.0687392055988312,16.8306484222412,12.0,21.2182064056396,,-0.00953247118741274,519.02001953125,0.0,21.3289241790771,1.0,19.660737991333,5.91499996185303,8.20631504058838,4.76248216629028,2.98224854469299
+InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,6.67872285842896,1.0,370.242767333984,81.0,0.0,0.0,32.7000007629395,0.335410207509995,0.366603791713715,0.378457903862,10.9089260101318,-0.185292974114418,-0.176175087690353,10.4948320388794,0.0,11.4948320388794,0.0,0.261632174253464,412.029998779297,0.0,9.10693168640137,0.0,5.99627590179443,3.92000007629395,5.54531621932983,3.34226131439209,2.38016533851624
+InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.5,0.0,153.893508911133,24.0,2.30940103530884,0.0,12.0299997329712,0.0,0.0641189962625504,0.0,5.35998821258545,-0.035101056098938,-0.000969520420767367,4.33237028121948,0.0,3.33237051963806,0.0,0.00359972799196839,205.009994506836,0.0,2.0,0.0,1.0,4.0,3.91421365737915,2.12132024765015,4.0
+InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,0.0,160.477310180664,19.0,0.5,1.0,20.2299995422363,0.207019671797752,0.133770808577538,0.0,13.4872226715088,-0.0292726382613182,-0.066565178334713,6.28382921218872,0.0,6.61592149734497,1.0,0.0289524141699076,101.019996643066,0.0,6.88372325897217,0.0,0.0,2.25,3.8655641078949,2.04558110237122,4.0
+InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,2.0,8.56995296478271,,708.262084960938,173.0,2.99836802482605,7.17834424972534,20.3099994659424,0.660003066062927,0.2192153185606,0.572937726974487,14.1344566345215,-0.110812060534954,-0.00191934884060174,13.8306474685669,7.0,16.6644630432129,,0.00298407627269626,520.02001953125,1.0,15.6644620895386,3.0,11.4982776641846,5.671875,7.89691400527954,4.13044548034668,3.70370364189148
+InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,11.2405834197998,0.0,402.924194335938,122.0,2.12520051002502,0.0,23.7900009155273,0.0,0.09846381098032,0.0,10.3599882125854,-0.0162158533930779,-0.0282709784805775,9.16618537902832,0.0,8.16618537902832,0.0,-0.00442190608009696,586.010009765625,0.0,7.16618537902832,0.0,6.16618537902832,9.0,6.8969612121582,4.28426694869995,9.14285755157471
+InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,3.96540641784668,0.0,498.044982910156,54.0,0.0,4.29827976226807,0.0,1.36202049255371,0.0880997404456139,1.23035514354706,23.4255065917969,-0.0181152038276196,-0.0434028655290604,11.9034748077393,0.0,17.8069496154785,2.0,0.0181152038276196,268.019989013672,0.0,23.519702911377,0.0,5.90347480773926,2.51999998092651,6.25091457366943,3.9591372013092,1.48760330677032
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,2.0,3.30192732810974,,492.451721191406,115.0,0.894427180290222,6.29469060897827,52.8199996948242,0.259400397539139,0.186470657587051,0.290459334850311,12.9089260101318,-0.090660572052002,0.0124858040362597,11.9965543746948,6.0,16.0482978820801,,-0.00854060240089893,290.029998779297,1.0,12.3286466598511,0.0,9.16246128082275,4.13265323638916,6.15104198455811,3.21579432487488,3.26530623435974
+InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,5.67623996734619,0.0,314.575714111328,54.0,0.0,0.0,0.0,0.0,0.0881138369441032,0.0,22.4255065917969,-0.0356913544237614,-0.00647038081660867,9.90347480773926,0.0,8.90347480773926,2.0,0.00551068084314466,214.020004272461,0.0,7.90347480773926,0.0,6.90347480773926,6.0,5.80332088470459,3.60356736183167,6.0
+InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.5,0.0,292.715423583984,29.0,1.15470051765442,2.0,0.0,0.492027997970581,0.0995632782578468,0.214285716414452,21.4255065917969,-0.0247477497905493,-0.0502453856170177,8.90347480773926,1.0,10.8552122116089,2.0,0.0247305855154991,91.0199966430664,1.0,15.6162281036377,1.0,2.95173740386963,3.20000004768372,4.83670091629028,2.60626721382141,3.0
+InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.0,1.65096366405487,0.0,349.575714111328,58.0,0.0,4.24264049530029,33.1199989318848,0.260291039943695,0.166302517056465,0.198185533285141,16.8472099304199,-0.094686470925808,0.0145000005140901,10.6161994934082,3.0,15.1214036941528,1.0,0.020989254117012,88.0299987792969,2.0,12.2243795394897,0.0,4.28382921218872,2.51999998092651,4.76037120819092,2.47171783447266,1.79999995231628
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,2.38110160827637,0.0,116.942230224609,24.0,1.65096366405487,0.0,20.2299995422363,0.0,0.10556672513485,0.0,5.77446889877319,-0.028407771140337,-0.0412524342536926,4.33209180831909,0.0,3.33209204673767,0.0,0.0137354787439108,80.0100021362305,0.0,2.33209204673767,0.0,1.33209192752838,4.0,2.93877744674683,1.45845627784729,4.0
+InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,2.0,2.38110160827637,0.0,392.147521972656,54.0,1.04004192352295,3.30192732810974,12.8900003433228,0.296793252229691,0.102226622402668,0.397264182567596,16.0727424621582,-0.0610577873885632,0.00928178243339062,10.2841081619263,4.0,14.8925657272339,1.0,0.0059094768948853,140.020004272461,1.0,11.0696601867676,0.0,6.90347480773926,2.51999998092651,5.31315803527832,2.75817728042603,1.79999995231628
+InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,8.73702907562256,0.0,541.212829589844,90.0,0.0,7.23257064819336,12.8900003433228,0.330676555633545,0.0769540295004845,0.424865543842316,10.3599882125854,-0.0387127809226513,-0.00446117809042335,11.3323707580566,7.0,14.498556137085,,0.00397689174860716,234.009994506836,1.0,12.498556137085,0.0,6.16618537902832,2.93877553939819,5.48866558074951,3.26449775695801,1.38271605968475
+InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,2.0,3.30192732810974,,621.145935058594,99.0,3.46410155296326,5.65685415267944,20.2299995422363,1.29831671714783,0.0558812282979488,1.22111892700195,11.7744693756104,-0.0179858915507793,-0.0117854103446007,11.3320922851562,5.0,16.6641845703125,,-0.00129163509700447,515.010009765625,0.0,13.6641836166382,0.0,8.33209228515625,3.1640625,7.25661468505859,3.79497408866882,2.5
+InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,1.65096366405487,0.0,255.379318237305,87.0,1.94416129589081,0.965489387512207,35.5299987792969,0.0589255653321743,0.454492509365082,0.0416666679084301,11.3234071731567,-0.253198981285095,-0.0359141528606415,9.66045951843262,0.0,10.434928894043,0.0,0.155779883265495,328.029998779297,1.0,7.10656118392944,0.0,5.99627590179443,6.125,5.84606504440308,2.98138046264648,8.0
+InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,2.0,3.96540641784668,,490.016387939453,76.0,0.0,5.55315780639648,70.0999984741211,0.391476660966873,0.115811832249165,0.412392318248749,11.4944448471069,-0.0546653680503368,0.0152388690039515,10.6644620895386,5.0,14.3841133117676,,-0.0430179908871651,234.029998779297,1.0,13.4951105117798,0.0,10.0761938095093,3.40828394889832,5.33396482467651,2.83963227272034,1.99111115932465
+InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,1.0,9.24752616882324,,601.544189453125,185.0,3.33267259597778,4.14645862579346,45.3400001525879,0.62212473154068,0.412769913673401,0.967409491539001,22.9738216400146,-0.308421969413757,0.188202619552612,24.5487785339355,5.0,27.720386505127,,-0.0927392691373825,814.039978027344,0.0,26.6400032043457,0.0,24.4785995483398,6.55401659011841,9.40397262573242,5.55237483978271,4.57142877578735
+InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,250.831970214844,38.0,0.0,0.0,9.22999954223633,0.272165536880493,0.159664884209633,0.544331073760986,7.77446889877319,-0.0676874592900276,-0.0312090422958136,6.66418409347534,0.0,8.32836818695068,0.0,0.0148746417835355,358.010009765625,0.0,4.0,0.0,4.0,3.06122446060181,5.56294870376587,2.78080558776855,6.0
+InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,7.73231601715088,0.0,384.123138427734,-1474836480.0,0.0,2.00414514541626,40.1300010681152,0.318447262048721,0.380399882793427,0.342844903469086,20.6216793060303,-0.199464559555054,-0.108492955565453,11.1627397537231,0.0,13.9372091293335,0.0,0.192170277237892,251.039993286133,1.0,10.2731170654297,0.0,8.32836818695068,5.625,6.54334783554077,3.41117024421692,4.44444465637207
+InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.38110160827637,0.0,200.150161743164,24.0,0.0,0.0,0.0,0.0,0.0903814658522606,0.0,20.4255065917969,-0.0295781865715981,0.00195493409410119,7.90347480773926,0.0,6.90347480773926,2.0,-0.0432625934481621,80.0199966430664,0.0,5.90347480773926,0.0,8.71275329589844,4.0,4.38910722732544,2.60356736183167,4.0
+InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,2.0,3.96540641784668,,369.583862304688,76.0,0.0,4.29827976226807,54.3699989318848,0.299661338329315,0.124826036393642,0.301945507526398,12.6833953857422,0.00100652617402375,-0.0434985980391502,11.6052093505859,6.0,15.4352073669434,,-0.0589735992252827,135.039993286133,0.0,14.8783884048462,0.0,11.3755836486816,3.40828394889832,5.02032470703125,2.6397123336792,1.99111115932465
+InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,3.96540641784668,0.0,297.102661132812,65.0,2.95573782920837,1.80720400810242,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,8.77446937561035,-0.0234891343861818,-0.0351925380527973,7.33209180831909,1.0,7.66418409347534,0.0,-0.00172985868994147,385.010009765625,0.0,5.33209180831909,0.0,4.33209180831909,5.14285707473755,5.73667526245117,3.26478433609009,7.19999980926514
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,3.96540641784668,0.0,465.98779296875,54.0,0.0,4.29827976226807,0.0,0.749118208885193,0.0556336343288422,0.541612565517426,23.4255065917969,-0.0115326186642051,-0.0274435672909021,11.9034748077393,6.0,17.8069496154785,,0.0115326186642051,88.0199966430664,0.0,23.519702911377,0.0,5.90347480773926,2.51999998092651,5.57718801498413,2.96124362945557,1.48760330677032
+InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,2.38110160827637,0.0,136.439117431641,24.0,1.65096366405487,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,5.77446889877319,-0.0336307398974895,-0.00744548672810197,4.33209180831909,0.0,3.33209204673767,0.0,-0.000602977932430804,176.009994506836,0.0,2.33209204673767,0.0,1.33209192752838,4.0,3.5685338973999,2.02333450317383,4.0
+InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,3.0,2.7494592666626,,415.324676513672,84.0,0.0,7.30836629867554,57.5299987792969,0.354624956846237,0.253882646560669,0.33730536699295,12.3234071731567,-0.0735588893294334,0.0026200816500932,10.9962759017944,5.0,14.6604595184326,,-0.107116654515266,166.029998779297,1.0,14.3246440887451,1.0,9.87730598449707,3.40828394889832,5.11207675933838,2.70962476730347,1.99111115932465
+InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,0.5,0.0,186.413360595703,29.0,2.30940103530884,2.0,17.0699996948242,0.20412415266037,0.119878880679607,0.102062076330185,6.77446889877319,-0.0240364763885736,-0.0320155173540115,5.33209180831909,1.0,5.66418409347534,0.0,-0.00395995611324906,195.009994506836,0.0,4.66418409347534,0.0,1.0,3.20000004768372,4.32246208190918,2.32544445991516,3.0
+InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,6.93297576904297,0.0,627.424743652344,178.0,0.0,5.20517730712891,41.8199996948242,0.299561649560928,0.351793944835663,0.410568505525589,22.6216793060303,-0.274591863155365,0.142489314079285,16.2803840637207,0.0,19.4976005554199,1.0,0.000657619850244373,685.039978027344,0.0,17.4268169403076,0.0,14.9445676803589,6.45333337783813,8.46366691589355,5.31649208068848,4.6875
+InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,2.0,5.08567523956299,,344.71826171875,67.0,0.0,5.67623996734619,17.0699996948242,0.256233900785446,0.204925790429115,0.239258393645287,11.2765130996704,-0.0650073140859604,-0.0019402407342568,9.91387748718262,5.0,12.4956617355347,,-0.0848665088415146,124.019996643066,1.0,12.4095392227173,1.0,7.35305213928223,3.23966932296753,4.67296409606934,2.54070997238159,1.70414197444916
+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%2C1H3,2.0,20.674201965332,0.0,937.443603515625,363.0,2.29101085662842,7.09404230117798,26.0200004577637,0.33052721619606,0.0165861845016479,0.35010626912117,17.3599872589111,-0.00550848431885242,-0.00387956574559212,17.1661853790283,5.0,19.3323707580566,,-0.00030823505949229,1664.01000976562,0.0,17.3323707580566,0.0,13.1661853790283,9.97229957580566,11.2507123947144,7.17070245742798,7.84000015258789
+InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,0.0,343.741729736328,63.0,0.0,0.0,26.2999992370605,0.357374399900436,0.263841599225998,0.237883880734444,10.5489377975464,-0.178885534405708,0.0834374949336052,8.99627590179443,0.0,12.1028366088867,0.0,-0.0292562339454889,328.019989013672,2.0,9.66045951843262,0.0,6.66418409347534,3.92000007629395,6.10095357894897,2.9022045135498,4.5
+InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,2.0,3.96540641784668,,399.649078369141,54.0,2.74635624885559,4.29827976226807,0.0,0.622008442878723,0.00321694766171277,0.455341815948486,8.0,-0.000674050883390009,-0.00158949161414057,8.0,4.0,10.0,,0.000674050883390009,268.0,0.0,8.0,0.0,2.0,2.51999998092651,5.30940103530884,2.8273503780365,1.48760330677032
+InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.0,8.36400413513184,,497.681640625,107.0,1.81689918041229,3.79983568191528,12.0299997329712,0.155150607228279,0.052810862660408,0.185395404696465,10.3599882125854,-0.0317377857863903,0.00261268648318946,10.3323707580566,7.0,11.498556137085,,0.00293505005538464,351.010009765625,1.0,9.49855613708496,1.0,6.16618537902832,4.76033067703247,5.87831497192383,3.33073353767395,3.11111116409302
+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%29,2.0,3.96540641784668,,714.447998046875,181.0,2.27924919128418,5.91147565841675,51.0499992370605,0.426767140626907,0.423531085252762,0.534531712532043,17.6833953857422,-0.318206131458282,0.129867836833,16.9928302764893,6.0,22.8739528656006,,0.0344964899122715,690.039978027344,0.0,21.2652988433838,0.0,19.3249225616455,6.55401659011841,9.09767532348633,4.72455263137817,4.57142877578735
+InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,7.47342491149902,0.0,412.594848632812,111.0,3.4082727432251,2.00414514541626,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,10.7744693756104,-0.0234891343861818,-0.0351925380527973,9.33209228515625,1.0,9.66418361663818,0.0,-0.00172985868994147,639.010009765625,0.0,7.33209180831909,0.0,6.33209180831909,7.11111116409302,7.15088891983032,4.26478433609009,9.14285755157471
+InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,2.0,3.30192732810974,0.0,379.875885009766,77.0,1.15470051765442,5.65685415267944,12.0299997329712,0.252297669649124,0.116166800260544,0.229483023285866,10.8620319366455,-0.0490492470562458,-0.00414477195590734,9.914155960083,6.0,12.4959411621094,,-0.00657655717805028,217.020004272461,0.0,10.4959411621094,0.0,4.74797058105469,3.23966932296753,5.18736553192139,2.76034951210022,2.0
+InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,9.33325862884521,0.0,358.569061279297,96.0,2.07099652290344,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,9.77446937561035,-0.0336307436227798,-0.00744553282856941,8.33209228515625,0.0,7.33209180831909,0.0,-0.000603174732532352,604.010009765625,0.0,6.33209180831909,0.0,5.33209180831909,8.0,6.3969612121582,4.02333450317383,8.0
+InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,2.0,5.08567523956299,,447.053955078125,98.0,0.0,5.67623996734619,23.7900009155273,0.468372404575348,0.36079615354538,0.539842069149017,16.8661212921143,-0.192348569631577,0.0727537870407104,13.9115409851074,4.0,23.4176731109619,,0.00242996960878372,124.040000915527,0.0,19.8230819702148,0.0,19.7346210479736,3.80622839927673,5.89050817489624,3.11790370941162,2.49307489395142
+InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,2.0,6.60350227355957,,543.285034179688,90.0,3.86195755004883,7.41257619857788,0.0,0.489636152982712,0.0024793182965368,0.551917433738708,10.0,-0.000390237284591421,-0.000219105917494744,10.0,4.0,12.0,,-0.00111130869481713,486.0,0.0,11.0,0.0,7.0,4.0,6.72361469268799,3.94268751144409,2.28571438789368
+InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,3.0,1.65096366405487,0.0,593.140625,67.0,0.0,5.85380077362061,0.0,0.940058887004852,0.0826748162508011,0.854308247566223,32.1382598876953,-0.0155770406126976,-0.0213967654854059,14.8552122116089,6.0,23.7104244232178,,-0.00940181501209736,72.0299987792969,0.0,29.4231777191162,0.0,17.5679664611816,2.72222232818604,6.6337308883667,3.43887400627136,1.70414197444916
+InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,1.0,8.56995296478271,1.0,606.977294921875,101.0,3.93623065948486,4.02643537521362,3.24000000953674,0.544181823730469,0.0776544511318207,0.746198892593384,11.3599882125854,-0.0440445952117443,-0.00365963554941118,11.498556137085,6.0,13.664740562439,,0.00728225754573941,566.010009765625,0.0,13.3323707580566,0.0,10.1661853790283,4.79289960861206,7.24817848205566,4.18095970153809,2.5
+InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,1.0,6.08364343643188,,367.6083984375,60.0,1.34123075008392,3.04182171821594,12.0299997329712,0.179558381438255,0.0523485392332077,0.179558381438255,8.35998821258545,-0.0301160998642445,0.00124404509551823,8.33237075805664,6.0,9.33237075805664,,0.00247051776386797,233.009994506836,0.0,7.33237028121948,0.0,3.16618514060974,3.11111116409302,4.88675117492676,2.66068363189697,1.79999995231628
+InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,0.0,0.0,206.188735961914,38.0,1.0,2.0,34.1399993896484,0.144337564706802,0.254677981138229,0.203263133764267,8.54893779754639,-0.0295709408819675,-0.0769086703658104,6.66418409347534,2.0,8.32836818695068,0.0,-0.0708061456680298,154.020004272461,0.0,4.66418409347534,0.0,5.43865299224854,3.06122446060181,4.52360343933105,2.11535501480103,6.0
+InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,2.0,3.30192732810974,,397.485626220703,88.0,0.0,5.65685415267944,60.1599998474121,0.301068603992462,0.0728546679019928,0.25062695145607,12.2689142227173,-0.00299472757615149,-0.0114830313250422,11.439302444458,6.0,15.1033935546875,,-0.00538881402462721,166.039993286133,0.0,12.9931087493896,0.0,7.66073846817017,3.40828394889832,5.15046167373657,2.69879746437073,2.28571438789368
+InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,5.67623996734619,0.0,266.808227539062,54.0,1.91925978660583,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,7.35998821258545,-0.0120891109108925,-0.00252518872730434,6.16618537902832,0.0,5.16618537902832,0.0,-0.000196016044355929,399.010009765625,0.0,4.16618537902832,0.0,3.16618514060974,6.0,5.11288404464722,3.11535501480103,6.0
+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%2Fs1,0.0,10.9977159500122,0.0,1986.7763671875,352.0,9.1124792098999,12.8106775283813,37.2999992370605,5.25473880767822,0.194829627871513,8.56502246856689,23.5489387512207,-0.0969144254922867,0.0143301393836737,24.6641845703125,2.0,40.4386520385742,0.0,-0.00477427337318659,2454.02001953125,2.0,47.9925537109375,2.0,41.9925537109375,5.52268266677856,14.3217172622681,8.81054210662842,2.51239681243896
+InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,6.0,0.0,0.0,879.179260253906,102.0,0.0,0.0,40.4599990844727,1.94658207893372,0.26345294713974,2.28286099433899,44.3999519348145,-0.0026102380361408,-0.131546303629875,20.471134185791,6.0,34.942268371582,,-0.06011813133955,64.0599975585938,0.0,67.7189712524414,0.0,47.624584197998,3.3950617313385,8.4300012588501,4.21500062942505,1.5625
+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-1,1.0,12.7214765548706,0.0,916.628662109375,-2064771072.0,7.08230113983154,4.73470640182495,0.0,2.84441614151001,0.111471682786942,3.69258403778076,23.0727424621582,-0.0701149702072144,0.000750403909478337,14.664740562439,0.0,18.6647415161133,,0.0113037824630737,1086.02001953125,0.0,19.3323707580566,0.0,15.3323707580566,7.30246925354004,10.9222850799561,6.38555717468262,4.16528940200806
+InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,5.29611921310425,0.0,382.605682373047,40.0,0.0,7.57858276367188,0.0,0.620602428913116,0.00297404243610799,0.877664387226105,7.0,0.00018538095173426,-0.00139288359787315,8.0,2.0,11.0,0.0,-0.000279518630122766,282.0,0.0,2.0,2.0,0.0,1.23966944217682,4.43072128295898,3.13299322128296,0.489795923233032
+InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,2.94168281555176,0.0,382.405700683594,54.0,3.18108296394348,0.0,25.2999992370605,0.0,0.0265687238425016,0.0,13.1277532577515,-0.0147826205939054,0.000153306478750892,9.33957004547119,0.0,8.33957004547119,0.0,0.0010801957687363,358.010009765625,0.0,7.33957052230835,0.0,3.0,6.0,6.05317211151123,4.14626455307007,6.0
+InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,0.0,96.6699295043945,19.0,0.0,0.0,26.2999992370605,0.0833333358168602,0.279182076454163,0.0,6.54893827438354,-0.17918872833252,0.0687391087412834,4.99627590179443,0.0,5.43865299224854,0.0,-0.0291414204984903,80.0199966430664,1.0,2.33209204673767,0.0,0.0,2.25,3.31649661064148,1.31649661064148,4.0
+InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.0,1.0,,540.327697753906,76.0,2.18224716186523,4.29827976226807,20.2299995422363,1.00749111175537,0.0553658790886402,0.985879242420197,10.7744693756104,-0.0235875025391579,0.00337889976799488,10.3320922851562,3.0,14.6641836166382,,-0.00384702370502055,394.010009765625,0.0,15.3283681869507,0.0,6.66418409347534,2.93877553939819,6.6019139289856,3.38429045677185,1.55017304420471
+InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,1.0,0.0,175.262023925781,31.0,2.14913988113403,1.41421353816986,20.2299995422363,0.0912870913743973,0.096297264099121,0.0527046285569668,6.77446889877319,-0.0196815580129623,-0.0427490584552288,5.33209180831909,0.0,5.66418409347534,0.0,0.0116288773715496,139.009994506836,0.0,3.33209204673767,0.0,2.33209204673767,3.20000004768372,3.80902099609375,1.88602602481842,5.33333349227905
+InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.5,0.0,192.821578979492,29.0,2.14913988113403,2.0,17.0699996948242,0.331927299499512,0.130912289023399,0.096225045621395,6.77446889877319,-0.0452584512531757,-0.0154173374176025,5.33209180831909,0.0,5.33209180831909,0.0,-0.00464056432247162,195.009994506836,1.0,4.66418409347534,1.0,1.33209192752838,3.20000004768372,4.27005577087402,2.26174092292786,3.0
+InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,2.0,3.30192732810974,,1110.07092285156,126.0,0.0,7.06555128097534,77.2300033569336,1.30808699131012,0.207957476377487,2.06618690490723,15.0433835983276,-0.0715242400765419,-0.011150180362165,13.7713947296143,5.0,18.8227672576904,,0.00520370295271277,192.050003051758,1.0,17.6572933197021,0.0,12.4911079406738,4.296875,10.6138029098511,6.09103918075562,2.77777767181396
+InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,2.0,4.88359355926514,,453.406677246094,77.0,1.85053586959839,6.59753942489624,26.0200004577637,0.365045011043549,0.0165899656713009,0.331038415431976,9.35998821258545,-0.00550119625404477,-0.00389638892374933,9.16618537902832,5.0,11.3323707580566,,-0.000302788190310821,328.010009765625,0.0,9.33237075805664,0.0,4.16618537902832,3.23966932296753,5.59385824203491,3.17070245742798,2.0
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,5.67623996734619,0.0,251.791549682617,54.0,1.91925978660583,0.0,20.2299995422363,0.0,0.0898816660046577,0.0,7.77446889877319,-0.0312512777745724,-0.0216246005147696,6.33209180831909,2.0,5.33209180831909,0.0,0.00188035704195499,282.010009765625,0.0,4.33209180831909,2.0,3.33209204673767,6.0,4.7232346534729,2.67316436767578,6.0
+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%2C1-2H3,2.0,5.32517290115356,,1418.84057617188,307.0,2.60468912124634,5.51069116592407,110.959999084473,3.89029359817505,0.341792225837708,6.37894535064697,51.2953643798828,-0.258440911769867,0.201358571648598,42.2656745910645,6.0,58.8993225097656,,-0.194342568516731,850.070007324219,0.0,49.6327514648438,0.0,46.1238098144531,8.22684288024902,14.3969869613647,11.1060810089111,6.14400005340576
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,6.08364343643188,,270.770050048828,45.0,0.0,3.04182171821594,20.2299995422363,0.086066298186779,0.0549920089542866,0.0745356008410454,7.77446889877319,-0.0175801925361156,-0.00918847601860762,7.33209180831909,6.0,8.66418361663818,,-0.000699272553902119,127.01000213623,0.0,5.66418409347534,0.0,1.33209192752838,2.34375,3.83396482467651,2.13429045677185,1.5
+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,0.0,7.21301317214966,0.0,919.804077148438,254.0,8.21028804779053,4.95931768417358,20.2299995422363,1.11366438865662,0.0848287791013718,0.893750965595245,16.7744693756104,-0.022271515801549,-0.0212020892649889,15.3320922851562,3.0,19.9962768554688,0.0,-0.00853828620165586,1441.01000976562,1.0,16.6641845703125,3.0,13.3320922851562,8.14404392242432,11.2147979736328,6.02148389816284,9.953125
+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%2C9H2,1.0,14.5337781906128,0.0,,255.0,0.0,7.61336517333984,55.0900001525879,,0.350620776414871,,25.8111476898193,-0.186299592256546,0.0318580716848373,27.8375396728516,5.0,32.1578102111816,,-0.125697672367096,884.049987792969,0.0,28.274356842041,0.0,24.3286151885986,5.76000022888184,,,4.0
+InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.0,265.777587890625,24.0,0.0,0.0,0.0,0.603553414344788,0.00322314188815653,0.0,6.0,-0.000661304569803178,-0.00161157094407827,5.0,0.0,6.0,0.0,0.000661304569803178,195.0,2.0,4.0,0.0,0.0,2.22222232818604,4.41421365737915,1.95710682868958,3.0
+InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,0.5,0.0,207.107940673828,29.0,0.81649661064148,1.41421353816986,26.0300006866455,0.227670907974243,0.239799708127975,0.176776692271233,7.13445711135864,-0.177006289362907,0.0592698305845261,6.99655437469482,0.0,8.21792888641357,0.0,-0.00216339901089668,195.020004272461,0.0,2.33209204673767,0.0,0.0,1.63265311717987,3.8998122215271,2.20517730712891,0.979591846466064
+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%2C1-4H3,4.0,5.32817316055298,0.0,978.4990234375,347.0,4.28463840484619,7.54479265213013,48.9500007629395,0.612214744091034,0.708250761032104,0.859746098518372,22.4578647613525,-0.404155343770981,-0.0678271874785423,21.989107131958,5.0,25.6570148468018,,0.195240318775177,1422.05004882812,0.0,30.3721370697021,0.0,29.649133682251,9.83364868164062,12.1161212921143,6.24940156936646,5.47919130325317
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,2.0,4.88359355926514,,428.495727539062,113.0,0.0,6.59753942489624,51.2099990844727,0.340352326631546,0.194561034440994,0.295987874269485,13.6833953857422,-0.0550956837832928,-0.0229310318827629,12.6052093505859,5.0,16.1031150817871,,0.00309319095686078,146.039993286133,1.0,15.3249225616455,1.0,10.1587371826172,4.13265323638916,5.55870962142944,2.93449974060059,2.5
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,7.73231601715088,,380.579162597656,60.0,2.00414514541626,3.96540641784668,0.0,0.253933906555176,0.00121357454918325,0.253933906555176,8.0,-0.000279268540907651,-0.000278649618849158,8.0,5.0,9.0,,-4.63812102680095e-05,268.0,0.0,7.0,0.0,3.0,3.11111116409302,5.09385824203491,2.97134375572205,1.79999995231628
+InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,5.67623996734619,0.0,251.791549682617,54.0,1.91925978660583,0.0,20.2299995422363,0.0,0.0898816660046577,0.0,7.77446889877319,-0.0312512777745724,-0.0216246005147696,6.33209180831909,2.0,5.33209180831909,0.0,0.00188035704195499,282.010009765625,0.0,4.33209180831909,2.0,3.33209204673767,6.0,4.7232346534729,2.67316436767578,6.0
+InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,7.38313722610474,1.0,409.889038085938,-1179869184.0,0.0,0.0,3.24000000953674,0.335410207509995,0.141942262649536,0.522057831287384,24.7854957580566,-0.0716133192181587,-0.044579342007637,10.4502935409546,0.0,11.4502935409546,1.0,0.0684031695127487,369.029998779297,0.0,7.44227266311646,0.0,7.90347480773926,4.83950614929199,7.04849243164062,3.75046706199646,2.88000011444092
+InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,0.0,135.562606811523,19.0,0.5,1.0,46.25,0.105409257113934,0.11703085154295,0.0,6.13445711135864,-0.0255871210247278,-0.0567383207380772,4.49827718734741,0.0,4.8303689956665,0.0,0.0238100159913301,149.020004272461,0.0,2.719651222229,0.0,0.0,2.25,3.30902099609375,1.65204572677612,4.0
+InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,0.0,387.452789306641,56.0,3.26598644256592,2.82842707633972,0.0,0.333333343267441,0.00670999940484762,0.16666667163372,8.0,-0.00372301391325891,0.00121886190026999,7.0,2.0,8.0,0.0,0.000971426081378013,385.0,0.0,5.0,2.0,4.0,3.9375,6.154700756073,2.91068363189697,7.19999980926514
+InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,4.0,0.333333343267441,0.0,558.199890136719,80.0,0.0,5.65685415267944,40.4599990844727,0.92061972618103,0.181664764881134,0.738453805446625,26.9744453430176,-0.0240414384752512,-0.0577391237020493,14.5676584243774,6.0,23.1353168487549,,-0.0239803940057755,106.040000915527,0.0,30.6225395202637,0.0,16.4316291809082,2.93877553939819,6.31691455841064,3.23580765724182,1.75
+InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,2.0,4.32963848114014,,519.255737304688,92.0,3.11784672737122,5.67623996734619,12.0299997329712,0.328263133764267,0.0506902299821377,0.43341326713562,10.3599882125854,-0.025633567944169,-0.00412892922759056,10.3323707580566,5.0,12.498556137085,,0.0080105010420084,439.010009765625,0.0,10.3323707580566,0.0,7.33237028121948,4.0,6.51650762557983,3.63202738761902,2.65088748931885
+InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,12.6958742141724,0.0,746.705932617188,388.0,3.19239592552185,5.08435297012329,52.5999984741211,0.16666667163372,0.53695148229599,0.201184466481209,21.0978755950928,-0.333634793758392,0.117190361022949,18.9925518035889,0.0,21.5414905548096,0.0,-0.0435490682721138,1543.0400390625,2.0,18.9925518035889,0.0,17.9925518035889,13.4320983886719,11.7040605545044,7.01516723632812,13.2871971130371
+InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,2.38110160827637,0.0,88.4239807128906,24.0,0.0,0.0,47.5800018310547,0.0,0.231628805398941,0.0,5.71997594833374,-0.0080125154927373,-0.100561283528805,4.33237028121948,0.0,3.33237051963806,0.0,-0.0751581862568855,16.0200004577637,0.0,2.33237051963806,0.0,1.35998809337616,4.0,2.60153388977051,1.15432035923004,4.0
+InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,4.35275268554688,0.0,735.814514160156,101.0,0.0,13.6409406661987,17.0699996948242,1.51740801334381,0.117957569658756,2.68967580795288,11.7744693756104,-0.025341572239995,-0.0262378212064505,13.3320922851562,1.0,20.6641845703125,0.0,-0.00696497270837426,619.010009765625,0.0,17.3283672332764,0.0,5.66418409347534,2.02500009536743,6.75318336486816,4.86395740509033,0.816326558589935
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,2.0,3.53277564048767,,441.793731689453,80.0,0.0,5.11154460906982,34.1399993896484,0.387792229652405,0.0840796306729317,0.413243144750595,19.6216793060303,-0.00257960730232298,-0.00837613362818956,13.2248544692993,6.0,18.6744976043701,,-0.0256409123539925,106.040000915527,0.0,16.5642127990723,0.0,12.8885631561279,3.40828394889832,5.70700454711914,2.97706913948059,2.28571438789368
+InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.0,1.65096366405487,,527.329528808594,99.0,0.0,5.85380077362061,60.1599998474121,0.645722270011902,0.103906683623791,0.556003272533417,20.98166847229,-0.00255766417831182,-0.0188367776572704,14.3910398483276,6.0,21.0068683624268,,-0.0094991372898221,146.050003051758,0.0,22.3388557434082,0.0,14.0547485351562,3.59999990463257,6.20700454711914,3.18241095542908,2.21453285217285
+InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,0.0,73.0121459960938,14.0,1.0,0.0,32.5900001525879,0.0,0.0278645977377892,0.0,5.13445711135864,0.0015789350727573,-0.0120510468259454,3.719651222229,0.0,2.49827718734741,0.0,-0.00346018653362989,52.0200004577637,1.0,1.33209192752838,1.0,0.0,3.0,2.47177743911743,1.03554916381836,4.0
+InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.0,2.62074136734009,,493.759979248047,80.0,0.0,7.48569059371948,37.2999992370605,0.476471155881882,0.22220940887928,0.50006091594696,19.2616920471191,-0.068333700299263,0.0103888707235456,12.6159210205078,5.0,17.8997497558594,,-0.0687914490699768,135.029998779297,1.0,17.5639343261719,1.0,12.674220085144,3.40828394889832,5.79875659942627,3.05296468734741,1.99111115932465
+InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,13.1851243972778,0.0,497.798522949219,150.0,2.17015647888184,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,11.3599882125854,-0.0120891109108925,-0.00252518872730434,10.1661853790283,0.0,9.16618537902832,0.0,-0.000196016044355929,979.010009765625,0.0,8.16618537902832,0.0,7.16618537902832,10.0,7.94131135940552,5.11535501480103,10.0
+InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,4.83240985870361,0.0,348.017974853516,85.0,3.37701892852783,2.64805960655212,20.2299995422363,0.117254346609116,0.094791166484356,0.082911342382431,9.77446937561035,-0.0441078767180443,-0.00416907155886292,8.33209228515625,0.0,8.66418361663818,0.0,0.000961046782322228,412.010009765625,0.0,7.66418409347534,0.0,5.33209180831909,6.125,5.9303412437439,3.45090413093567,5.87755107879639
+InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,19.1782283782959,0.0,672.7998046875,254.0,2.26892328262329,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,14.3599882125854,-0.0120891109108925,-0.00252518872730434,13.1661853790283,0.0,12.1661853790283,0.0,-0.000196016044355929,1582.01000976562,0.0,11.1661853790283,0.0,10.1661853790283,13.0,10.0626316070557,6.61535501480103,13.0909090042114
+InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,3.0,11.3306121826172,0.0,776.751037597656,259.0,0.0,10.1704950332642,43.3699989318848,0.415133714675903,0.17431016266346,0.450136780738831,18.6833953857422,-0.0481340959668159,-0.0235756859183311,18.9373016357422,12.0,25.0993919372559,,-0.00190581427887082,436.040008544922,0.0,22.989107131958,0.0,17.1587371826172,6.07438039779663,8.36811065673828,4.72905445098877,3.76923084259033
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.5,0.0,256.9697265625,34.0,3.30192732810974,0.0,20.2299995422363,0.626202881336212,0.0844352319836617,0.272406101226807,7.77446889877319,-0.0301410686224699,-0.0126671520993114,6.33209180831909,0.0,8.99627590179443,0.0,0.000635935924947262,214.009994506836,0.0,6.66418409347534,0.0,1.0,2.34375,4.73167085647583,2.32294201850891,2.66666674613953
+InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,2.38110160827637,0.0,156.73908996582,24.0,1.65096366405487,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,5.35998821258545,-0.0120891099795699,-0.0025251773186028,4.16618537902832,0.0,3.16618514060974,0.0,-0.000195963642909192,205.009994506836,0.0,2.16618514060974,0.0,1.16618525981903,4.0,3.69867062568665,2.11535501480103,4.0
+InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,3.96540641784668,,617.538330078125,54.0,0.0,4.29827976226807,0.0,1.76811492443085,0.0329069122672081,1.20980381965637,94.5161819458008,-0.00684474408626556,-0.0162376016378403,19.3053512573242,6.0,32.6107025146484,,0.00684474408626556,88.0199966430664,0.0,73.8687896728516,0.0,13.3053512573242,2.51999998092651,7.23732328414917,3.79131126403809,1.48760330677032
+InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,848.63427734375,9.0,0.0,0.0,0.0,0.0,0.031667448580265,0.0,335.915985107422,-0.0237505864351988,0.00791686214506626,31.6977596282959,0.0,334.915985107422,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,1.33333337306976,8.1837387084961,4.39155054092407,
+InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,0.0,243.511444091797,24.0,0.0,0.0,44.0800018310547,0.497946888208389,0.221600770950317,0.0,22.559965133667,-0.0728827565908432,-0.110800169408321,9.40175247192383,0.0,18.6679725646973,2.0,0.0728825405240059,34.0400009155273,1.0,14.748517036438,0.0,0.0,2.22222232818604,4.29235076904297,2.07158923149109,3.0
+InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,0.5,0.0,346.684783935547,54.0,1.41421353816986,2.30940103530884,21.2600002288818,0.359116762876511,0.237268537282944,0.542609035968781,9.13445663452148,-0.104425899684429,-0.124974563717842,8.99655437469482,0.0,11.660737991333,0.0,0.101698681712151,385.019989013672,0.0,7.88583660125732,0.0,3.0,2.51999998092651,5.47716236114502,3.14970850944519,1.79999995231628
+InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,0.0,0.0,493.097991943359,52.0,2.5,0.0,26.0200004577637,0.9112309217453,0.0251940470188856,2.78838777542114,9.35998821258545,-0.00602218974381685,-0.00643761642277241,8.16618537902832,0.0,13.498556137085,0.0,-0.000122557787108235,657.010009765625,0.0,6.16618537902832,0.0,9.49855613708496,2.31952667236328,7.28445720672607,3.49578189849854,8.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,3.0,2.94168281555176,,477.889282226562,101.0,0.961124539375305,7.06555128097534,46.5299987792969,0.392601042985916,0.351640582084656,0.415612012147903,13.3234071731567,-0.154692515730858,-0.0545608550310135,12.3283681869507,5.0,15.6604595184326,,0.0967643857002258,251.029998779297,1.0,16.7670211791992,1.0,10.9925518035889,4.13265323638916,6.07311105728149,3.09839057922363,2.21453285217285
+InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,3.0,2.70160007476807,,610.031677246094,101.0,1.15470051765442,5.55315780639648,32.5900001525879,0.853322386741638,0.173288702964783,0.841634333133698,19.8472099304199,-0.121180921792984,0.0598193369805813,13.6161994934082,5.0,18.7893104553223,,-0.042984988540411,251.029998779297,0.0,20.6858596801758,1.0,14.2243795394897,4.13265323638916,6.837721824646,3.55096817016602,2.21453285217285
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.0,1.65096366405487,,487.7451171875,67.0,3.47938084602356,5.85380077362061,0.0,0.790402293205261,0.00474509876221418,0.711787641048431,9.0,-0.000931941729504615,-0.00120459171012044,9.0,3.0,12.0,,-0.00050750479567796,369.0,0.0,10.0,0.0,4.0,2.72222232818604,6.23205089569092,3.23803377151489,1.70414197444916
+InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,0.333333343267441,0.0,322.956390380859,74.0,2.21041893959045,2.37841415405273,26.2999992370605,0.234708055853844,0.272491365671158,0.127031445503235,10.5489377975464,-0.18455383181572,0.077339380979538,8.99627590179443,1.0,10.7707452774048,0.0,-0.0248608682304621,328.019989013672,2.0,8.66045951843262,1.0,5.33209180831909,4.83950614929199,5.88541078567505,2.95679569244385,5.87755107879639
+InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,5.67623996734619,0.0,359.117279052734,111.0,2.83101272583008,1.34123075008392,26.2999992370605,0.0589255653321743,0.270854264497757,0.0416666679084301,11.5489377975464,-0.165358111262321,0.0505840219557285,9.99627590179443,0.0,10.7707452774048,0.0,-0.0157026406377554,535.02001953125,1.0,7.66418409347534,0.0,6.66418409347534,7.11111116409302,6.8520302772522,3.90403032302856,9.14285755157471
+InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,2.0,3.30192732810974,,423.609893798828,126.0,0.0,5.65685415267944,68.2799987792969,0.379914999008179,0.114684239029884,0.32599276304245,15.8178520202637,0.00378092029131949,-0.0181348770856857,14.5462341308594,6.0,19.5420475006104,,0.00140373723115772,124.059997558594,0.0,18.321475982666,0.0,12.9891061782837,4.296875,5.83682155609131,2.99887752532959,2.77777767181396
+InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.38110160827637,0.0,292.561614990234,24.0,0.0,0.0,0.0,0.0,0.0603084452450275,0.0,91.5161819458008,-0.0199051816016436,0.00153926759958267,15.3053512573242,0.0,14.3053512573242,0.0,-0.0289087221026421,80.0199966430664,0.0,13.3053512573242,0.0,44.2580909729004,4.0,6.04924249649048,3.77746033668518,4.0
+InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.0,3.30192732810974,0.0,382.354583740234,69.0,1.15470051765442,4.29827976226807,29.9599990844727,0.331430196762085,0.203130811452866,0.274361073970795,10.1344566345215,-0.0719456821680069,-0.0165916122496128,9.66446208953857,3.0,11.9965543746948,0.0,0.0193646661937237,184.020004272461,2.0,9.8303689956665,0.0,5.8303689956665,3.23966932296753,5.16486310958862,2.71453881263733,2.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,4.24264049530029,0.0,156.441818237305,20.0,0.0,0.0,13.1400003433228,0.0,0.147537589073181,0.0,5.77446889877319,-0.0772636160254478,0.0034948168322444,5.66418409347534,1.0,5.66418409347534,0.0,0.0,101.01000213623,1.0,0.0,2.0,0.0,1.44000005722046,2.97716236114502,1.76595902442932,0.639999985694885
+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%2C1-2H3,2.0,10.1442365646362,0.0,971.58056640625,430.0,3.46459126472473,11.8791465759277,52.5999984741211,0.483683466911316,0.543782472610474,0.522291541099548,23.0978755950928,-0.37078720331192,0.163005366921425,21.9925518035889,4.0,27.5414905548096,,-0.0435579419136047,1384.0400390625,2.0,28.9851036071777,0.0,25.9851036071777,10.6875,12.1850347518921,7.12942743301392,7.02551031112671
+InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,2.0,4.88359355926514,,525.747924804688,138.0,1.02220594882965,8.04132747650146,50.0900001525879,0.387538462877274,0.375940561294556,0.38329216837883,13.9089260101318,-0.224324896931648,0.0857033133506775,13.1624612808228,4.0,16.6048374176025,,-0.035259522497654,229.029998779297,1.0,16.9928302764893,0.0,11.660737991333,4.88888883590698,6.57311105728149,3.3614706993103,2.77777767181396
+InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,0.5,1.0,588.899108886719,177.0,2.4594829082489,2.83482241630554,82.1399993896484,0.327790975570679,0.890281796455383,0.409616678953171,21.0068016052246,-0.734475255012512,0.798027396202087,18.4873828887939,0.0,24.6404800415039,0.0,-1.23931050300598,660.070007324219,0.0,26.4799346923828,0.0,34.788459777832,9.0740737915039,9.51802349090576,4.88291120529175,5.77777767181396
+InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,3.0,1.65096366405487,,430.265991210938,98.0,0.0,5.85380077362061,26.0200004577637,0.522438228130341,0.34550267457962,0.557991981506348,18.3681640625,-0.187499850988388,0.0828855559229851,14.4933252334595,5.0,25.747428894043,,-0.0453797727823257,157.050003051758,0.0,21.1528358459473,0.0,20.3544292449951,3.3950617313385,5.82125902175903,3.03263783454895,2.49307489395142
+InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.0,1.65096366405487,,667.420104980469,95.0,0.0,6.83080291748047,44.0800018310547,0.755504608154297,0.152803882956505,0.959639012813568,27.559965133667,-0.0610834360122681,0.0195788647979498,15.4017524719238,5.0,23.8586921691895,,-0.0640997514128685,146.039993286133,1.0,24.755241394043,0.0,27.9870414733887,3.59999990463257,6.94705104827881,3.59553408622742,2.21453285217285
+InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,1.0,0.0,106.089729309082,14.0,1.41421353816986,0.0,26.0200004577637,0.0,0.0296333432197571,0.0,4.35998821258545,-0.0120881423354149,-0.00252103852108121,3.16618514060974,0.0,2.16618514060974,0.0,-0.000207490578759462,132.009994506836,0.0,1.16618525981903,0.0,0.0,3.0,2.99156379699707,1.61535501480103,4.0
+InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,3.0,1.65096366405487,,475.268951416016,67.0,1.04004192352295,5.85380077362061,20.2299995422363,0.752112150192261,0.0804126188158989,0.588023960590363,17.4872226715088,-0.0270430836826563,-0.00135584606323391,11.2838296890259,5.0,16.5676593780518,,0.00203238637186587,184.020004272461,0.0,16.5193958282471,0.0,6.61592149734497,2.72222232818604,5.81315803527832,3.02858734130859,1.70414197444916
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.0,1.65096366405487,,444.764465332031,89.0,0.0,5.85380077362061,80.3899993896484,0.398336470127106,0.141830280423164,0.402203172445297,14.0433835983276,0.00111918337643147,-0.0298900306224823,12.7713947296143,6.0,17.767578125,,-0.0702929496765137,179.050003051758,0.0,17.2107582092285,0.0,13.9017562866211,3.59999990463257,5.52032470703125,2.83907103538513,2.21453285217285
+InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,1.0,0.0,81.9915924072266,14.0,0.0,0.0,46.25,0.0,0.127010121941566,0.0,5.13445711135864,-0.0337489172816277,-0.0580213516950607,3.49827718734741,0.0,2.49827718734741,0.0,0.0282652117311954,88.0199966430664,0.0,1.55346596240997,0.0,0.0,3.0,2.43877744674683,1.22447609901428,4.0
+InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,1.0,9.56307411193848,,637.036560058594,133.0,3.10599422454834,4.44554471969604,20.2299995422363,0.693022906780243,0.0722743794322014,0.604349613189697,12.7744693756104,-0.0152219869196415,-0.0169625096023083,12.3320922851562,5.0,16.9962768554688,,-0.00777191715314984,652.010009765625,0.0,11.3320922851562,0.0,8.33209228515625,4.296875,7.74817848205566,4.34139728546143,4.59183692932129
+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%2C1-2H3,0.0,6.99169063568115,0.0,628.878173828125,288.0,3.26492476463318,5.05460739135742,52.5999984741211,0.12359693646431,0.547123789787292,0.115174010396004,19.0978755950928,-0.360617637634277,0.186753869056702,16.9925518035889,2.0,19.5414905548096,0.0,-0.0341979824006557,985.039978027344,2.0,17.6567363739014,2.0,16.6567363739014,11.484375,10.0303344726562,5.71874380111694,11.324444770813
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,8.99300861358643,0.0,580.131408691406,236.0,5.55088710784912,0.0,54.5699996948242,0.290619105100632,0.550389409065247,0.3820461332798,25.7482891082764,-0.579319775104523,0.583196222782135,26.7372817993164,0.0,28.3796081542969,0.0,-0.310027956962585,1577.05004882812,0.0,26.721622467041,0.0,26.721622467041,11.1111106872559,11.6681098937988,7.08333921432495,9.67901229858398
+InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,1.0,10.0198783874512,,498.759460449219,135.0,1.9369683265686,3.94154000282288,9.22999954223633,0.126679942011833,0.142325967550278,0.157617628574371,11.7744693756104,-0.0705810636281967,-0.0114163802936673,11.6641836166382,6.0,12.9962759017944,,0.00818302296102047,515.010009765625,0.0,10.9962759017944,0.0,7.66418409347534,5.625,6.91631984710693,4.11058950424194,3.78698229789734
+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%29,3.0,1.65096366405487,1.0,851.107299804688,170.0,1.12924325466156,6.4474196434021,35.8300018310547,1.16583096981049,0.263285994529724,0.832568526268005,30.9199523925781,-0.211180791258812,0.164931923151016,19.0664920806885,6.0,28.6062393188477,,-0.107838593423367,394.049987792969,0.0,35.3469047546387,0.0,19.508487701416,5.18559551239014,9.34147834777832,4.66078186035156,3.59183669090271
+InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,2.0,2.94168281555176,0.0,432.434173583984,77.0,2.91253972053528,5.18735837936401,12.8900003433228,0.387668341398239,0.0781053677201271,0.32911679148674,9.35998821258545,-0.0343853570520878,-0.00732326786965132,9.33237075805664,3.0,11.498556137085,0.0,0.000308536895317957,328.010009765625,1.0,9.33237075805664,0.0,4.16618537902832,3.23966932296753,5.88637113571167,3.24182462692261,2.0
+InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,3.96540641784668,0.0,256.993591308594,38.0,0.0,0.0,0.0,0.0,0.0883312448859215,0.0,21.4255065917969,-0.0346587747335434,-0.00149221054743975,8.90347480773926,0.0,7.90347480773926,2.0,0.00894169975072145,139.020004272461,0.0,6.90347480773926,0.0,5.90347480773926,5.0,5.09621381759644,3.10356736183167,5.33333349227905
+InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,1.0,0.0,475.127197265625,56.0,3.26598644256592,0.0,9.22999954223633,1.40104758739471,0.154891967773438,2.34077024459839,9.77446937561035,-0.0497996956110001,-0.0458194985985756,9.66418361663818,0.0,16.9925518035889,0.0,0.0146049540489912,553.010009765625,0.0,8.0,0.0,4.0,1.74222218990326,6.82246208190918,3.61535501480103,1.70414197444916
+InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,2.38110160827637,0.0,149.694702148438,24.0,0.0,0.0,52.0400009155273,0.0,0.061121940612793,0.0,5.71997594833374,-0.0200450010597706,0.00138093659188598,4.33237028121948,0.0,3.33237051963806,0.0,-0.029267393052578,176.020004272461,0.0,2.33237051963806,0.0,1.35998809337616,4.0,3.27602076530457,1.81649661064148,4.0
+InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,3.0,1.65096366405487,,470.041442871094,135.0,0.0,5.85380077362061,88.5100021362305,0.478860557079315,0.184786841273308,0.469695717096329,17.592321395874,0.0112488958984613,-0.0279140081256628,15.8783264160156,6.0,22.2062301635742,,-0.0653604194521904,133.070007324219,0.0,22.5391273498535,0.0,19.4236030578613,4.48148155212402,6.20668458938599,3.13915109634399,2.72108840942383
+InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,3.0,3.14734530448914,,482.715423583984,97.0,0.961124539375305,6.23320865631104,46.5299987792969,0.429475396871567,0.355402946472168,0.478892982006073,13.3234071731567,-0.1446892619133,-0.0412480942904949,12.3283681869507,5.0,15.6604595184326,,0.0059525347314775,251.029998779297,1.0,18.0991134643555,1.0,12.7670211791992,4.13265323638916,6.07311105728149,3.10437345504761,1.9753086566925
+InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,17.1586456298828,0.0,577.542541503906,216.0,2.24067330360413,0.0,23.7900009155273,0.0,0.09846381098032,0.0,13.3599882125854,-0.0162158533930779,-0.0282709784805775,12.1661853790283,0.0,11.1661853790283,0.0,-0.00442190608009696,1069.01000976562,0.0,10.1661853790283,0.0,9.16618537902832,12.0,9.01828098297119,5.78426694869995,12.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,6.08364343643188,,326.585784912109,69.0,0.0,3.04182171821594,34.1399993896484,0.189957499504089,0.0571355521678925,0.16965363919735,10.9089260101318,0.000768145197071135,-0.0163359250873327,10.2731170654297,6.0,12.7710237503052,,-0.0120759401470423,124.029998779297,0.0,10.660737991333,0.0,6.49455308914185,3.23966932296753,4.65046167373657,2.49943876266479,2.0
+InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,0.0,0.0,341.209716796875,41.0,1.94196712970734,0.5,20.2299995422363,1.42323648929596,0.0841188654303551,0.490902841091156,8.77446937561035,-0.0306092798709869,-0.0112728346139193,7.33209180831909,0.0,10.9962759017944,0.0,-8.96886267582886e-05,305.010009765625,0.0,9.99627590179443,0.0,2.0,2.51999998092651,5.6019139289856,2.7056577205658,2.22222232818604
+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-1,0.0,1.31037068367004,0.0,1152.291015625,1935228928.0,3.62324571609497,4.22385740280151,100.099998474121,1.84601128101349,0.345757186412811,2.50292420387268,28.0604515075684,-0.207821100950241,0.177105411887169,18.9987106323242,0.0,29.6904029846191,0.0,-0.282187759876251,817.059997558594,2.0,35.9934196472168,0.0,38.6536483764648,6.80529308319092,10.2650566101074,5.77244710922241,3.0625
+InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,2.0,12.7816572189331,,679.105163574219,140.0,0.0,9.02609539031982,12.8900003433228,0.38490018248558,0.0791390165686607,0.487477600574493,12.3599882125854,-0.0437047258019447,0.000798790482804179,13.3323707580566,7.0,16.3323707580566,,0.00336011056788266,352.010009765625,2.0,14.1661853790283,0.0,10.1661853790283,4.296875,6.64336585998535,3.92109823226929,2.25
+InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,7.47342491149902,0.0,323.898345947266,74.0,2.00414514541626,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,8.35998821258545,-0.0120891109108925,-0.00252518872730434,7.16618537902832,0.0,6.16618537902832,0.0,-0.000196016044355929,520.010009765625,0.0,5.16618537902832,0.0,4.16618537902832,7.0,5.81999111175537,3.61535501480103,7.19999980926514
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,2.38110160827637,0.0,206.063125610352,24.0,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,20.4255065917969,-0.0332078598439693,0.0113530382514,7.90347480773926,1.0,6.90347480773926,2.0,-0.0365978591144085,44.0200004577637,1.0,5.90347480773926,2.0,8.71275329589844,4.0,4.12959432601929,2.19801902770996,4.0
+InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,3.0,1.65096366405487,,560.180541992188,122.0,1.73205077648163,6.83080291748047,46.5299987792969,0.570359647274017,0.334244310855865,0.611829042434692,14.3234071731567,-0.120324537158012,-0.0198374856263399,13.3283681869507,6.0,17.9925518035889,,-0.0936195105314255,352.029998779297,0.0,18.3246440887451,0.0,15.2093982696533,4.296875,6.99576091766357,3.52813720703125,2.49307489395142
+InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,4.0,1.5,,691.631530761719,112.0,0.711378633975983,6.60385465621948,46.5299987792969,0.887118935585022,0.373808860778809,1.08039379119873,57.5814971923828,-0.150770723819733,-0.0715376883745193,18.9810428619385,5.0,28.9658107757568,,0.092466413974762,229.039993286133,1.0,38.9343490600586,1.0,33.1598777770996,4.296875,7.95972204208374,3.99703764915466,2.25
+InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,3.0,10.1548261642456,,821.005004882812,238.0,0.0,11.4499855041504,46.5299987792969,0.459655255079269,0.308171808719635,0.52942305803299,18.3234062194824,-0.16556915640831,0.0665507242083549,18.3283672332764,11.0,24.7670211791992,,-0.130318507552147,489.029998779297,1.0,24.3209190368652,0.0,21.2056732177734,6.07438039779663,8.45986270904541,4.82401323318481,3.49519896507263
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.0,6.86171770095825,,446.05419921875,70.0,0.0,6.6689920425415,13.1400003433228,0.383061289787292,0.145050957798958,0.517322719097137,9.77446937561035,-0.0684775412082672,-0.00928083527833223,10.6641836166382,5.0,13.9962759017944,,0.00477154599502683,252.009994506836,0.0,9.66418361663818,0.0,4.33209180831909,2.31952667236328,5.13186311721802,3.17370295524597,0.996539771556854
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,2.0,3.30192732810974,,381.779815673828,58.0,1.63299322128296,5.65685415267944,26.0200004577637,0.303561210632324,0.0168173983693123,0.239411175251007,8.35998821258545,-0.00572856608778238,-0.0038037549238652,8.16618537902832,5.0,10.3323707580566,,-0.000120649856398813,233.009994506836,0.0,7.33237028121948,0.0,2.16618514060974,2.51999998092651,4.88675117492676,2.61004233360291,1.79999995231628
+InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,3.0,1.65096366405487,,513.280578613281,122.0,0.646330416202545,6.83080291748047,66.7600021362305,0.443208485841751,0.398556590080261,0.482378453016281,15.0978765487671,-0.212508544325829,0.112766079604626,13.6604595184326,5.0,18.7670211791992,,-0.184617355465889,268.040008544922,1.0,19.3209190368652,0.0,16.3159580230713,4.296875,6.44297456741333,3.25174403190613,2.49307489395142
+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%29,2.0,3.30192732810974,,821.576171875,205.0,4.11895322799683,6.29469060897827,41.8199996948242,1.38607585430145,0.280054688453674,1.32890009880066,16.9089260101318,-0.258700877428055,0.197142720222473,16.3286457061768,5.0,23.5455856323242,,-0.0864437744021416,814.030029296875,0.0,20.8266448974609,0.0,16.3286457061768,5.36507940292358,9.61207675933838,4.87404251098633,4.16528940200806
+InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,2.0,3.53277564048767,,485.870361328125,80.0,1.09204828739166,6.4474196434021,43.0900001525879,0.428652435541153,0.138882786035538,0.401548266410828,11.1344566345215,-0.0349896587431431,-0.027365155518055,10.4982776641846,6.0,13.9965543746948,,0.00495337741449475,271.019989013672,0.0,11.9965543746948,0.0,7.99655437469482,3.40828394889832,5.79499959945679,3.06416654586792,2.28571438789368
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,2.0,3.83851957321167,,554.621887207031,140.0,1.28268933296204,7.73231601715088,52.3199996948242,0.352952837944031,0.287610024213791,0.357405811548233,13.9089260101318,-0.189837872982025,0.0801753774285316,13.1624612808228,5.0,17.1031150817871,,-0.0148130692541599,397.029998779297,1.0,15.9928302764893,0.0,11.8266448974609,4.88888883590698,6.91035461425781,3.76407265663147,3.11418676376343
+InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,3.0,2.62074136734009,,562.629028320312,112.0,0.0,7.48569059371948,51.2099990844727,0.685956537723541,0.223125174641609,0.63110363483429,22.3961486816406,-0.0529836043715477,0.0025620695669204,15.5569467544556,5.0,22.0065898895264,,-0.0273873843252659,124.050003051758,1.0,24.1801338195801,1.0,18.2086448669434,4.296875,6.61525297164917,3.41811323165894,2.49307489395142
+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-1,1.0,6.08364343643188,,357.433959960938,820130816.0,0.0,4.74510288238525,40.1300010681152,0.130245730280876,0.264795362949371,0.122617043554783,14.2127227783203,-0.138900905847549,0.0180205646902323,9.66418361663818,0.0,12.4386529922485,,-0.010925030335784,106.029998779297,1.0,10.3283681869507,0.0,6.32836771011353,4.76033067703247,4.29499959945679,2.36480784416199,3.11111116409302
+InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,0.0,0.0,167.088851928711,19.0,1.41421353816986,1.0,26.0200004577637,0.235702261328697,0.0270461514592171,0.0,5.35998821258545,-0.00855119153857231,-0.00479202764108777,4.16618537902832,0.0,4.33237028121948,0.0,-0.000179856477188878,205.009994506836,0.0,2.16618514060974,0.0,0.0,2.25,3.86180734634399,2.026038646698,4.0
+InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,2.0,5.08567523956299,,438.410339355469,89.0,0.0,5.67623996734619,51.2099990844727,0.372172027826309,0.198114588856697,0.41628423333168,13.6833953857422,-0.0441579595208168,0.00398724107071757,12.6052093505859,5.0,16.1031150817871,,-0.0457524955272675,146.039993286133,1.0,16.4911079406738,1.0,14.3763866424561,4.13265323638916,5.55870962142944,2.94048285484314,2.21453285217285
+InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,3.0,1.65096366405487,0.0,558.776123046875,67.0,1.31037068367004,5.85380077362061,0.0,0.916017174720764,0.0567921362817287,0.812237024307251,24.4255065917969,-0.0130182961001992,-0.0301889162510633,12.9034748077393,5.0,19.8069496154785,,0.0164602305740118,153.020004272461,0.0,25.519702911377,0.0,9.85521221160889,2.72222232818604,6.49983787536621,3.37192726135254,1.70414197444916
+InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,4.0,1.0,0.0,839.675109863281,106.0,0.577350258827209,5.08567523956299,17.0699996948242,1.59148192405701,0.213363349437714,1.86304497718811,35.9127311706543,-0.0360704883933067,-0.0591859854757786,18.1873035430908,6.0,29.3746089935303,,-0.0200085733085871,157.039993286133,0.0,47.7518539428711,0.0,33.0676116943359,3.80622839927673,8.46462917327881,4.31564807891846,2.04081630706787
+InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,9.33325862884521,0.0,470.746429443359,139.0,3.57028555870056,2.07099652290344,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,11.7744693756104,-0.0234891343861818,-0.0351925380527973,10.3320922851562,1.0,10.6641836166382,0.0,-0.00172985868994147,790.010009765625,0.0,8.33209228515625,0.0,7.33209180831909,8.10000038146973,7.85799598693848,4.76478433609009,10.0
+InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,2.0,3.96540641784668,,451.836090087891,76.0,0.0,5.55315780639648,64.3099975585938,0.351003617048264,0.157259330153465,0.361334472894669,11.9089260101318,-0.0620666518807411,0.0165683850646019,10.8303689956665,5.0,14.7159271240234,,-0.0794019550085068,199.029998779297,1.0,13.9928302764893,0.0,10.6565818786621,3.40828394889832,5.20382833480835,2.77456378936768,1.99111115932465
+InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,1.0,0.0,71.0493621826172,14.0,1.41421353816986,0.0,20.2299995422363,0.0,0.110649704933167,0.0,4.77446889877319,-0.0633222535252571,0.00563787436112761,3.33209204673767,0.0,2.33209204673767,0.0,0.00235952413640916,37.0099983215332,0.0,1.33209192752838,0.0,0.0,3.0,2.23167061805725,0.95845627784729,4.0
+InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,2.0,4.11402320861816,,528.716003417969,127.0,1.19921183586121,6.5518536567688,46.5299987792969,0.355696588754654,0.332711815834045,0.412004142999649,14.3234071731567,-0.188510850071907,0.0865993350744247,13.3283681869507,5.0,17.434928894043,,-0.145152628421783,352.029998779297,1.0,17.6567363739014,0.0,15.5414896011353,4.88888883590698,6.78021812438965,3.70498728752136,2.77777767181396
+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%2Fs1,0.0,8.20534992218018,0.0,1800.93994140625,311.0,11.6761655807495,9.32338905334473,20.2299995422363,4.86006927490234,0.0759923309087753,8.24303817749023,21.7744693756104,-0.0219053737819195,-0.0146848103031516,22.3320922851562,1.0,35.9962768554688,0.0,0.00042645403300412,2716.01000976562,2.0,38.6641845703125,1.0,33.3320922851562,5.8938775062561,14.5432252883911,8.65949440002441,3.34710741043091
+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-1,1.0,6.08364343643188,,615.638793945312,-1474836480.0,4.02369213104248,3.04182171821594,0.0,1.71438097953796,0.114621914923191,1.64145445823669,121.998649597168,-0.0831901207566261,0.0192621946334839,10.664740562439,0.0,14.3323707580566,,0.00600936589762568,466.019989013672,0.0,11.3323707580566,0.0,7.16618537902832,4.13265323638916,9.43906593322754,4.38555717468262,3.26530623435974
+InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,6.67872285842896,1.0,435.182708740234,81.0,0.0,0.0,41.2900009155273,0.335410207509995,0.19924034178257,0.413523942232132,10.079963684082,-0.104994580149651,-0.105872131884098,9.99711132049561,0.0,10.9971113204956,0.0,0.154904410243034,504.029998779297,0.0,8.7199764251709,0.0,5.4985556602478,3.92000007629395,5.76720476150513,3.56403827667236,2.38016533851624
+InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,0.0,849.533142089844,70.0,0.0,0.0,0.0,2.15638256072998,0.195325762033463,1.89696860313416,56.2765197753906,-0.0433839522302151,-0.0667404532432556,20.7104244232178,2.0,43.0394058227539,6.0,-0.00285590719431639,9.0600004196167,2.0,62.2741928100586,0.0,46.6579627990723,4.0,8.80336093902588,4.15168046951294,3.11111116409302
+InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,1.0,7.73231601715088,,617.083984375,163.0,1.93749153614044,5.66530609130859,26.2999992370605,0.429125070571899,0.273807913064957,0.313521504402161,14.5489377975464,-0.19857931137085,0.113355398178101,13.9962759017944,5.0,17.7707443237305,,-0.0566760562360287,469.019989013672,2.0,16.3246440887451,0.0,9.99627590179443,5.671875,7.61746168136597,4.06471395492554,4.15224933624268
+InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,1.0,0.0,101.964263916016,14.0,0.0,0.0,20.2299995422363,0.0,0.144259199500084,0.0,12.4872226715088,-0.0369667001068592,-0.0696160346269608,5.28382921218872,0.0,4.28382921218872,1.0,0.034453134983778,52.0200004577637,0.0,3.93198561668396,0.0,0.0,3.0,2.99532055854797,1.61801147460938,4.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,9.1254653930664,,233.878387451172,36.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,6.0,6.0,6.0,,0.0,114.0,0.0,3.0,0.0,0.0,2.22222232818604,3.46410155296326,2.0,1.33333337306976
+InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.0,0.5,,895.823791503906,76.0,0.0,5.11154460906982,20.2299995422363,1.43194711208344,0.114106245338917,2.99095296859741,140.548736572266,-0.0149421878159046,-0.0450074598193169,27.2901191711426,6.0,48.5802383422852,,-0.0095881773158908,79.0400009155273,0.0,63.3041877746582,0.0,154.064392089844,2.93877553939819,9.4937973022461,4.82424879074097,1.75
+InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,2.0,13.9952611923218,0.0,802.380126953125,183.0,0.0,11.7705345153809,17.0699996948242,0.461675941944122,0.12397638708353,0.573766946792603,14.7744693756104,-0.0403015948832035,-0.018432579934597,15.3320922851562,11.0,19.6641845703125,,-0.00318840402178466,443.010009765625,0.0,19.3283672332764,0.0,15.3283681869507,5.18559551239014,7.68175077438354,4.52549123764038,2.75
+InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,4.32963848114014,0.0,364.535552978516,107.0,3.05521059036255,2.30526971817017,26.2999992370605,0.0833333358168602,0.268475741147995,0.100592233240604,11.5489377975464,-0.166817396879196,0.0585951693356037,9.99627590179443,0.0,10.7707452774048,0.0,-0.0217748712748289,535.02001953125,1.0,8.99627590179443,0.0,7.99627590179443,7.11111116409302,6.8520302772522,3.96469044685364,7.0
+InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,675.666687011719,52.0,0.0,0.0,25.2999992370605,1.83711731433868,0.0244091507047415,6.12372446060181,15.1277532577515,-0.00873476453125477,-0.00707833096385002,11.3395700454712,0.0,23.0187110900879,0.0,0.00255358102731407,604.010009765625,0.0,6.0,0.0,9.0,2.31952667236328,8.22474479675293,4.22474479675293,8.0
+InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,3.0,1.65096366405487,,723.374877929688,195.0,1.34164083003998,8.09800910949707,78.620002746582,0.649527430534363,0.57926207780838,0.730073213577271,18.4578647613525,-0.393903344869614,0.214499562978745,17.1587371826172,4.0,23.2096767425537,,-0.129430592060089,466.049987792969,2.0,25.8194751739502,0.0,22.0960388183594,5.91499996185303,8.4423942565918,4.15970230102539,3.22560000419617
+InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,3.96540641784668,0.0,263.454132080078,65.0,1.80720400810242,1.80720400810242,37.2999992370605,0.0456435456871986,0.191857397556305,0.0322748608887196,9.54893779754639,-0.0930832847952843,0.00166334968525916,7.66418409347534,0.0,8.43865299224854,0.0,-0.00427390495315194,305.019989013672,1.0,5.66418409347534,0.0,4.66418409347534,5.14285707473755,5.18388891220093,2.98839116096497,7.19999980926514
+InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,0.5,0.0,283.377380371094,34.0,3.30192732810974,0.0,20.2299995422363,1.03983461856842,0.070335641503334,0.585410177707672,7.77446889877319,-0.0165177080780268,-0.0177779365330935,6.33209180831909,0.0,8.99627590179443,0.0,-0.000879490573424846,358.010009765625,0.0,6.66418409347534,0.0,1.0,2.34375,5.36142730712891,2.84492707252502,2.66666674613953
+InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,5.67623996734619,0.0,244.452728271484,54.0,1.91925978660583,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,7.77446889877319,-0.0336307436227798,-0.00744553282856941,6.33209180831909,0.0,5.33209180831909,0.0,-0.000603174732532352,358.010009765625,0.0,4.33209180831909,0.0,3.33209204673767,6.0,4.98274755477905,3.02333450317383,6.0
+InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,0.0,142.036056518555,31.0,1.15470051765442,0.5,26.2999992370605,0.0589255653321743,0.27106586098671,0.0589255653321743,7.54893827438354,-0.165058046579361,0.0493601150810719,5.99627590179443,0.0,6.77074480056763,0.0,-0.0141551475971937,139.020004272461,1.0,3.33209204673767,0.0,2.33209204673767,3.20000004768372,4.02360343933105,1.90403020381927,5.33333349227905
+InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,0.0,0.0,198.163223266602,24.0,0.0,0.0,17.0699996948242,0.642228543758392,0.120105996727943,0.0,6.77446889877319,-0.0240783374756575,-0.0323649272322655,5.33209180831909,1.0,6.66418409347534,0.0,-0.00360973225906491,195.009994506836,0.0,4.66418409347534,0.0,0.0,2.22222232818604,4.48559856414795,2.14749979972839,3.0
+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%29,1.0,7.57547664642334,1.0,862.743591308594,-359738400.0,1.91751575469971,6.88320255279541,99.1100006103516,0.884945034980774,0.426204115152359,1.27092337608337,26.9456043243408,-0.297101676464081,0.0765573084354401,28.0565242767334,0.0,28.4777412414551,0.0,-0.0230585914105177,817.070007324219,0.0,14.664740562439,0.0,11.6923589706421,6.80529308319092,9.9805326461792,5.96253728866577,6.47933864593506
+InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,2.0,3.30192732810974,,524.327514648438,153.0,0.894427180290222,7.06555128097534,60.439998626709,0.444003134965897,0.337454110383987,0.427365094423294,16.4578647613525,-0.197711333632469,0.0887116268277168,15.2693929672241,5.0,20.2096767425537,,-0.031949657946825,244.050003051758,1.0,20.3211975097656,0.0,14.8229207992554,5.02422142028809,6.88960790634155,3.47661900520325,3.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,4.61053943634033,0.0,391.716217041016,74.0,3.60465431213379,3.49413561820984,20.2299995422363,0.439748793840408,0.0831926763057709,0.402236461639404,9.77446937561035,-0.0340108722448349,-0.00637883879244328,8.33209228515625,0.0,8.33209228515625,0.0,-0.00116552773397416,604.010009765625,0.0,8.66418361663818,0.0,6.66418409347534,6.125,6.56009769439697,3.95518612861633,4.5
+InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,13.1851243972778,0.0,587.341979980469,203.0,3.81913924217224,2.17015647888184,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,13.7744693756104,-0.0234891343861818,-0.0351925380527973,12.3320922851562,1.0,12.6641836166382,0.0,-0.00172985868994147,1140.01000976562,0.0,10.3320922851562,0.0,9.33209228515625,10.0833330154419,9.27220916748047,5.76478433609009,12.0
+InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,2.0,4.25141477584839,,709.911804199219,124.0,4.72826290130615,6.01988220214844,20.2299995422363,1.81191372871399,0.0558780655264854,1.65470373630524,12.7744693756104,-0.0179907437413931,-0.0117741152644157,12.3320922851562,5.0,17.6641845703125,,-0.00129565340466797,652.010009765625,0.0,16.6641845703125,0.0,10.3320922851562,3.80622839927673,7.96372127532959,4.3556342124939,2.49307489395142
+InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,2.0,6.60350227355957,,579.768676757812,90.0,1.93097877502441,7.41257619857788,0.0,0.432307034730911,0.0492447651922703,0.48026841878891,17.7127532958984,-0.0244551934301853,-0.000940461060963571,11.9517374038696,5.0,13.9517374038696,,0.000692020868882537,271.010009765625,1.0,14.9034748077393,1.0,10.9034748077393,4.0,6.43485832214355,3.67362785339355,2.28571438789368
+InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,1.5,,1178.51342773438,99.0,0.0,6.60385465621948,44.0200004577637,1.52787613868713,0.161750257015228,2.76508402824402,233.41178894043,-0.0373349040746689,-0.0306542292237282,30.6301174163818,5.0,54.0940475463867,,0.0178541671484709,86.0400009155273,0.0,80.4097900390625,0.0,158.566802978516,3.59999990463257,9.6200532913208,4.88737678527832,1.9753086566925
+InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,3.0,1.65096366405487,,425.601318359375,98.0,0.0,5.85380077362061,26.0200004577637,0.496229767799377,0.348640501499176,0.515963613986969,18.3681640625,-0.179146513342857,0.0890256240963936,14.4933252334595,5.0,25.747428894043,,-0.13411046564579,157.050003051758,0.0,21.5684356689453,0.0,21.9109992980957,3.3950617313385,5.82125902175903,3.03263783454895,2.49307489395142
+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%2C1-2H3,4.0,0.965489387512207,,1141.31848144531,189.0,2.00414514541626,7.58543252944946,88.5100021362305,0.792209148406982,0.182835400104523,0.89466255903244,21.592321395874,0.00676719145849347,-0.0217955131083727,19.8783264160156,5.0,28.2062301635742,,-0.0448708906769753,569.070007324219,0.0,31.8712196350098,0.0,31.2266788482666,6.25,14.8610677719116,9.37305450439453,3.48444437980652
+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,1.0,9.71689987182617,0.0,669.868774414062,230196192.0,0.0,7.00166988372803,24.3899993896484,0.346340209245682,0.149913445115089,0.461838275194168,21.4327297210693,-0.0812104940414429,-0.00811877008527517,13.664740562439,0.0,17.0247287750244,,0.0126525918021798,520.030029296875,1.0,11.3323707580566,0.0,9.66474056243896,5.671875,8.18002986907959,4.26117849349976,3.32409977912903
+InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,1.0,0.0,99.7112579345703,14.0,0.0,0.0,52.0400009155273,0.0,0.0673389583826065,0.0,4.71997594833374,-0.0168347395956516,-0.0336694791913033,3.33237051963806,0.0,2.33237051963806,0.0,0.0168347395956516,109.019996643066,0.0,1.35998809337616,0.0,0.0,3.0,2.56891417503357,1.31649661064148,4.0
+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%2C1-2H3,8.0,1.88988161087036,0.0,1764.46069335938,330.0,2.66666674613953,11.9187173843384,40.4599990844727,3.06810331344604,0.24576410651207,3.64101243019104,53.3999519348145,-0.0381821095943451,-0.145644918084145,30.471134185791,10.0,50.942268371582,4.0,0.0521703064441681,736.059997558594,0.0,66.6702117919922,0.0,61.7035903930664,6.24567461013794,14.2394018173218,7.52440166473389,3.34710741043091
+InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,1.88988161087036,0.0,467.877197265625,29.0,0.0,2.38110160827637,28.2399997711182,1.09525692462921,0.0575945116579533,1.47297072410583,55.3858451843262,-0.0193895921111107,-0.0199024472385645,14.9922456741333,0.0,21.6449222564697,0.0,0.0104947844520211,139.020004272461,0.0,24.413890838623,0.0,0.0,1.63265311717987,5.88737630844116,4.18244075775146,0.979591846466064
+InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.0,2.94168281555176,,551.184143066406,74.0,1.3731781244278,6.4474196434021,23.7900009155273,0.719313383102417,0.125796630978584,0.904225766658783,18.0727424621582,-0.0284726526588202,-0.0203841160982847,12.1179227828979,4.0,17.0696601867676,,-0.0315805450081825,166.020004272461,0.0,19.1875820159912,0.0,14.8443031311035,3.40828394889832,6.31315803527832,3.28457045555115,1.75
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,0.0,250.480194091797,19.0,0.0,1.0,0.0,0.420848786830902,0.0976628810167313,0.0,28.1382598876953,-0.0319355763494968,-0.0436616763472557,9.85521221160889,0.0,17.5679664611816,3.0,0.0267658121883869,5.03000020980835,2.0,17.4255065917969,1.0,0.0,2.25,4.47903060913086,2.07722210884094,4.0
+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%29,3.0,1.65096366405487,,802.583129882812,201.0,3.18138217926025,6.4474196434021,45.060001373291,0.897701799869537,0.361402928829193,1.14877307415009,17.268913269043,-0.313795208930969,0.216979131102562,16.8272018432617,5.0,22.8779563903809,,-0.09962410479784,751.039978027344,0.0,22.3252010345459,0.0,18.8269233703613,5.91499996185303,9.4819402694702,4.65874338150024,3.81096410751343
+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%2C1-2H3,4.0,0.57235711812973,0.0,1099.60949707031,247.0,1.83426427841187,3.48040437698364,82.4800033569336,2.22813415527344,0.571382164955139,3.04332137107849,55.5998229980469,-0.443670034408569,0.329808801412582,38.3745613098145,3.0,53.8121948242188,3.0,-0.25175353884697,535.090026855469,2.0,63.9124336242676,0.0,60.8240852355957,6.96320009231567,13.6315879821777,8.70742702484131,4.56599283218384
+InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,2.0,4.25141477584839,,552.240356445312,113.0,1.50854408740997,8.42163562774658,43.0900001525879,0.455784529447556,0.137390077114105,0.461217373609543,12.1344566345215,-0.0364430397748947,-0.0264582820236683,11.4982776641846,6.0,14.9965543746948,,0.00258159916847944,374.019989013672,0.0,14.3286466598511,0.0,8.8303689956665,4.13265323638916,6.50210618972778,3.62482666969299,2.5
+InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,0.0,0.0,145.791488647461,19.0,1.0,1.0,20.2299995422363,0.182574182748795,0.0831938609480858,0.0,5.77446889877319,-0.0340047217905521,-0.00635155150666833,4.33209180831909,0.0,4.33209180831909,0.0,-0.00124065729323775,176.009994506836,0.0,2.66418385505676,0.0,0.0,2.25,3.73167061805725,1.8791766166687,4.0
+InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,5.26933193206787,0.0,698.294372558594,122.0,3.31746673583984,0.0,50.5999984741211,0.0,0.0553007423877716,0.0,22.2555065155029,-0.0291747413575649,-0.0144477123394608,15.6791410446167,0.0,14.6791410446167,0.0,0.0287320986390114,639.02001953125,0.0,16.4673233032227,0.0,9.33957004547119,9.0,8.69213008880615,6.37831497192383,9.14285755157471
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.08364343643188,0.0,211.321029663086,36.0,0.0,0.0,12.8900003433228,0.0,0.0791397169232368,0.0,6.35998821258545,-0.0437007546424866,0.000813454913441092,6.33237028121948,3.0,6.33237028121948,0.0,0.00331744039431214,91.0100021362305,2.0,3.16618514060974,0.0,0.0,2.22222232818604,3.33396482467651,1.84973108768463,1.33333337306976
+InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,3.96540641784668,0.0,210.80305480957,38.0,1.80720400810242,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,6.35998821258545,-0.0120891109108925,-0.00252518872730434,5.16618537902832,0.0,4.16618537902832,0.0,-0.000196016000700183,294.010009765625,0.0,3.16618514060974,0.0,2.16618514060974,5.0,4.40577745437622,2.61535501480103,5.33333349227905
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.5,0.0,310.086273193359,29.0,0.0,2.0,0.0,0.742307484149933,0.149364098906517,0.420848786830902,29.1382598876953,-0.0248940158635378,-0.0746820494532585,10.8552122116089,0.0,12.8069496154785,3.0,-3.46944695195361e-18,70.0299987792969,0.0,23.3289813995361,0.0,8.71275329589844,3.20000004768372,5.39324426651001,3.07471776008606,3.0
+InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,2.0,6.67872285842896,,485.912841796875,102.0,1.96925938129425,7.00378656387329,20.2299995422363,0.305482387542725,0.0561559088528156,0.354761809110641,10.7744693756104,-0.0182655863463879,-0.011628333479166,10.3320922851562,5.0,12.6641836166382,,-0.000778950634412467,394.010009765625,0.0,10.6641836166382,0.0,6.33209180831909,4.0,6.17082834243774,3.6056342124939,2.65088748931885
+InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.0,0.5,,827.103698730469,147.0,0.400000005960464,5.08567523956299,80.6699981689453,1.10364389419556,0.44661208987236,1.3950297832489,62.4904251098633,-0.121785074472427,-0.0694768130779266,23.2541599273682,5.0,35.7368354797363,,0.0156904235482216,231.070007324219,1.0,49.3147354125977,1.0,50.1406707763672,5.36507940292358,9.14608192443848,4.50844240188599,2.57142853736877
+InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,1.5,,628.995300292969,99.0,0.0,6.60385465621948,44.0200004577637,0.785635828971863,0.219699308276176,1.00164878368378,27.559965133667,-0.0362809859216213,-0.0604977905750275,15.4017524719238,5.0,23.6373195648193,,0.0258598495274782,86.0400009155273,0.0,29.6674747467041,0.0,25.1841659545898,3.59999990463257,6.81691455841064,3.48580765724182,1.9753086566925
+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%29,3.0,2.14426136016846,0.0,780.319885253906,155.0,1.14297616481781,7.57937431335449,32.5900001525879,0.960093557834625,0.186987280845642,0.797893106937408,29.559965133667,-0.0831747055053711,-0.00109663745388389,17.5679378509521,6.0,26.1910629272461,,-0.022501839324832,328.040008544922,1.0,32.6824417114258,0.0,18.1761169433594,5.02422142028809,8.60137176513672,4.60340785980225,3.32409977912903
+InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,7.47342491149902,0.0,301.117340087891,74.0,2.00414514541626,0.0,20.2299995422363,0.0,0.0834003686904907,0.0,8.77446937561035,-0.0336307436227798,-0.00744553282856941,7.33209180831909,0.0,6.33209180831909,0.0,-0.000603174732532352,473.010009765625,0.0,5.33209180831909,0.0,4.33209180831909,7.0,5.68985414505005,3.52333450317383,7.19999980926514
+InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,2.0,4.50879764556885,0.0,786.099060058594,126.0,1.21097099781036,10.5838384628296,34.1399993896484,0.807193577289581,0.247973918914795,1.04036831855774,14.5489377975464,-0.0791632160544395,-0.00159189652185887,14.6641836166382,7.0,21.3283672332764,,-0.00467070564627647,328.019989013672,0.0,23.3246440887451,1.0,17.3246440887451,3.63000011444092,7.20324802398682,4.06294870376587,1.64609050750732
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.0,3.53277564048767,,457.002960205078,54.0,0.0,5.11154460906982,0.0,0.407200127840042,0.0518310517072678,0.558491766452789,23.4255065917969,-0.0133705800399184,-0.00369076454080641,11.9034748077393,6.0,17.8069496154785,,-0.0207556448876858,88.0199966430664,0.0,14.8069496154785,0.0,14.6162281036377,2.51999998092651,5.57718801498413,2.95526051521301,1.79999995231628
+InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,15.159595489502,0.0,556.088806152344,182.0,2.20812511444092,0.0,26.0200004577637,0.0,0.0296331718564034,0.0,12.3599882125854,-0.0120891109108925,-0.00252518872730434,11.1661853790283,0.0,10.1661853790283,0.0,-0.000196016044355929,1164.01000976562,0.0,9.16618537902832,0.0,8.16618537902832,11.0,8.64841842651367,5.61535501480103,11.1111106872559
+InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.0,2.94168281555176,,470.634307861328,74.0,0.0,6.4474196434021,17.0699996948242,0.582990348339081,0.23455548286438,0.629416704177856,19.9892673492432,-0.0614552386105061,0.0141267096623778,12.8656148910522,5.0,18.3991374969482,,-0.169323801994324,106.029998779297,1.0,21.2647514343262,1.0,18.9057903289795,3.40828394889832,5.72950744628906,3.02432322502136,1.75
+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-1,0.0,1.31037068367004,0.0,959.0341796875,1935228928.0,3.62324571609497,4.22385740280151,85.0800018310547,1.76436161994934,0.482461780309677,2.40301728248596,22.7071685791016,-0.325257003307343,0.316541910171509,17.6610164642334,0.0,26.570405960083,0.0,-0.429565012454987,817.059997558594,2.0,33.3180313110352,0.0,33.7520942687988,6.80529308319092,9.44855976104736,5.36419868469238,3.0625
+InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,2.0,13.9952611923218,0.0,675.89208984375,174.0,0.0,8.07939052581787,9.22999954223633,0.225176215171814,0.116519190371037,0.293217599391937,13.7744693756104,-0.0512294694781303,-0.018239164724946,14.6641836166382,12.0,18.3283672332764,,0.00758837070316076,420.010009765625,0.0,15.3283681869507,0.0,10.6641836166382,5.02422142028809,7.18175077438354,4.22961568832397,3.0
+InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.0,11.0447807312012,,687.497192382812,233.0,2.04400444030762,6.27247476577759,35.25,0.237791046500206,0.157955780625343,0.239170983433723,15.1344566345215,-0.0744699761271477,-0.00885760132223368,14.8303689956665,6.0,17.3286457061768,,0.00143634167034179,907.02001953125,0.0,15.3286466598511,0.0,10.8303689956665,7.3125,8.83053398132324,5.30994844436646,5.48096895217896
+InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,5.0,0.0,0.0,811.440490722656,89.0,0.0,3.04182171821594,20.2299995422363,1.61306118965149,0.187801614403725,1.93038213253021,42.6254844665527,-0.0110658500343561,-0.0858092233538628,19.1390419006348,6.0,32.2780838012695,,-0.0311210956424475,59.0499992370605,0.0,54.5675621032715,0.0,43.2092895507812,3.1640625,8.06013774871826,4.06874370574951,1.60000002384186
+InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.793700516223907,0.0,339.465759277344,118.0,1.97590124607086,3.0,52.5999984741211,0.142258897423744,0.566212594509125,0.173112526535988,14.0978765487671,-0.290453940629959,0.0839902088046074,11.9925518035889,0.0,14.5414896011353,0.0,-0.320293962955475,374.040008544922,2.0,11.9925518035889,0.0,13.7620601654053,6.69421482086182,6.75431346893311,3.51516723632812,6.40000009536743
+InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,4.0,0.333333343267441,0.0,521.010314941406,91.0,1.43721640110016,4.52174520492554,56.9099998474121,0.603042721748352,0.240013897418976,0.768009126186371,12.4944448471069,-0.0934025794267654,-0.00152873003389686,11.8306474685669,2.0,16.5502986907959,0.0,-0.0877346470952034,251.029998779297,1.0,16.6610164642334,0.0,13.4082860946655,3.59999990463257,6.41899108886719,3.22177743911743,1.9753086566925
+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%29,0.0,1.65096366405487,0.0,929.873413085938,186.0,3.20689177513123,4.6288104057312,82.25,1.68842089176178,0.408514052629471,1.95856809616089,19.0433826446533,-0.299252420663834,0.287437975406647,17.6610164642334,0.0,26.570405960083,0.0,-0.339144915342331,916.049987792969,2.0,30.3180313110352,0.0,27.7555408477783,5.55765581130981,9.89577293395996,5.52292728424072,3.02972650527954
+InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,8.17888736724854,1.0,486.927520751953,116.0,4.01203870773315,0.0,20.3099994659424,0.235278815031052,0.214923158288002,0.268184781074524,12.1344566345215,-0.170691668987274,0.102688163518906,10.8306474685669,0.0,10.8858366012573,0.0,-0.0304331202059984,731.02001953125,0.0,10.9965543746948,1.0,9.99655437469482,8.10000038146973,7.675452709198,4.54057025909424,6.40000009536743
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,177.885971069336,9.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,27.1382598876953,-0.109680347144604,0.0365601144731045,8.85521221160889,0.0,26.1382598876953,3.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,1.33333337306976,3.97903060913086,1.96396100521088,
+InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,3.0,5.11918115615845,,769.15966796875,164.0,3.48040437698364,8.5840425491333,40.5400009155273,0.812740445137024,0.274909675121307,0.995822250843048,15.9089260101318,-0.105018384754658,-0.00693767517805099,15.1627397537231,5.0,19.6610164642334,,-0.100969031453133,659.030029296875,1.0,21.9928302764893,1.0,18.4903964996338,5.77777767181396,8.52628993988037,4.75629377365112,2.99432897567749
+InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,2.0,5.08567523956299,,417.618835449219,67.0,1.70639371871948,5.67623996734619,23.7900009155273,0.426612436771393,0.0959816724061966,0.401657193899155,9.35998821258545,-0.0282039176672697,-0.0172173585742712,9.16618537902832,4.0,11.1661853790283,,0.00482364930212498,184.009994506836,0.0,10.3323707580566,0.0,5.4985556602478,3.23966932296753,5.25661468505859,2.8009569644928,1.70414197444916
+InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,641.813232421875,56.0,0.0,0.0,50.5999984741211,1.29741632938385,0.0211567878723145,0.749063670635223,20.2555065155029,0.0001715820399113,-0.0134859783574939,16.4673233032227,0.0,18.0187110900879,0.0,-0.000799812085460871,385.019989013672,0.0,11.6791410446167,0.0,4.0,3.9375,7.27469635009766,4.6569766998291,7.19999980926514
+InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,1.0,6.08364343643188,,404.672241210938,69.0,0.0,4.74510288238525,44.0800018310547,0.239709228277206,0.0980260223150253,0.211746796965599,10.1344566345215,-0.0554384179413319,0.00853497348725796,9.49827766418457,5.0,12.0517435073853,,-0.00204255152493715,184.020004272461,1.0,9.99655437469482,0.0,5.99655437469482,3.23966932296753,4.83396482467651,2.63429045677185,2.0
+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%29,2.0,3.92513632774353,,744.509521484375,1935228928.0,0.000157717935508117,7.27411651611328,115.069999694824,0.339063942432404,0.50348836183548,0.398394554853439,27.36008644104,-0.267260909080505,0.0627587363123894,26.501443862915,0.0,26.4227981567383,,-0.0235917773097754,689.070007324219,1.0,15.9928302764893,0.0,12.9928302764893,8.16326522827148,10.0411748886108,5.72695827484131,10.8512115478516
+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%2C1-2H3,2.0,10.2197999954224,0.0,982.750549316406,400.0,3.50760173797607,11.9879331588745,52.5999984741211,0.470791757106781,0.543883979320526,0.549710690975189,23.0978755950928,-0.370086222887039,0.168585374951363,21.9925518035889,4.0,27.5414905548096,,-0.0214339457452297,1384.0400390625,2.0,28.9851036071777,0.0,26.9851036071777,10.6875,12.1850347518921,7.12942743301392,7.02551031112671
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.0,0.0,240.728927612305,29.0,0.666666686534882,1.0,25.7800006866455,0.20412415266037,0.126900359988213,0.216506347060204,6.71997594833374,-0.0846203714609146,0.0128357857465744,6.66474103927612,0.0,8.02472877502441,0.0,0.00833440199494362,226.020004272461,0.0,2.0,0.0,0.0,1.63265311717987,3.99156379699707,2.36180734634399,0.979591846466064
+InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,1.0,5.08567523956299,0.0,350.714263916016,60.0,1.67081260681152,3.04182171821594,12.8900003433228,0.19669634103775,0.0777793452143669,0.19669634103775,8.35998821258545,-0.0330088958144188,-0.0127048436552286,8.33237075805664,4.0,9.49855613708496,0.0,0.00502702174708247,233.009994506836,1.0,7.33237028121948,0.0,3.0,3.11111116409302,4.96372127532959,2.83114099502563,1.79999995231628
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,374.542022705078,24.0,0.0,0.0,0.0,1.4578629732132,0.134521722793579,0.0,36.8510131835938,-0.0448405742645264,-0.0672608613967896,12.8069496154785,0.0,29.2324562072754,4.0,0.0448405742645264,5.03999996185303,2.0,34.8510131835938,0.0,0.0,2.22222232818604,5.53557348251343,2.51778674125671,3.0
+InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,1.0,13.4157161712646,,567.954345703125,135.0,2.186856508255,4.79707670211792,0.0,0.219416096806526,0.00121112167835236,0.273001730442047,11.0,-0.000284783745883033,-0.000266181479673833,11.0,5.0,12.0,,-4.99246998515446e-05,619.0,0.0,10.0,0.0,7.0,5.625,7.21517848968506,4.47134399414062,3.78698229789734
+InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,2.0,3.96540641784668,,353.765655517578,54.0,1.3731781244278,4.29827976226807,20.2299995422363,0.370301723480225,0.054429791867733,0.283422887325287,8.77446937561035,-0.0200992170721292,-0.00167577096726745,8.33209228515625,5.0,10.6641836166382,,-0.00554914213716984,200.009994506836,0.0,8.99627590179443,0.0,2.33209204673767,2.51999998092651,4.75661468505859,2.5509569644928,1.48760330677032
+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%2C14H2,4.0,8.131911277771,,899.480651855469,272.0,0.0,12.2879676818848,72.5500030517578,0.558330416679382,0.325040847063065,0.63447767496109,19.6833953857422,-0.166677996516228,0.0722829103469849,19.4945526123047,11.0,27.0993919372559,,-0.142746403813362,569.039978027344,1.0,26.6532897949219,0.0,23.9253253936768,6.25,8.95986270904541,5.02337169647217,3.72889423370361
+InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,5.8963303565979,0.0,673.006164550781,122.0,3.18138217926025,0.0,50.5999984741211,0.0,0.0532336235046387,0.0,22.2555065155029,-0.0292586721479893,0.00104014680255204,15.6791410446167,0.0,14.6791410446167,0.0,0.00268669822253287,639.02001953125,0.0,10.3395700454712,0.0,9.33957004547119,9.0,8.69213008880615,6.37831497192383,9.14285755157471
+InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,1.0,0.0,299.128326416016,74.0,0.894427180290222,1.3731781244278,46.5299987792969,0.244929805397987,0.372097313404083,0.122160486876965,11.3234071731567,-0.21013705432415,0.0149889225140214,9.32836818695068,0.0,11.1028366088867,0.0,0.0649631768465042,252.029998779297,2.0,10.434928894043,0.0,5.66418409347534,4.83950614929199,5.38503074645996,2.61670446395874,4.5
+InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,4.0,1.19055080413818,,792.606689453125,91.0,0.0,6.99654006958008,37.2999992370605,1.0988085269928,0.233535155653954,1.82950043678284,99.0651168823242,-0.0624898485839367,-0.00782478600740433,22.9695358276367,5.0,38.6069793701172,,-0.0594596602022648,115.040000915527,1.0,47.1331367492676,1.0,77.639533996582,3.59999990463257,8.51543426513672,4.36664581298828,1.9753086566925
+InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.0,3.30192732810974,,476.743927001953,58.0,0.0,5.65685415267944,26.0200004577637,0.489075571298599,0.0304300915449858,0.385721743106842,51.6180801391602,-0.00926522258669138,-0.00133987504523247,13.8188610076904,6.0,21.6377220153809,,-0.000647097884211689,140.020004272461,0.0,18.6377220153809,0.0,7.81886053085327,2.51999998092651,5.85071229934692,3.09202289581299,1.79999995231628
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,0.0,362.415679931641,24.0,0.0,0.0,0.0,1.94381725788116,0.20918470621109,0.0,36.8510131835938,-0.0697282329201698,-0.104592353105545,12.8069496154785,0.0,29.2324562072754,4.0,0.0697282329201698,19.0400009155273,0.0,34.8510131835938,0.0,0.0,2.22222232818604,5.69027423858643,2.95194792747498,3.0
+InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,2.0,3.30192732810974,,538.196472167969,88.0,3.88832259178162,5.65685415267944,3.24000000953674,0.685786485671997,0.0829566419124603,0.540862739086151,10.3599882125854,-0.0558863766491413,0.00952425319701433,10.498556137085,5.0,13.3323707580566,,0.00554840033873916,439.010009765625,0.0,11.3323707580566,0.0,6.16618537902832,3.40828394889832,6.75661468505859,3.43940114974976,2.28571438789368
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,0.0,450.91650390625,96.0,0.0,0.0,79.4800033569336,0.444746911525726,0.279083609580994,0.195091232657433,18.3966674804688,-0.215917870402336,0.0902719870209694,14.0557765960693,0.0,16.3291130065918,0.0,0.0347242802381516,271.049987792969,1.0,13.6323146820068,0.0,8.66633987426758,5.76000022888184,6.97463417053223,3.84184956550598,5.53086423873901
+InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,2.0,4.94145393371582,,443.977172851562,112.0,0.0,6.26120090484619,17.0699996948242,0.450940012931824,0.399866342544556,0.437986493110657,17.2806015014648,-0.233165442943573,0.0451923012733459,14.077446937561,4.0,23.5835800170898,,0.0262911561876535,157.039993286133,1.0,19.1548938751221,1.0,15.1548948287964,3.80622839927673,5.92889308929443,3.16269135475159,2.77777767181396
+InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,2.0,3.96540641784668,,384.353973388672,54.0,0.0,4.29827976226807,20.2299995422363,0.409902840852737,0.0881220549345016,0.312728554010391,16.4872226715088,-0.0187772326171398,-0.0415751188993454,10.2838296890259,6.0,14.5676584243774,,0.0168833639472723,113.019996643066,0.0,15.49964427948,0.0,4.28382921218872,2.51999998092651,4.89050817489624,2.61790370941162,1.48760330677032
+InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,11.2405834197998,0.0,458.653198242188,122.0,4.25040102005005,0.0,0.0,0.0,0.0027289274148643,0.0,10.0,-0.000875590892974287,-0.000432746193837374,9.0,2.0,8.0,0.0,-1.97048047994031e-05,639.0,2.0,7.0,2.0,6.0,9.0,6.81155490875244,4.13299322128296,9.14285755157471
+InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,6.40992593765259,0.0,502.193420410156,118.0,1.39613628387451,5.14491653442383,26.2999992370605,0.28739070892334,0.267305880784988,0.377112537622452,12.5489377975464,-0.174462333321571,0.0612367428839207,11.9962759017944,1.0,15.1028366088867,0.0,-0.0104256104677916,515.02001953125,2.0,12.6604595184326,1.0,8.99627590179443,4.79289960861206,6.71383762359619,4.15737056732178,3.26530623435974
+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%2C1-3H3,4.0,10.4966163635254,0.0,1156.4736328125,339.0,4.59843301773071,13.3479442596436,26.2999992370605,1.575115442276,0.255403369665146,1.60090887546539,20.5489387512207,-0.105805061757565,-0.0223246999084949,20.9962768554688,10.0,29.6604595184326,,0.0119964824989438,1102.02001953125,1.0,27.9925518035889,1.0,22.6604595184326,6.63520431518555,11.5126485824585,6.32536029815674,4.5
+InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,2.38110160827637,0.0,246.400985717773,65.0,2.24957680702209,1.04004192352295,26.2999992370605,0.0589255653321743,0.270854264497757,0.0416666679084301,9.54893779754639,-0.165358111262321,0.0505840703845024,7.99627590179443,0.0,8.77074527740479,0.0,-0.0157024636864662,305.019989013672,1.0,5.66418409347534,0.0,4.66418409347534,5.14285707473755,5.43781709671021,2.90403032302856,7.19999980926514
+InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,3.0,1.65096366405487,,423.152557373047,67.0,0.0,5.85380077362061,40.4599990844727,0.40541335940361,0.148981004953384,0.383877635002136,18.2616920471191,-0.0269017349928617,-0.0489269830286503,11.6159210205078,6.0,17.2318420410156,,-0.0059116818010807,124.029998779297,0.0,16.006311416626,0.0,9.54790687561035,2.72222232818604,5.26037120819092,2.75219416618347,1.70414197444916
+InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,1.0,7.73231601715088,,371.371765136719,60.0,0.0,3.96540641784668,26.0200004577637,0.20412415266037,0.0343494042754173,0.196418553590775,8.35998821258545,-0.0175299253314734,-0.000353250652551651,8.16618537902832,5.0,9.16618537902832,,0.000638590950984508,233.009994506836,0.0,7.33237028121948,0.0,3.33237051963806,3.11111116409302,4.67120838165283,2.6724853515625,1.79999995231628
+InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,0.0,0.0,355.050231933594,43.0,0.0,0.0,20.2299995422363,1.02730774879456,0.0750840380787849,1.11406552791595,8.77446937561035,-0.0243248660117388,-0.011153245344758,7.33209180831909,0.0,9.66418361663818,0.0,-0.00209324085153639,473.010009765625,0.0,9.32836818695068,0.0,4.0,3.11111116409302,6.17926454544067,3.23426651954651,2.8125
+InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,0.0,159.586837768555,19.0,0.5,1.0,52.0400009155273,0.136082768440247,0.0633089244365692,0.0,5.71997594833374,-0.0145403733476996,-0.031295120716095,4.33237028121948,0.0,4.4985556602478,0.0,0.01418103184551,176.020004272461,0.0,2.52617335319519,0.0,0.0,2.25,3.43915748596191,1.72718024253845,4.0
+InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,0.908560276031494,2.0,871.670166015625,119.0,2.21041893959045,4.30176639556885,72.7099990844727,1.11489295959473,0.38701993227005,1.69744086265564,21.3966674804688,-0.213902652263641,0.154560446739197,16.3310813903809,0.0,25.0227737426758,0.0,-0.3128522336483,469.049987792969,2.0,30.3364334106445,0.0,30.0001106262207,4.48148155212402,8.55698871612549,4.66882371902466,2.08333325386047
+InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.0,2.7494592666626,0.0,580.630432128906,84.0,0.0,7.30836629867554,17.0699996948242,0.699150860309601,0.191833645105362,0.799457132816315,26.1999759674072,-0.0621572472155094,0.00090843508951366,14.2355670928955,5.0,21.1390419006348,,-0.0639977529644966,106.029998779297,1.0,22.4228706359863,1.0,22.2123985290527,3.40828394889832,6.48543643951416,3.39630460739136,1.99111115932465
+InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,8.45335292816162,0.0,446.057952880859,107.0,0.0,4.19535875320435,33.1199989318848,0.20407934486866,0.163015842437744,0.244447663426399,11.1344566345215,-0.0769496932625771,0.00411953218281269,10.6644620895386,2.0,11.6644620895386,0.0,-0.00846162531524897,351.019989013672,2.0,9.66446208953857,0.0,6.49827718734741,4.76033067703247,5.8251485824585,3.43019580841064,3.11111116409302
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,91.8749542236328,6.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,18.4255065917969,-0.0697282329201698,0.0174320582300425,5.90347480773926,0.0,8.71275329589844,2.0,0.0,10.0200004577637,0.0,0.0,0.0,0.0,2.0,2.97489356994629,1.60356748104095,0.0
+InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,2.52506470680237,0.0,556.8154296875,74.0,2.74635624885559,0.0,50.5999984741211,0.0,0.0553488358855247,0.0,20.2555065155029,-0.0290999952703714,-0.0148008465766907,13.6791410446167,0.0,12.6791410446167,0.0,0.029118612408638,385.019989013672,0.0,11.1277532577515,0.0,7.33957052230835,7.0,7.27791690826416,5.37831497192383,7.19999980926514
+InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,2.94168281555176,1.0,318.789672851562,54.0,3.26598644256592,0.0,23.4699993133545,0.428031176328659,0.183996796607971,0.431720674037933,9.13445663452148,-0.0877182856202126,-0.0672216787934303,7.83064794540405,0.0,7.83064794540405,0.0,0.094958208501339,428.019989013672,0.0,7.55346584320068,0.0,5.66418409347534,5.14285707473755,5.72285413742065,3.17912459373474,3.67346930503845
+InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.0,3.30192732810974,,338.637329101562,88.0,0.0,5.65685415267944,34.1399993896484,0.262696802616119,0.12105143815279,0.220364063978195,13.4109706878662,-0.0167280063033104,-0.0118653699755669,11.8549022674561,6.0,15.9345941543579,,0.000860255968291312,106.040000915527,0.0,13.8243083953857,0.0,8.07633781433105,3.40828394889832,4.95107555389404,2.59910464286804,2.28571438789368
+InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,0.0,0.0,284.8349609375,29.0,0.0,0.0,17.0699996948242,1.36237239837646,0.119342818856239,0.352062076330185,7.77446889877319,-0.0247023515403271,-0.0298556350171566,6.33209180831909,1.0,9.66418361663818,0.0,-0.00511342333629727,282.010009765625,0.0,6.99627590179443,0.0,0.0,1.85185182094574,5.40824842453003,2.45412421226501,2.66666674613953
+InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,4.0,1.0,,763.774658203125,157.0,2.03253102302551,5.08567523956299,44.7599983215332,0.765301525592804,0.590838313102722,1.01720929145813,18.0978755950928,-0.282817363739014,-0.110988728702068,17.3246440887451,6.0,22.6567363739014,,0.165453568100929,631.039978027344,0.0,28.5377655029297,0.0,28.2019500732422,5.91499996185303,9.28769397735596,4.45192527770996,2.76543211936951
+InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,15.159595489502,0.0,645.704162597656,239.0,3.91727495193481,2.20812511444092,17.0699996948242,0.102062076330185,0.121041655540466,0.0721687823534012,14.7744693756104,-0.0234891343861818,-0.0351925380527973,13.3320922851562,1.0,13.6641836166382,0.0,-0.00172985868994147,1339.01000976562,0.0,11.3320922851562,0.0,10.3320922851562,11.0769233703613,9.97931575775146,6.26478433609009,13.0909090042114
+InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,3.96540641784668,0.0,218.281509399414,38.0,3.61440801620483,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,0.0,4.0,0.0,0.0,331.0,0.0,3.0,0.0,2.0,5.0,4.8284273147583,2.91421365737915,5.33333349227905
+InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,3.0,2.38110160827637,,845.779113769531,83.0,0.0,5.3686580657959,0.0,1.32344186306,0.148241385817528,2.47606730461121,41.8510131835938,-0.061004500836134,0.0393156111240387,18.8069496154785,5.0,34.4231796264648,,-0.122636020183563,115.040000915527,0.0,34.5173721313477,0.0,62.2741928100586,3.59999990463257,8.34497451782227,4.47589302062988,1.9753086566925
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,1.0,718.696838378906,161.0,0.0,0.0,99.7900009155273,0.739745199680328,0.500825941562653,0.80246776342392,23.5311241149902,-0.35731640458107,0.0755857601761818,18.8864231109619,0.0,23.3808555603027,0.0,0.117517948150635,494.070007324219,2.0,27.8798160552979,0.0,22.164493560791,7.3125,9.33009624481201,4.91400766372681,5.48096895217896
+InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,3.0,8.60926532745361,,963.81689453125,217.0,0.0,12.6136083602905,17.0699996948242,0.828795671463013,0.220968261361122,0.838208794593811,59.3925476074219,-0.0819059908390045,-0.0102900052443147,22.317138671875,8.0,33.3019065856934,,-0.0587615855038166,366.029998779297,2.0,32.9660911560059,0.0,22.3686027526855,5.36507940292358,9.43822479248047,5.26788663864136,2.98224854469299
+InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,1.65096366405487,0.0,759.186584472656,73.0,3.13824582099915,3.96540641784668,17.0699996948242,4.49470043182373,0.118140250444412,5.87306785583496,11.7744693756104,-0.0253007356077433,-0.0258152820169926,12.3320922851562,1.0,21.6641845703125,0.0,-0.00740462262183428,674.010009765625,0.0,20.3283672332764,0.0,3.99627590179443,1.83673465251923,7.6069188117981,4.51640272140503,0.665972948074341
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,1.0,6.08364343643188,,300.981719970703,45.0,0.0,3.04182171821594,26.0200004577637,0.111111111938953,0.0153829231858253,0.096225045621395,7.35998821258545,-0.00502963690087199,-0.00247410940937698,7.16618537902832,6.0,8.33237075805664,,-0.000180991701199673,154.009994506836,0.0,5.33237028121948,0.0,1.16618525981903,2.34375,3.96410155296326,2.19935870170593,1.5
\ 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 480c31f..55a61f5 100644
--- a/cv/data/csv/LOAEL_all_pc.csv
+++ b/cv/data/csv/LOAEL_all_pc.csv
@@ -1,440 +1,440 @@
-SMILES,PolarSurfaceArea,MDEO-11,ALogP,khs.dsssP,VP-0,VC-3,PPSA-3,TopoPSA,VPC-4,DPSA-3,VPC-5,VP-3,FPSA-3,ATSm1,VP-4,RPSA,ATSc3,khs.dO,TPSA,ATSm2,ATSc4,BCUTp-1l,VP-5,Weta3.unity,VP-6,RHSA,BCUTw-1h,ALogp2,Wlambda2.unity,BCUTc-1l
-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%2C4-6H2,39.94,0.0,1.80680000782013,0.0,13.9321451187134,1.4749641418457,21.1225452423096,,2.23521614074707,55.6467895507812,3.84781551361084,4.8261604309082,0.0385616086423397,80.5380325317383,4.03802442550659,0.0562572553753853,-0.0625816434621811,0.0,30.8155307769775,33.411247253418,0.0842152461409569,6.40316152572632,2.58812427520752,0.475431561470032,1.76239788532257,0.943742752075195,78.9183349609375,3.26452612876892,4.35632991790771,-0.366448760032654
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,6.48,0.0,1.37639999389648,0.0,9.5512809753418,0.697213590145111,15.7433795928955,,1.33956229686737,19.9292030334473,1.57294845581055,3.68120312690735,0.0339683033525944,14.7199764251709,2.48398947715759,0.024783443659544,-0.022059790790081,0.0,11.4864482879639,15.9971113204956,0.0430801846086979,5.90059566497803,1.93499660491943,0.538369715213776,1.09885156154633,0.975216567516327,14.0040864944458,1.89447700977325,1.83382594585419,-0.306241393089294
-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,20.23,0.0,4.09600019454956,,13.7354831695557,2.46805334091187,13.8408880233765,20.2299995422363,3.2610764503479,54.3480491638184,4.27517080307007,4.25868463516235,0.0268821027129889,59.3382377624512,2.78280520439148,0.0646093785762787,-0.105688974261284,,33.2656707763672,31.0907783508301,0.0800458118319511,6.2119197845459,1.83735752105713,0.466978311538696,1.0295535326004,0.935390651226044,34.9729804992676,16.7772159576416,2.59642195701599,-0.374137967824936
-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%29,163.12,0.381571412086487,1.67869997024536,0.0,17.9058933258057,0.73442941904068,43.150016784668,163.119995117188,1.17988204956055,100.373832702637,1.52087438106537,4.42312240600586,0.0573301054537296,43.2145195007324,2.99299693107605,0.31302610039711,0.51707923412323,0.0,235.601898193359,39.6578788757324,-0.346795171499252,4.5009388923645,2.0487334728241,0.455560445785522,1.23961889743805,0.686973929405212,31.9720726013184,2.81803369522095,5.8393497467041,-0.375667214393616
-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%2C3-4H2,62.68,0.25,2.72370004653931,0.0,12.8249940872192,2.80946946144104,22.2399044036865,385.959991455078,5.94472932815552,70.7686386108398,5.07513189315796,6.16645097732544,0.0382685363292694,56.8876953125,3.44831490516663,0.207074642181396,-0.0395347066223621,2.0,120.342208862305,31.5867538452148,-0.0138863427564502,6.02031230926514,2.69017839431763,0.49659463763237,1.70590054988861,0.792925357818604,34.9720077514648,7.41854190826416,1.94151604175568,-0.279619425535202
-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%29,69.19,0.0,0.847299993038177,0.0,8.51988410949707,0.275466829538345,16.7741432189941,,0.36317178606987,39.1198272705078,0.55086213350296,1.61436033248901,0.0361108966171741,22.5126934051514,1.15374362468719,0.110640592873096,0.368721663951874,0.0,51.3944931030273,16.6135902404785,-0.405190736055374,5.23425388336182,0.649015843868256,0.507482647895813,0.399184584617615,0.889359414577484,34.9693794250488,0.717917263507843,3.4685389995575,-0.263485193252563
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,49.36,0.5,1.09829998016357,0.0,7.97065448760986,0.476120948791504,18.6038188934326,46.5299987792969,0.649613857269287,66.2512512207031,0.807590544223785,1.77554035186768,0.0396778434514999,30.7489147186279,1.1948025226593,0.28089651465416,-0.18852624297142,1.0,131.704437255859,18.2318420410156,0.202839002013206,3.68154907226562,0.64647251367569,0.550114393234253,0.354987353086472,0.719103515148163,34.970157623291,1.20626294612885,1.88705563545227,-0.333451598882675
-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%2C1H3,85.62,0.814325273036957,0.523899972438812,0.0,13.2194185256958,1.40758347511292,15.4740304946899,,2.23980665206909,66.0915222167969,2.90940475463867,4.6666431427002,0.026817524805665,38.0917510986328,3.34725308418274,0.20886005461216,-0.0147260650992393,3.0,120.51473236084,37.5815582275391,-0.0769924074411392,3.79495692253113,2.25339484214783,0.564803242683411,1.35009622573853,0.791139960289001,31.9720726013184,0.27447122335434,3.46605968475342,-0.29720264673233
-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%2C1H3,94.88,1.44224953651428,2.60640001296997,0.0,14.921350479126,0.895420014858246,10.9248304367065,71.5199966430664,1.81182384490967,58.5686683654785,2.28189277648926,4.25312232971191,0.0186255127191544,45.8987693786621,2.81618618965149,0.0350969843566418,0.0411930680274963,4.0,20.58620262146,36.3236694335938,-0.0091674504801631,,1.95818734169006,0.448936611413956,1.12224113941193,0.964902997016907,,6.79332113265991,4.11114263534546,
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,9.23,0.0,1.61650002002716,0.0,6.87234973907471,0.164266422390938,14.5995445251465,9.22999954223633,0.313275456428528,27.0275440216064,0.347867757081985,1.47491872310638,0.033822376281023,11.7744693756104,0.907471597194672,0.0500759594142437,0.00200196006335318,0.0,21.61545753479,11.6641836166382,0.0071904007345438,4.72514009475708,0.535497665405273,0.537135899066925,0.243633925914764,0.949924051761627,15.9979438781738,2.61307215690613,1.42434084415436,-0.377474039793015
-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%2C1-4H3,52.6,0.200000002980232,-0.770600020885468,0.0,18.1681632995605,0.635919213294983,20.2668056488037,52.5999984741211,1.36898148059845,43.5171699523926,1.51242673397064,5.35370397567749,0.0255425330251455,31.0978755950928,3.17791032791138,0.0809686258435249,0.196051120758057,2.0,64.2448196411133,29.9925518035889,-0.035453774034977,5.07698106765747,2.07339024543762,0.488560795783997,1.06930863857269,0.919031381607056,15.9979391098022,0.59382438659668,7.3304615020752,-0.312484472990036
-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%2C1H3,37.95,0.0,3.51950001716614,0.0,14.5674390792847,1.16459262371063,17.0628795623779,,2.60053944587708,67.0000686645508,4.22801399230957,5.16219615936279,0.0256317742168903,79.9714202880859,3.99592351913452,0.0935328975319862,0.0519969090819359,0.0,62.2641487121582,34.6786918640137,0.0612847097218037,4.25599956512451,2.63785648345947,0.417648732662201,1.59174394607544,0.906467080116272,78.9183349609375,12.3868799209595,3.93209099769592,-0.366027414798737
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,40.46,0.5,0.89980000257492,0.0,5.37345790863037,1.90012776851654,13.5972814559937,40.4599990844727,1.19230616092682,50.5255699157715,0.376418590545654,0.878310084342957,0.0459544435143471,31.687198638916,0.0,0.351596266031265,-0.170003339648247,0.0,104.032455444336,12.5193958282471,0.119563356041908,5.02549982070923,0.0,0.60530686378479,0.0,0.648403704166412,34.9710578918457,0.809640049934387,0.995900630950928,-0.36408331990242
-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%29,147.5,0.94494080543518,0.092399999499321,0.0,15.3539524078369,0.78316992521286,32.34619140625,,1.30600559711456,76.1816329956055,1.75068759918213,4.01658630371094,0.0493182651698589,45.5127906799316,2.71217250823975,0.141332432627678,0.523445844650269,2.0,92.695182800293,41.0039138793945,-0.682976067066193,4.86064481735229,1.7058641910553,0.659549355506897,0.910924196243286,0.858667552471161,34.9693794250488,0.00853776000440121,4.14237022399902,-0.352581053972244
-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%2C11-15H2,37.64,0.0,-0.0520000010728836,0.0,13.696403503418,0.546148478984833,26.6718063354492,,1.15266513824463,55.8820266723633,1.40609633922577,4.38994264602661,0.0412270873785019,27.3564777374268,2.9847207069397,0.162447020411491,-0.0241902191191912,1.0,105.094871520996,28.2433586120605,0.0597036592662334,4.00921106338501,2.08001637458801,0.56886875629425,1.14152884483337,0.837552964687347,18.9984073638916,0.00270400010049343,4.12631511688232,-0.30075791478157
-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%2C1-2H3,115.41,0.5,1.4592000246048,1.0,11.7784557342529,1.09271574020386,17.804500579834,103.730003356934,1.58301293849945,37.5078125,2.44412589073181,4.27851963043213,0.0310157872736454,34.0105018615723,3.24698185920715,0.0264896377921104,0.308358460664749,2.0,15.2062816619873,33.4600944519043,-0.193633466959,,1.36853063106537,0.493283838033676,0.787162601947784,0.973510384559631,,2.12926459312439,3.86405658721924,
-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%2C1-3H3,26.3,0.0,3.78710007667542,0.0,15.0352993011475,1.83852887153625,17.0127239227295,26.2999992370605,2.95671677589417,79.0267639160156,2.85223865509033,4.86746454238892,0.0259280242025852,46.7760009765625,2.70314836502075,0.255775094032288,0.00934505928307772,1.0,167.82731628418,35.0205078125,-0.103439927101135,3.81365442276001,1.76588320732117,0.497659742832184,0.955172955989838,0.744224905967712,34.9688529968262,14.3421268463135,2.69660663604736,-0.310498237609863
-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%29,62.13,0.94494080543518,-0.372999995946884,0.0,10.5196094512939,0.780680179595947,15.6019840240479,,1.73547291755676,60.0263633728027,2.52521157264709,4.06366586685181,0.0275180879980326,23.1854400634766,3.04266119003296,0.295743435621262,-0.0201221220195293,2.0,167.678237915039,23.0766162872314,-0.324326545000076,4.42281818389893,2.40812182426453,0.465779662132263,1.54974961280823,0.704256534576416,18.9984073638916,0.139128997921944,4.57709455490112,-0.350564539432526
-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%29,94.48,0.650697648525238,-0.606299996376038,0.0,10.9675388336182,1.04977834224701,19.6514778137207,,2.35481786727905,61.9357719421387,2.13377785682678,3.45281791687012,0.0363657176494598,22.4033718109131,1.81507468223572,0.296625673770905,0.011766810901463,2.0,160.2919921875,21.99338722229,0.0456334538757801,4.41109037399292,1.07149112224579,0.55157470703125,0.590678095817566,0.703374326229095,16.0061454772949,0.367599695920944,2.59440207481384,-0.330944091081619
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,58.43,0.0,-0.402099996805191,0.0,7.87578678131104,0.564040184020996,22.241325378418,,1.27638912200928,41.5180702209473,2.11804819107056,3.16962599754333,0.0469653494656086,20.2077178955078,2.59290361404419,0.0156103176996112,0.0696611776947975,0.0,7.39256000518799,19.5304851531982,-0.0235239528119564,,1.63940167427063,0.512647390365601,0.989389538764954,0.984389662742615,,0.161684408783913,2.77063632011414,
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,69.67,0.0,0.24609999358654,0.0,4.72474479675293,0.102062076330185,,59.0,0.20412415266037,,0.102062076330185,1.0,,13.9738206863403,0.25,,0.371464520692825,1.0,,12.9699382781982,-0.193221598863602,2.13974642753601,0.0,,0.0,,30.973762512207,0.060565210878849,,-0.342266112565994
-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%2C1H3,46.53,0.333333343267441,2.66939997673035,0.0,12.8574056625366,0.816502928733826,22.1373271942139,46.5299987792969,1.5047060251236,58.6848754882812,1.81020605564117,3.59878826141357,0.0321418233215809,38.7489128112793,2.27206492424011,0.0850955322384834,-0.0870365798473358,1.0,58.6086120605469,27.2318420410156,0.123690098524094,5.05576229095459,1.59427058696747,0.397626757621765,0.945567429065704,0.914904475212097,34.969856262207,7.12569618225098,5.03295993804932,-0.371003687381744
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,20.23,0.0,1.85249996185303,,7.14336585998535,0.220051839947701,23.240083694458,20.2299995422363,0.491756230592728,38.5101127624512,0.650328814983368,1.9888436794281,0.0561859980225563,13.7744693756104,1.3354606628418,0.15138803422451,-0.00858548190444708,,62.6182823181152,14.3320922851562,-0.00100874260533601,5.38322877883911,0.861140131950378,0.547465980052948,0.345625728368759,0.848611950874329,15.9949178695679,3.43175625801086,1.49839532375336,-0.359803706407547
-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%29,41.82,0.0,2.53099989891052,0.0,8.95737648010254,0.522541344165802,23.3483619689941,41.8199996948242,1.13498711585999,40.7583274841309,1.19711399078369,2.30096840858459,0.0487185381352901,15.9089260101318,1.20593225955963,0.211053773760796,0.193345576524734,0.0,101.147537231445,15.3286466598511,-0.0716546773910522,4.705153465271,0.64602142572403,0.499849766492844,0.362743228673935,0.788946211338043,15.9959211349487,6.40596103668213,2.81213045120239,-0.325478434562683
-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%29,89.85,0.0,1.94060003757477,0.0,10.4608125686646,1.66592991352081,18.9388294219971,,2.49291849136353,36.7588844299316,2.29290461540222,3.26831603050232,0.0388207025825977,23.3421745300293,1.75066792964935,0.128195077180862,0.231188908219337,0.0,62.5404624938965,20.1949462890625,-0.175473555922508,,1.0059118270874,0.732638776302338,0.732898950576782,0.87180495262146,,3.76592826843262,2.19673347473145,
-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%29,67.12,0.0,2.3306999206543,0.0,10.1821212768555,0.550634443759918,20.9774875640869,67.120002746582,1.44158387184143,45.7957534790039,2.15218544006348,3.09059166908264,0.041747123003006,23.036678314209,2.20429730415344,0.206849575042725,0.20555567741394,0.0,103.939720153809,19.6682167053223,-0.0877036303281784,4.74230575561523,0.854770064353943,0.518890023231506,0.55296003818512,0.793150424957275,31.972677230835,5.43216228485107,2.72131514549255,-0.325481832027435
-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%29,62.13,0.200000002980232,3.57340002059937,0.0,17.1222381591797,1.98922491073608,22.0529766082764,62.1300010681152,2.16961765289307,48.801197052002,2.81161236763,4.23605346679688,0.0336275547742844,30.0433826446533,2.94691467285156,0.13692219555378,-0.0263460818678141,1.0,89.7936782836914,30.1869125366211,0.110904671251774,5.01309537887573,1.63872146606445,0.53742516040802,0.856932818889618,0.863077819347382,15.9969339370728,12.7691879272461,6.30729818344116,-0.348608404397964
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,72.27,0.0,-1.55309998989105,0.0,4.83396482467651,0.244108095765114,22.1517696380615,72.2699966430664,0.342518478631973,46.4285926818848,0.306271016597748,1.05158722400665,0.0697155371308327,10.4944448471069,0.572996973991394,0.284641683101654,-0.0267242919653654,0.0,90.443489074707,9.66446208953857,-0.000209629492019303,4.93480730056763,0.32458508014679,0.55563223361969,0.0909610167145729,0.715358316898346,15.9949169158936,2.4121196269989,2.22706651687622,-0.358840972185135
-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%2C1-3H3,57.01,0.0,1.78460001945496,0.0,12.6985683441162,1.70994091033936,23.022590637207,,1.63339912891388,46.3908767700195,1.64580571651459,3.24919033050537,0.0399802885949612,30.3416557312012,1.95267963409424,0.068212129175663,-0.0536391399800777,1.0,39.279857635498,25.1389274597168,0.114303968846798,5.64551162719727,1.24813079833984,0.391821593046188,0.681388914585114,0.931787848472595,34.9688529968262,3.18479704856873,4.34050989151001,-0.318038731813431
-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%2C5-6H2,20.31,0.0,2.27290010452271,0.0,11.1354570388794,0.779419720172882,13.7125215530396,,1.81168293952942,65.6254959106445,2.30941414833069,3.95567321777344,0.02691107429564,40.0660972595215,2.63085842132568,0.109774589538574,0.0519745349884033,1.0,55.9355735778809,26.4794769287109,-0.0421551801264286,3.64433979988098,1.58332753181458,0.570798993110657,0.923632979393005,0.890225410461426,34.970157623291,5.16607427597046,1.98190248012543,-0.277788400650024
-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%29,110.36,0.94494080543518,-0.740000009536743,0.0,8.37303352355957,0.576769828796387,24.3674583435059,110.360000610352,0.914551973342896,61.9950332641602,0.938388526439667,2.2693989276886,0.0514230169355869,24.9456043243408,1.31902575492859,0.196419209241867,0.282069772481918,2.0,93.0757675170898,25.2246952056885,-0.266479015350342,4.78882455825806,0.836329340934753,0.591616928577423,0.424434900283813,0.80358076095581,31.9720726013184,0.547599971294403,2.33672308921814,-0.324948310852051
-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%29,91.8,0.25,1.60029995441437,0.0,15.4774780273438,0.99232703447342,36.4444465637207,26.0200004577637,2.01674127578735,99.1955261230469,2.89702010154724,4.88291597366333,0.049526758491993,52.1271514892578,3.45775604248047,0.244824275374413,0.0137826073914766,1.0,180.154846191406,35.8764953613281,-0.0387717559933662,4.82375860214233,2.33010578155518,0.587415814399719,1.30397474765778,0.755175709724426,34.9708557128906,2.56096005439758,2.89866065979004,-0.376547127962112
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,69.86,0.0,-1.34529995918274,0.0,4.57369136810303,0.120451420545578,26.0831203460693,,0.184552550315857,58.6762351989746,0.146361693739891,0.805794417858124,0.0755737572908401,10.8544330596924,0.421376675367355,0.398116767406464,-0.139307796955109,0.0,137.403884887695,10.1630182266235,0.0910447984933853,4.72127294540405,0.224254429340363,0.577394306659698,0.055412694811821,0.601883232593536,15.9949178695679,1.80983209609985,1.1072735786438,-0.343515545129776
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,87.16,0.16666667163372,0.144099995493889,1.0,8.77592658996582,0.358251690864563,20.8276863098145,87.1600036621094,0.567122519016266,49.6261215209961,0.595967471599579,1.61650276184082,0.047527588903904,23.8827476501465,0.77428275346756,0.296775460243225,0.625794887542725,1.0,130.053863525391,24.4017448425293,-0.375981628894806,3.19767260551453,0.351152956485748,0.45709103345871,0.093300461769104,0.703224539756775,30.973762512207,0.02076480910182,3.11003184318542,-0.345191687345505
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,40.13,0.5,0.914099991321564,0.0,3.56256866455078,0.222420245409012,12.4815225601196,37.2999992370605,0.229144126176834,35.9844818115234,0.0,0.36509120464325,0.0450127832591534,7.54893827438354,0.0,0.363789409399033,0.0317592620849609,1.0,100.874588012695,5.66418409347534,-0.015347714535892,3.81212067604065,0.0,0.497310429811478,0.0,0.636210560798645,15.9982576370239,0.835578799247742,1.55701792240143,-0.347090244293213
-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%2C1H3,67.87,0.25,2.04679989814758,0.0,15.1631107330322,0.82171767950058,31.8840007781982,67.870002746582,1.6135162115097,66.4640045166016,2.05933499336243,4.48398685455322,0.044808279722929,31.8178520202637,2.94642210006714,0.172660902142525,0.0550541058182716,2.0,122.859443664551,33.8510971069336,-0.00748017523437738,4.81622886657715,1.88280165195465,0.520700514316559,0.90139901638031,0.827339112758636,15.9979410171509,4.18939018249512,2.73957896232605,-0.310031056404114
-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%2C1-2H3,107.65,1.19526600837708,1.70640003681183,0.0,16.8212966918945,0.889720618724823,14.2054824829102,95.9700012207031,1.52536106109619,79.4513626098633,1.61464357376099,4.08555507659912,0.0198332015424967,49.0001564025879,2.47410488128662,0.145933836698532,0.0704896375536919,4.0,104.524749755859,39.6269454956055,0.194837480783463,,1.63108313083649,0.53574126958847,0.844091057777405,0.85406619310379,,2.91180086135864,2.78870129585266,
-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%2C1-4H3,138.26,0.200000002980232,1.96410000324249,1.0,13.9392910003662,2.54792833328247,20.2628116607666,138.259994506836,4.71259880065918,46.2731132507324,5.73584890365601,7.77814102172852,0.0324585326015949,41.552734375,4.95241498947144,0.148675918579102,0.359758257865906,2.0,92.8135681152344,38.9669189453125,-0.214574784040451,4.69878768920898,3.24008440971375,0.584064185619354,1.84157657623291,0.851324081420898,31.9730739593506,3.85768890380859,5.3511176109314,-0.355016529560089
-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%2C1-2H3,106.97,0.474957138299942,2.5239999294281,0.0,19.422830581665,1.20629966259003,,,2.29267644882202,,3.31564044952393,5.64628505706787,,54.7201347351074,4.06683444976807,,0.592566967010498,3.0,,47.707202911377,-0.322976619005203,2.9291844367981,2.83736801147461,,1.75611245632172,,34.9688529968262,6.37057590484619,,-0.347491890192032
-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%29,152.55,1.42381393909454,-0.924499988555908,0.0,15.4010343551636,0.876264572143555,31.7851371765137,149.059997558594,1.61584210395813,73.3391952514648,2.03703379631042,4.00885057449341,0.04516277089715,39.5745086669922,2.58945727348328,0.166937604546547,0.859729170799255,3.0,117.489135742188,40.5504531860352,-0.780903875827789,4.75804424285889,1.67014670372009,0.520964980125427,0.798663198947906,0.833062410354614,31.9720726013184,0.854700267314911,4.76834487915039,-0.347641468048096
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,20.31,0.0,0.916499972343445,0.0,9.16056346893311,0.461833924055099,13.3120212554932,20.3099994659424,0.842932224273682,35.2292747497559,1.24959719181061,2.16240191459656,0.0295130610466003,22.8472099304199,1.51186549663544,0.0601002462208271,-0.0649284422397614,1.0,27.1085338592529,16.7823848724365,0.0821291282773018,5.30953884124756,0.900659799575806,0.510793209075928,0.289362192153931,0.939899742603302,34.9688529968262,0.839972257614136,2.29300928115845,-0.278086930513382
-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%29,49.36,0.5,1.17599999904633,0.0,7.83676099777222,0.4567950963974,16.1605281829834,46.5299987792969,0.613013684749603,49.9768028259277,0.746724545955658,1.7232232093811,0.0396862663328648,23.0361614227295,1.14091062545776,0.265288710594177,-0.149943381547928,1.0,108.027435302734,16.2801055908203,0.153265193104744,3.63577699661255,0.62962019443512,0.520021796226501,0.338086396455765,0.734711289405823,34.9688529968262,1.38297605514526,2.53394317626953,-0.335414826869965
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,83.87,0.721124768257141,-0.419200003147125,0.0,6.59691476821899,0.274059772491455,12.4669170379639,83.870002746582,0.610594511032104,38.9994506835938,0.77232825756073,1.54469537734985,0.0354695059359074,15.4033708572388,0.978368282318115,0.151784375309944,-0.0802217423915863,2.0,53.3495788574219,14.4361352920532,0.165720090270042,3.4881227016449,0.458048462867737,0.531034111976624,0.147138029336929,0.848215639591217,16.0169334411621,0.175728633999825,2.12164664268494,-0.394438713788986
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,12.03,0.0,1.49279999732971,,7.27350282669067,0.16666667163372,17.7180843353271,12.0299997329712,0.27578341960907,29.19504737854,0.359116762876511,1.83625328540802,0.0398151390254498,13.3599882125854,1.20963907241821,0.0205832049250603,-0.00495727034285665,,9.15970611572266,14.3323707580566,0.00224458891898394,6.57588672637939,0.78468644618988,0.566725432872772,0.286372244358063,0.97941678762436,14.003080368042,2.2284517288208,1.79457950592041,-0.258825659751892
-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%2C1-2H3,55.24,0.0,1.15470004081726,0.0,12.0025844573975,0.895032346248627,17.1259651184082,,1.84633195400238,56.3902778625488,2.38298010826111,3.36422657966614,0.0327418968081474,28.7750473022461,2.23994755744934,0.167484611272812,0.308598518371582,0.0,87.6044387817383,26.4063720703125,-0.154609903693199,2.939124584198,1.30102252960205,0.42147034406662,0.637437582015991,0.832515358924866,19.0004119873047,1.33333206176758,3.1594672203064,-0.379818111658096
-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%2C1-2H3,107.65,1.19526600837708,1.70640003681183,0.0,16.8212966918945,0.889720618724823,36.4976043701172,95.9700012207031,1.51725947856903,97.7460632324219,1.67334222793579,4.06935214996338,0.0458797290921211,49.0001564025879,2.53913331031799,0.166679829359055,0.0694577023386955,4.0,132.594818115234,39.6269454956055,0.209552764892578,,1.62229692935944,0.539344072341919,0.777594983577728,0.833320200443268,,2.91180086135864,4.13326835632324,
-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%29,52.9,0.16666667163372,-0.0895000025629997,0.0,12.944260597229,0.503632485866547,25.440071105957,52.9000015258789,1.15082085132599,54.0290336608887,1.68115019798279,3.31982350349426,0.039697241038084,29.98166847229,2.22554612159729,0.125311464071274,0.0765572935342789,1.0,80.3061447143555,23.4468479156494,-0.0837278589606285,4.76233863830566,1.53277182579041,0.439432680606842,0.855477392673492,0.874688565731049,34.9693794250488,0.00801024958491325,3.89958071708679,-0.348503530025482
-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%2C1-6H3,13.67,0.0,2.9186999797821,0.0,15.2253408432007,2.23130679130554,18.1902046203613,,2.30519413948059,26.3339881896973,3.06555581092834,4.46923065185547,0.0287182908505201,23.1344566345215,3.48198366165161,0.0177606735378504,-0.121629260480404,0.0,11.2496337890625,24.1627388000488,0.126548826694489,5.92794799804688,2.00089740753174,0.58845990896225,1.47243213653564,0.982239305973053,15.9949197769165,8.51880931854248,4.2946081161499,-0.37221884727478
-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%29,89.75,0.0,1.18340003490448,0.0,10.3901281356812,1.04173386096954,19.6292972564697,84.2699966430664,0.906518399715424,53.6363143920898,1.14153695106506,2.19350671768188,0.0348738841712475,25.8726825714111,1.47768831253052,0.167756840586662,0.345910608768463,0.0,94.4244918823242,19.7797756195068,-0.34142929315567,4.4922046661377,0.838843941688538,0.532880425453186,0.592630088329315,0.832243144512177,34.9688529968262,1.40043556690216,2.8242027759552,-0.43003985285759
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,110.96,0.0,3.03049993515015,1.0,12.3679056167603,2.19089031219482,12.59641456604,110.959999084473,3.29203581809998,25.6502456665039,4.97582483291626,7.97686815261841,0.0254717469215393,39.5826110839844,6.64284229278564,0.0342470407485962,0.179173097014427,0.0,16.936014175415,35.3139381408691,-0.112907931208611,5.27461910247803,4.66457080841064,0.525207698345184,3.33097386360168,0.965752959251404,31.9740753173828,9.18393039703369,3.2946515083313,-0.322622269392014
-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%29,49.41,0.200000002980232,3.18370008468628,0.0,16.5122680664062,1.94124782085419,17.3072204589844,49.4099998474121,2.01114583015442,45.5665588378906,2.46924066543579,4.18027067184448,0.0249406676739454,28.268913269043,2.80828523635864,0.114480160176754,-0.0327445641160011,2.0,79.4418716430664,28.5227279663086,0.110887348651886,5.47070503234863,1.67344260215759,0.442066520452499,0.956637501716614,0.885519862174988,15.9959278106689,10.1359453201294,5.78367519378662,-0.274420499801636
-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%29,83.64,0.125,2.95350003242493,0.0,12.2241535186768,0.465428918600082,25.9916973114014,83.6399993896484,0.624083042144775,59.2478713989258,0.76693993806839,2.66047382354736,0.0471624061465263,25.8178520202637,1.70881175994873,0.249700963497162,0.366854697465897,0.0,137.612823486328,25.6572933197021,-0.153221637010574,4.53971672058105,1.01166152954102,0.43519851565361,0.466844409704208,0.750299036502838,15.9979343414307,8.72316265106201,4.09231042861938,-0.326284646987915
-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%2C1H3,96.22,1.18558597564697,-4.31040000915527,0.0,14.8610677719116,0.434377789497375,25.1950302124023,,0.792209148406982,67.7809143066406,0.89466255903244,4.4690318107605,0.0408133342862129,28.6468143463135,2.88983988761902,0.272313088178635,-0.271552234888077,1.0,168.105270385742,26.6567363739014,0.193350970745087,4.39896202087402,1.71282732486725,0.555991590023041,0.997945070266724,0.727686941623688,16.0008010864258,18.5795478820801,5.11408567428589,-0.410298824310303
-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%2C1-5H3,98.61,0.0,1.38069999217987,1.0,13.6243352890015,1.25119972229004,31.8806495666504,,2.28161263465881,44.5877075195312,2.32910418510437,4.94086647033691,0.0495567098259926,34.1815376281738,2.33266687393188,0.129076287150383,0.608582198619843,0.0,83.0369110107422,34.3502769470215,-0.537240862846375,4.77784252166748,1.20343482494354,0.518908500671387,0.83614456653595,0.870923697948456,31.9720726013184,1.90633249282837,4.71486806869507,-0.342661321163177
-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%2C1-3H3,57.12,0.0,2.12649989128113,0.0,13.4061155319214,0.475062340497971,29.6707000732422,57.1199989318848,1.01732325553894,52.0381393432617,1.24769401550293,3.31057119369507,0.0457730814814568,26.4578647613525,2.13542151451111,0.108093209564686,-0.0486200042068958,1.0,70.0674057006836,26.7122039794922,0.0168191213160753,4.59053373336792,1.35917091369629,0.518852412700653,0.665517926216125,0.891906797885895,15.9979343414307,4.52200222015381,4.18398666381836,-0.340600073337555
-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%2C1-4H3,104.6,0.0,1.26979994773865,1.0,12.5853700637817,1.08899080753326,21.1862831115723,,1.9523332118988,37.4112930297852,1.91710007190704,4.40957260131836,0.0363063886761665,33.596019744873,1.98976969718933,0.0915659070014954,0.528901278972626,0.0,53.432502746582,33.5159034729004,-0.573728740215302,4.76314830780029,1.13548028469086,0.627423346042633,0.719065248966217,0.908434092998505,31.9720726013184,1.61239206790924,5.34758043289185,-0.342685520648956
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,46.26,0.0,-0.0271000005304813,0.0,8.7854232788086,0.357052594423294,20.6819133758545,45.060001373291,0.281341820955276,34.0903282165527,0.219351127743721,1.44579076766968,0.0442493967711926,15.2689142227173,0.800631642341614,0.155809372663498,0.228386446833611,0.0,72.8244018554688,13.8272018432617,-0.133871123194695,4.677161693573,0.400243699550629,0.600549399852753,0.178874224424362,0.844190657138824,15.9959211349487,0.00073441001586616,2.46556711196899,-0.345571339130402
-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%2C3-6H2,107.54,0.890898704528809,-0.706900000572205,0.0,9.12686347961426,0.242897748947144,27.8509960174561,95.8600006103516,0.482632219791412,68.0979232788086,0.582626938819885,1.95212042331696,0.0555010437965393,21.592321395874,1.23621702194214,0.258532971143723,-0.201133251190186,2.0,129.734512329102,19.9338550567627,0.185668662190437,,0.820564091205597,0.442012518644333,0.435204148292542,0.741466999053955,,0.499707609415054,4.86892938613892,
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,79.93,0.0,1.90939998626709,0.0,6.95313692092896,0.723287105560303,13.1427536010742,79.9300003051758,1.08230459690094,31.1686515808105,1.64560723304749,2.80100440979004,0.0378949902951717,22.6154937744141,2.28867197036743,0.0320153273642063,0.0322421565651894,0.0,11.1035661697388,16.3417263031006,-0.00359984207898378,7.1883978843689,1.49891066551208,0.574276268482208,0.654291927814484,0.967984676361084,31.9733581542969,3.64580845832825,1.70013499259949,-0.266621947288513
-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%2C1-2H2,54.74,0.0,2.16599988937378,0.0,13.964129447937,2.58697009086609,22.478889465332,,9.08245372772217,80.3221588134766,15.621696472168,8.65906715393066,0.043089721351862,73.7276840209961,6.34332323074341,0.172926291823387,0.220078513026237,1.0,90.2115631103516,41.0438079833984,-0.249364987015724,6.21937036514282,4.55907297134399,0.521919250488281,3.02201986312866,0.827073693275452,34.9739608764648,4.69155597686768,2.11462950706482,-0.268806308507919
-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%29,148.45,1.42381393909454,-0.492300003767014,0.0,15.5755205154419,1.03127980232239,24.4297962188721,144.960006713867,1.5876008272171,78.6142501831055,2.12308406829834,4.45881652832031,0.0369034484028816,40.2145195007324,2.91389632225037,0.297642439603806,0.329416751861572,3.0,197.036987304688,42.0518951416016,-0.195908635854721,4.85201644897461,1.62744808197021,0.447526633739471,0.92382663488388,0.702357590198517,31.9720726013184,0.242359295487404,5.83845138549805,-0.396377384662628
-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%2C1-4H3,126.08,0.0,0.783999979496002,1.0,16.3997764587402,1.51140880584717,34.1812438964844,,2.61995220184326,55.1273460388184,4.07311487197876,6.5478982925415,0.0458258613944054,40.7304763793945,5.16771030426025,0.132474035024643,0.409922629594803,1.0,98.8116073608398,41.3741683959961,-0.496214866638184,4.83201503753662,2.78211879730225,0.575447201728821,1.99843728542328,0.86752599477768,31.9720726013184,0.6146559715271,3.29164910316467,-0.316130459308624
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,79.48,0.0,1.48800003528595,0.0,8.55198383331299,1.64897918701172,17.1952724456787,79.4800033569336,1.82388865947723,41.5478172302246,1.03849744796753,2.37295699119568,0.0425144471228123,20.3966674804688,0.442390441894531,0.213663697242737,0.0626395270228386,0.0,86.4178085327148,16.0557765960693,0.0446662381291389,4.48403167724609,0.196669667959213,0.552888453006744,0.120067939162254,0.786336302757263,31.972677230835,2.21414399147034,2.05840134620667,-0.32416495680809
-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%2C1-4H3,97.8,0.25,1.30490005016327,0.0,11.1535177230835,1.85454320907593,18.4625701904297,,2.73846316337585,47.2539558410645,2.89687371253967,3.87813925743103,0.0341601520776749,26.1166439056396,2.48185706138611,0.167296782135963,0.284503877162933,1.0,90.4190521240234,23.6932239532471,-0.255518347024918,,1.46216881275177,0.657326638698578,0.949123322963715,0.832703232765198,,1.70276403427124,1.79731321334839,
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,57.2,1.5,-0.840699970722198,0.0,2.78045749664307,0.0,,57.2000007629395,0.0,,0.0,0.0,,49.5814971923828,0.0,,0.0483339503407478,2.0,,26.5859260559082,0.0,4.45219135284424,0.0,,0.0,,78.9190368652344,0.70677649974823,,-0.202541187405586
-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%2C1-5H3,103.67,1.44224953651428,0.80680000782013,0.0,12.9665775299072,1.80359256267548,11.5654268264771,80.3099975585938,2.04905915260315,37.8262672424316,2.01285099983215,3.35925102233887,0.0174252633005381,25.1778411865234,1.82914900779724,0.00639000674709678,-0.068744421005249,4.0,4.24114990234375,23.878604888916,-0.0349917598068714,,1.37451136112213,0.591068089008331,0.86203408241272,0.993609964847565,,0.650926232337952,2.39268970489502,
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,158.02,0.0,2.28909993171692,1.0,12.3805389404297,2.52608823776245,20.0723304748535,,4.84628915786743,45.2085380554199,4.73431158065796,8.24663734436035,0.0389221087098122,43.8515243530273,4.28214693069458,0.172690272331238,0.404795527458191,1.0,89.057258605957,40.168758392334,-0.377963572740555,5.21768760681152,2.86309313774109,0.594304978847504,2.40738558769226,0.827309727668762,31.9742698669434,5.2399787902832,2.61940336227417,-0.355085611343384
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,44.48,0.0,-0.790499985218048,0.0,6.6258978843689,0.210300281643867,19.4870624542236,44.4799995422363,0.428021252155304,37.7894515991211,0.453245371580124,1.44064462184906,0.049681544303894,12.9089260101318,0.8184415102005,0.131151422858238,-0.0237864553928375,0.0,51.4427604675293,12.494553565979,-0.00238554505631328,4.76334571838379,0.483134061098099,0.55720067024231,0.205387279391289,0.8688485622406,15.9982604980469,0.624890267848969,2.9438636302948,-0.375904411077499
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,60.69,0.908560276031494,-1.40810000896454,0.0,3.33320450782776,0.129099443554878,26.3527927398682,60.689998626709,0.115470051765442,65.7945785522461,0.0258198883384466,0.421498209238052,0.0864086002111435,8.32340717315674,0.0577350258827209,0.637330710887909,-0.142636716365814,0.0,194.372375488281,5.99627590179443,0.0,3.80696511268616,0.0,0.497947067022324,0.0,0.362669259309769,15.9987001419067,1.98274564743042,1.05036842823029,-0.417763918638229
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,0.0,2.78430008888245,0.0,7.83004570007324,0.355648905038834,11.8423852920532,0.0,0.582054376602173,27.7602500915527,0.747986555099487,2.166836977005,0.0302063915878534,20.7127532958984,1.48893344402313,0.0,-0.00412112940102816,0.0,0.0,15.9517374038696,-0.000300812884233892,6.27624130249023,0.984832167625427,0.560919761657715,0.444089740514755,1.0,34.9693794250488,7.75232648849487,2.32186579704285,-0.178486093878746
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,65.07,0.0,1.60210001468658,0.0,7.25813055038452,0.717130899429321,10.1597747802734,,1.64162218570709,18.2425918579102,1.45725953578949,2.96736240386963,0.0278524272143841,21.9754829406738,1.64274454116821,0.0208314657211304,0.204911604523659,0.0,7.59872722625732,15.0064668655396,-0.139732643961906,6.4361834526062,1.30242133140564,0.606947898864746,0.48155152797699,0.97916853427887,31.9733581542969,2.56672430038452,1.81067276000977,-0.28320986032486
-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%2C1-2H3,68.55,0.0,3.3092999458313,0.0,18.1510906219482,0.953950762748718,28.9393901824951,68.5500030517578,1.62817847728729,81.2859268188477,2.15611481666565,4.87599515914917,0.0346046574413776,39.4619522094727,3.37387704849243,0.131849989295006,0.110706396400928,1.0,110.264289855957,38.6543998718262,0.0960428789258003,2.97114562988281,2.0341055393219,0.489803522825241,1.02680778503418,0.868149995803833,19.0006103515625,10.9514665603638,2.98789834976196,-0.310364037752151
-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%29,35.83,0.0,1.26779997348785,0.0,13.7845706939697,0.646476864814758,23.9877166748047,35.8300018310547,1.20494639873505,44.9046249389648,1.55750012397766,4.52580499649048,0.0381748713552952,32.2071990966797,3.17376780509949,0.0644580200314522,0.16498389840126,0.0,40.5031051635742,28.1147556304932,-0.0706994757056236,6.08790349960327,1.91517984867096,0.428210377693176,1.04157376289368,0.935541987419128,34.9688529968262,1.60731685161591,4.7639946937561,-0.335408717393875
-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%2C1-3H3,26.3,0.0,5.16009998321533,0.0,17.1422424316406,1.81872248649597,19.7042350769043,26.2999992370605,3.09238886833191,58.2665710449219,3.23703503608704,5.83561897277832,0.0273288376629353,42.767822265625,3.5653920173645,0.039030134677887,0.0362757034599781,1.0,28.1409301757812,35.6933670043945,0.0457729212939739,3.81638312339783,2.39987826347351,0.629984617233276,1.27447426319122,0.960969865322113,34.9688529968262,26.6266326904297,3.77748680114746,-0.310693174600601
-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%29,53.02,0.5,1.49660003185272,0.0,8.87986373901367,0.600024223327637,25.5839424133301,50.189998626709,1.02386450767517,69.9832000732422,1.37711954116821,2.50419282913208,0.0529925785958767,32.3344345092773,1.75336956977844,0.305195271968842,-0.00148902332875878,1.0,147.343246459961,20.9000301361084,-0.165257200598717,4.60350942611694,1.15106785297394,0.528343200683594,0.612984657287598,0.694804728031158,34.9698524475098,2.23981165885925,3.31193017959595,-0.327644616365433
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,69.59,0.0,3.06769990921021,1.0,12.3475112915039,1.4627867937088,28.4239883422852,69.5899963378906,2.77381730079651,61.238597869873,2.73961186408997,5.08245897293091,0.048552080988884,53.2398338317871,2.40399289131165,0.115155935287476,0.310848027467728,0.0,67.4160842895508,36.0421905517578,-0.241101905703545,4.85292959213257,1.7229015827179,0.534993886947632,0.954301357269287,0.884844064712524,34.9710578918457,9.41078281402588,3.1996545791626,-0.312516391277313
-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%2C1-3H3,74.3,0.5,3.56259989738464,0.0,13.2579307556152,2.69251680374146,11.5796756744385,74.3000030517578,2.97250461578369,40.0451698303223,3.92145895957947,4.49834871292114,0.0221480652689934,50.4519729614258,3.18651390075684,0.00153825827874243,0.250029951334,2.0,0.804247736930847,37.1067924499512,0.0220525972545147,6.13445281982422,2.41595697402954,0.504303812980652,1.37274444103241,0.998461723327637,34.969856262207,12.6921186447144,3.12164831161499,-0.24310927093029
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,2.41560006141663,0.0,6.77350282669067,0.16666667163372,13.9891424179077,0.0,0.38490018248558,25.2897872924805,0.5,1.88091146945953,0.0330391302704811,12.0,1.26120591163635,0.0,0.0,0.0,0.0,13.0,0.0,6.63689851760864,0.829344630241394,0.561147511005402,0.320750147104263,1.0,12.1501417160034,5.83512353897095,2.21358418464661,-0.207649797201157
-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,42.52,0.5,2.96280002593994,0.0,12.6832818984985,1.2711638212204,15.0639219284058,42.5200004577637,2.61526226997375,63.9892311096191,3.14166283607483,4.74743032455444,0.0267651937901974,57.5277061462402,3.12286019325256,0.151994347572327,-0.0105730900540948,2.0,85.5451049804688,36.2593193054199,-0.0523757971823215,6.24758434295654,2.29146075248718,0.559004247188568,1.36948323249817,0.848005652427673,34.9720077514648,8.77818393707275,2.27727937698364,-0.218712121248245
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,68.32,0.0,-0.884400010108948,0.0,3.20710682868958,0.0625,28.69775390625,59.939998626709,0.0754441767930984,55.1501998901367,0.0662912577390671,0.566941738128662,0.0899671390652657,7.43995237350464,0.309359222650528,0.277183800935745,0.0580769814550877,0.0,88.4161987304688,7.19091415405273,-0.0119623141363263,4.82612133026123,0.0441941730678082,0.472337663173676,0.0,0.722816228866577,14.1031160354614,0.782163381576538,1.26318860054016,-0.319627285003662
-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%2C1-4H3,46.61,0.200000002980232,2.36260008811951,0.0,14.5752172470093,0.768739402294159,22.3327293395996,46.6100006103516,1.55912888050079,47.8553123474121,2.27691268920898,4.0768575668335,0.0345866493880749,26.6833953857422,2.85160541534424,0.0995840206742287,0.0442177765071392,2.0,64.3017730712891,26.8269233703613,0.105088397860527,4.81326770782471,1.75979053974152,0.437660604715347,0.862528026103973,0.90041595697403,15.9969310760498,5.58187866210938,4.74719190597534,-0.317828595638275
-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%2C1-5H3,61.21,0.0,2.56389999389648,0.0,14.1458425521851,1.81046080589294,17.7066383361816,,1.69068372249603,30.3703002929688,3.02158188819885,3.91461849212646,0.029243690893054,28.9821853637695,3.3371479511261,0.0339662581682205,0.348924964666367,1.0,20.5660839080811,27.0011444091797,-0.321390956640244,6.00845670700073,2.27676701545715,0.479093760251999,1.34954237937927,0.96603375673294,31.9720726013184,6.57358312606812,3.71087574958801,-0.261359572410583
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,74.88,0.16666667163372,1.00569999217987,1.0,12.2077178955078,0.583911240100861,23.9633598327637,74.879997253418,1.36288523674011,52.3529205322266,1.47910904884338,3.01976370811462,0.043825626373291,35.5955009460449,1.50707244873047,0.190354615449905,0.554194211959839,2.0,104.083763122559,30.5196666717529,-0.275440156459808,3.3543438911438,0.703836143016815,0.570790827274323,0.260260671377182,0.809645414352417,34.9688529968262,1.01143252849579,2.82047343254089,-0.319395214319229
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,91.64,1.44224953651428,0.548799991607666,,6.75947093963623,0.357958495616913,7.75814199447632,68.2799987792969,0.642356038093567,32.2686004638672,0.643627762794495,1.60023438930511,0.0197377298027277,16.8178520202637,0.908044517040253,0.0,-0.00726375402882695,,0.0,15.5462341308594,-0.00685753207653761,3.59882807731628,0.545857548713684,0.521313905715942,0.23871710896492,1.0,16.0169982910156,0.301181435585022,2.39909482002258,-0.275286048650742
-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%2C2H3,46.61,0.25,2.34859991073608,0.0,10.9562530517578,1.01448941230774,14.9251155853271,,1.50785207748413,58.8973541259766,2.03949403762817,3.0411159992218,0.0267202332615852,36.1089019775391,2.11012005805969,0.157979279756546,0.205278247594833,2.0,88.2424621582031,24.7303981781006,-0.179456248879433,4.90685224533081,1.15123641490936,0.588421761989594,0.687051653862,0.842020690441132,34.9698524475098,5.51592206954956,2.16404747962952,-0.349143147468567
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.6,0.200000002980232,1.03460001945496,0.0,7.9423942565918,0.227670907974243,15.7966995239258,52.5999984741211,0.529799103736877,47.6247825622559,0.661310255527496,1.73768270015717,0.035435751080513,17.0978755950928,1.05902874469757,0.230027005076408,0.231138527393341,2.0,102.542419433594,15.9925518035889,-0.0625985562801361,4.60173416137695,0.636608183383942,0.45101073384285,0.255171269178391,0.76997298002243,15.9992876052856,1.07039713859558,3.26239967346191,-0.346024066209793
-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%2C1-4H3,63.68,0.57235711812973,0.97630000114441,0.0,14.8477916717529,1.77415037155151,18.3779468536377,,2.71335363388062,47.0122261047363,3.20906567573547,5.32120132446289,0.0278061665594578,27.4578647613525,3.65830731391907,0.157155781984329,0.391086637973785,3.0,103.869071960449,28.1590156555176,-0.524561107158661,5.03371953964233,2.60080742835999,0.562868893146515,1.26147377490997,0.842844247817993,15.9979362487793,0.953161716461182,3.6732223033905,-0.298735082149506
-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%2C1-2H3,52.6,0.200000002980232,-0.196199998259544,,12.1850347518921,0.227670907974243,16.936466217041,52.5999984741211,0.505391359329224,42.9652519226074,0.659422278404236,2.82898664474487,0.031036376953125,23.0978755950928,1.61302578449249,0.159247040748596,0.193818584084511,,86.9006729125977,21.9925518035889,-0.032525472342968,4.91119718551636,0.969862282276154,0.503902792930603,0.51934140920639,0.840752959251404,15.9979305267334,0.0384944416582584,4.05550718307495,-0.312769204378128
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,0.0,1.78069996833801,,5.96410179138184,0.38490018248558,11.1113405227661,0.0,0.636894524097443,15.7929525375366,0.51089733839035,1.46623921394348,0.0320686958730221,9.0,0.837939083576202,0.0,-0.000321628234814852,,0.0,9.0,-7.63912903494202e-05,6.0753436088562,0.478822350502014,0.555426597595215,0.165337100625038,1.0,12.1500968933105,3.17089247703552,1.42937791347504,-0.209916934370995
-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%2C1-2H3,123.04,0.25,3.20600008964539,1.0,16.0133018493652,2.71467137336731,19.1990852355957,,4.62140369415283,54.3469390869141,8.11710739135742,9.11801624298096,0.0288362111896276,52.0765380859375,8.16128063201904,0.113818727433681,0.348392695188522,2.0,75.7802581787109,46.0888442993164,-0.323000848293304,5.35171270370483,5.38505029678345,0.541366636753082,3.0725269317627,0.88618129491806,34.9688529968262,10.2784357070923,3.70980000495911,-0.349189281463623
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,20.23,0.0,2.68379998207092,,9.11668109893799,0.764585077762604,16.154333114624,20.2299995422363,2.30384564399719,67.3592910766602,2.87501883506775,3.44343066215515,0.0349247679114342,51.3382377624512,1.72171533107758,0.125486448407173,-0.111216224730015,,58.0433311462402,22.0907783508301,-0.0553342513740063,6.18343162536621,0.860857665538788,0.489685505628586,0.383553832769394,0.874513566493988,34.9729766845703,7.20278263092041,2.64125227928162,-0.356198877096176
-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%2C1H3,77.38,0.0,1.0974999666214,0.0,15.9834108352661,0.446607679128647,28.8979034423828,,0.696404218673706,64.737907409668,0.91174066066742,4.68397998809814,0.0336242653429508,41.1094207763672,3.18412828445435,0.057377252727747,0.0709676966071129,1.0,49.3120727539062,32.9799423217773,-0.0253239423036575,5.14125823974609,2.14270162582397,0.616965055465698,1.32538497447968,0.94262272119522,34.9688529968262,1.20450627803802,3.54245185852051,-0.266990154981613
-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%2C1-3H3,29.54,0.0,1.31169998645782,0.0,12.2967262268066,0.496786832809448,18.3748836517334,29.5400009155273,1.15595817565918,34.2197303771973,1.55945336818695,3.47625875473022,0.0307574942708015,21.9089260101318,2.33170771598816,0.0575064308941364,-0.0768917500972748,1.0,34.3550109863281,22.4948310852051,0.173260554671288,5.25433588027954,1.35410368442535,0.541794955730438,0.606803238391876,0.942493557929993,15.9959239959717,1.72055685520172,2.60248303413391,-0.332817196846008
-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%2C1-2H3,48.0,0.0,1.21010005474091,0.0,16.1613292694092,0.710176825523376,25.2402305603027,,1.4532151222229,66.2344284057617,1.782719373703,4.69231748580933,0.0381344109773636,38.1706161499023,3.0910267829895,0.13825848698616,-0.0707837417721748,1.0,91.5099029541016,33.7749366760254,0.278423577547073,4.93645620346069,2.1231734752655,0.385327041149139,1.13411295413971,0.861741483211517,34.9688529968262,1.46434199810028,6.04788780212402,-0.378121942281723
-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%2C1-4H3,29.54,0.0,1.38269996643066,0.0,12.8283252716064,0.613974988460541,15.9358358383179,29.5400009155273,1.34450352191925,38.8959655761719,2.09784436225891,3.4034059047699,0.0297879073768854,28.6216793060303,2.44951915740967,0.0560431443154812,-0.0808344781398773,1.0,29.9817733764648,22.446569442749,0.173467963933945,4.72395372390747,1.62706816196442,0.440291613340378,0.77486264705658,0.943956851959229,34.9693794250488,1.91185927391052,3.27590394020081,-0.382300406694412
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,54.57,0.0,2.87529993057251,1.0,11.5772085189819,3.33353495597839,9.28039073944092,54.5699996948242,5.41833448410034,45.3233528137207,3.47051763534546,4.15257549285889,0.0214564241468906,123.689979553223,1.05312252044678,0.133544847369194,0.540416538715363,1.0,57.7611846923828,37.9461097717285,-0.281187504529953,3.67474341392517,0.728197395801544,0.513417840003967,0.27329483628273,0.866455137729645,78.91943359375,8.26735019683838,2.86154270172119,-0.287688881158829
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,59.32,0.0,3.34669995307922,0.0,17.2459125518799,1.84618031978607,25.4887657165527,59.3199996948242,2.49684023857117,86.3436126708984,2.70376133918762,5.13575649261475,0.0344775952398777,48.6109466552734,3.31092739105225,0.227557823061943,-0.061634935438633,1.0,168.230056762695,37.3119049072266,0.16561795771122,4.54064416885376,2.31452298164368,0.40102019906044,1.10724103450775,0.772442162036896,34.969856262207,11.2004013061523,3.63881087303162,-0.307072520256042
-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%29,73.21,0.696238338947296,1.11790001392365,0.0,12.8896455764771,0.995753526687622,19.1688804626465,,1.27205157279968,67.7149963378906,1.86974239349365,3.12200856208801,0.0323457643389702,39.8288803100586,2.39520812034607,0.228324890136719,0.399855703115463,2.0,135.310836791992,28.2292327880859,-0.441376090049744,5.18118906021118,1.28845059871674,0.543706953525543,0.822535634040833,0.771675109863281,34.969856262207,1.24970042705536,2.72560524940491,-0.335412532091141
-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%2C1-5H3,95.37,0.0,2.0171000957489,1.0,13.7544717788696,1.44108521938324,18.0543956756592,95.370002746582,1.90711963176727,26.9665679931641,2.66581845283508,4.55974721908569,0.0297475904226303,33.8215484619141,3.38412761688232,0.0432875975966454,0.413914769887924,0.0,26.2720928192139,33.8517189025879,-0.362432897090912,4.99172258377075,1.54264938831329,0.474883526563644,0.986797273159027,0.956712424755096,31.9720726013184,4.06869220733643,4.80460453033447,-0.309417396783829
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,76.43,0.0,2.14450001716614,1.0,11.0003433227539,3.39741611480713,13.6442794799805,76.4300003051758,5.49251508712769,23.409595489502,7.34266519546509,8.20757389068604,0.0282596331089735,32.6803894042969,5.65989065170288,0.012032856233418,0.0125428251922131,0.0,5.80968856811523,31.7858638763428,-0.0109102427959442,5.35234975814819,3.38220000267029,0.512287437915802,1.82041966915131,0.987967133522034,31.9730739593506,4.59888029098511,2.99864721298218,-0.34125080704689
-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%29,67.12,0.0,0.391799986362457,0.0,9.82838535308838,0.379690766334534,,,0.94354808330536,,1.20997631549835,3.29184412956238,,24.036678314209,2.21097350120544,,-0.0672471523284912,0.0,,21.6682167053223,0.0325915552675724,6.25758361816406,1.46519470214844,,0.568450570106506,,31.9720726013184,0.153507232666016,,-0.366386115550995
-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%29,69.81,0.94494080543518,-0.600399971008301,0.0,14.9495706558228,0.95981878042221,19.979606628418,,2.15444278717041,63.9384346008301,2.86790466308594,5.49305438995361,0.0305262710899115,30.9054145812988,3.94646501541138,0.245446741580963,-0.129058614373207,2.0,160.646194458008,32.0737266540527,-0.146106049418449,4.42482376098633,2.84948754310608,0.577828168869019,1.86750531196594,0.754553258419037,18.9984073638916,0.360480159521103,3.03840184211731,-0.35058930516243
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,6.48,0.0,-0.993799984455109,0.0,8.96549510955811,0.381720691919327,13.6973428726196,,1.10406935214996,16.4586944580078,1.87841093540192,3.91961240768433,0.031651396304369,14.7199764251709,3.16491675376892,0.0154491141438484,-0.0609587766230106,0.0,6.68570184707642,16.9971122741699,0.0812335163354874,7.34404706954956,2.56391787528992,0.556882560253143,1.51187324523926,0.984550893306732,14.0040864944458,0.987638413906097,2.68493819236755,-0.276660978794098
-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%2C1-2H3,46.53,0.333333343267441,2.53690004348755,0.0,15.3877849578857,1.32889437675476,19.7861022949219,46.5299987792969,1.93664383888245,51.9137878417969,2.17081260681152,4.21947526931763,0.0316938906908035,110.83959197998,2.61257028579712,0.103178270161152,-0.100788466632366,1.0,64.4129104614258,35.6337203979492,0.129028648138046,5.514732837677,1.94318199157715,0.461307406425476,1.28193199634552,0.896821737289429,78.9193344116211,6.43586158752441,4.7866268157959,-0.371004849672318
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,80.87,0.16666667163372,0.470899999141693,1.0,8.69799613952637,0.348629206418991,18.6562900543213,80.870002746582,0.552688717842102,48.9230346679688,0.579788684844971,1.57733941078186,0.0422575585544109,24.2972278594971,0.75281822681427,0.287825226783752,0.666885256767273,2.0,127.071968078613,24.7335586547852,-0.412969946861267,3.17193746566772,0.340150713920593,0.494699418544769,0.0879847630858421,0.712174773216248,30.973762512207,0.221746817231178,2.62807273864746,-0.319486886262894
-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%29,88.2,0.0,-3.40750002861023,0.0,12.8791284561157,0.155502110719681,22.4637088775635,88.1999969482422,0.109956599771976,52.3657913208008,0.0777510553598404,3.191890001297,0.037998378276825,22.6289024353027,2.08023023605347,0.187442094087601,0.106714904308319,1.0,110.811172485352,20.6610164642334,-0.029239559546113,3.72172856330872,1.3459450006485,0.501144230365753,0.863338470458984,0.812557876110077,15.995924949646,11.6110563278198,5.60416793823242,-0.36618372797966
-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%2C2-6H3,43.37,0.16666667163372,3.76399993896484,0.0,14.025710105896,1.81525766849518,24.4496212005615,43.3699989318848,2.77576041221619,55.4922256469727,3.13606452941895,4.71444368362427,0.0353352651000023,24.3234062194824,3.07025861740112,0.119177713990211,0.0566780343651772,2.0,82.4629364013672,24.3283672332764,-0.150567620992661,4.73956394195557,1.94815766811371,0.523678362369537,0.93906831741333,0.88082230091095,15.9969291687012,14.1676959991455,3.08830142021179,-0.307410597801208
-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%2C1-2H3,57.65,0.0,0.368099987506866,0.0,14.9542226791382,0.572224676609039,20.9096069335938,57.6500015258789,0.878164649009705,60.9807548522949,0.883155941963196,3.49682211875916,0.0291053652763367,34.963996887207,2.00204133987427,0.0949009284377098,0.0494445040822029,1.0,68.177848815918,32.4023704528809,0.0263792183250189,3.44582653045654,1.24787724018097,0.608935713768005,0.628140270709991,0.905099093914032,19.0012607574463,0.135497614741325,7.31224298477173,-0.332377970218658
-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%29,148.45,1.42381393909454,0.809000015258789,0.0,15.4249572753906,0.854319393634796,25.6606636047363,,1.43145215511322,78.8129806518555,1.94524192810059,3.94491815567017,0.0366851538419724,46.9272727966309,2.69532346725464,0.210998073220253,0.595542311668396,3.0,147.589691162109,42.0036354064941,-0.673881828784943,4.83738660812378,1.61581027507782,0.547962009906769,0.833499372005463,0.789001941680908,34.9688529968262,0.654480993747711,4.02977228164673,-0.36176261305809
-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%29,164.57,1.42381393909454,-0.258599996566772,0.0,14.7140941619873,0.838079810142517,26.77512550354,,1.44807934761047,67.4591751098633,1.95552241802216,3.98130059242249,0.0463331416249275,38.5745086669922,2.70116305351257,0.182875126600266,0.756403386592865,3.0,105.680397033691,39.3842658996582,-0.682878851890564,4.85228109359741,1.64937102794647,0.518508553504944,0.816033720970154,0.817124843597412,31.9720726013184,0.0668739601969719,4.50301551818848,-0.381221890449524
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,39.67,0.0,0.353899985551834,0.0,8.03301525115967,0.227670907974243,21.9305324554443,38.0499992370605,0.559204041957855,35.4156150817871,0.819384932518005,2.24942445755005,0.0484313443303108,14.7199764251709,1.58639764785767,0.0532699599862099,-0.0379227101802826,0.0,24.1215419769287,15.498556137085,0.033585824072361,4.88621807098389,1.0926661491394,0.528983056545258,0.547699630260468,0.946730017662048,14.0040864944458,0.125245213508606,3.14193868637085,-0.328825294971466
-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%2C1H3,22.0,0.0,2.90359997749329,0.0,13.2544221878052,0.905696094036102,24.6280288696289,,1.70571434497833,65.418815612793,2.31763672828674,4.49364709854126,0.0380744226276875,29.640588760376,3.27712106704712,0.0854350924491882,-0.0114829326048493,1.0,55.262767791748,28.5760021209717,-0.0509561449289322,3.66526317596436,2.46219682693481,0.480549663305283,1.35810506343842,0.914564907550812,19.0004138946533,8.43089294433594,3.90969157218933,-0.304261177778244
-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%2C1H3,64.28,0.5,1.04019999504089,0.0,13.0192022323608,0.66884708404541,13.71484375,52.5999984741211,1.14801645278931,59.9668426513672,1.30554282665253,3.21019530296326,0.0221243146806955,39.6767501831055,2.08590865135193,0.0253423061221838,-0.046412356197834,2.0,15.7096729278564,31.2985782623291,0.0102788805961609,,1.3685896396637,0.554249048233032,0.679407715797424,0.974657714366913,,1.08201599121094,2.42781758308411,
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,62.25,0.5,1.60689997673035,0.0,8.89706134796143,0.564293265342712,24.5556125640869,,1.00232315063477,82.398193359375,0.980071365833282,2.13063788414001,0.0487762093544006,39.8216552734375,1.20427596569061,0.333588451147079,-0.126059740781784,1.0,167.939849853516,21.5159511566162,0.185315892100334,3.69126772880554,0.772702872753143,0.559747695922852,0.340672612190247,0.666411519050598,34.9710578918457,2.58212757110596,1.85069048404694,-0.329835563898087
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,107.22,2.35033822059631,-1.75929999351501,0.0,5.96715831756592,0.335568726062775,29.9989013671875,,0.61109459400177,89.4336395263672,0.649395048618317,1.4760023355484,0.0818596631288528,16.6468143463135,0.822777032852173,0.78824496269226,-0.218943372368813,1.0,288.866119384766,14.3246440887451,0.0723711773753166,4.17457628250122,0.387654721736908,0.543112874031067,0.139851212501526,0.2117550522089,16.0007839202881,3.09513640403748,1.39751589298248,-0.393215447664261
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,66.15,0.5,-0.228699997067451,0.0,5.24221324920654,0.20114566385746,17.2186660766602,63.3199996948242,0.373803436756134,45.8219032287598,0.38775846362114,1.19119846820831,0.0526465475559235,11.9089260101318,0.691772222518921,0.314969748258591,0.0243179220706224,1.0,103.014526367188,10.8303689956665,-0.0614637583494186,4.15986633300781,0.355156183242798,0.559618651866913,0.104194834828377,0.685030281543732,16.0060253143311,0.0523036904633045,2.4508945941925,-0.331026911735535
-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%2C1H3,94.88,1.44224953651428,1.00969994068146,0.0,12.8761119842529,0.792937934398651,11.9168338775635,71.5199966430664,1.214390873909,52.4311027526855,1.68843078613281,3.48698663711548,0.0179451312869787,32.6839714050293,2.42873668670654,0.0,0.0224138014018536,4.0,0.0,29.7901458740234,0.0936954021453857,,1.75879836082458,0.403466612100601,1.10155487060547,1.0,,1.01949405670166,3.84795570373535,
-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%29,88.27,0.5,0.309899985790253,0.0,8.64113235473633,0.508093118667603,18.967529296875,,1.02563977241516,76.8905715942383,1.10239863395691,2.09870171546936,0.0433168597519398,34.9709358215332,1.11214649677277,0.299039959907532,-0.140970304608345,1.0,130.943222045898,21.312183380127,0.109528243541718,3.67631340026855,0.595783889293671,0.57121741771698,0.308638602495193,0.700960040092468,34.970157623291,0.0960380136966705,2.01973438262939,-0.329860895872116
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,26.02,0.0,0.575399994850159,,5.0206446647644,0.285207271575928,16.3218841552734,26.0200004577637,0.329329013824463,33.9657745361328,0.259733587503433,1.12198138237,0.0467580445110798,16.0727424621582,0.588768482208252,0.0599897131323814,-0.00201437715440989,,20.9406776428223,10.1179227828979,-0.0010634494246915,5.52943229675293,0.440440118312836,0.476951628923416,0.095069095492363,0.94001030921936,34.9688529968262,0.33108514547348,1.85314762592316,-0.302465289831161
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,3.35560011863708,0.0,11.1418514251709,3.21428561210632,1.59886407852173,0.0,16.2994041442871,13.7983531951904,0.0,6.42857122421265,0.0042482097633183,448.554656982422,0.0,0.0,-0.00715739000588655,0.0,0.0,43.2636795043945,0.00477159349247813,13.6504907608032,0.0,0.738990128040314,0.0,1.0,126.907501220703,11.2600517272949,1.43325877189636,-0.104324869811535
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,38.83,0.0,1.3128000497818,0.0,8.89595317840576,0.613547742366791,17.2970294952393,,1.10687875747681,42.9731178283691,1.29663181304932,2.53556561470032,0.0309321749955416,17.3234062194824,1.56783843040466,0.112738326191902,-0.0797488838434219,1.0,63.0423889160156,17.6604595184326,0.128975421190262,4.45151567459106,0.912188827991486,0.534233093261719,0.44832056760788,0.887261688709259,15.9969234466553,1.72344386577606,1.34012496471405,-0.349864095449448
-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%2C1-3H3,182.82,5.04098844528198,-3.39549994468689,0.0,17.6565856933594,1.87493407726288,34.6532211303711,181.619995117188,4.17410087585449,104.460876464844,6.37066555023193,7.00558853149414,0.0531782023608685,38.9157295227051,5.48943710327148,0.404272198677063,-0.084120087325573,3.0,263.441284179688,38.321475982666,-0.253435164690018,,4.17581415176392,0.434723198413849,2.8578634262085,0.595727801322937,,11.5294198989868,3.03789210319519,
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,80.67,0.5,0.24549999833107,0.0,4.47081708908081,0.111803397536278,,70.0,0.079056940972805,,0.079056940972805,0.803438544273376,,13.9738206863403,0.370425850152969,,0.191814437508583,1.0,,12.6378469467163,-0.0394734553992748,1.98255825042725,0.0,,0.0,,30.9745693206787,0.0602702498435974,,-0.342293620109558
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,45.61,0.0,0.376700013875961,0.0,9.11574077606201,0.223606795072556,11.6498918533325,45.6100006103516,0.577858865261078,23.7863330841064,0.871702790260315,2.30688452720642,0.0232668351382017,19.2622108459473,1.6610734462738,0.0567124038934708,0.14406281709671,1.0,28.3963565826416,15.1702184677124,-0.0693128257989883,5.46899223327637,1.05626559257507,0.462878823280334,0.499101728200912,0.94328761100769,31.9720706939697,0.141902893781662,3.69869017601013,-0.267496883869171
-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%2C1-4H3,94.88,1.44224953651428,1.12249994277954,0.0,12.9179286956787,1.06794381141663,8.77886390686035,71.5199966430664,1.78220582008362,48.5055122375488,2.66484522819519,3.16128253936768,0.0143371839076281,31.6839733123779,2.42342233657837,0.0,0.00787213258445263,4.0,0.0,27.7901458740234,0.0899641513824463,,1.3601850271225,0.423740535974503,0.729861319065094,1.0,,1.2600063085556,2.56406879425049,
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.0,4.80690002441406,0.0,13.3656196594238,2.48497605323792,12.4180469512939,0.0,2.37673115730286,50.9533081054688,3.64608716964722,3.8926100730896,0.0222950931638479,57.5637664794922,2.88878059387207,0.0,-0.0154476864263415,0.0,0.0,29.7586860656738,0.012772997841239,6.19721698760986,1.95020616054535,0.488734126091003,1.02205514907837,1.0,34.9729804992676,23.1062870025635,2.25010180473328,-0.144389227032661
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,74.86,0.94494080543518,-0.758099973201752,0.0,9.42581939697266,0.855325043201447,14.1906690597534,,1.65964698791504,40.2810440063477,2.54656839370728,3.21429538726807,0.0322807133197784,25.1711368560791,2.48804807662964,0.0795208737254143,0.276938706636429,3.0,34.9575386047363,27.1703758239746,-0.261385858058929,5.98864841461182,1.39613258838654,0.567252159118652,0.823575437068939,0.920479118824005,31.9748306274414,0.574715614318848,1.99734079837799,-0.273743838071823
-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%2C1-4H3,35.53,0.0,3.67880010604858,0.0,15.8600549697876,1.68096351623535,27.7917022705078,35.5299987792969,2.22246408462524,53.8779373168945,2.40153884887695,4.76929140090942,0.038043599575758,28.3234062194824,3.09532594680786,0.118906587362289,0.0654188469052315,1.0,86.8639297485352,29.6604595184326,-0.0492792539298534,5.01649141311646,2.11736416816711,0.501408517360687,0.959482610225677,0.881093382835388,15.9969320297241,13.5335693359375,3.10088753700256,-0.311301827430725
-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%29,70.5,0.0,0.995999991893768,0.0,7.6894268989563,0.249712124466896,25.6894435882568,,0.483388423919678,48.8180389404297,0.637202382087708,1.9336199760437,0.058551874011755,16.6289024353027,1.29321253299713,0.21371166408062,0.360863924026489,0.0,93.7652893066406,16.99338722229,-0.295625060796738,4.52808856964111,0.795491576194763,0.587241291999817,0.39181986451149,0.786288321018219,15.995922088623,0.992016017436981,1.84813702106476,-0.32576185464859
-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%29,138.27,0.94494080543518,0.29449999332428,0.0,13.5314903259277,0.887907803058624,27.4814910888672,,1.56691825389862,75.8933410644531,2.12365484237671,3.91054916381836,0.0417136177420616,41.7383232116699,2.6632125377655,0.145772740244865,0.618896842002869,2.0,96.0370407104492,37.339729309082,-0.718420326709747,4.86093854904175,1.45293772220612,0.575583219528198,0.72405070066452,0.854227244853973,34.9693794250488,0.0867302492260933,2.89619183540344,-0.352498441934586
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,46.53,0.16666667163372,0.328500002622604,0.0,7.48732471466064,0.199535593390465,23.2638454437256,46.5299987792969,0.327908039093018,48.8239860534668,0.329024136066437,1.54028749465942,0.0497516058385372,15.3234071731567,0.875606000423431,0.256534099578857,0.0776524692773819,1.0,119.95531463623,14.3283681869507,-0.00718582887202501,4.60718822479248,0.562857329845428,0.596919357776642,0.239338234066963,0.743465900421143,15.996922492981,0.107912249863148,1.62013173103333,-0.360452473163605
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,3.29780006408691,0.0,4.27964496612549,1.4578629732132,31.2099933624268,0.0,0.0,59.8667755126953,0.0,0.0,0.0847591906785965,29.6403045654297,0.0,0.203269436955452,0.0624099485576153,0.0,74.8477935791016,10.4369974136353,0.0,4.8744969367981,0.0,0.400010496377945,0.0,0.796730577945709,34.9710578918457,10.8754844665527,0.827680468559265,-0.168993905186653
-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%29,35.83,0.0,1.98919999599457,0.0,8.7849349975586,0.560337424278259,16.0426025390625,35.8300018310547,0.73736035823822,48.2861633300781,0.559092283248901,1.80258059501648,0.0348695367574692,22.0005779266357,0.967251718044281,0.127326384186745,0.24727563560009,0.0,58.5796928405762,18.9083728790283,-0.0835680961608887,3.56511473655701,0.630167424678802,0.641086578369141,0.270296722650528,0.872673630714417,19.0012550354004,3.95691657066345,2.28128528594971,-0.335421353578568
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,86.71,0.0,0.920199990272522,1.0,10.4726762771606,1.09599328041077,10.7445650100708,86.7099990844727,1.8405876159668,26.9598426818848,2.75828766822815,5.16705656051636,0.023120803758502,32.4548568725586,3.89250564575195,0.0953172892332077,0.2088283598423,1.0,44.295295715332,32.3120613098145,-0.118126168847084,5.18894386291504,2.96262621879578,0.527321457862854,1.43813097476959,0.904682695865631,31.9730739593506,0.846768021583557,3.701984167099,-0.310874938964844
-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,58.04,0.0,1.23249995708466,0.0,9.32060432434082,0.55030745267868,23.6633796691895,,1.15677285194397,69.7932662963867,1.69709599018097,3.23851728439331,0.042633630335331,23.2730026245117,2.42321848869324,0.210147112607956,0.274719446897507,0.0,116.640106201172,22.9904937744141,-0.10408503562212,3.53008604049683,1.42742276191711,0.595258414745331,0.812174081802368,0.789852857589722,18.9994087219238,1.51905620098114,2.41617774963379,-0.314658999443054
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,94.0,0.25,-0.0861999988555908,1.0,7.10682487487793,0.587174296379089,14.4819898605347,94.0,1.01645171642303,47.5351104736328,1.08075726032257,2.13226652145386,0.0366498604416847,24.4615612030029,1.02398812770844,0.321969836950302,0.349547892808914,1.0,127.224594116211,24.2630100250244,-0.282145082950592,4.41748332977295,0.354670852422714,0.646952390670776,0.0,0.67803019285202,31.9726791381836,0.0074304398149252,1.8970068693161,-0.348336189985275
-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%29,95.18,1.62865054607391,-0.986199975013733,0.0,12.2593088150024,0.727733850479126,20.5465145111084,80.6699981689453,1.24337410926819,86.375473022461,1.37565720081329,3.17750811576843,0.0353874899446964,40.4512176513672,2.01516962051392,0.232054114341736,0.0776693597435951,3.0,134.734146118164,31.2985782623291,0.0330509319901466,3.6125431060791,1.30798602104187,0.556563258171082,0.613401293754578,0.767945885658264,34.9688529968262,0.972590446472168,2.30373597145081,-0.35851177573204
-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%29,41.82,0.0,1.73619997501373,,8.3441276550293,0.255252510309219,19.7376098632812,41.8199996948242,0.570337891578674,41.9198684692383,0.765579283237457,2.14216327667236,0.041706096380949,16.9089260101318,1.42868208885193,0.159357875585556,0.199997544288635,0.0,75.416877746582,17.3286457061768,-0.0879223123192787,4.77080821990967,0.969816863536835,0.504502236843109,0.464180260896683,0.840642154216766,15.995922088623,3.01439046859741,3.15498352050781,-0.325481712818146
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,1.77209997177124,,4.5206446647644,0.188982233405113,9.27934169769287,0.0,0.218217894434929,23.1267738342285,0.188982233405113,0.985086858272552,0.0303737428039312,14.7127532958984,0.560145676136017,0.0,-0.0041178073734045,,0.0,8.95173740386963,-0.000310150673612952,5.88618183135986,0.31843826174736,0.444291889667511,0.0727392956614494,1.0,34.9688529968262,3.14033842086792,2.03521180152893,-0.199085682630539
-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%29,60.36,0.409913837909698,0.873000025749207,0.0,17.6223011016846,2.44885730743408,18.6943874359131,57.5299987792969,6.48212814331055,50.6437072753906,11.4271841049194,10.211859703064,0.0319197401404381,29.3234062194824,8.7630443572998,0.208968997001648,-0.0112868472933769,1.0,122.386558532715,30.9962768554688,-0.00525162275880575,3.90956783294678,7.03657674789429,0.511137962341309,5.27171230316162,0.791031002998352,15.9969329833984,0.762129008769989,3.57300472259521,-0.392544031143188
-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%2C1-2H3,65.82,0.0,1.35889995098114,0.0,15.9787864685059,0.675431251525879,28.4911479949951,,1.32937717437744,57.9660453796387,1.67420542240143,4.47845315933228,0.0404069423675537,38.8905944824219,2.99605178833008,0.0854233056306839,0.0666452944278717,1.0,60.232421875,34.6886711120605,0.138980746269226,4.53281450271606,1.93850481510162,0.490021258592606,1.08461558818817,0.914576709270477,34.9688529968262,1.84660923480988,3.34667325019836,-0.356752663850784
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,65.57,0.333333343267441,1.23819994926453,1.0,8.82214546203613,2.16845107078552,11.7591876983643,65.5699996948242,2.17930173873901,48.998649597168,2.579829454422,2.31156826019287,0.0295417234301567,43.8865509033203,1.21872746944427,0.190039351582527,0.00805314723402262,1.0,75.6458358764648,26.7360820770264,-0.225631818175316,3.93399167060852,0.538121998310089,0.55701607465744,0.0,0.809960663318634,34.9710578918457,1.5331392288208,2.22526574134827,-0.37572768330574
-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%29,92.23,0.16666667163372,0.604600012302399,0.0,12.1523876190186,0.34454944729805,31.6292533874512,,0.781716525554657,62.3957939147949,1.13643515110016,3.08841872215271,0.0499563403427601,24.7633590698242,2.01892852783203,0.218183860182762,0.566846787929535,0.0,138.140472412109,24.8240356445312,-0.520853102207184,4.61105537414551,1.29169356822968,0.475981473922729,0.744679570198059,0.781816124916077,15.9969310760498,0.365541160106659,5.33748865127563,-0.335649520158768
-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%2C1H3,94.88,1.44224953651428,1.56050002574921,0.0,12.7255487442017,0.588813781738281,9.7182502746582,71.5199966430664,1.13761103153229,58.6639213562012,1.60648703575134,3.12361669540405,0.0163868237286806,39.3967247009277,2.28157877922058,0.0,-0.0224957801401615,4.0,0.0,29.7418823242188,0.163731664419174,,1.5752956867218,0.457178920507431,0.927684962749481,1.0,,2.4351601600647,2.44083213806152,
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,26.02,0.0,1.54589998722076,0.0,6.73205089569092,0.516346037387848,12.4518747329712,26.0200004577637,1.01162731647491,20.8127956390381,0.882540822029114,1.88237142562866,0.0348951853811741,10.3599882125854,0.982852399349213,0.0518336184322834,-0.00169519090559334,0.0,18.4961261749268,10.1661853790283,0.000671955232974142,5.95733261108398,0.630813658237457,0.659164190292358,0.205973982810974,0.948166370391846,14.0030784606934,2.38980674743652,2.67371153831482,-0.302248537540436
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,3.01099991798401,0.0,3.52371573448181,0.647939085960388,34.5461845397949,0.0,0.0,62.5925102233887,0.0,0.0,0.101201772689819,23.4295959472656,0.0,0.219263821840286,0.0760045647621155,0.0,74.8477935791016,9.06704521179199,0.0,3.84999990463257,0.0,0.400000005960464,0.0,0.780736148357391,34.9701538085938,9.06612110137939,0.726821482181549,-0.160444676876068
-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,46.01,0.0,0.889299988746643,0.0,12.960280418396,0.821686208248138,23.5972156524658,,1.76092565059662,60.491382598877,2.47250819206238,4.08555698394775,0.0439839847385883,38.9199523925781,2.80778479576111,0.176224961876869,0.104362353682518,0.0,94.5439224243164,28.9003086090088,-0.178412735462189,6.18669652938843,1.93493592739105,0.406771689653397,1.02913534641266,0.823775053024292,34.970157623291,0.790854513645172,4.58264636993408,-0.375481575727463
-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%2C1-2H3,29.54,0.0,1.72500002384186,0.0,10.1212186813354,1.33302557468414,13.5584335327148,,1.69994032382965,36.9182052612305,1.79290997982025,3.02722191810608,0.0288320276886225,25.6216793060303,1.79151511192322,0.0935356169939041,-0.0664209350943565,1.0,43.9856834411621,20.5017585754395,-0.0134287076070905,5.12343740463257,1.13378620147705,0.595807790756226,0.570277631282806,0.906464397907257,34.9688529968262,2.97562503814697,1.71599566936493,-0.352608799934387
-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%29,69.81,0.94494080543518,-1.26279997825623,0.0,14.6900577545166,1.22196161746979,22.4245643615723,,2.77030611038208,62.9228439331055,3.90453624725342,6.15674209594727,0.0366144403815269,30.9054145812988,4.78015518188477,0.282900810241699,-0.124323338270187,2.0,173.262969970703,33.0737266540527,-0.154291987419128,4.42621755599976,3.37702131271362,0.642555117607117,2.20120310783386,0.717099189758301,18.9984073638916,1.5946638584137,3.57597827911377,-0.35058867931366
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,6.48,0.0,2.61719989776611,0.0,11.3226308822632,0.534113764762878,21.9862518310547,,1.39080572128296,33.1558685302734,1.92098355293274,3.7508020401001,0.0372482948005199,19.7199764251709,2.5759642124176,0.0128734828904271,-0.0586581453680992,0.0,7.59872722625732,22.0247287750244,0.0335275791585445,6.72762775421143,1.72290027141571,0.512872457504272,0.924260079860687,0.987126529216766,14.0040912628174,6.84973573684692,2.6763608455658,-0.228770405054092
-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%2C1H3,86.99,1.43247032165527,-0.797699987888336,0.0,8.22705173492432,0.310001134872437,23.6414070129395,86.9899978637695,0.530334234237671,68.4231491088867,0.55855268239975,1.74266445636749,0.0541195198893547,18.8723449707031,1.00013327598572,0.445437699556351,0.0160555709153414,1.0,194.583648681641,16.9925518035889,0.0289557874202728,4.66600036621094,0.605089843273163,0.633812963962555,0.284876465797424,0.554562330245972,15.998927116394,0.636325299739838,2.39588069915771,-0.358670502901077
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,115.41,0.5,0.958400011062622,1.0,10.3642416000366,1.09271574020386,16.1208992004395,103.730003356934,1.95733618736267,36.0461349487305,1.89544641971588,4.15885210037231,0.0342569425702095,32.0105018615723,1.84313929080963,0.0539181753993034,0.346277505159378,2.0,25.3732376098633,31.4600963592529,-0.249108284711838,,1.06243455410004,0.564497172832489,0.536446928977966,0.946081817150116,,0.918530583381653,2.67807078361511,
-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%2C1-2H3,57.65,0.0,2.28889989852905,0.0,13.8894453048706,0.728827059268951,24.6749782562256,,1.1477210521698,79.989128112793,1.19445610046387,3.28975582122803,0.0314102992415428,40.6767501831055,1.97649586200714,0.120219744741917,0.020424934104085,1.0,94.4409866333008,32.3541069030762,0.105499461293221,3.5683126449585,1.22076666355133,0.598283767700195,0.569334506988525,0.879780232906342,34.9688529968262,5.23906326293945,3.5645067691803,-0.33238160610199
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,52.6,0.142857149243355,2.50939989089966,0.0,12.1685667037964,0.775280058383942,10.090277671814,52.5999984741211,2.17047929763794,63.9165077209473,3.04640102386475,3.74773645401001,0.0211741831153631,51.9488906860352,2.35550689697266,0.218550175428391,0.249956741929054,2.0,104.14720916748,27.7995014190674,-0.36782830953598,4.97729873657227,1.4594361782074,0.577430248260498,0.593032777309418,0.781449854373932,34.9720077514648,6.29708814620972,1.56814205646515,-0.316024452447891
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,68.1,0.16666667163372,-0.604300022125244,0.0,6.06563568115234,0.262047737836838,24.5321826934814,66.4800033569336,0.466365814208984,59.790771484375,0.444766581058502,1.50112199783325,0.0637118816375732,12.9089260101318,0.832553684711456,0.347330123186111,-0.0663744285702705,0.0,133.739044189453,11.8303689956665,0.0383387245237827,4.74380397796631,0.497930467128754,0.521785259246826,0.210006877779961,0.652669906616211,15.9959192276001,0.365178495645523,1.31474304199219,-0.38659006357193
-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%2C10-11H2,21.76,0.0,1.63339996337891,0.0,9.50421237945557,0.332278817892075,20.8257007598877,,0.569417059421539,44.9130897521973,0.771231472492218,2.63228487968445,0.0407476983964443,18.5489387512207,1.72765398025513,0.0879849195480347,-0.0858616009354591,0.0,44.9681282043457,20.3283672332764,0.0801350101828575,4.78121376037598,1.16826987266541,0.587531268596649,0.582435548305511,0.912015080451965,15.9977884292603,2.66799545288086,4.53272914886475,-0.391415148973465
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,71.84,0.5,-0.154499992728233,0.0,6.07311105728149,0.33947429060936,12.9698791503906,60.1599998474121,0.607304692268372,32.2011451721191,0.487679213285446,1.47363948822021,0.0346424616873264,13.2689142227173,0.74143785238266,0.049009695649147,-0.00794222764670849,2.0,18.3488655090332,12.439302444458,-0.027372021228075,3.59801554679871,0.479971617460251,0.512897968292236,0.19537553191185,0.950990319252014,15.9959201812744,0.023870250210166,2.28936553001404,-0.322605133056641
-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%2C1-2H3,120.8,0.0,2.86400008201599,1.0,14.8586015701294,2.61967253684998,16.282564163208,,4.10390710830688,51.0756568908691,5.87103366851807,8.13221454620361,0.027114249765873,50.0765380859375,6.14553833007812,0.151300385594368,0.441799938678741,1.0,90.8584365844727,44.4209365844727,-0.365675359964371,4.913902759552,3.69557547569275,0.490301907062531,2.51648759841919,0.848699629306793,34.9688529968262,8.20249557495117,3.92258596420288,-0.322591662406921
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,46.53,0.16666667163372,0.655900001525879,0.0,6.07311105728149,0.199535593390465,22.3704032897949,46.5299987792969,0.340111911296844,49.3393783569336,0.332247048616409,1.28840231895447,0.0589174292981625,13.3234071731567,0.715364038944244,0.331101775169373,0.0962759256362915,1.0,125.716278076172,12.3283681869507,-0.022533169016242,4.37141132354736,0.431162893772125,0.547521710395813,0.156356409192085,0.668898224830627,15.9969205856323,0.430204808712006,1.54696917533875,-0.360448181629181
-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%29,98.69,0.0,1.38370001316071,1.0,15.370587348938,1.75362348556519,19.5175552368164,98.6900024414062,2.24464058876038,38.569465637207,4.13768196105957,5.10747289657593,0.029678538441658,37.2360305786133,4.45813608169556,0.0831473544239998,0.287029683589935,1.0,54.6803512573242,36.5895004272461,-0.253193527460098,4.95711231231689,1.91632831096649,0.622092425823212,1.23023462295532,0.916852653026581,31.9720726013184,1.91462564468384,4.23596906661987,-0.317920565605164
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,58.56,0.0,0.662400007247925,0.0,11.1053504943848,0.811649680137634,16.866096496582,,1.23545789718628,32.2686538696289,0.925720572471619,2.28188681602478,0.0316236652433872,19.9888896942139,1.06164133548737,0.123665146529675,0.569532632827759,1.0,65.9552917480469,19.6581287384033,-0.482667744159698,4.56618022918701,0.74420577287674,0.550982534885406,0.418345719575882,0.876334846019745,15.9959239959717,0.43877375125885,4.82265090942383,-0.291318774223328
-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%2C1H3,96.22,1.18558597564697,-6.03840017318726,0.0,19.1037082672119,0.434377789497375,24.1484375,,0.792209148406982,59.5284996032715,0.89466255903244,5.9690318107605,0.0329870842397213,34.6468124389648,3.95050001144409,0.155650928616524,-0.271552234888077,1.0,113.945411682129,32.6567344665527,0.193350970745087,4.39956474304199,2.46282744407654,0.501382827758789,1.52827513217926,0.844349086284637,16.0008087158203,36.4622764587402,4.31369400024414,-0.410305976867676
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,63.64,0.5,0.0841000005602837,0.0,5.73548746109009,0.306806236505508,12.4490804672241,63.6399993896484,0.681834280490875,27.3677425384521,0.65086829662323,1.38297247886658,0.0382654219865799,12.6289024353027,0.65975022315979,0.0644091591238976,-0.0305178519338369,2.0,20.954553604126,12.1040439605713,0.0779091194272041,3.56071877479553,0.252809941768646,0.470876604318619,0.0864295363426208,0.935590863227844,15.9959201812744,0.0070728100836277,2.27213001251221,-0.293507546186447
-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%29,55.12,0.25,-0.300300002098083,0.0,10.2831439971924,0.86154294013977,13.889476776123,52.5699996948242,2.21879625320435,36.8664703369141,2.41852307319641,3.85517859458923,0.0334398560225964,59.5270042419434,1.92071497440338,0.159366115927696,0.146929457783699,1.0,66.1938323974609,21.1477851867676,-0.106204174458981,5.59820222854614,1.31177186965942,0.601592779159546,0.671682357788086,0.840633869171143,78.9183349609375,0.0901800915598869,1.74038791656494,-0.364678919315338
-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%2C1-2H3,59.32,0.0,5.22319984436035,0.0,22.5333557128906,8.88493728637695,19.3551902770996,59.3199996948242,13.1485500335693,69.2001647949219,14.1789312362671,9.6961727142334,0.0254073049873114,205.715759277344,5.17225170135498,0.118648201227188,-0.0436582155525684,1.0,90.3857574462891,56.4373474121094,0.150785148143768,4.6139087677002,4.03642845153809,0.556792378425598,1.77733945846558,0.88135176897049,78.92138671875,27.2818183898926,3.18870258331299,-0.310035556554794
-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%29,86.34,0.5,-0.171800002455711,0.0,9.59261512756348,0.463307350873947,22.8331527709961,,0.730402410030365,55.6221199035645,0.86939126253128,2.50796556472778,0.0431851707398891,28.0616321563721,1.65632140636444,0.0967029333114624,0.141891732811928,2.0,51.1294212341309,22.748140335083,-0.153930246829987,,1.06995296478271,0.446808874607086,0.524088442325592,0.903297066688538,,0.0295152403414249,2.78375554084778,
-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,0.0,0.0,5.35629987716675,0.0,17.550178527832,5.49936676025391,0.498408377170563,0.0,21.6349868774414,68.0591278076172,46.4662895202637,15.9948968887329,0.00107384938746691,105.840286254883,14.6378126144409,0.0,-0.113140396773815,0.0,0.0,46.4691123962402,-0.516125321388245,9.5758123397827,13.1021499633789,0.410100698471069,10.4271688461304,1.0,34.9789161682129,28.6899490356445,2.10981607437134,-0.189911141991615
-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%2C1-2H3,100.3,0.0,2.35870003700256,1.0,13.3237657546997,1.1253889799118,31.2263431549072,,1.77220225334167,47.0465965270996,2.76216554641724,5.09321546554565,0.0487664751708508,35.1815376281738,3.88431334495544,0.0985812544822693,0.47345107793808,0.0,63.1239395141602,36.3778915405273,-0.378824293613434,4.98002481460571,1.76038193702698,0.481402993202209,1.07954955101013,0.901418745517731,31.9720726013184,5.56346559524536,3.72076654434204,-0.309645444154739
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,47.58,0.0,2.55640006065369,0.0,9.4300012588501,0.691946685314178,18.9378433227539,47.5800018310547,1.95765221118927,76.1579742431641,2.62753510475159,3.1923041343689,0.0404105894267559,45.5709915161133,1.89992594718933,0.234985619783401,-0.0224696286022663,0.0,110.12264251709,22.1393203735352,-0.168950691819191,4.90178108215332,0.88941341638565,0.478980660438538,0.434356480836868,0.765014410018921,34.9720077514648,6.53518104553223,2.89555525779724,-0.257101595401764
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,79.48,0.0,2.17689990997314,0.0,10.1817407608032,1.36988174915314,16.9282741546631,79.4800033569336,1.29109275341034,46.5085487365723,1.64220476150513,2.13768196105957,0.0362878404557705,22.3966674804688,1.41240847110748,0.226958990097046,0.0710713490843773,0.0,105.876335144043,18.0557765960693,0.0193056203424931,4.60342073440552,0.90626209974289,0.632354497909546,0.160761013627052,0.773041009902954,31.9720726013184,4.73889350891113,2.71470499038696,-0.324172109365463
-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%2C1H3,30.71,0.0,3.13540005683899,0.0,13.078179359436,2.40846300125122,,,5.32858180999756,,7.29906415939331,8.07918643951416,,30.5519638061523,5.93760204315186,,0.00860782526433468,0.0,,31.7079105377197,0.000497816887218505,4.0658221244812,4.09958267211914,,2.79740881919861,,27.9769287109375,9.83073329925537,,-0.239836856722832
-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%2C1H2,0.0,0.0,4.24259996414185,0.0,14.5876550674438,2.99182367324829,6.53558111190796,0.0,10.2446041107178,66.7387619018555,17.654426574707,9.79196166992188,0.0123744057491422,79.7020263671875,7.46047782897949,0.0,-0.11138341575861,0.0,0.0,35.613899230957,-0.0686454325914383,7.26024341583252,5.9508228302002,0.505253911018372,4.23353624343872,1.0,34.9759330749512,17.9996547698975,1.98078095912933,-0.16848136484623
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,62.68,0.25,3.94350004196167,0.0,10.6995363235474,3.46349477767944,19.0026779174805,62.6800003051758,1.9916273355484,60.0724639892578,2.9832911491394,3.29388976097107,0.036832582205534,47.1749382019043,2.54415130615234,0.210434690117836,0.110318750143051,2.0,108.567535400391,27.6350154876709,0.0260087978094816,5.88453102111816,1.84061539173126,0.498459249734879,0.98825889825821,0.789565324783325,34.9710578918457,15.5511922836304,1.96786236763,-0.274255514144897
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,17.07,0.0,-1.05820000171661,0.0,4.44378232955933,0.102062076330185,11.1000022888184,17.0699996948242,0.144337564706802,26.3781318664551,0.153093114495277,1.4112309217453,0.0332756154239178,7.77446889877319,0.946114242076874,0.150172889232635,-0.0319590643048286,1.0,50.0943222045898,7.33209180831909,-0.00359773938544095,4.1998724937439,0.632392168045044,0.53838723897934,0.0721687823534012,0.849827110767365,15.9949159622192,1.11978721618652,1.7658451795578,-0.299189269542694
-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,46.01,0.0,0.430400013923645,0.0,12.2043514251709,0.695698022842407,23.7423286437988,,1.61544716358185,62.3696708679199,2.35777282714844,3.83358073234558,0.0437266752123833,32.7092437744141,2.68179655075073,0.246698334813118,0.098351038992405,0.0,133.950103759766,27.5303554534912,-0.173962950706482,4.13981103897095,1.79920256137848,0.412971705198288,0.89597338438034,0.753301680088043,34.9693794250488,0.185244157910347,4.57895755767822,-0.375482827425003
-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%2C1H3,47.36,0.0,0.0899000018835068,0.0,14.9575386047363,0.81125545501709,19.94167137146,,1.40104818344116,59.8052215576172,2.21787714958191,3.99408674240112,0.0296358224004507,48.767162322998,3.08331823348999,0.0718205496668816,0.164148956537247,1.0,48.3273811340332,32.1809692382812,-0.0434444472193718,5.41909551620483,1.4424055814743,0.478693813085556,0.88371878862381,0.928179442882538,34.9708557128906,0.00808200985193253,4.85366630554199,-0.34013107419014
-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%2C1-2H3,103.56,0.0,0.870299994945526,0.0,16.233736038208,0.481433391571045,31.1433506011963,103.559997558594,1.00851500034332,77.1480560302734,1.31220436096191,3.87170839309692,0.0444002635776997,34.9523086547852,2.53530478477478,0.226288944482803,0.297173351049423,1.0,158.724197387695,35.8197555541992,-0.53482460975647,4.3566837310791,1.62496542930603,0.512345492839813,0.768447875976562,0.773711025714874,15.9989500045776,0.757422089576721,4.10918569564819,-0.422546237707138
-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%2C1-3H3,50.94,0.0,2.19510006904602,0.0,13.9631786346436,2.02014660835266,24.7123508453369,,2.17145109176636,58.5729026794434,2.46755790710449,3.90527963638306,0.0377882905304432,38.2799415588379,2.54655718803406,0.0786932781338692,-0.0119691276922822,0.0,51.4629211425781,27.4264812469482,0.024682080373168,6.35039091110229,1.54092633724213,0.42470246553421,0.964818298816681,0.921306729316711,34.969856262207,4.81846380233765,3.79487037658691,-0.386296063661575
-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%29,79.04,0.5,0.310000002384186,0.0,8.28170585632324,0.58396053314209,16.493896484375,,1.38045263290405,66.6692581176758,1.5317987203598,2.40994381904602,0.0430216528475285,38.4071731567383,1.26207494735718,0.341632544994354,-0.121415629982948,1.0,130.977111816406,20.017951965332,0.113941840827465,4.4381947517395,0.694724321365356,0.538777530193329,0.287960469722748,0.658367455005646,34.9708557128906,0.096100002527237,2.48877120018005,-0.327703267335892
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,62.68,0.25,3.23449993133545,0.0,11.1137495040894,3.56898164749146,13.1907997131348,62.6800003051758,2.3341372013092,47.6146774291992,3.6075336933136,4.03246784210205,0.0278821159154177,47.1749382019043,3.24216198921204,0.177333727478981,0.0984530672430992,2.0,83.8951263427734,27.6350154876709,-0.0228299684822559,5.94171857833862,2.48183035850525,0.37748384475708,1.46552443504333,0.82266628742218,34.9710578918457,10.4619903564453,1.89933443069458,-0.27961865067482
-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%2C1-6H3,40.46,0.100000001490116,2.95819997787476,0.0,15.0132293701172,1.78978300094604,21.9014644622803,40.4599990844727,3.18396806716919,47.9779319763184,3.48615097999573,4.74245452880859,0.0359329581260681,24.5489387512207,2.97808885574341,0.151832342147827,-0.00921308621764183,0.0,92.5431900024414,24.6641845703125,-0.00650922022759914,5.4884991645813,1.95373404026031,0.539337873458862,1.36320388317108,0.848167657852173,15.995924949646,8.75094699859619,4.93051624298096,-0.361108601093292
-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%29,178.41,1.85661208629608,-0.686900019645691,0.0,18.5999393463135,0.811091959476471,31.3321781158447,155.050003051758,1.63616645336151,82.0373611450195,2.03839635848999,5.14262294769287,0.0399097763001919,43.2212219238281,3.42178750038147,0.1289451867342,-0.0739272758364677,4.0,101.23168182373,43.8993301391602,-0.0905019268393517,,2.27375292778015,0.574618220329285,1.21420633792877,0.871054828166962,,0.471831619739532,5.8166069984436,
-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%2C1H3,50.94,0.0,0.125900000333786,0.0,13.136905670166,0.931535124778748,24.7036647796631,,1.6217337846756,54.270565032959,2.57488942146301,4.1069598197937,0.0412701480090618,37.2799415588379,3.06139326095581,0.0937930941581726,-0.0125471195206046,0.0,56.1430740356445,26.4264812469482,0.0031556102912873,5.39932775497437,1.8343311548233,0.421294391155243,1.2023104429245,0.906206905841827,34.970157623291,0.0158508103340864,4.19625043869019,-0.383199334144592
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,20.23,0.0,2.56960010528564,0.0,8.31315803527832,1.56154644489288,15.8336219787598,20.2299995422363,1.60304808616638,38.0515632629395,1.46831023693085,2.11644005775452,0.0388047434389591,20.4872226715088,1.15395152568817,0.158921405673027,-0.045547753572464,0.0,64.8452072143555,14.2838296890259,0.0203751716762781,5.27966690063477,0.84147435426712,0.483649402856827,0.353064090013504,0.841078579425812,34.9693794250488,6.60284423828125,1.90527868270874,-0.358396351337433
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,52.6,0.200000002980232,1.53540003299713,,9.35660743713379,0.227670907974243,15.4027986526489,52.5999984741211,0.505391359329224,41.1833457946777,0.676681220531464,1.91775572299957,0.0297389160841703,19.0978755950928,1.25680637359619,0.152413338422775,0.191436752676964,,78.9400634765625,17.9925518035889,-0.029384208843112,4.7785701751709,0.739975929260254,0.537689745426178,0.347360581159592,0.847586691379547,15.9979267120361,2.35745310783386,4.51163005828857,-0.313052445650101
-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%29,49.36,0.5,1.46700000762939,0.0,9.02719783782959,0.614465534687042,23.2663326263428,46.5299987792969,1.16525530815125,74.9907989501953,1.13314759731293,2.34347581863403,0.0457359366118908,39.4616661071777,1.34579718112946,0.270319789648056,-0.205116018652916,1.0,137.514419555664,21.1835803985596,0.18231463432312,3.7121114730835,0.911625981330872,0.540999293327332,0.406637728214264,0.729680180549622,34.9710578918457,2.15208911895752,1.99907040596008,-0.333389431238174
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,0.0,-0.369500011205673,0.0,6.25521373748779,2.20710682868958,11.3895235061646,0.0,1.06066012382507,25.3173770904541,1.55622899532318,1.46155202388763,0.0288865379989147,15.0727415084839,1.20267558097839,0.00754453474655747,-0.0220172274857759,0.0,2.97469544410706,8.6164779663086,0.0825010687112808,5.4026575088501,0.0,0.595220863819122,0.0,0.99245548248291,34.9693794250488,0.136530250310898,1.42423462867737,-0.349392712116241
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,49.36,0.5,0.825600028038025,0.0,7.78435516357422,0.427579373121262,15.1065979003906,46.5299987792969,0.550152063369751,52.1067276000977,0.541674971580505,1.6918066740036,0.0328125730156898,23.0361614227295,0.975118100643158,0.218496695160866,-0.150664940476418,1.0,100.593811035156,16.2801055908203,0.123567394912243,3.92936563491821,0.564120888710022,0.60937488079071,0.28332856297493,0.781503319740295,34.9688529968262,0.681615352630615,1.6484512090683,-0.33412167429924
-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%29,51.05,0.0,1.31060004234314,,9.65008163452148,1.09919619560242,18.7281951904297,51.0499992370605,1.08976674079895,41.5602035522461,1.63325119018555,2.44751119613647,0.0370979532599449,18.6833953857422,1.81172013282776,0.161307588219643,0.124199606478214,,81.4330673217773,18.9928302764893,0.0409429334104061,4.74211311340332,1.22671377658844,0.574671447277069,0.60541707277298,0.838692426681519,15.9983062744141,1.71767234802246,3.49391627311707,-0.357960015535355
-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%2C1-2H3,20.31,0.0,1.84070003032684,0.0,10.7063150405884,0.540930271148682,19.494348526001,20.3099994659424,1.02157700061798,36.7903213500977,1.30304384231567,2.95353531837463,0.0348110385239124,19.1344566345215,2.02678084373474,0.0510026253759861,0.0487277060747147,1.0,28.5617160797119,19.8306484222412,-0.024456487968564,5.60958337783813,1.42042076587677,0.423384070396423,0.662008166313171,0.948997378349304,15.9949188232422,3.38817644119263,4.81547832489014,-0.279361307621002
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,27.64,0.0,0.521200001239777,0.0,6.24855852127075,0.353553384542465,14.4683904647827,26.0200004577637,0.321975260972977,24.8351268768311,0.439826399087906,1.40050220489502,0.0407053306698799,10.3599882125854,0.985878348350525,0.054108489304781,-0.0102679599076509,0.0,19.2324371337891,10.1661853790283,0.0014676081482321,5.5550389289856,0.564235091209412,0.543673813343048,0.214650183916092,0.945891499519348,14.0030784606934,0.271649450063705,1.82709360122681,-0.327222406864166
-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%2C1-8H3,26.3,0.0,7.00880002975464,0.0,21.8660202026367,1.89205646514893,25.8628463745117,26.2999992370605,2.71184825897217,41.9181632995605,3.53364133834839,5.81564903259277,0.031703744083643,34.5489387512207,3.73140048980713,0.0465320684015751,0.116259053349495,1.0,37.9592895507812,33.9962768554688,-0.0611844472587109,4.48968553543091,1.98293280601501,0.55883264541626,1.41013729572296,0.953467905521393,15.9959306716919,49.1232757568359,5.82144594192505,-0.315497189760208
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,75.11,0.94494080543518,-0.391999989748001,0.0,6.38743495941162,0.542526960372925,19.0827808380127,71.620002746582,1.03281950950623,54.8595008850098,1.45228886604309,2.35721158981323,0.0497652515769005,20.8111476898193,1.71350407600403,0.189473912119865,0.149628207087517,2.0,72.6548919677734,22.3943252563477,-0.182315424084663,5.6937141418457,0.994844377040863,0.593528509140015,0.430215120315552,0.810526072978973,31.9720706939697,0.153663992881775,2.69881224632263,-0.343721181154251
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,49.36,0.5,1.20679998397827,0.0,8.18619728088379,0.486501425504684,16.8124446868896,46.5299987792969,0.953509449958801,56.0802612304688,1.27276432514191,2.08938550949097,0.0401115491986275,30.7489147186279,1.39634561538696,0.246258035302162,0.0126771638169885,1.0,103.217147827148,18.2318420410156,-0.167819365859032,4.54649305343628,0.856650769710541,0.559216618537903,0.244910433888435,0.753741979598999,34.9698524475098,1.4563661813736,3.21834087371826,-0.346962630748749
-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%2C1-2H3,80.7,0.25,-0.866299986839294,0.0,14.4681510925293,0.628559231758118,17.1071472167969,,1.58955371379852,48.0549545288086,2.61138033866882,5.69771766662598,0.0265606846660376,30.8111476898193,4.63077735900879,0.115714564919472,-0.050405390560627,2.0,74.5291900634766,28.0554981231689,-0.134456500411034,4.9214653968811,3.5913724899292,0.619482576847076,1.98993325233459,0.88428544998169,31.9725723266602,0.750475704669952,3.14059948921204,-0.297542214393616
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,66.24,0.200000002980232,0.0912000015377998,0.0,3.94355487823486,0.115470051765442,23.8109798431396,,0.118306443095207,54.3017807006836,0.088967464864254,0.6363884806633,0.0780009031295776,10.2689142227173,0.31819424033165,0.446855872869492,-0.0210751444101334,0.0,136.409652709961,9.35654258728027,0.0631899237632751,4.37246894836426,0.185819894075394,0.506675779819489,0.0298142395913601,0.553144156932831,15.9959192276001,0.00831743981689215,1.40435361862183,-0.344446092844009
-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%2C1-4H3,21.26,0.0,1.28649997711182,0.0,10.4247560501099,1.18406677246094,15.3890342712402,,1.29027354717255,24.8103885650635,2.10364699363708,2.76106548309326,0.0288328938186169,17.1344566345215,2.21726036071777,0.03521578758955,-0.0378637462854385,0.0,18.7957897186279,17.9965553283691,0.0082508884370327,,1.34949052333832,0.506155014038086,0.802255868911743,0.96478420495987,,1.65508222579956,2.54854726791382,
-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%2C1H3,46.92,0.0,1.03419995307922,0.0,11.2944574356079,0.707448959350586,16.5749397277832,,1.52401638031006,57.5314559936523,1.81097424030304,3.57219219207764,0.0312142688781023,34.0733184814453,2.26736545562744,0.0767441317439079,-0.108447074890137,1.0,40.751537322998,26.2200984954834,0.0903846770524979,3.6351203918457,1.37162125110626,0.554099977016449,0.754760503768921,0.923255860805511,34.9688529968262,1.06956958770752,1.94592845439911,-0.313314467668533
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,49.17,0.0,0.288500010967255,0.0,14.0835390090942,0.899398744106293,22.6857242584229,,1.63130581378937,52.1886558532715,2.62685322761536,4.4887170791626,0.0375849567353725,40.0544090270996,3.46676063537598,0.0778829827904701,-0.0384028926491737,0.0,47.0090179443359,30.4227561950684,0.102309867739677,5.31248760223389,2.03283381462097,0.394687384366989,1.43963015079498,0.922116994857788,34.970157623291,0.0832322463393211,5.1417498588562,-0.341871798038483
-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%2C1-2H3,46.53,0.333333343267441,2.36890006065369,0.0,13.7276496887207,1.05220520496368,21.5770301818848,46.5299987792969,1.61715066432953,56.9080543518066,1.91883623600006,3.66609668731689,0.0354625768959522,39.7489128112793,2.33588099479675,0.119318783283234,-0.103609539568424,1.0,72.5989227294922,28.2318420410156,0.134018659591675,5.47857570648193,1.64509081840515,0.422377437353134,0.989488005638123,0.880681216716766,34.969856262207,5.61168718338013,4.50101900100708,-0.371005326509476
-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%2C1-3H3,29.54,0.0,1.04059994220734,,11.9580812454224,0.403632521629333,14.6803379058838,29.5400009155273,1.07702970504761,39.3084106445312,1.65428960323334,3.13706588745117,0.0304903965443373,27.6216793060303,2.1685688495636,0.0887831151485443,0.0924912318587303,,42.7467765808105,21.446569442749,-0.09268007427454,4.81318712234497,1.4793416261673,0.52585756778717,0.801738023757935,0.911216855049133,34.9693794250488,1.08284831047058,3.49441456794739,-0.367807745933533
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,37.38,0.25,1.93630003929138,0.0,11.4706544876099,1.73357236385345,12.313985824585,,3.17748928070068,52.8185615539551,3.86199474334717,4.51534080505371,0.0222421307116747,35.3344345092773,3.02415728569031,0.137930572032928,0.133929923176765,2.0,76.3629608154297,25.0662136077881,-0.233697444200516,5.56362962722778,1.74781429767609,0.565619826316833,1.05126416683197,0.862069427967072,34.9698524475098,3.74925780296326,2.01459264755249,-0.355410128831863
-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,0.0,0.0,4.0327000617981,0.0,13.3240051269531,2.70293641090393,4.37148809432983,0.0,9.21094512939453,54.935474395752,16.0753898620605,8.60579872131348,0.00990361999720335,70.9892730712891,6.59653854370117,0.0,-0.0841009095311165,0.0,0.0,32.6621627807617,-0.153267174959183,7.45921230316162,4.82770586013794,0.483357399702072,3.05369520187378,1.0,34.9749450683594,16.2626686096191,1.99102342128754,-0.16647632420063
-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%29,49.36,0.5,1.19430005550385,0.0,8.84089851379395,0.582126975059509,13.8823108673096,46.5299987792969,0.849579513072968,53.5755462646484,0.92309421300888,2.07590556144714,0.0324431695044041,31.7489147186279,1.26468169689178,0.237429887056351,-0.177628308534622,1.0,101.595359802246,19.2318420410156,0.185659170150757,3.97564196586609,0.750403881072998,0.560465693473816,0.359954923391342,0.762570142745972,34.9698524475098,1.42635250091553,1.93983578681946,-0.334051907062531
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,149.36,0.0,1.1055999994278,0.0,5.68328142166138,0.335410207509995,29.1271305084229,149.360000610352,0.167705103754997,60.1864471435547,0.0838525518774986,0.522910177707672,0.0759977176785469,21.6954574584961,0.230205103754997,0.126412466168404,-0.00648657139390707,0.0,48.4492492675781,11.3642997741699,0.0625286996364594,5.98243761062622,0.211977556347847,0.50030779838562,0.0,0.873587548732758,31.973424911499,1.22235131263733,1.08551263809204,-0.283420979976654
-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%2C1-14H3,239.87,2.57018876075745,-2.47729992866516,0.0,41.5266075134277,3.93277454376221,,,7.03544282913208,,10.2175445556641,14.0400400161743,,79.5259628295898,10.3356018066406,,-0.511655390262604,3.0,,78.1329498291016,0.242509827017784,4.04265022277832,6.7848014831543,,4.0680136680603,,16.0111293792725,6.1370153427124,,-0.392454624176025
-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%2C1-2H3,65.49,0.142857149243355,-1.18079996109009,0.0,10.6406850814819,0.231216385960579,19.9884052276611,,0.430390179157257,54.9818572998047,0.451420277357101,2.08288264274597,0.0325936749577522,21.4578647613525,1.1821516752243,0.213366806507111,0.0619498901069164,2.0,130.849380493164,20.3249225616455,0.0142170591279864,4.57796335220337,0.748760044574738,0.659616708755493,0.382964849472046,0.786633193492889,15.9979295730591,1.39428865909576,3.38791155815125,-0.312348306179047
-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%29,117.6,0.0,-1.90100002288818,0.0,7.6180419921875,0.436728298664093,25.965841293335,,0.62560361623764,69.8752059936523,0.734743475914001,1.93553447723389,0.0522450245916843,16.1599273681641,1.18822312355042,0.310523867607117,0.119083762168884,0.0,154.33073425293,16.4956665039062,-0.367018163204193,4.48631525039673,0.659703195095062,0.587387323379517,0.368951231241226,0.689476132392883,14.0251932144165,3.61380100250244,2.04011607170105,-0.382705956697464
-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%2C1-9H3,103.19,0.16666667163372,-2.57340002059937,0.0,33.7061424255371,2.58977150917053,33.6759757995605,,6.30499792098999,60.9212875366211,10.1143884658813,14.7712125778198,0.0328146144747734,59.330207824707,12.1254825592041,0.0795566141605377,-0.119252011179924,2.0,81.6449279785156,62.8120269775391,0.304907441139221,5.06748485565186,8.87255191802979,0.462422132492065,6.41000366210938,0.920443415641785,16.0034332275391,6.62238740921021,9.32439231872559,-0.378592997789383
-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%2C1-4H3,59.32,0.0,3.03369998931885,0.0,15.5228118896484,2.06621527671814,20.3918018341064,59.3199996948242,4.26772594451904,62.3040008544922,3.899409532547,5.60309886932373,0.028273256495595,28.6833953857422,3.1741464138031,0.176421448588371,-0.0226655192673206,1.0,127.242202758789,29.8266448974609,0.0870278626680374,4.56293106079102,1.51287472248077,0.516119003295898,0.737823605537415,0.823578536510468,15.9969329833984,9.20333576202393,2.46484184265137,-0.310023665428162
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,23.79,0.0,1.97990000247955,0.0,6.44705104827881,0.389826834201813,13.2456798553467,23.7900009155273,0.75816535949707,45.9782409667969,0.971701979637146,1.7045065164566,0.0370759405195713,25.7854957580566,1.08658933639526,0.155811995267868,-0.0151198050007224,0.0,55.665096282959,14.0696601867676,-0.108632676303387,4.62959051132202,0.433317959308624,0.440794140100479,0.216540738940239,0.844188034534454,34.9701538085938,3.92000389099121,2.26869750022888,-0.256140053272247
-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%2C3H2,0.0,0.0,3.06080007553101,0.0,13.4745693206787,2.75688409805298,8.26857089996338,0.0,9.48432064056396,51.5470008850098,16.9049129486084,9.41585636138916,0.0172174517065287,64.2765197753906,7.61427307128906,0.0164366848766804,-0.103815689682961,0.0,7.89361143112183,32.7104225158691,-0.12751305103302,8.47373390197754,5.89081382751465,0.509056866168976,4.16053533554077,0.983563303947449,34.9739570617676,9.36849689483643,1.74522018432617,-0.166057482361794
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,99.33,0.0,2.60170006752014,0.0,9.48421573638916,0.875813603401184,11.9161367416382,,1.4838535785675,38.6754341125488,2.09020113945007,4.03639268875122,0.0276809744536877,28.7499504089355,3.20356154441833,0.222966998815536,-0.00729036005213857,1.0,95.9830856323242,24.6759738922119,-0.105811543762684,6.19046831130981,2.00973010063171,0.483356446027756,1.21293890476227,0.777032971382141,31.9733581542969,6.76884269714355,1.77350616455078,-0.272828996181488
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.02480006217957,0.0,5.6391658782959,2.5250928401947,2.46656847000122,0.0,0.0,24.5379390716553,0.0,0.0,0.0104958554729819,98.2289352416992,0.0,0.00240879133343697,0.0278795715421438,0.0,0.56607574224472,16.2570877075195,0.0,7.10049629211426,0.0,0.552284061908722,0.0,0.997591197490692,78.91943359375,4.09981489181519,0.790050566196442,-0.129896730184555
-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%29,69.19,0.0,0.658900022506714,0.0,9.39012813568115,0.533665716648102,17.2971706390381,,0.485017627477646,36.396183013916,0.697168111801147,1.68543088436127,0.0363335162401199,23.5126934051514,1.23819923400879,0.0784463584423065,0.359437346458435,0.0,37.3456840515137,17.6135902404785,-0.39618182182312,5.2450704574585,0.682373344898224,0.554301738739014,0.463609933853149,0.921553611755371,34.9693794250488,0.434149205684662,3.68042540550232,-0.262828797101974
-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%2C1-2H3,18.46,0.0,3.07229995727539,0.0,13.9143295288086,2.2430944442749,20.199914932251,18.4599990844727,2.23351287841797,52.4735870361328,3.58294439315796,3.88025116920471,0.0336048603057861,45.687198638916,2.91906452178955,0.0620175898075104,-0.00276222778484225,0.0,37.2788352966309,29.1835803985596,0.0342177674174309,4.81477165222168,1.80698800086975,0.492770969867706,0.958912312984467,0.937982439994812,34.9710578918457,9.43902683258057,2.88086318969727,-0.34965580701828
-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%2C1H2,12.53,0.0,2.33809995651245,0.0,13.8828172683716,2.91401886940002,10.8553152084351,12.5299997329712,9.88798713684082,68.0558700561523,17.6573753356934,10.0797109603882,0.020930228754878,66.0509872436523,8.34370040893555,0.0837346538901329,-0.100369319319725,0.0,43.4283866882324,35.3746070861816,-0.0783612951636314,6.51899480819702,6.72481441497803,0.520568013191223,5.05574607849121,0.916265368461609,34.9739608764648,5.46671152114868,1.70658838748932,-0.368371039628983
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,-0.369500011205673,0.0,6.25521373748779,2.20710682868958,11.3895235061646,0.0,1.06066012382507,25.3173770904541,1.55622899532318,1.46155202388763,0.0288865379989147,15.0727415084839,1.20267558097839,0.00754453474655747,-0.0220172274857759,0.0,2.97469544410706,8.6164779663086,0.0825010687112808,5.4026575088501,0.0,0.595220863819122,0.0,0.99245548248291,34.9693794250488,0.136530250310898,1.42423462867737,-0.349392712116241
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,45.61,0.0,-0.301899999380112,0.0,8.529953956604,0.223606795072556,11.4941339492798,,0.577858865261078,22.1112422943115,0.825392305850983,2.9258987903595,0.0258723925799131,19.2622108459473,2.08011984825134,0.0657273456454277,0.144118443131447,1.0,29.2001953125,16.1702175140381,-0.0687424167990685,5.82492971420288,1.43685436248779,0.519073188304901,0.983522832393646,0.934272646903992,31.9720706939697,0.0911436080932617,1.61383736133575,-0.267496585845947
-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%29,73.59,0.0,-0.318899989128113,0.0,15.1410646438599,1.21936345100403,21.5917339324951,,2.90659403800964,49.1228294372559,3.50545406341553,5.20592308044434,0.0350515432655811,27.8178520202637,3.02591371536255,0.126320704817772,0.0534510537981987,1.0,77.8134918212891,28.0445728302002,-0.342015713453293,5.07008409500122,1.62491834163666,0.504182279109955,0.915609657764435,0.873679280281067,16.0007915496826,0.101697206497192,3.35230612754822,-0.348780900239944
-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%2C1-3H3,80.7,0.25,0.223800003528595,0.0,15.6354246139526,0.999350070953369,24.5494518280029,80.6999969482422,1.61959934234619,63.5158882141113,2.58987092971802,5.01460123062134,0.0335484743118286,39.5239028930664,3.84466648101807,0.101615630090237,-0.0349220894277096,2.0,74.3583145141602,30.0072345733643,-0.184261217713356,5.35697031021118,2.14187836647034,0.543963491916656,1.45473980903625,0.898384392261505,34.9688529968262,0.0500864386558533,5.33794975280762,-0.374810844659805
-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%2C2-4H3,63.97,0.0,1.23039996623993,0.0,15.0770893096924,1.65282416343689,33.907413482666,63.9700012207031,1.88816690444946,60.4944915771484,2.16108584403992,4.49201726913452,0.0493193082511425,33.2256278991699,3.08753371238708,0.121711738407612,0.186341911554337,1.0,83.6777801513672,33.9975662231445,-0.0424199961125851,4.47524547576904,2.13424253463745,0.603136837482452,1.12639367580414,0.878288269042969,31.9720726013184,1.51388418674469,3.35303115844727,-0.339600950479507
-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%2C1-3H3,99.8,0.0,3.01180005073547,1.0,14.8877849578857,1.42041003704071,26.3605632781982,,2.48740100860596,59.8269004821777,3.54669260978699,5.73694658279419,0.0406532660126686,45.3632659912109,4.12018251419067,0.188959509134293,0.295601844787598,1.0,122.525924682617,40.1349906921387,-0.150184988975525,4.92759943008423,1.95054578781128,0.559436023235321,1.23035418987274,0.81104052066803,34.9688529968262,9.07093906402588,3.53058385848999,-0.30944961309433
-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%2C1-2H3,70.79,0.0,0.437799990177155,0.0,14.4482574462891,0.651771724224091,29.0811386108398,70.7900009155273,0.999328017234802,69.3988952636719,1.17059195041656,3.52623510360718,0.0387283563613892,36.9450874328613,2.28197979927063,0.136580616235733,0.0549070164561272,1.0,102.558448791504,32.2729339599609,0.113902553915977,4.40619993209839,1.45859563350677,0.583290278911591,0.694022119045258,0.863419353961945,34.9688987731934,0.191668838262558,3.45102643966675,0.889999985694885
-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%2C1-3H3,32.98,0.0,1.85370004177094,0.0,13.0224313735962,1.00248289108276,18.5864582061768,,2.30971956253052,29.4527149200439,2.67976403236389,4.99063062667847,0.0343355163931847,26.847728729248,3.50111675262451,0.0126228109002113,-0.0434490218758583,0.0,6.83296394348145,26.3366813659668,0.114865086972713,6.15142345428467,2.78763628005981,0.471648544073105,1.88708662986755,0.987377166748047,31.9720726013184,3.43620371818542,5.41482162475586,-0.341776251792908
-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%2C1-5H3,59.59,0.0,2.5715000629425,0.0,20.0422172546387,0.98686808347702,28.6819972991943,,2.23819994926453,46.4662780761719,3.29401206970215,6.05711126327515,0.0357801280915737,36.043384552002,4.57508230209351,0.0711991935968399,0.0766535773873329,1.0,57.0745658874512,38.3251991271973,-0.0742662027478218,4.98966073989868,3.44843506813049,0.500787675380707,2.15418767929077,0.928800821304321,15.9969387054443,6.61261224746704,7.28169298171997,-0.312450170516968
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,94.89,0.0,2.65409994125366,1.0,12.2479257583618,1.30202662944794,18.1519660949707,94.8899993896484,2.65207195281982,32.0217514038086,2.82376384735107,5.3755087852478,0.0350897200405598,36.2293281555176,2.69900560379028,0.0510022081434727,0.355043709278107,0.0,26.3835201263428,33.5265502929688,-0.244541853666306,4.79400968551636,1.41643667221069,0.627475500106812,0.955671787261963,0.948997795581818,31.9734268188477,7.04424667358398,2.36326313018799,-0.312517106533051
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,30.21,0.0,-0.346500009298325,0.0,3.62589764595032,0.0680413842201233,,30.2099990844727,0.106345199048519,,0.100116394460201,0.659336924552917,,8.54893779754639,0.358319312334061,,-0.113162949681282,1.0,,7.99627590179443,0.13036136329174,3.51624727249146,0.084078885614872,,0.0185185186564922,,16.0007247924805,0.120062246918678,,-0.39732152223587
-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,12.53,0.0,3.03819990158081,0.0,13.7322540283203,2.86007118225098,11.15403175354,,9.6491298675537,75.9227294921875,17.0198230743408,9.29954814910889,0.0203369967639446,72.7637405395508,7.39456701278687,0.0673988163471222,-0.0944367721676826,0.0,36.9655647277832,35.3263473510742,-0.0868241041898727,7.07958555221558,5.76122808456421,0.469112575054169,3.93559432029724,0.932601153850555,34.9749450683594,9.23065948486328,1.97363841533661,-0.366466343402863
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,17.07,0.0,1.94889998435974,0.0,6.8998122215271,1.49456429481506,8.51207160949707,17.0699996948242,1.14101088047028,23.8842792510986,2.11472511291504,1.81756365299225,0.0240851305425167,10.7744693756104,1.66589295864105,0.134974345564842,-0.0288949124515057,1.0,47.7020988464355,10.3320922851562,0.0151210743933916,4.75880908966064,0.580510377883911,0.494073539972305,0.415213376283646,0.865025639533997,15.9949169158936,3.79821109771729,1.83748936653137,-0.294357568025589
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,35.25,0.0,-0.291900008916855,0.0,5.29499959945679,0.164266422390938,20.1194248199463,35.25,0.257719904184341,41.0832061767578,0.228162154555321,1.11580193042755,0.0500105023384094,10.1344566345215,0.603910386562347,0.143800899386406,0.00474289432168007,0.0,57.851676940918,9.8303689956665,0.000949233944993466,4.69465160369873,0.368831038475037,0.534098029136658,0.133322894573212,0.856199085712433,15.9949169158936,0.0852056071162224,1.58527994155884,-0.348693430423737
-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%29,128.53,0.111111111938953,1.00870001316071,1.0,11.568244934082,0.527374505996704,16.5473918914795,128.529998779297,1.0506591796875,43.8879089355469,1.03830122947693,4.6453914642334,0.0338590852916241,37.3637847900391,3.03185987472534,0.138113602995872,0.434124976396561,1.0,67.4979858398438,34.5287055969238,-0.296094715595245,4.37999153137207,2.16668128967285,0.501207947731018,1.51986491680145,0.861886382102966,31.9730739593506,1.01747572422028,2.91182112693787,-0.348567008972168
-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%29,142.08,1.77920365333557,3.89560008049011,0.0,29.5560646057129,2.14458537101746,33.9491500854492,135.220001220703,3.86987400054932,78.9908676147461,4.62934112548828,9.73105144500732,0.0317760072648525,67.9822845458984,6.65281009674072,0.0450013875961304,0.0900684148073196,4.0,48.0790061950684,74.1736373901367,0.00338905141688883,6.05078554153442,4.62295722961426,0.40949410200119,2.68895220756531,0.95499861240387,31.9735298156738,15.1756992340088,14.6629848480225,-0.302183538675308
-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%29,114.88,1.44224953651428,-2.27539992332458,1.0,6.45099401473999,0.78572165966034,16.1368560791016,110.430000305176,0.600189387798309,56.4757766723633,0.415953755378723,1.44459998607635,0.0450556129217148,20.1082782745361,0.691696107387543,0.450125217437744,-0.0699492841959,2.0,161.214233398438,18.8585510253906,0.0819326117634773,3.17628955841064,0.470166146755219,0.469588160514832,0.153764322400093,0.549874782562256,30.973762512207,5.17744493484497,1.46540439128876,-0.34190246462822
-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,12.53,0.0,2.18950009346008,0.0,13.8304109573364,3.49854326248169,,,12.5450944900513,,24.64528465271,11.8798761367798,,66.0509872436523,10.7377500534058,,-0.0909023880958557,0.0,,36.3746070861816,-0.083433449268341,6.58268308639526,9.60616397857666,,8.11858654022217,,34.9739608764648,4.79391002655029,,-0.368348956108093
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,33.12,0.0,0.524800002574921,0.0,5.85852861404419,0.203784748911858,20.5565071105957,,0.427669137716293,40.8793563842773,0.560443699359894,1.6114194393158,0.0592949502170086,12.1344566345215,1.08810913562775,0.268588900566101,-0.05316162109375,0.0,93.115005493164,12.6644620895386,0.0537345707416534,5.16640186309814,0.688445866107941,0.578221619129181,0.288767278194427,0.731411099433899,15.9949178695679,0.275415033102036,2.47551393508911,-0.358216941356659
-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%2C1-5H3,67.31,0.0,0.671299993991852,0.0,17.5257148742676,1.64336168766022,22.2131614685059,,1.98592889308929,39.206127166748,2.76845836639404,5.25954675674438,0.0302449818700552,35.1711349487305,3.76683783531189,0.0746366009116173,0.168061748147011,1.0,54.8161926269531,33.5521278381348,-0.08365797996521,5.37713670730591,2.75987672805786,0.448899626731873,1.45630633831024,0.925363421440125,31.9720726013184,0.450643688440323,4.62760877609253,-0.357665508985519
-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%2C1-2H3,46.15,0.0,-1.27579998970032,0.0,14.9741163253784,0.321975260972977,29.7691822052002,46.1500015258789,0.736499011516571,55.9889144897461,1.02304577827454,3.85796165466309,0.0409843623638153,27.8723449707031,2.53094530105591,0.101117260754108,-0.0902837142348289,0.0,73.4469909667969,28.3209190368652,0.398305952548981,5.0154275894165,1.64000129699707,0.591627955436707,0.97466778755188,0.898882746696472,15.9989385604858,1.62766563892365,4.12032651901245,-0.378762751817703
-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%2C2-6H3,43.37,0.16666667163372,3.57159996032715,0.0,14.232816696167,1.81525766849518,22.3633842468262,43.3699989318848,2.7825973033905,48.763729095459,3.17688488960266,4.78406667709351,0.0319389440119267,24.3234062194824,3.14935350418091,0.115299142897129,0.0511606745421886,2.0,80.7315139770508,24.3283672332764,-0.138853892683983,5.10097217559814,2.0194628238678,0.497012585401535,0.970782160758972,0.884700834751129,15.9969291687012,12.756326675415,2.89308309555054,-0.307410895824432
-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%29,74.06,0.090909093618393,2.3024001121521,0.0,15.6244707107544,4.0584545135498,28.6788597106934,,3.22429609298706,83.5398635864258,4.90218544006348,4.21295833587646,0.0468647293746471,71.2654113769531,3.29059624671936,0.220474645495415,-0.0600395575165749,0.0,134.919403076172,36.0364608764648,0.464929014444351,4.50638914108276,2.07146501541138,0.456711441278458,0.90849369764328,0.779525339603424,34.9739608764648,5.3010458946228,2.95409178733826,-0.351693719625473
-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%2C1-4H3,140.21,0.5,1.50629997253418,1.0,16.746898651123,3.12832951545715,23.049259185791,140.210006713867,4.39034080505371,47.020336151123,8.5475435256958,8.74738883972168,0.0323630832135677,50.4915390014648,7.94208669662476,0.134268149733543,0.221353486180305,2.0,95.6269073486328,51.0366020202637,-0.109405919909477,5.93981695175171,4.06097221374512,0.610126435756683,2.92942762374878,0.865731835365295,31.9740772247314,2.26893973350525,3.58730006217957,-0.31956285238266
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,1.68799996376038,0.0,3.47489356994629,0.454568654298782,5.49660682678223,0.0,0.0,22.674934387207,0.0,0.0,0.0224430151283741,19.4255065917969,0.0,0.0,0.00320262531749904,0.0,0.0,6.90347480773926,0.0,5.76896047592163,0.0,0.799565613269806,0.0,1.0,34.9701538085938,2.84934401512146,0.948144733905792,-0.148938372731209
-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%2918,0.0,0.0,5.84999990463257,0.0,18.6067218780518,5.75434112548828,1.83742308616638,0.0,23.7589130401611,76.0021591186523,53.3493461608887,17.2899150848389,0.00365295610390604,114.553039550781,15.9015398025513,0.0160683169960976,-0.126361042261124,0.0,8.08230304718018,49.4208488464355,-0.694082379341125,9.8203125,13.7587175369263,0.410146981477737,10.7297611236572,0.98393166065216,34.9799118041992,34.2224998474121,2.13745760917664,-0.189675450325012
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,102.78,0.0,0.0366000011563301,1.0,14.117600440979,2.46598482131958,14.8915853500366,102.779998779297,4.35928630828857,32.2134246826172,6.61626863479614,8.5757703781128,0.022121949121356,41.8081436157227,7.20456600189209,0.0596888028085232,0.112704828381538,1.0,40.180046081543,41.0994491577148,-0.0732213258743286,5.45664978027344,5.49900245666504,0.472700417041779,4.75669145584106,0.940311193466187,31.9740753173828,0.00133956002537161,7.66805982589722,-0.280452758073807
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.3,0.0,0.862399995326996,0.0,4.30806064605713,0.0481125228106976,11.2789697647095,26.2999992370605,0.0680413842201233,25.7160530090332,0.0580769516527653,0.453263133764267,0.0377846173942089,8.54893779754639,0.201184466481209,0.176910370588303,0.0750105679035187,1.0,52.8089714050293,6.99627590179443,-0.0217447988688946,3.96330833435059,0.0589255653321743,0.62257593870163,0.0,0.823089599609375,15.9959173202515,0.743733763694763,1.29855227470398,-0.31257238984108
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,40.46,0.333333343267441,-0.89740002155304,0.0,2.30864071846008,0.0,20.2029190063477,40.4599990844727,0.0,45.0067024230957,0.0,0.100000001490116,0.083219975233078,5.54893827438354,0.0,0.520707726478577,-0.0950911492109299,0.0,126.40975189209,3.66418385505676,0.0475455746054649,3.43122100830078,0.0,0.648606359958649,0.0,0.479292303323746,15.9982576370239,0.805326759815216,0.749722480773926,-0.418353050947189
-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%29,94.48,0.650697648525238,0.0623000003397465,0.0,13.122239112854,1.19766139984131,20.4723262786865,,2.66414952278137,59.2322158813477,2.55706739425659,4.36907386779785,0.0353980250656605,26.4033718109131,2.50796866416931,0.228907704353333,0.00550627941265702,2.0,132.387985229492,26.99338722229,0.0419515334069729,4.57598543167114,1.6502298116684,0.536400437355042,0.968025505542755,0.771092295646667,16.0061473846436,0.00388129008933902,3.00580143928528,-0.330943763256073
-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%2C1-3H3,60.13,0.25,-1.19599997997284,0.0,11.3483715057373,0.725150883197784,17.1284503936768,,1.4089457988739,33.6108474731445,1.9582142829895,3.77502131462097,0.0345937460660934,20.9888896942139,2.77497601509094,0.139741271734238,0.637030243873596,2.0,69.1902923583984,21.4922218322754,-0.697890937328339,5.23080110549927,1.87325382232666,0.604726791381836,0.83457738161087,0.86025869846344,15.995924949646,1.43041598796844,1.8084899187088,-0.280829101800919
-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%2C1H3,54.5,0.0,-0.025900000706315,0.0,12.5803623199463,0.810895681381226,22.0440311431885,,1.53884994983673,54.0662994384766,2.09057855606079,4.01101112365723,0.0371890962123871,29.1527061462402,2.6960437297821,0.131671443581581,-0.00453827995806932,0.0,78.048942565918,24.308837890625,-0.0465527698397636,5.25890874862671,1.83616948127747,0.412564069032669,1.13809013366699,0.86832857131958,34.9688529968262,0.000670809997245669,4.29789209365845,-0.289546310901642
-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%29,51.05,0.0,0.643100023269653,,9.09767532348633,0.394378215074539,22.9206962585449,51.0499992370605,0.426767140626907,43.3762168884277,0.534531712532043,1.60436177253723,0.0478589758276939,17.6833953857422,1.02977311611176,0.199353709816933,0.129867836833,,95.4747924804688,16.9928302764893,0.0344964899122715,4.71490955352783,0.661624610424042,0.498512089252472,0.280906409025192,0.800646305084229,15.9969244003296,0.413577616214752,4.3060941696167,-0.340509951114655
-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%2C1H3,46.53,0.333333343267441,1.65910005569458,0.0,10.9390554428101,0.749529123306274,21.8140258789062,46.5299987792969,1.65993511676788,57.5317497253418,2.54178547859192,3.69433355331421,0.0385021530091763,29.0361614227295,2.76896333694458,0.164474189281464,-0.0584108382463455,1.0,93.185546875,24.2801055908203,0.111133985221386,4.9603476524353,2.05566787719727,0.418686300516129,1.22985076904297,0.835525810718536,34.9688529968262,2.75261282920837,4.47082090377808,-0.370968580245972
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,40.13,0.5,0.302700012922287,0.0,3.19646215438843,0.0645497217774391,31.7239761352539,37.2999992370605,0.0731925070285797,74.5995635986328,0.0,0.342947721481323,0.0921332761645317,14.2616920471191,0.0,0.619912028312683,-0.104217812418938,1.0,213.452438354492,6.61592149734497,0.0605579502880573,3.58199572563171,0.0,0.662343144416809,0.0,0.380088001489639,34.9693794250488,0.0916272923350334,0.661346077919006,-0.330229640007019
-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%29,65.18,0.25,2.25,0.0,12.8779001235962,0.730771243572235,27.2381820678711,65.1800003051758,1.34640765190125,95.6337890625,1.65519380569458,3.30300855636597,0.0450436361134052,47.7025985717773,2.08136105537415,0.437589019536972,0.100383542478085,0.0,264.612945556641,32.5595397949219,-0.339187115430832,4.52879285812378,1.0916188955307,0.610959410667419,0.558327436447144,0.56241101026535,34.969856262207,5.0625,2.70262885093689,-0.344141811132431
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,80.26,1.62865054607391,-0.225199997425079,0.0,3.86562442779541,0.105409257113934,24.1127948760986,74.5999984741211,0.0608580633997917,71.5060348510742,0.0304290316998959,0.368487298488617,0.0778550058603287,11.0978765487671,0.142576977610588,0.821378469467163,0.0623617954552174,2.0,254.392486572266,8.32836818695068,0.0431462079286575,3.69746875762939,0.0609845854341984,0.615778923034668,0.0,0.178621545433998,15.9992818832397,0.0507150404155254,1.05534708499908,-0.347371846437454
-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%29,73.12,0.25,3.6175000667572,0.0,21.3375396728516,1.78852033615112,24.1852626800537,73.120002746582,3.00793099403381,84.1639709472656,4.55041551589966,6.53256034851074,0.0282723680138588,268.971740722656,5.21079063415527,0.15240678191185,0.00400251802057028,1.0,130.374588012695,56.198055267334,-0.118670113384724,5.00762319564819,3.13977861404419,0.527172803878784,1.79381608963013,0.847593188285828,126.905471801758,13.0863065719604,2.80379796028137,-0.383999139070511
-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%2C1-3H3,60.17,0.0,2.17580008506775,0.0,15.0677423477173,1.82741415500641,30.0672912597656,,2.03912138938904,48.1082038879395,2.18894863128662,4.37214756011963,0.0453141331672668,27.6289024353027,2.79187536239624,0.071099229156971,-0.0373818501830101,0.0,47.1764793395996,29.1871910095215,0.0991633385419846,6.12138175964355,1.80444812774658,0.462603241205215,0.994552254676819,0.92890077829361,15.9959278106689,4.73410558700562,3.88168716430664,-0.387912541627884
-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%29,241.29,4.14433002471924,-0.235300004482269,0.0,22.1047954559326,1.59280776977539,54.2772483825684,235.630004882812,3.01424336433411,144.339004516602,4.0197319984436,7.30266427993774,0.0542475283145905,62.6656799316406,5.10788440704346,0.271609991788864,-0.0866265818476677,4.0,271.758819580078,67.0589599609375,-0.072742260992527,4.64214515686035,3.46980285644531,0.543006539344788,1.96815633773804,0.728389978408813,31.9730758666992,0.0553660914301872,6.68800783157349,-0.391152322292328
-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%29,89.49,1.62865054607391,-1.59990000724792,0.0,6.84278678894043,0.490309447050095,19.7217483520508,,1.16286623477936,60.6946220397949,1.84171080589294,2.84357500076294,0.0557046085596085,16.8723449707031,2.30530047416687,0.551223754882812,0.0747957304120064,2.0,195.156158447266,15.9925518035889,-0.230471298098564,4.29459381103516,1.4118937253952,0.459186375141144,0.658945024013519,0.448776215314865,15.9999904632568,2.55967998504639,2.01228713989258,-0.372590243816376
-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%2C1-2H3,61.86,0.0,-0.354999989271164,0.0,12.9658279418945,0.755706489086151,30.0185699462891,,1.14926862716675,56.1480293273926,1.51838481426239,3.68491554260254,0.0427593924105167,24.268913269043,2.60523915290833,0.117500104010105,-0.151938214898109,0.0,82.4891357421875,25.6610164642334,0.0573077611625195,5.16162872314453,1.87910950183868,0.550859987735748,0.993622481822968,0.882499873638153,15.9959259033203,0.126025006175041,3.68853044509888,-0.388898760080338
-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%29,60.28,0.0,1.77909994125366,0.0,12.4366445541382,0.244948968291283,30.4484825134277,60.2799987792969,0.409591197967529,65.1739349365234,0.508373141288757,2.68315649032593,0.0432150475680828,25.4578647613525,1.7080545425415,0.170874118804932,0.124246083199978,0.0,120.394584655762,25.6570148468018,0.0232594627887011,4.57864999771118,1.04990708827972,0.535815894603729,0.460962653160095,0.829125881195068,15.9979333877563,3.16519689559937,2.85283946990967,-0.344031006097794
-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%29,67.76,0.142857149243355,0.950999975204468,0.0,12.9813594818115,1.22873520851135,17.6690940856934,,2.62235641479492,44.5707817077637,2.48522448539734,4.02589321136475,0.0311699043959379,24.0433826446533,2.20586681365967,0.147493407130241,0.139837875962257,2.0,83.6086883544922,23.9931087493896,-0.0393577180802822,4.81402349472046,1.43291473388672,0.554610431194305,0.846795797348022,0.852506577968597,15.9969301223755,0.904401004314423,4.55197334289551,-0.31521537899971
-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%29,138.27,0.94494080543518,0.602699995040894,0.0,15.445704460144,1.00482678413391,38.8028831481934,,1.56826853752136,102.981033325195,2.12781453132629,4.36311006546021,0.0477531440556049,43.5317001342773,3.00996017456055,0.178152412176132,0.658267617225647,2.0,144.76171875,42.1333465576172,-0.63554322719574,3.33573317527771,1.8994026184082,0.658694922924042,1.02089488506317,0.82184761762619,31.9720726013184,0.363247275352478,4.48923015594482,-0.352514266967773
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,18.46,0.0,1.14359998703003,0.0,8.23898410797119,0.445177972316742,12.4567699432373,18.4599990844727,0.86472499370575,38.513671875,1.02980756759644,2.0169792175293,0.0316177010536194,28.9744453430176,1.28480136394501,0.0636829882860184,-0.0576232820749283,0.0,25.089879989624,17.2318420410156,0.0239135846495628,5.05401706695557,0.825921177864075,0.538067936897278,0.273515462875366,0.936317026615143,34.9698524475098,1.30782091617584,1.69436240196228,-0.37551736831665
-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%29,41.82,0.0,3.15240001678467,0.0,9.79407691955566,0.304342657327652,30.3532791137695,41.8199996948242,0.370448738336563,77.4577255249023,0.448966205120087,1.86692380905151,0.0491556227207184,33.3344345092773,1.16631376743317,0.215142905712128,0.213571786880493,0.0,132.849349975586,21.232120513916,-0.0671512931585312,4.94142436981201,0.624105930328369,0.604029357433319,0.297938764095306,0.784857094287872,34.970157623291,9.93762588500977,3.58105254173279,-0.325354844331741
-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%2C1H3,34.48,0.0,1.34560000896454,0.0,11.8190212249756,0.621722519397736,18.7651062011719,,1.04687249660492,47.7671127319336,1.46475899219513,3.08568215370178,0.0351316817104816,35.9199523925781,2.22398972511292,0.0721003115177155,-0.0471463613212109,0.0,38.5113945007324,25.2875881195068,-0.0450176931917667,4.69641160964966,1.3208122253418,0.507247269153595,0.793059766292572,0.927899658679962,34.970157623291,1.81063938140869,4.61437702178955,-0.263880491256714
-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%2C1H2,40.46,0.16666667163372,3.95779991149902,0.0,14.5595951080322,1.22670710086823,16.4386825561523,40.4599990844727,2.87041640281677,70.3820724487305,3.54094767570496,5.06316947937012,0.0300670545548201,68.8254623413086,3.19599485397339,0.124906070530415,-0.0542925596237183,0.0,68.2904052734375,34.3746070861816,-0.0322443544864655,6.29478883743286,2.09383940696716,0.546751141548157,1.20944762229919,0.875093936920166,34.9739608764648,15.6641807556152,2.49102020263672,-0.358533978462219
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,23.79,0.0,0.567499995231628,0.0,1.02456390857697,0.0,26.1725597381592,23.7900009155273,0.0,56.2761459350586,0.0,0.0,0.0820948407053947,2.35998797416687,0.0,0.354749709367752,0.0,0.0,113.09733581543,1.16618525981903,0.0,2.33450317382812,0.0,0.666666686534882,0.0,0.64525032043457,14.0499534606934,0.322056263685226,1.4138900050753e-09,-0.443253338336945
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,110.96,0.0,3.01279997825623,1.0,11.6607990264893,2.19089031219482,11.8755874633789,110.959999084473,3.29203581809998,23.5326557159424,5.67750644683838,8.14529705047607,0.024047689512372,38.5826110839844,7.65718603134155,0.0170093979686499,0.207857683300972,0.0,8.39983367919922,34.3139381408691,-0.19646829366684,5.29703521728516,4.77620124816895,0.516402721405029,3.56829428672791,0.982990622520447,31.9740753173828,9.07696342468262,2.95553016662598,-0.322603613138199
-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%2C3H3,94.88,1.44224953651428,2.53629994392395,0.0,12.3845481872559,0.838813781738281,8.9896879196167,71.5199966430664,1.25900554656982,49.4028205871582,1.68115901947021,2.94912719726562,0.0161180440336466,31.6839733123779,2.04498720169067,0.0,0.039333138614893,4.0,0.0,27.7901458740234,0.091245673596859,,1.43785881996155,0.420998185873032,0.70361715555191,1.0,,6.43281745910645,2.66183042526245,
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,87.43,0.0,0.120399996638298,1.0,5.28974771499634,0.589073300361633,14.6730451583862,87.4300003051758,0.91981852054596,32.7568664550781,0.488938212394714,1.75136542320251,0.0430163070559502,20.6870937347412,0.33557802438736,0.18367363512516,0.206535488367081,1.0,62.6518592834473,20.7647323608398,-0.106848865747452,3.95274472236633,0.0,0.537529528141022,0.0,0.816326379776001,31.972677230835,0.0144961597397923,2.13360667228699,-0.310396999120712
-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%29,107.43,0.0,-0.613099992275238,0.0,6.43877744674683,0.310001134872437,27.7354412078857,,0.277726292610168,58.3840065002441,0.365296095609665,1.30667591094971,0.0687877014279366,14.1599283218384,0.831776738166809,0.28897026181221,0.281851977109909,0.0,116.513816833496,14.6618528366089,-0.290753066539764,5.45890617370605,0.469137102365494,0.610192656517029,0.238987594842911,0.711029708385468,14.0080919265747,0.375891596078873,2.1537492275238,-0.279203981161118
-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%2C1-2H3,110.96,0.0,3.98539996147156,,14.3969869613647,2.58399653434753,15.9953966140747,110.959999084473,3.89029359817505,37.9713706970215,6.37894535064697,9.15103435516357,0.0245151463896036,51.2953643798828,8.21018314361572,0.0180336032062769,0.201358571648598,,11.7663850784302,42.2656745910645,-0.194342568516731,5.31878805160522,5.11293649673462,0.584188163280487,4.05038070678711,0.981966376304626,34.9688529968262,15.8834133148193,3.18855905532837,-0.322603493928909
-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,138.2,0.200000002980232,-0.017000000923872,0.0,11.6245155334473,0.96083414554596,25.3418731689453,,2.72970271110535,88.8947143554688,3.99146032333374,5.86903953552246,0.0453793369233608,34.5244216918945,4.54733562469482,0.419692069292068,-0.0961565524339676,2.0,234.375030517578,29.6756954193115,0.0597569458186626,,3.71890878677368,0.532698571681976,2.40251278877258,0.580307960510254,,0.000288999988697469,2.37354397773743,
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,86.25,3.0,-2.40560007095337,0.0,2.73203825950623,0.0,,86.25,0.0,,0.0,0.0,,46.0090942382812,0.0,,338.374053955078,1.0,,33.2377510070801,0.0,1.45597112178802,0.0,,0.0,,74.9217987060547,5.78691148757935,,-7.51094722747803
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,20.23,0.0,0.840300023555756,,3.83396482467651,0.0745356008410454,19.4532203674316,20.2299995422363,0.086066298186779,40.4689521789551,0.0745356008410454,0.756193578243256,0.0500931479036808,7.77446889877319,0.427994102239609,0.212357997894287,-0.00918847601860762,,82.4673080444336,7.33209180831909,-0.000699272553902119,4.59418439865112,0.242140486836433,0.491904020309448,0.0286887660622597,0.787642002105713,15.9949159622192,0.706104099750519,1.90331816673279,-0.360415607690811
-InChI%3D1S%2FCBrN%2Fc2-1-3,23.79,0.0,0.729499995708466,0.0,2.91117453575134,0.0,17.173469543457,23.7900009155273,0.0,32.266773223877,0.0,0.0,0.0751179978251457,46.6180801391602,0.0,0.585980772972107,-0.000206869022804312,0.0,133.966873168945,7.81886053085327,0.0,4.11899852752686,0.0,0.666666686534882,0.0,0.414019256830215,78.9185180664062,0.532170236110687,1.35187738781184e-09,-0.240711137652397
-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%2C1H3,107.65,1.19526600837708,1.61039996147156,0.0,15.9510536193848,0.782682538032532,20.1666698455811,95.9700012207031,1.33146333694458,87.5602951049805,1.50493860244751,3.79345273971558,0.0267320685088634,48.0001564025879,2.41224527359009,0.135577186942101,0.0591758377850056,4.0,102.279418945312,38.6269454956055,0.220341101288795,,1.51451098918915,0.547046363353729,0.757214725017548,0.864422798156738,,2.59338808059692,8.46979427337646,
-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%2C1H3,40.58,0.0,0.990599989891052,0.0,13.4619693756104,0.423495441675186,29.3158283233643,40.5800018310547,0.594517946243286,50.001781463623,0.725646257400513,3.24703359603882,0.0393503792583942,26.6833953857422,2.09905982017517,0.0561876781284809,-0.0325442887842655,0.0,41.8595314025879,28.3249225616455,0.085862934589386,6.00899076461792,1.38088130950928,0.562239110469818,0.580627024173737,0.943812310695648,15.9969310760498,0.981288373470306,2.75450277328491,-0.342916786670685
-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%2C1H3,52.6,0.200000002980232,1.53629994392395,0.0,13.1575727462769,0.34552201628685,22.5671215057373,52.5999984741211,0.689586639404297,45.4105415344238,0.850783288478851,3.31069374084473,0.0351836234331131,26.0978755950928,2.02693772315979,0.0860760360956192,0.20719438791275,2.0,55.2100143432617,25.9925518035889,-0.0427294597029686,4.92710399627686,1.26641654968262,0.510019779205322,0.595686554908752,0.913923978805542,15.9979333877563,2.36021757125854,4.99661684036255,-0.312027782201767
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,1.51470005512238,,5.09385824203491,0.117851130664349,10.5765295028687,0.0,0.253933906555176,16.1855335235596,0.253933906555176,1.25107300281525,0.0316998735070229,8.0,0.713712811470032,0.0,-0.000278649618849158,,0.0,8.0,-4.63812102680095e-05,5.44758939743042,0.407100260257721,0.568711757659912,0.123928338289261,1.0,12.1500825881958,2.2943160533905,1.52790260314941,-0.210048526525497
-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%2C1H3,86.99,0.92028933763504,-2.66849994659424,0.0,13.6243925094604,0.64108020067215,25.336296081543,,1.04144847393036,67.5963668823242,1.39559316635132,4.32777738571167,0.0458157397806644,26.8723449707031,3.05996179580688,0.343849211931229,0.0593535155057907,1.0,190.150054931641,25.9925518035889,-0.117039069533348,5.11224126815796,1.96998369693756,0.506648242473602,1.34899568557739,0.656150817871094,15.9997510910034,7.12089204788208,4.84919500350952,-0.392585426568985
-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%2C1-5H3,27.96,0.0,3.22140002250671,0.0,13.9604425430298,0.900179088115692,21.5213470458984,27.9599990844727,1.28525996208191,32.3846549987793,1.47128522396088,3.46250462532043,0.0309580471366644,23.079963684082,2.23682713508606,0.0210562814027071,0.165028631687164,0.0,14.6378583908081,24.1632976531982,-0.158543229103088,6.07121133804321,1.2901850938797,0.546408891677856,0.725323855876923,0.978943705558777,14.0051031112671,10.3774175643921,3.15579867362976,-0.244727745652199
-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%2C1-2H3,66.12,0.111111111938953,2.30010008811951,0.0,15.3218173980713,1.00164437294006,19.9217319488525,,1.94238328933716,73.0126800537109,2.34762477874756,4.33819580078125,0.0342559814453125,49.3350105285645,2.88491129875183,0.184834942221642,0.29700893163681,2.0,107.491653442383,35.3342971801758,-0.28104293346405,3.71550059318542,1.86367797851562,0.511947810649872,0.98779582977295,0.815165042877197,34.969856262207,5.29046010971069,4.41056060791016,-0.329440176486969
-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%2C1-5H3,74.94,0.0,2.26399993896484,0.0,18.7400798797607,1.89100027084351,30.9186496734619,,1.81360375881195,55.0366744995117,2.34572005271912,4.82290697097778,0.0352757573127747,35.1778411865234,3.28390169143677,0.0647805631160736,-0.0151806613430381,1.0,56.7791481018066,36.5707473754883,-0.102268852293491,4.8949818611145,2.03958749771118,0.634149372577667,0.955175757408142,0.935219466686249,15.9979448318481,5.12569618225098,5.09248447418213,-0.324989348649979
-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%29,87.14,0.595275402069092,2.63299989700317,0.0,11.3666276931763,1.05971682071686,15.5220918655396,87.1399993896484,1.5284651517868,62.1358604431152,1.51105725765228,2.9913158416748,0.0298821292817593,33.6772689819336,1.79952001571655,0.281683802604675,-0.213711097836494,2.0,146.318954467773,31.4720516204834,0.20729586482048,4.48444938659668,1.24403214454651,0.614062368869781,0.64859277009964,0.718316197395325,31.9720726013184,6.93268918991089,3.2009642124176,-0.348256319761276
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,20.23,0.0,0.222499996423721,0.0,4.73167085647583,0.525750935077667,10.288969039917,20.2299995422363,0.626202881336212,27.1464328765869,0.272406101226807,0.999393343925476,0.0345576591789722,7.77446889877319,0.102062076330185,0.132484450936317,-0.0126671520993114,0.0,39.4450454711914,6.33209180831909,0.000635935924947262,4.61046981811523,0.0,0.357739746570587,0.0,0.867515563964844,15.9949159622192,0.0495062507688999,1.34471333026886,-0.405012279748917
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,99.1,0.0,0.739300012588501,0.0,9.81225776672363,1.72354829311371,18.6523208618164,,1.90344846248627,37.1515884399414,2.20140957832336,2.98600840568542,0.0411380715668201,22.3421745300293,1.82686865329742,0.110621586441994,-0.0144954202696681,1.0,50.1566886901855,19.0563793182373,-0.0335677973926067,5.5661506652832,1.01926302909851,0.553287744522095,0.72777646780014,0.889378428459167,31.972677230835,0.546564519405365,2.59689021110535,-0.277196317911148
-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,131.36,2.4663667678833,-2.92689990997314,0.0,11.0940160751343,0.687337934970856,,127.449996948242,1.31305491924286,,1.70420050621033,3.44985365867615,,27.4212837219238,2.38159418106079,,-0.251307457685471,1.0,,26.6567363739014,-0.146527543663979,4.92051410675049,1.62139940261841,,0.926616668701172,,16.0068874359131,8.56674385070801,,-0.386504948139191
-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%29,135.72,2.07621812820435,0.467200011014938,0.0,8.12933444976807,0.46669140458107,20.1464099884033,112.360000610352,0.9360431432724,61.4902648925781,1.07178688049316,2.02767515182495,0.0444310307502747,20.9523086547852,1.22511601448059,0.222182631492615,0.0228537023067474,4.0,100.744514465332,19.0445117950439,0.0647455826401711,,0.715298771858215,0.551734030246735,0.334464758634567,0.777817368507385,,0.218275845050812,3.75529885292053,
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,86.71,0.0,0.898800015449524,1.0,12.2131633758545,2.09599328041077,11.4610729217529,86.7099990844727,3.26287221908569,27.0263061523438,5.44970560073853,6.1216926574707,0.0213928427547216,34.4548568725586,5.14186000823975,0.0752014666795731,0.20266580581665,1.0,40.2886848449707,34.3120613098145,-0.098823457956314,5.26753902435303,3.25746941566467,0.592674612998962,2.11401557922363,0.924798548221588,31.9730739593506,0.807841420173645,2.94696164131165,-0.310667276382446
-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%29,110.53,1.5,0.906199991703033,0.0,12.245964050293,0.790209114551544,27.6485748291016,107.699996948242,1.33779466152191,72.2204513549805,1.52228581905365,3.73855066299438,0.0447117649018764,32.9456062316895,2.43786215782166,0.173708200454712,-0.0595823004841805,2.0,107.416564941406,35.3634338378906,-0.00379008566960692,5.51810741424561,1.69425964355469,0.543578565120697,0.939475119113922,0.826291799545288,31.9728298187256,0.821198463439941,3.90749883651733,-0.358193814754486
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,118.25,0.0,1.04579997062683,1.0,9.70916080474854,2.26160097122192,17.4195957183838,118.25,4.25147008895874,44.5937614440918,3.88547134399414,6.72856330871582,0.0388964526355267,32.5893135070801,3.07140851020813,0.203713297843933,0.239044800400734,0.0,91.2320556640625,30.6388301849365,-0.154271006584167,5.1856746673584,1.79480946063995,0.602695345878601,0.954594135284424,0.796286702156067,31.9730739593506,1.09369766712189,2.22739577293396,-0.355053573846817
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,63.19,0.0,0.351799994707108,0.0,4.20306777954102,0.150000005960464,12.268988609314,63.189998626709,0.212132036685944,35.2861785888672,0.224999994039536,0.956023514270782,0.040359053760767,12.847728729248,0.597213566303253,0.174488604068756,0.0383092723786831,0.0,53.0438270568848,8.33452606201172,-0.00447946460917592,6.56010770797729,0.150000005960464,0.415074676275253,0.0,0.825511395931244,31.972677230835,0.123763240873814,1.19791746139526,-0.266930758953094
-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%29,97.78,0.0,1.04729998111725,0.0,8.37831497192383,0.252519905567169,32.3300399780273,97.7799987792969,0.330944657325745,62.1838226318359,0.378841519355774,1.8179452419281,0.0649970397353172,16.7999401092529,1.15537774562836,0.190484449267387,0.137566208839417,0.0,94.7484741210938,16.1632976531982,-0.115240670740604,5.097008228302,0.664107263088226,0.636581480503082,0.312156647443771,0.809515535831451,14.0070991516113,1.09683728218079,2.13633346557617,-0.279642194509506
-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%2C1-4H3,52.6,0.142857149243355,-2.28920006752014,0.0,17.6871891021729,0.526099443435669,24.2710514068604,52.5999984741211,1.03025674819946,47.831729888916,1.02661406993866,5.05840015411377,0.0323383957147598,29.0978755950928,2.90082335472107,0.132830679416656,0.124197535216808,2.0,99.6938934326172,26.9925518035889,-0.0349373295903206,4.45367765426636,1.89997231960297,0.444273918867111,1.04085147380829,0.867169320583344,15.9979372024536,5.24043655395508,6.48647308349609,-0.316324681043625
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,45.82,0.5,3.67490005493164,0.0,9.93317699432373,0.801852881908417,8.49552059173584,34.1399993896484,2.38675689697266,56.9108963012695,3.18857359886169,3.62600493431091,0.0185454767197371,54.4726943969727,2.02002215385437,0.0,-0.0752719342708588,2.0,0.0,25.0318050384521,-0.122439339756966,4.28521871566772,1.01001107692719,0.508673846721649,0.458130538463593,1.0,34.9729766845703,13.5048904418945,2.53225684165955,-0.192789793014526
-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%29,95.8,0.0,2.09640002250671,0.0,12.2235727310181,0.657960414886475,29.9056015014648,,1.13754570484161,60.5980529785156,1.55003809928894,3.97399973869324,0.0509475991129875,29.7566547393799,2.89336085319519,0.179075747728348,0.360644429922104,0.0,105.115219116211,28.3329582214355,-0.303841650485992,4.54599714279175,2.03223919868469,0.552817165851593,1.24576437473297,0.82092422246933,31.9720726013184,4.39489316940308,2.14404296875,-0.325779736042023
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,12.53,0.0,2.91799998283386,0.0,11.7239799499512,2.92533493041992,7.09283399581909,,1.85770428180695,52.5055198669434,3.40512537956238,3.06044721603394,0.0154399368911982,55.3382377624512,2.68509030342102,0.055918425321579,0.0288239698857069,0.0,25.6879367828369,27.4228706359863,-0.0950807183980942,6.57702541351318,1.65385806560516,0.51855993270874,0.713439524173737,0.944081544876099,34.9729766845703,8.514723777771,1.80176317691803,-0.363728672266006
-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%29,82.67,0.0,1.41159999370575,1.0,13.1371536254883,0.891286194324493,18.0656318664551,82.6699981689453,1.48969662189484,36.2170867919922,2.05764985084534,3.67634153366089,0.0301112532615662,33.4615631103516,2.59409713745117,0.0800008475780487,0.405420958995819,1.0,47.9975318908691,32.4831008911133,-0.176020309329033,4.04144954681396,1.21840238571167,0.543428480625153,0.812628924846649,0.919999182224274,31.9726791381836,1.99261450767517,4.49995994567871,-0.293629437685013
-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%2C1-2H3,71.35,0.0,3.5731999874115,0.0,19.5999984741211,1.20931839942932,24.0929641723633,71.3499984741211,1.99712836742401,80.7350616455078,2.18428802490234,5.33173513412476,0.0286920759826899,50.2622680664062,3.43300366401672,0.106957077980042,-0.0672165527939796,1.0,89.8127136230469,42.8561096191406,0.291839957237244,3.64231467247009,2.23324537277222,0.621566236019135,1.20035684108734,0.893042922019958,34.9688529968262,12.7677583694458,7.08590698242188,-0.31006520986557
-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%2C1-4H3,39.44,0.0,3.1421000957489,,15.8266744613647,1.86685609817505,20.5291271209717,39.439998626709,2.52641367912292,45.2373123168945,2.84829187393188,5.44218969345093,0.0303792580962181,27.3234062194824,3.73289752006531,0.0943594798445702,0.0590870305895805,,63.7644882202148,28.6604595184326,-0.121481396257877,4.99054670333862,2.50396299362183,0.519071877002716,1.29267776012421,0.905640542507172,15.9969310760498,9.87279224395752,2.93384456634521,-0.376771479845047
-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%29,106.78,0.111111111938953,0.984600007534027,0.0,12.2741861343384,0.62724781036377,35.7791595458984,,1.26727521419525,70.0622482299805,1.64169728755951,3.94584107398987,0.0600144006311893,31.5311241149902,2.73677349090576,0.260995030403137,0.343611121177673,1.0,155.599029541016,31.8893566131592,-0.302956193685532,4.54810667037964,1.86054420471191,0.558225810527802,1.09915542602539,0.739004969596863,31.9720726013184,0.969437181949615,2.39722681045532,-0.325787425041199
-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%29,49.66,0.125,0.967999994754791,0.0,8.45307636260986,0.330037713050842,22.3637351989746,49.6599998474121,0.527670443058014,63.9285316467285,0.615215361118317,1.84429216384888,0.0453561320900917,23.6216793060303,1.14014768600464,0.23585619032383,-0.0744911357760429,1.0,116.29354095459,16.9482917785645,0.0461551249027252,4.72566652297974,0.666793763637543,0.574170589447021,0.308752596378326,0.764143824577332,34.9693794250488,0.937023997306824,1.44124948978424,-0.348469316959381
-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%29,35.83,0.0,1.82410001754761,,9.34147834777832,0.670190572738647,15.4477043151855,35.8300018310547,1.16583096981049,43.7382850646973,0.832568526268005,2.27131295204163,0.0320874750614166,30.9199523925781,1.06239056587219,0.111221462488174,0.164931923151016,,53.5447654724121,19.0664920806885,-0.107838593423367,5.32272577285767,0.713097870349884,0.578306555747986,0.335849225521088,0.888778507709503,34.970157623291,3.32734084129333,1.54901909828186,-0.33541065454483
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,37.81,0.0,0.375900000333786,0.0,9.85009288787842,0.481305956840515,17.3208427429199,,0.669819056987762,30.0418586730957,0.824690282344818,2.61090803146362,0.0342863574624062,18.079963684082,1.80428862571716,0.0742797031998634,0.118533045053482,0.0,37.5247535705566,19.9971122741699,-0.0335477255284786,6.18343353271484,1.12569379806519,0.51658421754837,0.595653831958771,0.925720274448395,14.0050954818726,0.141300812363625,4.50090217590332,-0.226934418082237
-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%2C1-3H3,29.54,0.0,1.62609994411469,0.0,11.9580812454224,0.445908010005951,18.5820255279541,29.5400009155273,1.05579257011414,44.1109580993652,1.60421061515808,3.04065036773682,0.0332401692867279,27.6216793060303,2.05148530006409,0.100083597004414,0.0738404244184494,1.0,55.949047088623,21.446569442749,-0.0806569904088974,4.96026372909546,1.33353197574615,0.419232368469238,0.709822356700897,0.899916410446167,34.9688529968262,2.64420127868652,4.18856811523438,-0.364863455295563
-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%29,67.84,0.0,-0.560000002384186,0.0,8.31918334960938,0.316794484853745,19.6013355255127,67.8399963378906,0.435097366571426,43.4254570007324,0.557734251022339,1.58411419391632,0.0435386076569557,16.268913269043,1.07918167114258,0.18815965950489,-0.0213297419250011,0.0,84.710578918457,15.4948320388794,0.0125794867053628,4.73648548126221,0.628866016864777,0.502128779888153,0.280694365501404,0.811840355396271,15.9982624053955,0.31360000371933,1.70018541812897,-0.371994137763977
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,40.13,0.5,0.898899972438812,0.0,5.12324857711792,1.57687592506409,8.40684127807617,37.2999992370605,0.909124553203583,41.7580490112305,0.274969905614853,0.698866784572601,0.0299863759428263,23.9744453430176,0.0,0.329932421445847,-0.135374665260315,1.0,92.4983215332031,10.5676584243774,0.0808032751083374,4.3681492805481,0.0,0.528896868228912,0.0,0.670067548751831,34.9698524475098,0.808021187782288,0.88548618555069,-0.330672234296799
-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%2C1-2H3,54.57,0.0,2.86739993095398,1.0,13.4294443130493,0.666405558586121,19.9359722137451,54.5699996948242,1.1301417350769,56.857982635498,1.66108536720276,3.21914744377136,0.0335953272879124,51.8865509033203,2.32110929489136,0.107878684997559,0.51184868812561,1.0,64.0168304443359,36.5924949645996,-0.223836541175842,3.79929685592651,1.30274033546448,0.427708506584167,0.725354433059692,0.892121315002441,34.9710578918457,8.22198295593262,3.60494017601013,-0.28439337015152
-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%29,192.81,1.42381393909454,-0.912899971008301,0.0,15.1983518600464,1.09137368202209,28.8514595031738,,2.41969585418701,74.4316024780273,3.93861365318298,5.91994714736938,0.0446173064410686,43.7022590637207,4.81633806228638,0.263417065143585,0.681259274482727,3.0,170.336761474609,41.7238388061523,-0.659790098667145,4.8535943031311,2.80532360076904,0.629118323326111,1.55746257305145,0.736582934856415,31.9730739593506,0.833386421203613,3.2646050453186,-0.381221443414688
-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%29,126.66,1.19526600837708,-0.069300003349781,0.0,11.599401473999,0.497386634349823,32.0142936706543,122.209999084473,0.78269076347351,79.8873519897461,0.855425953865051,2.75942301750183,0.0555071607232094,25.592321395874,1.68989014625549,0.341227203607559,-0.0141092110425234,2.0,196.806106567383,23.4911079406738,0.10906533151865,3.91615748405457,1.01620769500732,0.481906175613403,0.507524609565735,0.658772766590118,16.0000019073486,0.004802490118891,2.40529775619507,-0.351432591676712
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,38.69,0.0,-1.25660002231598,0.0,8.95394420623779,0.349240839481354,17.2992134094238,38.689998626709,0.260428100824356,34.1018409729004,0.207299575209618,1.61673283576965,0.0341588892042637,15.3234071731567,0.847333788871765,0.098536342382431,-0.18301248550415,0.0,49.9021301269531,13.6604595184326,0.262769639492035,4.43086671829224,0.577868759632111,0.556861937046051,0.225805878639221,0.901463687419891,15.9987049102783,1.57904350757599,3.00985431671143,-0.415140688419342
-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%29,235.44,3.47503423690796,-1.67079997062683,0.0,29.2009086608887,2.96679353713989,53.7973022460938,,4.62308788299561,137.473236083984,6.98407697677612,9.67719078063965,0.0381777808070183,60.4280853271484,7.09108352661133,0.191275104880333,-0.0931890979409218,2.0,269.530700683594,59.1438407897949,-0.405393540859222,4.65809154510498,4.05721950531006,0.505464255809784,2.88252711296082,0.808724880218506,16.0073261260986,2.79157257080078,7.91839408874512,-0.392889469861984
-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%2C1-9H3,35.53,0.0,3.40000009536743,0.0,23.7349700927734,2.27511954307556,28.1375465393066,,3.52833533287048,47.8978271484375,4.37460660934448,8.08390712738037,0.0297983288764954,36.3234062194824,5.55687665939331,0.0909428820014,0.0370870716869831,1.0,85.874267578125,36.6604614257812,-0.0235387235879898,4.16517019271851,3.8485734462738,0.455421626567841,2.95050573348999,0.909057140350342,15.9983177185059,11.5600004196167,6.05467414855957,-0.361250221729279
-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%2C1-4H3,100.3,0.0,2.46679997444153,1.0,13.5185022354126,1.45091605186462,19.8008556365967,,2.24634003639221,35.1299743652344,3.47556567192078,5.00952100753784,0.0319993905723095,40.8942909240723,3.93330073356628,0.0403062514960766,0.52204954624176,0.0,24.941047668457,35.3296318054199,-0.417665988206863,4.99029684066772,1.57692515850067,0.529290378093719,1.187131524086,0.959693729877472,34.9688529968262,6.08510208129883,4.15855550765991,-0.309645444154739
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,43.37,0.25,0.797599971294403,0.0,5.53414583206177,0.227670907974243,22.0645904541016,,0.488132447004318,57.0153617858887,0.624801576137543,1.5522872209549,0.0637431740760803,13.3234071731567,1.03326463699341,0.504444360733032,0.191299796104431,2.0,174.612548828125,13.3283681869507,-0.194822862744331,4.29921865463257,0.586029410362244,0.589273273944855,0.228284925222397,0.495555639266968,15.9969205856323,0.636165738105774,2.26308250427246,-0.260433107614517
-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%29,53.93,0.0,2.47140002250671,0.0,10.3129959106445,0.611441671848297,21.1727504730225,,0.887323915958405,59.9447021484375,1.20024490356445,2.69405269622803,0.0383927226066589,40.5782127380371,1.92209410667419,0.064194418489933,0.332010716199875,0.0,35.4018211364746,24.1846942901611,-0.30659219622612,6.38116931915283,1.02991676330566,0.607161104679108,0.569130718708038,0.935805559158325,34.9710578918457,6.10781812667847,1.67088782787323,-0.249933585524559
-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%2C1-3H3,50.94,0.0,1.8264000415802,0.0,12.9066362380981,1.86937499046326,28.6993350982666,,1.84209561347961,51.0755996704102,1.96670854091644,3.51350402832031,0.0476345792412758,29.5671863555908,2.16137981414795,0.096494421362877,-0.0145787950605154,0.0,58.1368827819824,24.4747428894043,0.0407898910343647,6.10589981079102,1.42522156238556,0.402335226535797,0.809523463249207,0.903505563735962,34.9688529968262,3.33573698997498,4.44956398010254,-0.386293739080429
-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%29,41.82,0.0,2.53099989891052,0.0,8.95737648010254,0.5357546210289,17.1581153869629,41.8199996948242,0.984261572360992,37.0946884155273,1.09240770339966,2.15657901763916,0.0400012545287609,15.9089260101318,1.25079143047333,0.21075850725174,0.203986078500748,0.0,90.4026412963867,15.3286466598511,-0.0866204723715782,4.76409721374512,0.765044212341309,0.519066333770752,0.35068091750145,0.78924149274826,15.9959211349487,6.40596103668213,3.70415782928467,-0.325478762388229
-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%2C1-2H3,59.32,0.0,3.35470008850098,0.0,17.54345703125,1.041219830513,22.6451168060303,59.3199996948242,1.71170926094055,67.963134765625,2.17175650596619,4.89270734786987,0.0300045236945152,40.3961486816406,3.31338143348694,0.13726632297039,-0.0447267293930054,1.0,103.598106384277,35.7783813476562,0.105105876922607,4.59888172149658,2.07508087158203,0.571133673191071,1.06729102134705,0.862733662128448,34.9688529968262,11.2540121078491,4.98861169815063,-0.310033977031708
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,73.0,1.5,-0.504700005054474,1.0,4.52193832397461,0.323007196187973,27.4982147216797,67.3399963378906,0.189651370048523,66.1641693115234,0.242444276809692,0.817658960819244,0.0754312798380852,22.6865749359131,0.495680689811707,0.485088437795639,0.0410176515579224,1.0,176.837326049805,16.836332321167,-0.136529713869095,2.69861841201782,0.0,0.543015599250793,0.0,0.514911532402039,34.9693794250488,0.254722088575363,0.949475824832916,-0.322435289621353
-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%2C1-3H3,110.96,0.0,2.68889999389648,1.0,14.2630929946899,2.46305584907532,13.9220285415649,110.959999084473,3.61812400817871,31.0089092254639,5.33788919448853,8.20161628723145,0.0208912827074528,43.5826110839844,6.32731533050537,0.022775687277317,0.170600742101669,0.0,15.1778030395508,40.3139381408691,-0.111669637262821,5.32711791992188,4.08583784103394,0.488360852003098,1.85509049892426,0.97722429037094,31.9743137359619,7.23018312454224,3.23914361000061,-0.321443617343903
-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%29,129.74,2.58640933036804,-1.36829996109009,1.0,5.24350690841675,0.387556940317154,30.3069953918457,116.669998168945,0.166378632187843,79.9821472167969,0.137022063136101,0.753125965595245,0.0825153589248657,19.8827476501465,0.4094018638134,0.763651371002197,-0.163007602095604,2.0,280.480865478516,18.8811492919922,0.321017652750015,2.67278838157654,0.181055873632431,0.53581839799881,0.0934911370277405,0.236348643898964,30.9745693206787,1.8722448348999,1.1124552488327,-0.338923841714859
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,40.46,0.200000002980232,1.63779997825623,0.0,7.62647819519043,1.46125411987305,21.8067817687988,40.4599990844727,1.32165634632111,41.449161529541,1.55267477035522,1.78814971446991,0.0547954402863979,13.5489377975464,1.12474882602692,0.272870987653732,-0.00136778992600739,0.0,108.59366607666,12.6641836166382,0.0017636037664488,5.01655626296997,0.644570469856262,0.525622189044952,0.211075142025948,0.72712904214859,15.9982604980469,2.68238878250122,2.35234141349792,-0.386317282915115
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,97.86,0.5,-1.54639995098114,0.0,5.65046167373657,0.281375914812088,17.0530052185059,86.1800003051758,0.43682649731636,41.3977584838867,0.44450169801712,1.25118947029114,0.0488977134227753,13.6289024353027,0.718813240528107,0.119752623140812,-0.0179443098604679,2.0,41.7635459899902,12.6054878234863,-0.0474402830004692,3.67611265182495,0.427555739879608,0.545056045055389,0.120613142848015,0.880247354507446,16.0168724060059,2.391352891922,2.43314909934998,-0.323234558105469
-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,51.75,0.5,2.25780010223389,0.0,10.9784440994263,0.8663010597229,19.3780422210693,51.75,1.26994800567627,58.7025184631348,1.31172931194305,3.33471846580505,0.0363356284797192,41.8766670227051,2.04089665412903,0.0707124844193459,0.0960194766521454,2.0,37.7114562988281,32.5745506286621,-0.0200872048735619,6.08481884002686,1.48363316059113,0.558093428611755,0.844115853309631,0.929287493228912,34.969856262207,5.09766101837158,2.41340565681458,-0.228324994444847
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,,0.0,10.3923044204712,0.0,,0.0,0.0,,0.0,2.0,,115.686866760254,1.15470051765442,,0.0,0.0,,18.0,0.0,1.54799616336823,0.666666686534882,,0.0,,119.902191162109,,,-0.181186482310295
-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%2C1-4H3,18.46,0.0,2.51659989356995,0.0,13.1090250015259,1.58112061023712,16.1974849700928,,3.44332981109619,25.728931427002,4.40237998962402,5.44647932052612,0.0286457818001509,21.5489387512207,3.76619219779968,0.021153636276722,-0.1067750826478,0.0,11.9611234664917,23.3283672332764,0.132175609469414,6.38370943069458,2.85960912704468,0.574255585670471,1.70617842674255,0.978846371173859,15.9959239959717,6.33327579498291,2.54385542869568,-0.369983077049255
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,121.26,0.0,3.15580010414124,0.0,10.4639129638672,1.02779829502106,10.8556280136108,121.26000213623,2.79835605621338,16.8162307739258,2.04103374481201,4.20304012298584,0.0238050222396851,37.2309875488281,1.94427692890167,0.00813776813447475,0.0841490626335144,0.0,3.71100640296936,24.8040046691895,0.00510031124576926,7.18313646316528,1.28772461414337,0.677676200866699,0.840137720108032,0.99186223745346,31.9750728607178,9.95907402038574,1.69494140148163,-0.308454602956772
-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%29,45.06,0.0,1.8555999994278,0.0,10.4045896530151,0.677049815654755,19.9321212768555,45.060001373291,1.09283721446991,40.6389999389648,1.8691246509552,2.31221318244934,0.0421094968914986,18.268913269043,1.83155691623688,0.204629391431808,0.221973538398743,0.0,96.8593444824219,17.8272018432617,-0.104654677212238,4.72218370437622,0.696482062339783,0.521224319934845,0.450664043426514,0.795370578765869,15.9959230422974,3.44325137138367,2.41081404685974,-0.325537025928497
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,111.97,1.30139529705048,-1.03629994392395,0.0,6.42857313156128,0.312949061393738,18.5476741790771,97.4599990844727,0.551549732685089,54.6157989501953,0.561210513114929,1.4763765335083,0.0510041452944279,16.8178520202637,0.858450591564178,0.317725419998169,0.0233176965266466,3.0,115.540962219238,15.1034860610962,-0.0592423751950264,,0.466823786497116,0.490830421447754,0.211075484752655,0.682274580001831,,1.07391774654388,2.26652693748474,
-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%2C9H2,27.05,0.0,2.0929000377655,0.0,12.2526407241821,0.677426218986511,22.760404586792,,1.22619640827179,51.9758338928223,1.72813856601715,3.65130186080933,0.0359779745340347,35.9199523925781,2.66158413887024,0.0352904051542282,0.0162620153278112,0.0,22.3254337310791,25.3985843658447,0.082661084830761,5.20728969573975,1.52466058731079,0.443259358406067,1.00441408157349,0.96470957994461,34.970157623291,4.38023042678833,4.66806030273438,-0.367441564798355
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.00199997425079,0.0,2.41835045814514,0.0,6.73031711578369,0.0,0.0,19.7029590606689,0.0,0.0,0.0303369630128145,10.7127532958984,0.0,0.0,-0.00265132472850382,0.0,0.0,3.95173740386963,0.0,4.77382135391235,0.0,0.634453892707825,0.0,1.0,34.9693794250488,1.00400400161743,0.710888385772705,-0.193793177604675
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,45.82,0.5,-0.0465999990701675,0.0,6.80516195297241,0.257319629192352,12.2998514175415,34.1399993896484,0.584611296653748,29.4156513214111,0.79638934135437,1.96331775188446,0.0312785431742668,14.9089260101318,1.3675183057785,0.0,-0.0162229556590319,2.0,0.0,15.2731170654297,-0.0115078771486878,,0.900191307067871,0.559145390987396,0.399133712053299,1.0,,0.00217155995778739,3.11048913002014,
-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%29,98.64,0.0,0.516099989414215,0.0,8.47770118713379,0.301312297582626,24.2516670227051,,0.419836312532425,53.0134658813477,0.503469109535217,2.16759896278381,0.0449744053184986,23.3421745300293,1.3986439704895,0.143075168132782,0.0412155240774155,0.0,77.1507949829102,21.3062553405762,0.0456386096775532,,0.644287526607513,0.582897126674652,0.269269406795502,0.856924831867218,,0.266359210014343,1.32479310035706,
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,3.61560010910034,0.0,9.80336093902588,0.85042005777359,5.23763799667358,0.0,2.77899146080017,48.2610054016113,3.65978360176086,4.0044116973877,0.013631041161716,58.2765197753906,2.00220584869385,0.0,-0.0946522802114487,0.0,0.0,23.7104244232178,-0.0473261401057243,7.47172689437866,1.00110292434692,0.465667307376862,0.45367643237114,1.0,34.9739570617676,13.0725631713867,2.84248518943787,-0.167001381516457
-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%29,157.68,1.42381393909454,1.66499996185303,0.0,15.658763885498,0.827982544898987,30.2446899414062,154.190002441406,1.39180076122284,105.875762939453,1.88547956943512,3.87954211235046,0.0420092232525349,49.9971656799316,2.63299870491028,0.252197057008743,0.988088190555573,3.0,181.570175170898,47.0432205200195,-0.931849837303162,2.97610688209534,1.57254135608673,0.444798350334167,0.821957111358643,0.747802913188934,31.9720726013184,2.77222490310669,4.44875240325928,-0.33505117893219
-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%2C1-2H3,59.32,0.0,3.92319989204407,0.0,17.4452991485596,1.72739160060883,21.1880264282227,59.3199996948242,2.65281128883362,82.1918106079102,2.64596772193909,5.42592525482178,0.0256838668137789,45.9022827148438,3.28058481216431,0.1235296651721,-0.0640037804841995,1.0,101.906379699707,38.523738861084,0.162132665514946,3.82022762298584,2.18721675872803,0.649363875389099,1.15254080295563,0.87647032737732,34.9688529968262,15.3914985656738,4.43463897705078,-0.31004136800766
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.14079999923706,0.0,5.57718801498413,0.377964466810226,10.0197248458862,0.0,0.436435788869858,30.47483253479,0.344206035137177,1.30749583244324,0.0286854058504105,23.4255065917969,0.681525647640228,0.0,-0.00233003846369684,0.0,0.0,11.9034748077393,-0.00136178592219949,6.00330066680908,0.59917026758194,0.406335711479187,0.125988155603409,1.0,34.9701538085938,4.58302450180054,2.04134893417358,-0.178569987416267
-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%29,49.36,0.5,1.56299996376038,0.0,9.89744091033936,0.720471560955048,8.11983585357666,46.5299987792969,1.36522090435028,57.4140777587891,1.24924266338348,2.64384078979492,0.0191276501864195,40.4616661071777,1.41685914993286,0.220432192087173,-0.194338232278824,1.0,93.5751724243164,22.1835803985596,0.164240017533302,4.02648639678955,1.00280737876892,0.532728791236877,0.445324182510376,0.779567837715149,34.9708557128906,2.44296908378601,2.47383499145508,-0.348562806844711
-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%2C1-2H3,70.54,0.0,1.98339998722076,0.0,15.0645732879639,0.672832727432251,24.9687652587891,,1.03859579563141,62.5548896789551,1.22557258605957,3.6948127746582,0.0325575396418571,37.5306053161621,2.40124607086182,0.117302425205708,-0.152308851480484,1.0,89.9606246948242,32.9411239624023,0.277015149593353,4.40750312805176,1.60073208808899,0.588906288146973,0.746604859828949,0.882697582244873,34.9688529968262,3.9338755607605,5.11922979354858,-0.332375556230545
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,27.64,0.0,-2.24029994010925,0.0,4.69023466110229,0.16666667163372,12.0631713867188,26.0200004577637,0.235702261328697,18.5866222381592,0.25,1.64982986450195,0.0401227250695229,7.35998821258545,1.13416683673859,0.0627925470471382,-0.00447217142209411,0.0,18.8790092468262,7.16618537902832,-0.000343292398611084,5.47937107086182,0.779039084911346,0.493608266115189,0.117851130664349,0.937207460403442,14.003077507019,5.01894426345825,1.62480771541595,-0.327500313520432
-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%29,112.86,1.5,-0.723200023174286,0.0,7.84846973419189,0.565622448921204,19.0714721679688,110.029998779297,0.610434114933014,51.5459289550781,0.623062372207642,1.67259275913239,0.0456396192312241,23.9456043243408,1.00856387615204,0.136847257614136,0.0752434656023979,2.0,57.184497833252,25.1114349365234,0.0536388121545315,5.70984888076782,0.623534619808197,0.498581886291504,0.313660830259323,0.863152742385864,31.9728298187256,0.52301824092865,2.28665065765381,-0.302514046430588
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.6,0.142857149243355,1.03460001945496,0.0,7.9423942565918,0.25,18.4404277801514,52.5999984741211,0.50809121131897,47.7446441650391,0.528737425804138,1.72709548473358,0.0428437404334545,17.0978755950928,0.978095650672913,0.255044847726822,0.200271517038345,2.0,109.774169921875,15.9925518035889,-0.0743746683001518,4.41722249984741,0.57672393321991,0.548164963722229,0.270205736160278,0.744955122470856,15.9992876052856,1.07039713859558,1.57788169384003,-0.346040546894073
-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%29,130.16,2.19557762145996,0.591000020503998,0.0,14.9818801879883,1.25786304473877,20.7228946685791,118.480003356934,1.48486232757568,89.7928695678711,1.75102126598358,3.72386336326599,0.0308338422328234,51.7134284973145,2.46102857589722,0.210409641265869,0.121464982628822,4.0,141.412704467773,44.0287208557129,-0.0368135124444962,,1.58153247833252,0.550386905670166,0.81821471452713,0.789590358734131,,0.349281013011932,1.89612805843353,
-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%2C1-3H3,27.69,0.0,3.30640006065369,0.0,16.8516178131104,1.36241543292999,24.6605262756348,27.6900005340576,1.82908844947815,41.4936866760254,2.1013240814209,4.55578422546387,0.0356522798538208,30.3234062194824,2.99976396560669,0.0397314988076687,-0.0238341130316257,0.0,27.482105255127,31.9925518035889,0.0377779640257359,4.95053386688232,1.84432637691498,0.377066344022751,1.02273321151733,0.96026849746704,15.9969339370728,10.9322805404663,4.95485830307007,-0.375221908092499
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,71.84,0.5,0.692099988460541,0.0,7.26354789733887,0.511299014091492,10.2392530441284,60.1599998474121,0.94173264503479,44.1066131591797,1.09986865520477,1.90005350112915,0.0278104022145271,29.6944217681885,1.15187275409698,0.0512764751911163,-0.0212455000728369,2.0,18.8790092468262,17.3427772521973,-0.033577099442482,,0.591205477714539,0.522872805595398,0.284130305051804,0.948723495006561,,0.479002416133881,2.08637404441833,
-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%29,157.68,1.31037068367004,0.284000009298325,0.0,15.699312210083,0.840790271759033,40.9248580932617,,1.22102105617523,95.1130599975586,1.68742859363556,3.97224426269531,0.0522786639630795,40.9889869689941,2.69823408126831,0.256892114877701,0.59689736366272,3.0,201.100662231445,41.7160797119141,-0.703916966915131,4.7809944152832,1.69896376132965,0.58719927072525,0.9185471534729,0.743107855319977,31.9720726013184,0.080655999481678,3.74510788917542,-0.361758947372437
-InChI%3D1S%2FCClN%2Fc2-1-3,23.79,0.0,0.620500028133392,0.0,2.08110690116882,0.0,19.1433963775635,23.7900009155273,0.0,36.4181175231934,0.0,0.0,0.0873746573925018,11.0727415084839,0.0,0.613958120346069,0.00706765288487077,0.0,134.515472412109,4.11792278289795,0.0,3.54049777984619,0.0,0.666666686534882,0.0,0.386041909456253,34.9693794250488,0.38502025604248,4.57332227643548e-10,-0.235854759812355
-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%2C11H2,30.71,0.0,1.63359999656677,0.0,12.1555290222168,0.98254805803299,,,2.27472257614136,,3.15866279602051,5.94784021377563,,29.5519638061523,4.53839540481567,,0.0073405560106039,0.0,,29.3695545196533,0.00651648081839085,4.02684164047241,3.46967554092407,,2.2895667552948,,27.9769287109375,2.66864895820618,,-0.239387154579163
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,1.91530001163483,0.0,4.67120838165283,0.096225045621395,12.3647565841675,0.0,0.179152488708496,22.8834400177002,0.174792468547821,1.03527474403381,0.0345318131148815,8.0,0.589121699333191,0.0,0.0,0.0,0.0,8.0,0.0,5.47908926010132,0.335167527198792,0.523337244987488,0.0823979601264,1.0,12.1500825881958,3.66837406158447,1.83062970638275,-0.207942187786102
-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%2C1-3H3,46.61,0.200000002980232,1.1467000246048,0.0,13.5734367370605,0.462558060884476,20.2700595855713,46.6100006103516,1.15230226516724,48.4980850219727,1.76410114765167,3.47140550613403,0.0328328795731068,31.3961486816406,2.40588784217834,0.0957130715250969,-0.0641415268182755,2.0,59.0904541015625,24.7786617279053,0.222382694482803,4.66649532318115,1.60089433193207,0.383494913578033,0.910751640796661,0.904286921024323,34.9688529968262,1.3149209022522,3.65704727172852,-0.314977467060089
-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%29,95.8,0.0,0.914699971675873,0.0,11.2510347366333,0.453836262226105,27.8294696807861,,0.842056930065155,54.4629135131836,1.13996815681458,3.67008090019226,0.0458264537155628,26.7566547393799,2.44198513031006,0.164593562483788,0.360099762678146,0.0,99.9542999267578,24.3329582214355,-0.304866284132004,4.54413080215454,1.7319929599762,0.5727499127388,1.05641639232635,0.835406422615051,31.9720726013184,0.836676061153412,3.42483830451965,-0.325772821903229
-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%29,45.06,0.0,1.66999995708466,0.0,9.74972629547119,0.53787088394165,17.2780456542969,45.060001373291,1.11230373382568,48.5170669555664,0.889656066894531,2.42682385444641,0.0362496674060822,32.6944198608398,1.11445260047913,0.13116155564785,-0.0297609008848667,0.0,62.5168609619141,20.7858657836914,0.108924016356468,4.67842674255371,0.699345469474792,0.570197641849518,0.341015696525574,0.868838429450989,34.970157623291,2.78889989852905,1.7509822845459,-0.333910256624222
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,20.23,0.0,0.656300008296967,0.0,7.87793493270874,0.863500475883484,10.4194469451904,20.2299995422363,1.52066850662231,21.8306713104248,1.88056206703186,2.98719000816345,0.0279113966971636,11.7744693756104,2.15188241004944,0.0926028341054916,-0.0120851658284664,0.0,34.5690460205078,11.3320922851562,-0.00141777843236923,5.44846248626709,1.3444105386734,0.522745966911316,0.915320217609406,0.907397150993347,15.9979438781738,0.430729687213898,1.77443695068359,-0.417630910873413
-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%2C1-2H3,82.48,0.0,3.70840001106262,1.0,13.6315879821777,1.41261446475983,17.294979095459,82.4800033569336,2.22813415527344,45.2087364196777,3.04332137107849,4.97243309020996,0.0293694008141756,55.5998229980469,3.59452939033508,0.0330319441854954,0.329808801412582,0.0,19.4517688751221,38.3745613098145,-0.25175353884697,5.01833963394165,1.83714950084686,0.479280769824982,1.00972270965576,0.966968059539795,34.971061706543,13.7522306442261,4.21837139129639,-0.309416651725769
-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%29,41.82,0.0,2.43659996986389,0.0,12.6327209472656,0.706757128238678,19.0531768798828,41.8199996948242,0.927522778511047,53.1341552734375,1.21761894226074,2.89777374267578,0.0325445979833603,29.4150581359863,2.00633978843689,0.116269662976265,0.0860730707645416,0.0,68.0698699951172,27.0740013122559,0.00443347822874784,3.78590226173401,1.20643925666809,0.548815250396729,0.56406170129776,0.883730351924896,19.0012588500977,5.93701934814453,3.59370565414429,-0.344735622406006
-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%29,61.69,0.25,1.50849997997284,0.0,11.2339496612549,0.539568066596985,30.8423404693604,61.689998626709,0.82417219877243,78.44970703125,0.906366407871246,2.74128437042236,0.052572887390852,33.9857559204102,1.67415964603424,0.312079906463623,0.21894645690918,1.0,183.084381103516,26.4442329406738,-0.349236398935318,4.51713180541992,1.02911341190338,0.538547813892365,0.438368439674377,0.687920093536377,34.9688529968262,2.27557229995728,1.80496454238892,-0.344065010547638
-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%29,91.26,0.0,1.9815000295639,0.0,11.5337657928467,1.55484712123871,20.4682598114014,,1.01815342903137,34.8889541625977,1.47036910057068,2.72152900695801,0.0363853871822357,23.9276924133301,1.92604613304138,0.054450336843729,0.381152480840683,0.0,30.6305274963379,21.0014228820801,-0.371913105249405,5.30563831329346,1.23251724243164,0.479074984788895,0.858242869377136,0.945549666881561,31.9720726013184,3.92634224891663,6.25485420227051,-0.284390568733215
-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%2C1-5H3,55.84,0.200000002980232,0.866400003433228,0.0,12.5967149734497,0.65088826417923,21.6118965148926,55.8400001525879,1.35819792747498,45.7310028076172,2.019127368927,3.14649605751038,0.0368352942168713,23.4578647613525,2.18896913528442,0.12465101480484,-0.046521820127964,2.0,73.134880065918,22.4911079406738,0.33311465382576,4.61805820465088,1.27129185199738,0.39661893248558,0.611510455608368,0.87534898519516,15.9979314804077,0.750648975372314,4.06993579864502,-0.374831587076187
-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%29,57.42,0.0,0.404100000858307,0.0,9.58385372161865,0.44160071015358,27.2123317718506,57.4199981689453,0.40736648440361,50.2631759643555,0.394677221775055,1.65579080581665,0.046961922198534,18.6289024353027,0.96049278974533,0.18296779692173,0.294630765914917,0.0,106.02165222168,18.1595726013184,-0.179339334368706,4.67467164993286,0.639119148254395,0.53059858083725,0.280723690986633,0.817032217979431,15.9959230422974,0.163296803832054,2.81422257423401,-0.325512439012527
-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%29,57.37,0.0,2.24810004234314,1.0,12.2618455886841,1.76937770843506,16.878101348877,57.3699989318848,2.02742528915405,39.7898826599121,2.00426173210144,3.19294619560242,0.0316690653562546,34.0465621948242,1.76651644706726,0.107681848108768,0.407260537147522,1.0,57.389289855957,30.0952663421631,-0.195565566420555,3.64516091346741,1.22604632377625,0.602408051490784,0.592036783695221,0.89231812953949,34.9688529968262,5.05395364761353,2.37608957290649,-0.296695500612259
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,54.5,0.0,1.76900005340576,0.0,14.2600069046021,0.928746819496155,31.407543182373,,1.75826609134674,62.8686866760254,2.29368257522583,4.73718118667603,0.0439005345106125,33.1527061462402,3.21455359458923,0.0794949010014534,-0.0021117920987308,0.0,56.8726463317871,29.308837890625,-0.0507647804915905,5.31536197662354,2.22136640548706,0.404557704925537,1.28171324729919,0.920505106449127,34.9688529968262,3.12936091423035,5.96955442428589,-0.289559066295624
-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%29,71.48,0.5,2.0378999710083,0.0,12.9284105300903,0.733419120311737,21.3026905059814,,1.11066746711731,81.1868667602539,1.081822514534,3.10441184043884,0.0320223644375801,39.6767501831055,1.81282818317413,0.198014363646507,-0.0518971160054207,1.0,131.727890014648,31.0220146179199,0.075936384499073,3.57295894622803,1.19936168193817,0.600665152072906,0.543087422847748,0.801985621452332,34.9688529968262,4.15303659439087,1.97265768051147,-0.334130376577377
-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%29,32.59,0.0,1.6985000371933,,8.60137176513672,0.472573101520538,18.1137619018555,32.5900001525879,0.960093557834625,49.9168510437012,0.797893106937408,2.21659779548645,0.0357211232185364,29.559965133667,1.07499957084656,0.0991284176707268,-0.00109663745388389,,50.2668571472168,17.5679378509521,-0.022501839324832,5.09210109710693,0.706988573074341,0.571729421615601,0.341370403766632,0.900871574878693,34.9701538085938,2.88490223884583,1.58487200737,-0.348026484251022
-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%2C1-3H3,69.48,0.0,2.73810005187988,0.0,15.9872226715088,0.684409618377686,26.3839511871338,69.4800033569336,1.31620895862579,68.9300155639648,1.49905526638031,3.86300849914551,0.0336256697773933,37.3239860534668,2.43346571922302,0.0729551911354065,-0.061580378562212,1.0,57.2433624267578,34.8451194763184,0.0359046123921871,3.60817074775696,1.55989801883698,0.578812777996063,0.764832019805908,0.927044808864594,19.0012626647949,7.49719142913818,4.59159708023071,-0.31399068236351
-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%29,61.27,0.0,-1.24339997768402,0.0,9.95490550994873,0.433186739683151,17.9724578857422,,0.963741898536682,37.1307830810547,1.29813599586487,2.90400981903076,0.0349219031631947,16.8544330596924,1.98200595378876,0.120428465306759,0.186295419931412,0.0,61.9781646728516,16.3292026519775,-0.198853492736816,5.20491313934326,1.24642074108124,0.452314615249634,0.787663698196411,0.879571557044983,15.9979457855225,1.54604351520538,3.36045026779175,-0.400744020938873
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,171.32,0.0,4.13350009918213,2.0,16.7507877349854,4.38178062438965,16.9363098144531,171.320007324219,6.58407163619995,31.9255027770996,11.3550128936768,13.5658483505249,0.025689547881484,57.9097175598145,13.7110996246338,0.059661291539669,0.397346585988998,0.0,39.3328132629395,55.9487342834473,-0.366467952728271,5.30952310562134,11.2262506484985,0.702743232250214,12.0262660980225,0.940338730812073,31.9750823974609,17.085823059082,4.58633232116699,-0.322603464126587
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,45.61,0.0,2.40720009803772,0.0,12.8436946868896,1.22461128234863,13.6747341156006,45.6100006103516,2.4761700630188,40.607048034668,3.21433639526367,3.87249732017517,0.0248440876603127,46.4004707336426,2.69311714172363,0.0294663812965155,0.101045526564121,1.0,16.2189464569092,25.0254306793213,-0.0436875633895397,6.35272932052612,1.10713028907776,0.415729433298111,0.616293370723724,0.97053360939026,34.9710578918457,5.79461193084717,2.59909772872925,-0.267477780580521
-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,51.56,0.0,2.19980001449585,0.0,11.675443649292,0.571664392948151,16.0110473632812,,1.19823515415192,47.4085884094238,1.44020092487335,3.36758232116699,0.0291507486253977,36.8654594421387,2.1705105304718,0.0150587083771825,-0.0761639997363091,0.0,8.27099514007568,27.2881927490234,-0.050009161233902,6.6029167175293,1.30794787406921,0.615027010440826,0.587034225463867,0.98494130373001,34.970157623291,4.83911991119385,2.0282895565033,-0.176254794001579
-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%29,163.42,3.1143274307251,-0.91210001707077,0.0,13.5449914932251,1.35506510734558,14.7320489883423,140.059997558594,2.14605331420898,52.8966445922852,2.999183177948,3.63772749900818,0.02656614407897,35.2145195007324,2.70903849601746,0.169034659862518,-0.0313447676599026,6.0,93.7368621826172,34.9408378601074,0.0448005571961403,,1.62452936172485,0.442411810159683,0.939735293388367,0.830965340137482,,0.83192640542984,2.3860194683075,
-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%2C1-2H3,35.53,0.0,3.57089996337891,,16.1278419494629,1.76344215869904,18.8705101013184,35.5299987792969,2.27008318901062,51.9912376403809,2.46572494506836,4.81392240524292,0.0294211935251951,43.7489128112793,3.14340925216675,0.0904088169336319,0.089429996907711,1.0,57.9874687194824,33.5639343261719,-0.0248885825276375,5.06014823913574,2.2006471157074,0.489289253950119,1.0022120475769,0.909591197967529,34.969856262207,12.7513265609741,5.1630711555481,-0.31130176782608
-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%2C1-3H3,50.94,0.0,1.90050005912781,0.0,13.8732557296753,2.06355404853821,19.6853713989258,,3.23851037025452,47.1988258361816,3.0693359375,4.57131814956665,0.0362564995884895,30.5671863555908,2.66143131256104,0.107345424592495,-0.0216099880635738,0.0,58.2829170227051,25.4747428894043,0.0330466330051422,6.07253122329712,1.82313895225525,0.418078392744064,1.1090407371521,0.892654597759247,34.9688529968262,3.61190032958984,3.46649694442749,-0.387405514717102
-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%2C6H2,49.17,0.0,0.875199973583221,0.0,11.7990818023682,0.781547605991364,26.5275802612305,,1.46335124969482,56.2800331115723,2.32610321044922,3.77241659164429,0.0459229797124863,37.0544090270996,2.91507625579834,0.0826555863022804,-0.036921925842762,0.0,47.7463111877441,27.4227561950684,0.112313844263554,6.35423755645752,1.63957619667053,0.530325412750244,1.09604012966156,0.917344391345978,34.970157623291,0.765975058078766,3.90108871459961,-0.342840045690536
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,115.41,0.5,1.6003999710083,1.0,11.2868919372559,1.22706735134125,16.8635940551758,103.730003356934,2.21410799026489,38.7088165283203,2.25105738639832,4.47626686096191,0.0328049883246422,33.0105018615723,2.09586048126221,0.0666119530797005,0.348315328359604,2.0,34.2422561645508,32.4600944519043,-0.233015611767769,,1.16360104084015,0.574996471405029,0.720294833183289,0.93338805437088,,2.56128025054932,3.040118932724,
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,45.61,0.0,-0.310799986124039,0.0,10.1073045730591,0.332189947366714,11.8740177154541,45.6100006103516,0.930532336235046,19.9918880462646,1.62101149559021,3.62861251831055,0.0248693432658911,21.2622108459473,2.82641243934631,0.0397684201598167,0.13592617213726,1.0,18.9876708984375,18.1702175140381,-0.0589711889624596,6.02743482589722,1.89902973175049,0.480744242668152,0.932142496109009,0.960231602191925,31.9720726013184,0.0965966433286667,2.43549990653992,-0.26749187707901
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.82099997997284,0.0,4.80909824371338,1.4578629732132,2.46026206016541,0.0,0.0,25.7896118164062,0.0,0.0,0.010586915537715,62.6835975646973,0.0,0.00162394519429654,0.031750425696373,0.0,0.377383828163147,12.5561504364014,0.0,6.52099990844727,0.0,0.343082278966904,0.0,0.998376071453094,78.9185180664062,3.31604099273682,0.810159802436829,-0.125714510679245
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,12.89,0.0,2.59060001373291,0.0,8.2148380279541,1.90415191650391,18.8154811859131,,1.43480038642883,55.3989868164062,1.4123170375824,1.79692077636719,0.0394094809889793,42.2110023498535,1.04569065570831,0.114105209708214,-0.0379353202879429,0.0,54.4778671264648,19.1393203735352,0.115531235933304,6.24336957931519,0.757674813270569,0.596811354160309,0.24280709028244,0.885894775390625,34.9720077514648,6.71120834350586,1.85236847400665,-0.227811336517334
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,159.7,0.16666667163372,2.10220003128052,0.0,15.0960817337036,1.16998076438904,14.7785863876343,159.699996948242,1.66264796257019,46.1001358032227,1.13448333740234,3.97332954406738,0.0248022954910994,43.9210891723633,1.43757474422455,0.139944016933441,0.20611684024334,2.0,83.3864288330078,34.3384819030762,-0.0712106227874756,5.13904190063477,0.721085786819458,0.388138920068741,0.427973181009293,0.860055983066559,31.9743118286133,4.41924476623535,3.06819462776184,-0.243695974349976
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,46.53,0.25,0.655900001525879,0.0,6.07311105728149,0.17838516831398,17.0461139678955,46.5299987792969,0.367900490760803,43.5762176513672,0.404318660497665,1.30935895442963,0.0463941171765327,13.3234071731567,0.756208419799805,0.271024525165558,0.106573946774006,1.0,99.5797653198242,12.3283681869507,-0.161003842949867,4.4155216217041,0.424472123384476,0.551077365875244,0.131597489118576,0.728975474834442,15.9987030029297,0.430204808712006,1.89001595973969,-0.38532742857933
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.6172000169754,0.0,3.97903060913086,0.841697573661804,2.52378058433533,0.0,0.0,27.1807460784912,0.0,0.0,0.0110182128846645,27.1382598876953,0.0,0.00164756597951055,0.0365601144731045,0.0,0.377383828163147,8.85521221160889,0.0,5.93843698501587,0.0,0.39999982714653,0.0,0.998352408409119,34.9710578918457,2.6153359413147,0.809789657592773,-0.14991594851017
-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%29,106.35,0.5,-1.01160001754761,0.0,11.0421352386475,0.870458662509918,20.8242778778076,106.349998474121,1.23224484920502,51.9439811706543,1.48014712333679,3.15368890762329,0.0397912226617336,28.1166439056396,2.12812280654907,0.251139879226685,0.152023047208786,2.0,131.431167602539,29.893159866333,-0.183246836066246,5.72628784179688,1.27753162384033,0.551823496818542,0.815415441989899,0.748860120773315,31.9720726013184,1.02333450317383,3.23190212249756,-0.302525997161865
-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%2C1-4H3,97.63,0.16666667163372,3.53119993209839,0.0,15.4648294448853,1.16746771335602,22.720027923584,,1.84358870983124,76.0867919921875,2.78801798820496,4.34520292282104,0.035337045788765,46.6746520996094,3.13783168792725,0.24855200946331,-0.0663617625832558,2.0,159.807022094727,35.5846214294434,0.26993465423584,4.07895708084106,2.4225537776947,0.412149786949158,1.64914071559906,0.751447975635529,31.9730739593506,12.4693737030029,5.41102743148804,-0.282065600156784
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,4.16340017318726,0.0,10.2674617767334,1.30930733680725,4.20565462112427,0.0,4.48108768463135,54.6971244812012,6.42127370834351,5.8567099571228,0.0111308004707098,58.2765197753906,3.38137316703796,0.0,-0.149364098906517,0.0,0.0,23.7104244232178,-0.0746820494532585,7.54407739639282,1.95223665237427,0.432917088270187,0.998824298381805,1.0,34.9739570617676,17.3339004516602,2.15804243087769,-0.204267740249634
-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%29,78.2,0.25,0.835500001907349,0.0,14.6855134963989,0.988576531410217,30.5919799804688,,2.31317949295044,64.2416610717773,3.3968391418457,6.12692928314209,0.0442891158163548,39.1094207763672,4.58054256439209,0.184304431080818,0.294597148895264,1.0,127.30525970459,31.7864189147949,-0.258606433868408,6.09434652328491,3.05255317687988,0.538891315460205,1.60999727249146,0.815695583820343,34.9688529968262,0.698060274124146,3.21020030975342,-0.335365861654282
-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%29,110.56,0.25,-0.285199999809265,0.0,7.7986364364624,0.150623053312302,24.3142566680908,110.559997558594,0.224165916442871,66.6535491943359,0.223265647888184,1.00571620464325,0.0539900213479996,17.7633590698242,0.526973247528076,0.434558928012848,0.0140708051621914,0.0,195.702407836914,15.5468530654907,-0.213020637631416,4.28995609283447,0.200148522853851,0.543918490409851,0.0807488411664963,0.565441071987152,15.9987077713013,0.0813390389084816,1.62334871292114,-0.34249871969223
-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%2C1-2H3,40.46,0.100000001490116,2.20359992980957,0.0,10.0132293701172,1.06573784351349,21.918981552124,40.4599990844727,1.93594992160797,51.475757598877,2.15356278419495,3.17798519134521,0.0477632693946362,18.5489387512207,1.92286026477814,0.252290725708008,-0.0228597111999989,0.0,115.778419494629,18.6641845703125,0.000379105564206839,4.84992504119873,1.19927704334259,0.45994159579277,0.683928191661835,0.747709274291992,15.995922088623,4.85585308074951,2.86595034599304,-0.361399173736572
-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%29,69.19,0.0,0.470499992370605,0.0,10.2603712081909,0.791864573955536,16.8145999908447,,0.606863439083099,35.1177597045898,0.84347414970398,1.75650143623352,0.033288549631834,24.5126934051514,1.32265496253967,0.0659465566277504,0.350153028964996,0.0,33.3106994628906,18.6135902404785,-0.387172669172287,5.87282800674438,0.715730845928192,0.602670550346375,0.528456151485443,0.934053421020508,34.9693794250488,0.221370249986649,3.73598265647888,-0.26040056347847
-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%2C1-2H3,59.32,0.0,3.65490007400513,0.0,18.6054344177246,2.54304909706116,25.8177452087402,59.3199996948242,2.83225297927856,73.9939804077148,3.18116474151611,5.32317113876343,0.034049853682518,117.199577331543,3.59800577163696,0.150590345263481,-0.00556599581614137,1.0,114.182662963867,43.1319961547852,0.081038810312748,4.58015823364258,2.79886937141418,0.455032110214233,1.34226477146149,0.849409639835358,78.9193344116211,13.3582935333252,3.12068796157837,-0.310028165578842
-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%2C1-2H3,120.9,1.44224953651428,-0.181999996304512,0.0,13.0916547775269,0.641170024871826,14.8745422363281,97.5400009155273,1.29876804351807,56.7401695251465,1.8911052942276,3.28121733665466,0.0261680893599987,33.0439605712891,2.40479063987732,0.0436071939766407,0.0322883389890194,4.0,24.7873287200928,28.9563312530518,-0.0117731476202607,,1.59360158443451,0.474894642829895,0.937587320804596,0.95639282464981,,0.0331239998340607,2.87318682670593,
-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%2C1-2H3,123.04,0.25,1.82260000705719,1.0,12.8878450393677,2.5055718421936,26.035982131958,,4.90544033050537,52.4141540527344,4.91610479354858,8.28730201721191,0.0452310405671597,40.3637847900391,4.34345674514771,0.192754566669464,0.44041919708252,2.0,110.953765869141,40.1371078491211,-0.508147478103638,5.35911321640015,2.91153860092163,0.570693671703339,2.15002489089966,0.807245433330536,31.9730739593506,3.32187080383301,2.79770517349243,-0.349231123924255
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,46.25,0.0,-0.356400012969971,0.0,4.33396482467651,0.17076064646244,18.9380931854248,46.25,0.197177410125732,39.8510780334473,0.155508920550346,0.893088161945343,0.0608744546771049,9.13445663452148,0.474321842193604,0.248376235365868,-0.00484593026340008,0.0,77.2700500488281,8.49827766418457,-0.00194008101243526,4.66230869293213,0.308288514614105,0.502843379974365,0.0569202154874802,0.751623749732971,15.9949169158936,0.127020955085754,1.76639986038208,-0.360429763793945
-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%2C1H3,76.54,0.200000002980232,1.41250002384186,0.0,10.6768608093262,0.646127700805664,12.1970672607422,,1.37785613536835,47.5538673400879,2.3014349937439,3.47922301292419,0.0258842259645462,33.5239028930664,2.80981612205505,0.20117324590683,0.0792026743292809,2.0,94.7961044311523,25.1182308197021,0.179964393377304,4.63373327255249,1.77165150642395,0.536909341812134,1.07084047794342,0.79882675409317,34.9693794250488,1.99515628814697,2.04443788528442,-0.31495663523674
-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%2C1-3H3,59.08,0.200000002980232,0.900200009346008,0.0,11.8807916641235,0.567105054855347,24.3621025085449,,1.17084240913391,59.0315246582031,1.79791593551636,3.13614439964294,0.0444768108427525,23.8178520202637,2.27128291130066,0.226730182766914,-0.00527224410325289,2.0,124.191101074219,24.0172805786133,0.303887844085693,4.5610728263855,1.29280471801758,0.438345789909363,0.69880086183548,0.773269832134247,16.0062847137451,0.810360014438629,3.45457363128662,-0.374778240919113
-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%29,52.82,0.142857149243355,0.582300007343292,0.0,12.2996616363525,1.19112622737885,19.1477069854736,52.8199996948242,2.42541885375977,55.2409820556641,2.76627659797668,4.62678146362305,0.0373090580105782,36.3344345092773,2.782062292099,0.196199163794518,-0.0435420349240303,0.0,100.693077087402,24.9000301361084,-0.00631338218227029,5.49451732635498,1.86355423927307,0.444526433944702,0.898856818675995,0.803800821304321,34.970157623291,0.339073300361633,2.4239547252655,-0.358425915241241
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.363210737705231,17.3166313171387,20.2299995422363,0.69114488363266,32.4069976806641,0.549603521823883,1.49049186706543,0.0497078336775303,9.77446937561035,0.725598752498627,0.210509940981865,-0.0144942896440625,0.0,73.3349838256836,9.33209228515625,0.00738464342430234,4.82996511459351,0.430706411600113,0.527140736579895,0.136375516653061,0.789490044116974,15.9949169158936,3.00363564491272,2.53621101379395,-0.36041197180748
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,64.93,0.0,-0.636900007724762,0.0,8.64336585998535,0.488216191530228,25.563268661499,,0.835825800895691,45.8104515075684,1.06333565711975,2.660893201828,0.055260743945837,17.079963684082,1.85645461082458,0.125999048352242,-0.0116993337869644,0.0,58.2863616943359,18.6647415161133,-0.0403198376297951,5.7827615737915,1.37801265716553,0.569812119007111,0.744451701641083,0.87400096654892,14.0050935745239,0.405641615390778,2.49091911315918,-0.303382873535156
-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%29,41.57,0.0,0.832099974155426,0.0,9.53707218170166,0.547590792179108,15.5975799560547,41.5699996948242,0.777153849601746,39.2288665771484,0.640596330165863,2.18402051925659,0.0349859595298767,59.5270042419434,1.08266484737396,0.123694010078907,-0.0171118266880512,1.0,55.1457595825195,21.5350666046143,0.130103036761284,4.64215755462646,0.794103801250458,0.582107722759247,0.357253581285477,0.876305997371674,78.9183349609375,0.692390382289886,2.17729330062866,-0.293244421482086
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,44.76,0.0,-0.0710000023245811,0.0,7.57215070724487,0.414266437292099,15.1234331130981,44.7599983215332,0.464261829853058,33.881534576416,0.732688903808594,1.58915197849274,0.0346099175512791,15.0978765487671,1.2160941362381,0.166637867689133,0.249255999922752,1.0,72.8154525756836,14.3246440887451,-0.252439826726913,3.8557140827179,0.584344267845154,0.459586918354034,0.368961304426193,0.833362102508545,15.9989643096924,0.00504099996760488,2.84094285964966,-0.349194437265396
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,-2.08010005950928,0.0,6.24264049530029,1.70710682868958,10.2959442138672,,1.70710682868958,10.7817211151123,2.06066012382507,2.91421365737915,0.0325803011655807,8.35998821258545,2.06066012382507,0.0,0.0183147843927145,0.0,0.0,8.66474056243896,0.00603675283491611,6.49412488937378,1.45710682868958,0.551114976406097,0.5,1.0,14.003077507019,4.32681608200073,1.53587162494659,-0.348017334938049
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,2.39919996261597,0.0,5.69027423858643,0.857142865657806,3.2012095451355,0.0,1.94381725788116,36.0416374206543,0.0,1.71428573131561,0.0117784207686782,36.8510131835938,0.0,0.0,-0.104592353105545,0.0,0.0,12.8069496154785,0.0697282329201698,6.56798601150513,0.0,0.687977492809296,0.0,1.0,34.9720077514648,5.75616073608398,0.864672780036926,-0.173516392707825
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,79.48,0.0,0.972699999809265,0.0,6.97463417053223,0.314686119556427,16.0325489044189,79.4800033569336,0.444746911525726,39.695255279541,0.195091232657433,1.40790450572968,0.0400472767651081,18.3966674804688,0.294998288154602,0.218523532152176,0.0902719870209694,0.0,87.4838333129883,14.0557765960693,0.0347242802381516,4.5205397605896,0.167138949036598,0.654987454414368,0.0954124182462692,0.781476438045502,31.972677230835,0.946145296096802,3.55951142311096,-0.32415696978569
-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%2C1-3H3,60.17,0.0,1.53229999542236,0.0,12.814884185791,1.84972977638245,21.390230178833,60.1699981689453,1.87243902683258,49.1287689208984,1.86849462985992,3.476322889328,0.038467638194561,30.3416557312012,2.07447123527527,0.096946343779564,-0.0349109284579754,0.0,53.9077682495117,25.1389274597168,0.091221734881401,6.04577732086182,1.34212267398834,0.365890473127365,0.743900299072266,0.903053641319275,34.9688529968262,2.34794330596924,4.64932584762573,-0.387899845838547
-InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,59.32,0.0,3.4368999004364,0.0,16.9452991485596,1.80074167251587,22.3649425506592,59.3199996948242,2.40368151664734,73.9968719482422,2.63956999778748,5.04648208618164,0.031074084341526,46.1089019775391,3.29991459846497,0.163182199001312,-0.000114276852400508,1.0,117.447074890137,35.7301216125488,0.0854881331324577,4.57111835479736,2.28256034851074,0.459677994251251,1.07736527919769,0.836817800998688,34.969856262207,11.8122816085815,3.10539507865906,-0.310028731822968
-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%2C1-2H3,133.44,0.0,0.854099988937378,,12.9795970916748,2.45992827415466,22.1958160400391,130.029998779297,4.74324178695679,45.5844612121582,4.57761096954346,8.13727188110352,0.040884967893362,40.3092918395996,4.12775993347168,0.12539379298687,0.293909937143326,1.0,68.0743560791016,40.5249900817871,-0.354140281677246,5.3509521484375,2.71691417694092,0.577623128890991,1.82020795345306,0.874606192111969,31.9730739593506,0.72948682308197,2.56669569015503,-0.347426176071167
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,45.61,0.0,1.99590003490448,0.0,10.8562278747559,1.04010343551636,12.0551481246948,45.6100006103516,0.913992822170258,21.4350337982178,1.32603025436401,2.49090623855591,0.0245550069957972,21.2622108459473,1.89851129055023,0.0476546138525009,0.144861578941345,1.0,23.3957767486572,17.1702175140381,-0.0708579793572426,6.00627517700195,1.3264023065567,0.408233851194382,0.772484064102173,0.952345371246338,31.9720726013184,3.98361682891846,4.40157508850098,-0.267503768205643
-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%2C1-3H3,76.85,0.0,2.82789993286133,0.0,15.1015119552612,1.09606504440308,45.8976020812988,,1.70890617370605,104.968231201172,2.67664432525635,4.59855556488037,0.0596137903630733,41.9068870544434,3.59945678710938,0.262277036905289,-0.0241425950080156,1.0,201.931243896484,34.9095115661621,0.236136689782143,3.98278117179871,2.37747883796692,0.478309094905853,1.67750775814056,0.737722933292389,31.9725723266602,7.99701833724976,4.94586229324341,-0.315378755331039
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,137.46,3.1143274307251,-1.1311000585556,0.0,7.02318143844604,0.335410207509995,8.13160705566406,102.419998168945,0.535280406475067,42.9235687255859,0.532125055789948,1.51975381374359,0.0198229514062405,20.7267780303955,0.89577466249466,0.0,0.0253361593931913,6.0,0.0,18.8193511962891,-0.00217214855365455,,0.58013653755188,0.482027322053909,0.238571837544441,1.0,,1.27938723564148,3.76521730422974,
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,54.57,0.0,1.03320002555847,1.0,7.6492862701416,0.553819298744202,18.122730255127,54.5699996948242,0.504617691040039,51.7893981933594,0.386088639497757,1.21125984191895,0.0418074950575829,35.1737976074219,0.517270445823669,0.180425122380257,0.545852959156036,1.0,78.2107620239258,24.6407566070557,-0.253500878810883,3.13474416732788,0.284269422292709,0.449724227190018,0.146458253264427,0.819574892520905,34.970157623291,1.06750226020813,2.3745265007019,-0.287472993135452
-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%29,48.78,0.0,3.05649995803833,0.0,19.0046310424805,1.96494150161743,25.4392967224121,,1.99808990955353,79.2413787841797,1.90088188648224,5.05960083007812,0.0299370978027582,45.4522171020508,2.97998738288879,0.0395666770637035,0.177283003926277,0.0,33.6221084594727,41.8478088378906,0.0135939018800855,,2.0638587474823,0.467103362083435,1.10510015487671,0.960433304309845,,9.34219264984131,9.22141456604004,
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,54.36,0.0,-3.18639993667603,0.0,5.36656332015991,12.960000038147,,,0.0,,0.0,38.8800010681152,,26.601655960083,0.0,,0.0,0.0,,39.9024810791016,0.0,-0.100000001490116,0.0,,0.0,,31.073802947998,10.1531448364258,,-0.100000001490116
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,1.51820003986359,0.0,4.12959432601929,0.0,9.09143543243408,0.0,0.0,33.0934181213379,0.0,0.534522473812103,0.0289225392043591,20.4255065917969,0.303045749664307,0.0,0.0113530382514,0.0,0.0,7.90347480773926,-0.0365978591144085,5.25948715209961,0.0,0.497329831123352,0.0,1.0,34.9701538085938,2.30493116378784,0.750171899795532,-0.1925930082798
-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%29,182.42,0.607379555702209,-0.0340999998152256,0.0,39.455982208252,3.23596811294556,,,6.3322696685791,,9.326904296875,14.2921676635742,,75.2025527954102,10.8400774002075,,-0.0454118326306343,1.0,,78.3025741577148,-0.134347945451736,4.83917951583862,7.5932936668396,,4.62508964538574,,16.0083618164062,0.00116281001828611,,-0.386137217283249
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,137.46,3.1143274307251,1.60720002651215,0.0,7.94583129882812,0.440438449382782,8.67858219146729,102.419998168945,0.878476858139038,44.4398727416992,0.983613908290863,1.94183719158173,0.0189668145030737,21.7267780303955,1.15422284603119,0.0,0.0294029656797647,6.0,0.0,19.8193511962891,0.0129863806068897,,0.676073610782623,0.467909038066864,0.311330437660217,1.0,,2.58309173583984,3.33300638198853,
-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%2C1-4H3,81.03,0.25,0.182099997997284,0.0,15.078501701355,1.03424668312073,17.4410514831543,81.0299987792969,1.66449368000031,47.0384979248047,2.72431468963623,4.98520183563232,0.0273129045963287,30.8111476898193,4.0403413772583,0.12380476295948,-0.121960677206516,2.0,79.0573272705078,27.0554981231689,-0.177381709218025,4.86344242095947,2.33313965797424,0.445344567298889,1.68657195568085,0.876195251941681,31.9720726013184,0.0331604108214378,4.14216661453247,-0.381147384643555
-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%2C1-7H3,35.53,0.0,2.19770002365112,0.0,15.439923286438,1.58550930023193,19.0841407775879,35.5299987792969,1.66695773601532,42.631649017334,1.53779053688049,3.64492082595825,0.0251583084464073,24.3234062194824,2.08273434638977,0.0878607705235481,0.0441020168364048,1.0,66.6478576660156,22.6604595184326,0.0228212457150221,4.62650585174561,1.06205248832703,0.55397891998291,0.934358060359955,0.912139236927032,15.9969291687012,4.82988548278809,2.84837245941162,-0.378050208091736
-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%29,32.34,0.0,0.902199983596802,0.0,8.29875659942627,0.541565895080566,16.365873336792,32.3400001525879,0.673308968544006,38.7705726623535,0.459647655487061,1.75364923477173,0.0343231186270714,22.2071990966797,0.89448881149292,0.0982127338647842,0.191924899816513,1.0,46.8295783996582,16.1147556304932,-0.0961920469999313,4.76735353469849,0.660433828830719,0.587337791919708,0.272253513336182,0.901787281036377,34.9688529968262,0.81396484375,1.68784165382385,-0.261067926883698
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.07290005683899,0.0,2.97489356994629,0.0,10.2760963439941,0.0,0.0,34.8145332336426,0.0,0.0,0.0378138162195683,18.4255065917969,0.0,0.0,0.0174320582300425,0.0,0.0,5.90347480773926,0.0,4.95766448974609,0.0,0.400000005960464,0.0,1.0,34.9701538085938,1.15111446380615,0.569868922233582,-0.18513411283493
-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%2C1-2H3,54.57,0.0,2.73530006408691,1.0,13.0717735290527,0.804750144481659,16.3265266418457,54.5699996948242,1.72501111030579,62.6777076721191,1.88407516479492,3.59411907196045,0.0287577919661999,58.5993041992188,2.09565162658691,0.101865567266941,0.544003784656525,1.0,57.8316650390625,37.5442314147949,-0.2851822078228,3.51548457145691,1.43395364284515,0.506064414978027,0.720889091491699,0.898134410381317,34.9720077514648,7.48186588287354,2.76122689247131,-0.287458896636963
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.344576835632324,12.1743392944336,20.2299995422363,0.616456806659698,25.7863960266113,0.658118009567261,1.43949389457703,0.0334512926638126,9.77446937561035,0.805660843849182,0.109594896435738,0.00621890975162387,0.0,39.8862152099609,9.33209228515625,-0.0118222991004586,5.2185378074646,0.366929084062576,0.571564555168152,0.165854141116142,0.890405118465424,15.9979429244995,3.00363564491272,2.33234357833862,-0.385966002941132
-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%2C1-5H3,57.26,0.0,2.32929992675781,0.0,14.7491464614868,2.20462489128113,18.077320098877,,2.1981954574585,55.6333274841309,2.45004916191101,3.63718104362488,0.0295081827789545,40.4688911437988,2.43437957763672,0.143372535705566,0.10136341303587,1.0,87.8329772949219,29.422477722168,0.00276576145552099,4.8881950378418,1.6330189704895,0.5590500831604,0.932654917240143,0.856627464294434,34.969856262207,5.4256386756897,4.13681888580322,-0.340750515460968
-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%2C22H2,103.91,0.0,3.11619997024536,0.0,14.1694602966309,1.31652355194092,27.3536529541016,,2.51486754417419,104.094993591309,3.62379121780396,4.86111354827881,0.0426371991634369,58.7799453735352,3.59393405914307,0.185590252280235,-0.0919504836201668,1.0,119.064361572266,41.481071472168,0.177783161401749,3.78436899185181,2.21415400505066,0.49338287115097,1.25060284137726,0.814409732818604,34.969856262207,9.71070289611816,2.16470575332642,-0.3133285343647
-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%29,83.64,0.25,4.90850019454956,0.0,15.8044118881226,0.88196462392807,23.4583740234375,83.6399993896484,1.27839088439941,99.2646789550781,1.45984244346619,3.57955932617188,0.0362998098134995,55.5469589233398,2.23681163787842,0.341836512088776,0.337180703878403,0.0,220.908294677734,42.2633094787598,-0.0583386234939098,2.68042349815369,1.30607664585114,0.543267369270325,0.602151036262512,0.658163487911224,34.9688529968262,24.0933723449707,5.95066213607788,-0.344359338283539
-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%29,140.41,0.0,-4.76900005340576,0.0,15.9684085845947,0.144337564706802,35.4370651245117,135.830001831055,0.102062076330185,53.8859024047852,0.0721687823534012,4.19156122207642,0.0510667227208614,27.5199165344238,2.73532772064209,0.0887897983193398,0.112157717347145,0.0,61.6144866943359,25.6618518829346,-0.0243804603815079,4.96358585357666,1.77255725860596,0.540331244468689,1.13911056518555,0.911210179328918,14.0112638473511,22.7433605194092,5.15571975708008,-0.316738575696945
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,32.59,0.0,-1.12339997291565,0.0,4.92996120452881,0.0707106813788414,17.6604175567627,,0.100000001490116,33.6514358520508,0.106066018342972,1.35281479358673,0.0549675337970257,9.13445663452148,0.858864784240723,0.280400604009628,0.0312913693487644,0.0,90.0894012451172,8.66446208953857,-0.00867316219955683,4.79174661636353,0.538210809230804,0.463389068841934,0.341227769851685,0.719599366188049,15.9949169158936,1.26202750205994,1.95041966438293,-0.348282009363174
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,82.48,0.0,3.20760011672974,1.0,12.2173748016357,1.41261446475983,29.5430316925049,,2.60245728492737,63.9729690551758,2.49464178085327,4.85276556015015,0.0493518188595772,53.5998229980469,2.19068694114685,0.128835707902908,0.367950886487961,0.0,77.1237487792969,36.3745613098145,-0.305433213710785,4.83208608627319,1.51746463775635,0.550258934497833,0.818833470344543,0.871164262294769,34.971061706543,10.2886981964111,3.24460458755493,-0.31248414516449
-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%2C1-2H3,94.37,0.595275402069092,0.762399971485138,0.0,13.8193988800049,1.37206614017487,19.9466648101807,,1.84699952602386,78.7117691040039,2.5528392791748,3.87579941749573,0.033914428204298,51.3207092285156,2.85938143730164,0.247047543525696,0.349033504724503,3.0,145.300231933594,39.8184700012207,-0.345245897769928,3.75050091743469,1.79836523532867,0.600460469722748,1.00670182704926,0.752952456474304,34.970157623291,0.58125376701355,3.7328770160675,-0.259612262248993
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,85.04,1.62865054607391,-0.374000012874603,0.0,7.78142642974854,1.28307926654816,7.13907527923584,,2.93629193305969,41.6642913818359,3.81399273872375,4.37070941925049,0.0195114780217409,27.3533821105957,2.87352848052979,0.418125718832016,0.0306772291660309,4.0,152.988464355469,28.9047393798828,-0.144587486982346,7.4248366355896,2.05656957626343,0.616588950157166,0.98984706401825,0.581874251365662,31.9751644134521,0.139875993132591,2.73030066490173,-0.313254207372665
-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%29,41.82,0.0,1.84669995307922,0.0,8.82332038879395,0.540044903755188,18.0460681915283,41.8199996948242,0.483002573251724,45.4964790344238,0.584433495998383,1.60915231704712,0.0391583777964115,23.6216793060303,1.07780790328979,0.179858520627022,0.169149279594421,0.0,82.8874740600586,17.2803840637207,-0.0679980739951134,4.98241329193115,0.538180232048035,0.579323828220367,0.276656687259674,0.82014149427414,34.9693794250488,3.41030097007751,1.8568080663681,-0.325496584177017
-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%2C1-2H3,45.61,0.0,2.76769995689392,0.0,11.1448211669922,0.530440151691437,13.7142677307129,45.6100006103516,1.14199006557465,32.8184242248535,1.40148568153381,3.53200483322144,0.0269871894270182,30.9749641418457,2.34814858436584,0.0436857640743256,0.143806740641594,1.0,22.2000980377197,22.121955871582,-0.082731194794178,5.79654502868652,1.39078009128571,0.628344058990479,0.839963138103485,0.956314265727997,34.9688529968262,7.66016340255737,2.28880000114441,-0.267500817775726
-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%2C1-2H3,78.9,0.512992799282074,1.24249994754791,0.0,11.3802108764648,0.286596477031708,36.500316619873,78.9000015258789,0.571114242076874,72.0617752075195,0.732654929161072,2.26876330375671,0.0570548474788666,24.6468143463135,1.45283901691437,0.283966034650803,0.116195566952229,3.0,181.664672851562,22.9888286590576,0.202155575156212,4.08995914459229,0.817119419574738,0.537666738033295,0.387391597032547,0.71603399515152,15.9999361038208,1.54380619525909,4.3975887298584,-0.314549595117569
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,147.18,3.1143274307251,-1.65719997882843,0.0,7.25409173965454,0.400000005960464,10.2488174438477,,0.654698491096497,43.3139877319336,0.652071237564087,1.6722936630249,0.0240559037774801,21.8067417144775,1.00931572914124,0.0,0.38452285528183,6.0,0.0,20.3978710174561,-0.391737699508667,,0.667389750480652,0.490294873714447,0.266233772039413,1.0,,2.74631190299988,2.52253365516663,
-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%29,69.81,0.0,-0.0619000010192394,0.0,8.60305976867676,0.34552201628685,17.7474956512451,,0.851616382598877,36.8288116455078,1.36096084117889,3.66204619407654,0.0424175001680851,21.2077178955078,2.94604754447937,0.0758132040500641,-0.0122238481417298,0.0,31.7202682495117,20.3366813659668,0.0627132728695869,6.97246885299683,1.62337851524353,0.559683084487915,1.03595471382141,0.924186825752258,31.9720726013184,0.00383161008358002,1.46768987178802,-0.328225016593933
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,99.79,0.16666667163372,0.532599985599518,0.0,9.33009624481201,0.447005808353424,19.4888019561768,99.7900009155273,0.739745199680328,51.843189239502,0.80246776342392,1.8198299407959,0.040355060249567,23.5311241149902,0.94701474905014,0.271023541688919,0.0755857601761818,1.0,130.886291503906,18.8864231109619,0.117517948150635,4.60395860671997,0.480935782194138,0.55682897567749,0.123080663383007,0.728976488113403,31.972677230835,0.283662766218185,3.08804535865784,-0.324189305305481
-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%29,185.96,0.090909093618393,2.48860001564026,0.0,13.4924612045288,0.479077249765396,41.843563079834,185.960006713867,0.662158608436584,84.9013214111328,0.850423991680145,2.47907018661499,0.057782668620348,38.7933349609375,1.56766033172607,0.205640554428101,0.554872155189514,0.0,148.915481567383,28.6616039276123,-0.386142015457153,4.64248180389404,0.95037716627121,0.509193420410156,0.393195003271103,0.794359445571899,31.9730739593506,6.1931300163269,3.35416340827942,-0.343953132629395
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,17.07,0.0,-0.884100019931793,0.0,1.11535501480103,0.0,18.6172637939453,17.0699996948242,0.0,52.1380653381348,0.0,0.0,0.0641152337193489,2.77446913719177,0.0,0.376616418361664,0.0,1.0,109.358840942383,1.33209192752838,0.0,2.12494397163391,0.0,0.495190024375916,0.0,0.623383581638336,16.0059242248535,0.781632781028748,0.430184900760651,-0.394532114267349
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,110.96,0.0,3.69370007514954,1.0,13.4536924362183,4.52800750732422,13.2305212020874,110.959999084473,4.59107398986816,26.7083778381348,7.70150947570801,8.61229228973389,0.0227058734744787,40.5826110839844,8.20345878601074,0.0344774015247822,0.203384175896645,0.0,20.0896911621094,36.3139381408691,-0.193389430642128,5.31668376922607,5.30291700363159,0.716696679592133,5.70128536224365,0.965522587299347,31.9740753173828,13.6434192657471,2.44362950325012,-0.322603613138199
-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%2C1-2H3,117.94,2.07621812820435,0.931100010871887,0.0,15.1030654907227,0.420629739761353,17.5016326904297,94.5800018310547,0.750617384910583,52.8948097229004,0.984640419483185,3.82730865478516,0.0211558435112238,31.3667907714844,2.55548405647278,0.0401611365377903,-0.0165358185768127,5.0,33.2241744995117,29.5425109863281,-0.00755815440788865,,1.68630254268646,0.516753137111664,1.02587997913361,0.9598388671875,,0.86694723367691,1.64127779006958,
-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%2C1-3H3,203.05,6.59288120269775,-3.22429990768433,0.0,19.0305862426758,2.07464027404785,37.1004905700684,201.850006103516,4.47846221923828,114.534675598145,7.35136604309082,7.38569402694702,0.051381379365921,49.4029502868652,6.01271295547485,0.40342128276825,-0.00809720903635025,3.0,291.294799804688,42.6053047180176,-0.364670753479004,,4.43105220794678,0.497117877006531,2.89141702651978,0.59657871723175,,10.396110534668,4.28732824325562,
\ No newline at end of file
+SMILES,DPSA-3,khs.dsssP,TPSA,MDEO-11,VP-3,BCUTw-1h,VP-4,TopoPSA,VP-5,ATSm1,ATSc3,RPSA,khs.dO,VP-6,ATSm2,ATSc4,ALogP,Wlambda2.unity,BCUTc-1l,MolecularWeight,RHSA,ALogp2,Weta3.unity,VP-0,PPSA-3,VPC-4,Kier3,VPC-5,VC-3,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%2C4-6H2,55.6467895507812,0.0,30.8155307769775,0.0,4.8261604309082,78.9183349609375,4.03802442550659,,2.58812427520752,80.5380325317383,-0.0625816434621811,0.0562572553753853,0.0,1.76239788532257,33.411247253418,0.0842152461409569,1.80680000782013,4.35632991790771,-0.366448760032654,364.972992897034,0.943742752075195,3.26452612876892,0.475431561470032,13.9321451187134,21.1225452423096,2.23521614074707,3.12244892120361,3.84781551361084,1.4749641418457,0.0385616086423397
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,19.9292030334473,0.0,11.4864482879639,0.0,3.68120312690735,14.0040864944458,2.48398947715759,,1.93499660491943,14.7199764251709,-0.022059790790081,0.024783443659544,0.0,1.09885156154633,15.9971113204956,0.0430801846086979,1.37639999389648,1.83382594585419,-0.306241393089294,172.14599609375,0.975216567516327,1.89447700977325,0.538369715213776,9.5512809753418,15.7433795928955,1.33956229686737,2.75,1.57294845581055,0.697213590145111,0.0339683033525944
+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,54.3480491638184,,33.2656707763672,0.0,4.25868463516235,34.9729804992676,2.78280520439148,20.2299995422363,1.83735752105713,59.3382377624512,-0.105688974261284,0.0646093785762787,,1.0295535326004,31.0907783508301,0.0800458118319511,4.09600019454956,2.59642195701599,-0.374137967824936,361.417990684509,0.935390651226044,16.7772159576416,0.466978311538696,13.7354831695557,13.8408880233765,3.2610764503479,3.27662110328674,4.27517080307007,2.46805334091187,0.0268821027129889
+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%29,100.373832702637,0.0,235.601898193359,0.381571412086487,4.42312240600586,31.9720726013184,2.99299693107605,163.119995117188,2.0487334728241,43.2145195007324,0.51707923412323,0.31302610039711,0.0,1.23961889743805,39.6578788757324,-0.346795171499252,1.67869997024536,5.8393497467041,-0.375667214393616,424.308992385864,0.686973929405212,2.81803369522095,0.455560445785522,17.9058933258057,43.150016784668,1.17988204956055,10.2083330154419,1.52087438106537,0.73442941904068,0.0573301054537296
+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%2C3-4H2,70.7686386108398,0.0,120.342208862305,0.25,6.16645097732544,34.9720077514648,3.44831490516663,385.959991455078,2.69017839431763,56.8876953125,-0.0395347066223621,0.207074642181396,2.0,1.70590054988861,31.5867538452148,-0.0138863427564502,2.72370004653931,1.94151604175568,-0.279619425535202,339.993993759155,0.792925357818604,7.41854190826416,0.49659463763237,12.8249940872192,22.2399044036865,5.94472932815552,2.65927982330322,5.07513189315796,2.80946946144104,0.0382685363292694
+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%29,39.1198272705078,0.0,51.3944931030273,0.0,1.61436033248901,34.9693794250488,1.15374362468719,,0.649015843868256,22.5126934051514,0.368721663951874,0.110640592873096,0.0,0.399184584617615,16.6135902404785,-0.405190736055374,0.847299993038177,3.4685389995575,-0.263485193252563,189.56499671936,0.889359414577484,0.717917263507843,0.507482647895813,8.51988410949707,16.7741432189941,0.36317178606987,3.70370364189148,0.55086213350296,0.275466829538345,0.0361108966171741
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,66.2512512207031,0.0,131.704437255859,0.5,1.77554035186768,34.970157623291,1.1948025226593,46.5299987792969,0.64647251367569,30.7489147186279,-0.18852624297142,0.28089651465416,1.0,0.354987353086472,18.2318420410156,0.202839002013206,1.09829998016357,1.88705563545227,-0.333451598882675,214.99099445343,0.719103515148163,1.20626294612885,0.550114393234253,7.97065448760986,18.6038188934326,0.649613857269287,3.70370364189148,0.807590544223785,0.476120948791504,0.0396778434514999
+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%2C1H3,66.0915222167969,0.0,120.51473236084,0.814325273036957,4.6666431427002,31.9720726013184,3.34725308418274,,2.25339484214783,38.0917510986328,-0.0147260650992393,0.20886005461216,3.0,1.35009622573853,37.5815582275391,-0.0769924074411392,0.523899972438812,3.46605968475342,-0.29720264673233,347.228992462158,0.791139960289001,0.27447122335434,0.564803242683411,13.2194185256958,15.4740304946899,2.23980665206909,4.06559991836548,2.90940475463867,1.40758347511292,0.026817524805665
+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%2C1H3,58.5686683654785,0.0,20.58620262146,1.44224953651428,4.25312232971191,,2.81618618965149,71.5199966430664,1.95818734169006,45.8987693786621,0.0411930680274963,0.0350969843566418,4.0,1.12224113941193,36.3236694335938,-0.0091674504801631,2.60640001296997,4.11114263534546,,409.637989044189,0.964902997016907,6.79332113265991,0.448936611413956,14.921350479126,10.9248304367065,1.81182384490967,5.79561042785645,2.28189277648926,0.895420014858246,0.0186255127191544
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,27.0275440216064,0.0,21.61545753479,0.0,1.47491872310638,15.9979438781738,0.907471597194672,9.22999954223633,0.535497665405273,11.7744693756104,0.00200196006335318,0.0500759594142437,0.0,0.243633925914764,11.6641836166382,0.0071904007345438,1.61650002002716,1.42434084415436,-0.377474039793015,136.108996391296,0.949924051761627,2.61307215690613,0.537135899066925,6.87234973907471,14.5995445251465,0.313275456428528,2.84444451332092,0.347867757081985,0.164266422390938,0.033822376281023
+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%2C1-4H3,43.5171699523926,0.0,64.2448196411133,0.200000002980232,5.35370397567749,15.9979391098022,3.17791032791138,52.5999984741211,2.07339024543762,31.0978755950928,0.196051120758057,0.0809686258435249,2.0,1.06930863857269,29.9925518035889,-0.035453774034977,-0.770600020885468,7.3304615020752,-0.312484472990036,352.259990692139,0.919031381607056,0.59382438659668,0.488560795783997,18.1681632995605,20.2668056488037,1.36898148059845,10.053539276123,1.51242673397064,0.635919213294983,0.0255425330251455
+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%2C1H3,67.0000686645508,0.0,62.2641487121582,0.0,5.16219615936279,78.9183349609375,3.99592351913452,,2.63785648345947,79.9714202880859,0.0519969090819359,0.0935328975319862,0.0,1.59174394607544,34.6786918640137,0.0612847097218037,3.51950001716614,3.93209099769592,-0.366027414798737,396.528990745544,0.906467080116272,12.3868799209595,0.417648732662201,14.5674390792847,17.0628795623779,2.60053944587708,4.15879011154175,4.22801399230957,1.16459262371063,0.0256317742168903
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,50.5255699157715,0.0,104.032455444336,0.5,0.878310084342957,34.9710578918457,0.0,40.4599990844727,0.0,31.687198638916,-0.170003339648247,0.351596266031265,0.0,0.0,12.5193958282471,0.119563356041908,0.89980000257492,0.995900630950928,-0.36408331990242,162.378995895386,0.648403704166412,0.809640049934387,0.60530686378479,5.37345790863037,13.5972814559937,1.19230616092682,2.66666674613953,0.376418590545654,1.90012776851654,0.0459544435143471
+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%29,76.1816329956055,0.0,92.695182800293,0.94494080543518,4.01658630371094,34.9693794250488,2.71217250823975,,1.7058641910553,45.5127906799316,0.523445844650269,0.141332432627678,2.0,0.910924196243286,41.0039138793945,-0.682976067066193,0.092399999499321,4.14237022399902,-0.352581053972244,385.703993797302,0.858667552471161,0.00853776000440121,0.659549355506897,15.3539524078369,32.34619140625,1.30600559711456,6.84297513961792,1.75068759918213,0.78316992521286,0.0493182651698589
+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%2C11-15H2,55.8820266723633,0.0,105.094871520996,0.0,4.38994264602661,18.9984073638916,2.9847207069397,,2.08001637458801,27.3564777374268,-0.0241902191191912,0.162447020411491,1.0,1.14152884483337,28.2433586120605,0.0597036592662334,-0.0520000010728836,4.12631511688232,-0.30075791478157,305.226992607117,0.837552964687347,0.00270400010049343,0.56886875629425,13.696403503418,26.6718063354492,1.15266513824463,5.7619047164917,1.40609633922577,0.546148478984833,0.0412270873785019
+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%2C1-2H3,37.5078125,1.0,15.2062816619873,0.5,4.27851963043213,,3.24698185920715,103.730003356934,1.36853063106537,34.0105018615723,0.308358460664749,0.0264896377921104,2.0,0.787162601947784,33.4600944519043,-0.193633466959,1.4592000246048,3.86405658721924,,277.152997016907,0.973510384559631,2.12926459312439,0.493283838033676,11.7784557342529,17.804500579834,1.58301293849945,5.26748991012573,2.44412589073181,1.09271574020386,0.0310157872736454
+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%2C1-3H3,79.0267639160156,0.0,167.82731628418,0.0,4.86746454238892,34.9688529968262,2.70314836502075,26.2999992370605,1.76588320732117,46.7760009765625,0.00934505928307772,0.255775094032288,1.0,0.955172955989838,35.0205078125,-0.103439927101135,3.78710007667542,2.69660663604736,-0.310498237609863,404.623987197876,0.744224905967712,14.3421268463135,0.497659742832184,15.0352993011475,17.0127239227295,2.95671677589417,4.6094183921814,2.85223865509033,1.83852887153625,0.0259280242025852
+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%29,60.0263633728027,0.0,167.678237915039,0.94494080543518,4.06366586685181,18.9984073638916,3.04266119003296,,2.40812182426453,23.1854400634766,-0.0201221220195293,0.295743435621262,2.0,1.54974961280823,23.0766162872314,-0.324326545000076,-0.372999995946884,4.57709455490112,-0.350564539432526,249.155993461609,0.704256534576416,0.139128997921944,0.465779662132263,10.5196094512939,15.6019840240479,1.73547291755676,2.27555561065674,2.52521157264709,0.780680179595947,0.0275180879980326
+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%29,61.9357719421387,0.0,160.2919921875,0.650697648525238,3.45281791687012,16.0061454772949,1.81507468223572,,1.07149112224579,22.4033718109131,0.011766810901463,0.296625673770905,2.0,0.590678095817566,21.99338722229,0.0456334538757801,-0.606299996376038,2.59440207481384,-0.330944091081619,246.160994529724,0.703374326229095,0.367599695920944,0.55157470703125,10.9675388336182,19.6514778137207,2.35481786727905,2.88000011444092,2.13377785682678,1.04977834224701,0.0363657176494598
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,41.5180702209473,0.0,7.39256000518799,0.0,3.16962599754333,,2.59290361404419,,1.63940167427063,20.2077178955078,0.0696611776947975,0.0156103176996112,0.0,0.989389538764954,19.5304851531982,-0.0235239528119564,-0.402099996805191,2.77063632011414,,182.18699836731,0.984389662742615,0.161684408783913,0.512647390365601,7.87578678131104,22.241325378418,1.27638912200928,1.171875,2.11804819107056,0.564040184020996,0.0469653494656086
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,0.0,,0.0,1.0,30.973762512207,0.25,59.0,0.0,13.9738206863403,0.371464520692825,,1.0,0.0,12.9699382781982,-0.193221598863602,0.24609999358654,,-0.342266112565994,102.992999076843,,0.060565210878849,,4.72474479675293,,0.20412415266037,3.0,0.102062076330185,0.102062076330185,
+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%2C1H3,58.6848754882812,0.0,58.6086120605469,0.333333343267441,3.59878826141357,34.969856262207,2.27206492424011,46.5299987792969,1.59427058696747,38.7489128112793,-0.0870365798473358,0.0850955322384834,1.0,0.945567429065704,27.2318420410156,0.123690098524094,2.66939997673035,5.03295993804932,-0.371003687381744,311.078991889954,0.914904475212097,7.12569618225098,0.397626757621765,12.8574056625366,22.1373271942139,1.5047060251236,3.85484838485718,1.81020605564117,0.816502928733826,0.0321418233215809
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,38.5101127624512,,62.6182823181152,0.0,1.9888436794281,15.9949178695679,1.3354606628418,20.2299995422363,0.861140131950378,13.7744693756104,-0.00858548190444708,0.15138803422451,,0.345625728368759,14.3320922851562,-0.00100874260533601,1.85249996185303,1.49839532375336,-0.359803706407547,160.130995750427,0.848611950874329,3.43175625801086,0.547465980052948,7.14336585998535,23.240083694458,0.491756230592728,2.26843094825745,0.650328814983368,0.220051839947701,0.0561859980225563
+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%29,40.7583274841309,0.0,101.147537231445,0.0,2.30096840858459,15.9959211349487,1.20593225955963,41.8199996948242,0.64602142572403,15.9089260101318,0.193345576524734,0.211053773760796,0.0,0.362743228673935,15.3286466598511,-0.0716546773910522,2.53099989891052,2.81213045120239,-0.325478434562683,178.125995635986,0.788946211338043,6.40596103668213,0.499849766492844,8.95737648010254,23.3483619689941,1.13498711585999,3.27272725105286,1.19711399078369,0.522541344165802,0.0487185381352901
+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%29,36.7588844299316,0.0,62.5404624938965,0.0,3.26831603050232,,1.75066792964935,,1.0059118270874,23.3421745300293,0.231188908219337,0.128195077180862,0.0,0.732898950576782,20.1949462890625,-0.175473555922508,1.94060003757477,2.19673347473145,,212.192997932434,0.87180495262146,3.76592826843262,0.732638776302338,10.4608125686646,18.9388294219971,2.49291849136353,3.22560000419617,2.29290461540222,1.66592991352081,0.0388207025825977
+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%29,45.7957534790039,0.0,103.939720153809,0.0,3.09059166908264,31.972677230835,2.20429730415344,67.120002746582,0.854770064353943,23.036678314209,0.20555567741394,0.206849575042725,0.0,0.55296003818512,19.6682167053223,-0.0877036303281784,2.3306999206543,2.72131514549255,-0.325481832027435,210.19299697876,0.793150424957275,5.43216228485107,0.518890023231506,10.1821212768555,20.9774875640869,1.44158387184143,3.5,2.15218544006348,0.550634443759918,0.041747123003006
+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%29,48.801197052002,0.0,89.7936782836914,0.200000002980232,4.23605346679688,15.9969339370728,2.94691467285156,62.1300010681152,1.63872146606445,30.0433826446533,-0.0263460818678141,0.13692219555378,1.0,0.856932818889618,30.1869125366211,0.110904671251774,3.57340002059937,6.30729818344116,-0.348608404397964,340.252991676331,0.863077819347382,12.7691879272461,0.53742516040802,17.1222381591797,22.0529766082764,2.16961765289307,5.9903998374939,2.81161236763,1.98922491073608,0.0336275547742844
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,46.4285926818848,0.0,90.443489074707,0.0,1.05158722400665,15.9949169158936,0.572996973991394,72.2699966430664,0.32458508014679,10.4944448471069,-0.0267242919653654,0.284641683101654,0.0,0.0909610167145729,9.66446208953857,-0.000209629492019303,-1.55309998989105,2.22706651687622,-0.358840972185135,116.078997612,0.715358316898346,2.4121196269989,0.55563223361969,4.83396482467651,22.1517696380615,0.342518478631973,1.70414197444916,0.306271016597748,0.244108095765114,0.0697155371308327
+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%2C1-3H3,46.3908767700195,0.0,39.279857635498,0.0,3.24919033050537,34.9688529968262,1.95267963409424,,1.24813079833984,30.3416557312012,-0.0536391399800777,0.068212129175663,1.0,0.681388914585114,25.1389274597168,0.114303968846798,1.78460001945496,4.34050989151001,-0.318038731813431,277.625993728638,0.931787848472595,3.18479704856873,0.391821593046188,12.6985683441162,23.022590637207,1.63339912891388,4.4963264465332,1.64580571651459,1.70994091033936,0.0399802885949612
+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%2C5-6H2,65.6254959106445,0.0,55.9355735778809,0.0,3.95567321777344,34.970157623291,2.63085842132568,,1.58332753181458,40.0660972595215,0.0519745349884033,0.109774589538574,1.0,0.923632979393005,26.4794769287109,-0.0421551801264286,2.27290010452271,1.98190248012543,-0.277788400650024,302.037991523743,0.890225410461426,5.16607427597046,0.570798993110657,11.1354570388794,13.7125215530396,1.81168293952942,3.19113564491272,2.30941414833069,0.779419720172882,0.02691107429564
+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%29,61.9950332641602,0.0,93.0757675170898,0.94494080543518,2.2693989276886,31.9720726013184,1.31902575492859,110.360000610352,0.836329340934753,24.9456043243408,0.282069772481918,0.196419209241867,2.0,0.424434900283813,25.2246952056885,-0.266479015350342,-0.740000009536743,2.33672308921814,-0.324948310852051,220.16499710083,0.80358076095581,0.547599971294403,0.591616928577423,8.37303352355957,24.3674583435059,0.914551973342896,3.81096410751343,0.938388526439667,0.576769828796387,0.0514230169355869
+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%29,99.1955261230469,0.0,180.154846191406,0.25,4.88291597366333,34.9708557128906,3.45775604248047,26.0200004577637,2.33010578155518,52.1271514892578,0.0137826073914766,0.244824275374413,1.0,1.30397474765778,35.8764953613281,-0.0387717559933662,1.60029995441437,2.89866065979004,-0.376547127962112,398.571990966797,0.755175709724426,2.56096005439758,0.587415814399719,15.4774780273438,36.4444465637207,2.01674127578735,4.54321002960205,2.89702010154724,0.99232703447342,0.049526758491993
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,58.6762351989746,0.0,137.403884887695,0.0,0.805794417858124,15.9949178695679,0.421376675367355,,0.224254429340363,10.8544330596924,-0.139307796955109,0.398116767406464,0.0,0.055412694811821,10.1630182266235,0.0910447984933853,-1.34529995918274,1.1072735786438,-0.343515545129776,118.074997901917,0.601883232593536,1.80983209609985,0.577394306659698,4.57369136810303,26.0831203460693,0.184552550315857,2.0,0.146361693739891,0.120451420545578,0.0755737572908401
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,49.6261215209961,1.0,130.053863525391,0.16666667163372,1.61650276184082,30.973762512207,0.77428275346756,87.1600036621094,0.351152956485748,23.8827476501465,0.625794887542725,0.296775460243225,1.0,0.093300461769104,24.4017448425293,-0.375981628894806,0.144099995493889,3.11003184318542,-0.345191687345505,209.052996635437,0.703224539756775,0.02076480910182,0.45709103345871,8.77592658996582,20.8276863098145,0.567122519016266,5.48096895217896,0.595967471599579,0.358251690864563,0.047527588903904
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,35.9844818115234,0.0,100.874588012695,0.5,0.36509120464325,15.9982576370239,0.0,37.2999992370605,0.0,7.54893827438354,0.0317592620849609,0.363789409399033,1.0,0.0,5.66418409347534,-0.015347714535892,0.914099991321564,1.55701792240143,-0.347090244293213,80.0419979095459,0.636210560798645,0.835578799247742,0.497310429811478,3.56256866455078,12.4815225601196,0.229144126176834,3.0,0.0,0.222420245409012,0.0450127832591534
+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%2C1H3,66.4640045166016,0.0,122.859443664551,0.25,4.48398685455322,15.9979410171509,2.94642210006714,67.870002746582,1.88280165195465,31.8178520202637,0.0550541058182716,0.172660902142525,2.0,0.90139901638031,33.8510971069336,-0.00748017523437738,2.04679989814758,2.73957896232605,-0.310031056404114,356.251991271973,0.827339112758636,4.18939018249512,0.520700514316559,15.1631107330322,31.8840007781982,1.6135162115097,4.85492658615112,2.05933499336243,0.82171767950058,0.044808279722929
+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%2C1-2H3,79.4513626098633,0.0,104.524749755859,1.19526600837708,4.08555507659912,,2.47410488128662,95.9700012207031,1.63108313083649,49.0001564025879,0.0704896375536919,0.145933836698532,4.0,0.844091057777405,39.6269454956055,0.194837480783463,1.70640003681183,2.78870129585266,,446.655987739563,0.85406619310379,2.91180086135864,0.53574126958847,16.8212966918945,14.2054824829102,1.52536106109619,7.77520656585693,1.61464357376099,0.889720618724823,0.0198332015424967
+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%2C1-4H3,46.2731132507324,1.0,92.8135681152344,0.200000002980232,7.77814102172852,31.9730739593506,4.95241498947144,138.259994506836,3.24008440971375,41.552734375,0.359758257865906,0.148675918579102,2.0,1.84157657623291,38.9669189453125,-0.214574784040451,1.96410000324249,5.3511176109314,-0.355016529560089,311.21199798584,0.851324081420898,3.85768890380859,0.584064185619354,13.9392910003662,20.2628116607666,4.71259880065918,7.37279987335205,5.73584890365601,2.54792833328247,0.0324585326015949
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,0.0,,0.474957138299942,5.64628505706787,34.9688529968262,4.06683444976807,,2.83736801147461,54.7201347351074,0.592566967010498,,3.0,1.75611245632172,47.707202911377,-0.322976619005203,2.5239999294281,,-0.347491890192032,510.702986717224,,6.37057590484619,,19.422830581665,,2.29267644882202,6.11248207092285,3.31564044952393,1.20629966259003,
+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%29,73.3391952514648,0.0,117.489135742188,1.42381393909454,4.00885057449341,31.9720726013184,2.58945727348328,149.059997558594,1.67014670372009,39.5745086669922,0.859729170799255,0.166937604546547,3.0,0.798663198947906,40.5504531860352,-0.780903875827789,-0.924499988555908,4.76834487915039,-0.347641468048096,378.26099395752,0.833062410354614,0.854700267314911,0.520964980125427,15.4010343551636,31.7851371765137,1.61584210395813,5.9903998374939,2.03703379631042,0.876264572143555,0.04516277089715
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,35.2292747497559,0.0,27.1085338592529,0.0,2.16240191459656,34.9688529968262,1.51186549663544,20.3099994659424,0.900659799575806,22.8472099304199,-0.0649284422397614,0.0601002462208271,1.0,0.289362192153931,16.7823848724365,0.0821291282773018,0.916499972343445,2.29300928115845,-0.278086930513382,197.579995155334,0.939899742603302,0.839972257614136,0.510793209075928,9.16056346893311,13.3120212554932,0.842932224273682,3.27272725105286,1.24959719181061,0.461833924055099,0.0295130610466003
+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%29,49.9768028259277,0.0,108.027435302734,0.5,1.7232232093811,34.9688529968262,1.14091062545776,46.5299987792969,0.62962019443512,23.0361614227295,-0.149943381547928,0.265288710594177,1.0,0.338086396455765,16.2801055908203,0.153265193104744,1.17599999904633,2.53394317626953,-0.335414826869965,191.548995018005,0.734711289405823,1.38297605514526,0.520021796226501,7.83676099777222,16.1605281829834,0.613013684749603,3.70370364189148,0.746724545955658,0.4567950963974,0.0396862663328648
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,38.9994506835938,0.0,53.3495788574219,0.721124768257141,1.54469537734985,16.0169334411621,0.978368282318115,83.870002746582,0.458048462867737,15.4033708572388,-0.0802217423915863,0.151784375309944,2.0,0.147138029336929,14.4361352920532,0.165720090270042,-0.419200003147125,2.12164664268494,-0.394438713788986,162.083996772766,0.848215639591217,0.175728633999825,0.531034111976624,6.59691476821899,12.4669170379639,0.610594511032104,2.25,0.77232825756073,0.274059772491455,0.0354695059359074
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,29.19504737854,,9.15970611572266,0.0,1.83625328540802,14.003080368042,1.20963907241821,12.0299997329712,0.78468644618988,13.3599882125854,-0.00495727034285665,0.0205832049250603,,0.286372244358063,14.3323707580566,0.00224458891898394,1.49279999732971,1.79457950592041,-0.258825659751892,158.138996124268,0.97941678762436,2.2284517288208,0.566725432872772,7.27350282669067,17.7180843353271,0.27578341960907,3.0,0.359116762876511,0.16666667163372,0.0398151390254498
+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%2C1-2H3,56.3902778625488,0.0,87.6044387817383,0.0,3.36422657966614,19.0004119873047,2.23994755744934,,1.30102252960205,28.7750473022461,0.308598518371582,0.167484611272812,0.0,0.637437582015991,26.4063720703125,-0.154609903693199,1.15470004081726,3.1594672203064,-0.379818111658096,297.170991897583,0.832515358924866,1.33333206176758,0.42147034406662,12.0025844573975,17.1259651184082,1.84633195400238,4.5211181640625,2.38298010826111,0.895032346248627,0.0327418968081474
+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%2C1-2H3,97.7460632324219,0.0,132.594818115234,1.19526600837708,4.06935214996338,,2.53913331031799,95.9700012207031,1.62229692935944,49.0001564025879,0.0694577023386955,0.166679829359055,4.0,0.777594983577728,39.6269454956055,0.209552764892578,1.70640003681183,4.13326835632324,,446.655987739563,0.833320200443268,2.91180086135864,0.539344072341919,16.8212966918945,36.4976043701172,1.51725947856903,7.77520656585693,1.67334222793579,0.889720618724823,0.0458797290921211
+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%29,54.0290336608887,0.0,80.3061447143555,0.16666667163372,3.31982350349426,34.9693794250488,2.22554612159729,52.9000015258789,1.53277182579041,29.98166847229,0.0765572935342789,0.125311464071274,1.0,0.855477392673492,23.4468479156494,-0.0837278589606285,-0.0895000025629997,3.89958071708679,-0.348503530025482,275.629993438721,0.874688565731049,0.00801024958491325,0.439432680606842,12.944260597229,25.440071105957,1.15082085132599,5.05785131454468,1.68115019798279,0.503632485866547,0.039697241038084
+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%2C1-6H3,26.3339881896973,0.0,11.2496337890625,0.0,4.46923065185547,15.9949197769165,3.48198366165161,,2.00089740753174,23.1344566345215,-0.121629260480404,0.0177606735378504,0.0,1.47243213653564,24.1627388000488,0.126548826694489,2.9186999797821,4.2946081161499,-0.37221884727478,270.225993156433,0.982239305973053,8.51880931854248,0.58845990896225,15.2253408432007,18.1902046203613,2.30519413948059,5.86419773101807,3.06555581092834,2.23130679130554,0.0287182908505201
+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%29,53.6363143920898,0.0,94.4244918823242,0.0,2.19350671768188,34.9688529968262,1.47768831253052,84.2699966430664,0.838843941688538,25.8726825714111,0.345910608768463,0.167756840586662,0.0,0.592630088329315,19.7797756195068,-0.34142929315567,1.18340003490448,2.8242027759552,-0.43003985285759,227.593996047974,0.832243144512177,1.40043556690216,0.532880425453186,10.3901281356812,19.6292972564697,0.906518399715424,4.81663513183594,1.14153695106506,1.04173386096954,0.0348738841712475
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,25.6502456665039,1.0,16.936014175415,0.0,7.97686815261841,31.9740753173828,6.64284229278564,110.959999084473,4.66457080841064,39.5826110839844,0.179173097014427,0.0342470407485962,0.0,3.33097386360168,35.3139381408691,-0.112907931208611,3.03049993515015,3.2946515083313,-0.322622269392014,255.261001586914,0.965752959251404,9.18393039703369,0.525207698345184,12.3679056167603,12.59641456604,3.29203581809998,7.03999996185303,4.97582483291626,2.19089031219482,0.0254717469215393
+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%29,45.5665588378906,0.0,79.4418716430664,0.200000002980232,4.18027067184448,15.9959278106689,2.80828523635864,49.4099998474121,1.67344260215759,28.268913269043,-0.0327445641160011,0.114480160176754,2.0,0.956637501716614,28.5227279663086,0.110887348651886,3.18370008468628,5.78367519378662,-0.274420499801636,324.253992080688,0.885519862174988,10.1359453201294,0.442066520452499,16.5122680664062,17.3072204589844,2.01114583015442,6.26086950302124,2.46924066543579,1.94124782085419,0.0249406676739454
+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%29,59.2478713989258,0.0,137.612823486328,0.125,2.66047382354736,15.9979343414307,1.70881175994873,83.6399993896484,1.01166152954102,25.8178520202637,0.366854697465897,0.249700963497162,0.0,0.466844409704208,25.6572933197021,-0.153221637010574,2.95350003242493,4.09231042861938,-0.326284646987915,284.18599319458,0.750299036502838,8.72316265106201,0.43519851565361,12.2241535186768,25.9916973114014,0.624083042144775,6.57439422607422,0.76693993806839,0.465428918600082,0.0471624061465263
+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%2C1H3,67.7809143066406,0.0,168.105270385742,1.18558597564697,4.4690318107605,16.0008010864258,2.88983988761902,,1.71282732486725,28.6468143463135,-0.271552234888077,0.272313088178635,1.0,0.997945070266724,26.6567363739014,0.193350970745087,-4.31040000915527,5.11408567428589,-0.410298824310303,312.19199180603,0.727686941623688,18.5795478820801,0.555991590023041,14.8610677719116,25.1950302124023,0.792209148406982,9.33333301544189,0.89466255903244,0.434377789497375,0.0408133342862129
+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%2C1-5H3,44.5877075195312,1.0,83.0369110107422,0.0,4.94086647033691,31.9720726013184,2.33266687393188,,1.20343482494354,34.1815376281738,0.608582198619843,0.129076287150383,0.0,0.83614456653595,34.3502769470215,-0.537240862846375,1.38069999217987,4.71486806869507,-0.342661321163177,285.179997444153,0.870923697948456,1.90633249282837,0.518908500671387,13.6243352890015,31.8806495666504,2.28161263465881,4.79500532150269,2.32910418510437,1.25119972229004,0.0495567098259926
+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%2C1-3H3,52.0381393432617,0.0,70.0674057006836,0.0,3.31057119369507,15.9979343414307,2.13542151451111,57.1199989318848,1.35917091369629,26.4578647613525,-0.0486200042068958,0.108093209564686,1.0,0.665517926216125,26.7122039794922,0.0168191213160753,2.12649989128113,4.18398666381836,-0.340600073337555,294.200992584229,0.891906797885895,4.52200222015381,0.518852412700653,13.4061155319214,29.6707000732422,1.01732325553894,5.5,1.24769401550293,0.475062340497971,0.0457730814814568
+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%2C1-4H3,37.4112930297852,1.0,53.432502746582,0.0,4.40957260131836,31.9720726013184,1.98976969718933,,1.13548028469086,33.596019744873,0.528901278972626,0.0915659070014954,0.0,0.719065248966217,33.5159034729004,-0.573728740215302,1.26979994773865,5.34758043289185,-0.342685520648956,275.160997390747,0.908434092998505,1.61239206790924,0.627423346042633,12.5853700637817,21.1862831115723,1.9523332118988,4.89795923233032,1.91710007190704,1.08899080753326,0.0363063886761665
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,34.0903282165527,0.0,72.8244018554688,0.0,1.44579076766968,15.9959211349487,0.800631642341614,45.060001373291,0.400243699550629,15.2689142227173,0.228386446833611,0.155809372663498,0.0,0.178874224424362,13.8272018432617,-0.133871123194695,-0.0271000005304813,2.46556711196899,-0.345571339130402,168.110996246338,0.844190657138824,0.00073441001586616,0.600549399852753,8.7854232788086,20.6819133758545,0.281341820955276,9.91735553741455,0.219351127743721,0.357052594423294,0.0442493967711926
+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%2C3-6H2,68.0979232788086,0.0,129.734512329102,0.890898704528809,1.95212042331696,,1.23621702194214,95.8600006103516,0.820564091205597,21.592321395874,-0.201133251190186,0.258532971143723,2.0,0.435204148292542,19.9338550567627,0.185668662190437,-0.706900000572205,4.86892938613892,,228.11899471283,0.741466999053955,0.499707609415054,0.442012518644333,9.12686347961426,27.8509960174561,0.482632219791412,5.01760005950928,0.582626938819885,0.242897748947144,0.0555010437965393
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,31.1686515808105,0.0,11.1035661697388,0.0,2.80100440979004,31.9733581542969,2.28867197036743,79.9300003051758,1.49891066551208,22.6154937744141,0.0322421565651894,0.0320153273642063,0.0,0.654291927814484,16.3417263031006,-0.00359984207898378,1.90939998626709,1.70013499259949,-0.266621947288513,162.218000411987,0.967984676361084,3.64580845832825,0.574276268482208,6.95313692092896,13.1427536010742,1.08230459690094,1.24099719524384,1.64560723304749,0.723287105560303,0.0378949902951717
+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%2C1-2H2,80.3221588134766,0.0,90.2115631103516,0.0,8.65906715393066,34.9739608764648,6.34332323074341,,4.55907297134399,73.7276840209961,0.220078513026237,0.172926291823387,1.0,3.02201986312866,41.0438079833984,-0.249364987015724,2.16599988937378,2.11462950706482,-0.268806308507919,400.88099193573,0.827073693275452,4.69155597686768,0.521919250488281,13.964129447937,22.478889465332,9.08245372772217,1.27999997138977,15.621696472168,2.58697009086609,0.043089721351862
+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%29,78.6142501831055,0.0,197.036987304688,1.42381393909454,4.45881652832031,31.9720726013184,2.91389632225037,144.960006713867,1.62744808197021,40.2145195007324,0.329416751861572,0.297642439603806,3.0,0.92382663488388,42.0518951416016,-0.195908635854721,-0.492300003767014,5.83845138549805,-0.396377384662628,388.275993347168,0.702357590198517,0.242359295487404,0.447526633739471,15.5755205154419,24.4297962188721,1.5876008272171,6.25,2.12308406829834,1.03127980232239,0.0369034484028816
+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%2C1-4H3,55.1273460388184,1.0,98.8116073608398,0.0,6.5478982925415,31.9720726013184,5.16771030426025,,2.78211879730225,40.7304763793945,0.409922629594803,0.132474035024643,1.0,1.99843728542328,41.3741683959961,-0.496214866638184,0.783999979496002,3.29164910316467,-0.316130459308624,353.210995674133,0.86752599477768,0.6146559715271,0.575447201728821,16.3997764587402,34.1812438964844,2.61995220184326,5.25,4.07311487197876,1.51140880584717,0.0458258613944054
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,41.5478172302246,0.0,86.4178085327148,0.0,2.37295699119568,31.972677230835,0.442390441894531,79.4800033569336,0.196669667959213,20.3966674804688,0.0626395270228386,0.213663697242737,0.0,0.120067939162254,16.0557765960693,0.0446662381291389,1.48800003528595,2.05840134620667,-0.32416495680809,176.15599822998,0.786336302757263,2.21414399147034,0.552888453006744,8.55198383331299,17.1952724456787,1.82388865947723,6.25,1.03849744796753,1.64897918701172,0.0425144471228123
+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%2C1-4H3,47.2539558410645,0.0,90.4190521240234,0.25,3.87813925743103,,2.48185706138611,,1.46216881275177,26.1166439056396,0.284503877162933,0.167296782135963,1.0,0.949123322963715,23.6932239532471,-0.255518347024918,1.30490005016327,1.79731321334839,,240.202997207642,0.832703232765198,1.70276403427124,0.657326638698578,11.1535177230835,18.4625701904297,2.73846316337585,2.55999994277954,2.89687371253967,1.85454320907593,0.0341601520776749
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,0.0,,1.5,0.0,78.9190368652344,0.0,57.2000007629395,0.0,49.5814971923828,0.0483339503407478,,2.0,0.0,26.5859260559082,0.0,-0.840699970722198,,-0.202541187405586,127.90099811554,,0.70677649974823,,2.78045749664307,,0.0,,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%2C1-5H3,37.8262672424316,0.0,4.24114990234375,1.44224953651428,3.35925102233887,,1.82914900779724,80.3099975585938,1.37451136112213,25.1778411865234,-0.068744421005249,0.00639000674709678,4.0,0.86203408241272,23.878604888916,-0.0349917598068714,0.80680000782013,2.39268970489502,,274.170993804932,0.993609964847565,0.650926232337952,0.591068089008331,12.9665775299072,11.5654268264771,2.04905915260315,5.0,2.01285099983215,1.80359256267548,0.0174252633005381
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,45.2085380554199,1.0,89.057258605957,0.0,8.24663734436035,31.9742698669434,4.28214693069458,,2.86309313774109,43.8515243530273,0.404795527458191,0.172690272331238,1.0,2.40738558769226,40.168758392334,-0.377963572740555,2.28909993171692,2.61940336227417,-0.355085611343384,291.251001358032,0.827309727668762,5.2399787902832,0.594304978847504,12.3805389404297,20.0723304748535,4.84628915786743,3.76923084259033,4.73431158065796,2.52608823776245,0.0389221087098122
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,37.7894515991211,0.0,51.4427604675293,0.0,1.44064462184906,15.9982604980469,0.8184415102005,44.4799995422363,0.483134061098099,12.9089260101318,-0.0237864553928375,0.131151422858238,0.0,0.205387279391289,12.494553565979,-0.00238554505631328,-0.790499985218048,2.9438636302948,-0.375904411077499,142.09299659729,0.8688485622406,0.624890267848969,0.55720067024231,6.6258978843689,19.4870624542236,0.428021252155304,2.21453285217285,0.453245371580124,0.210300281643867,0.049681544303894
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,65.7945785522461,0.0,194.372375488281,0.908560276031494,0.421498209238052,15.9987001419067,0.0577350258827209,60.689998626709,0.0,8.32340717315674,-0.142636716365814,0.637330710887909,0.0,0.0,5.99627590179443,0.0,-1.40810000896454,1.05036842823029,-0.417763918638229,84.0299978256226,0.362669259309769,1.98274564743042,0.497947067022324,3.33320450782776,26.3527927398682,0.115470051765442,3.0,0.0258198883384466,0.129099443554878,0.0864086002111435
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,27.7602500915527,0.0,0.0,0.0,2.166836977005,34.9693794250488,1.48893344402313,0.0,0.984832167625427,20.7127532958984,-0.00412112940102816,0.0,0.0,0.444089740514755,15.9517374038696,-0.000300812884233892,2.78430008888245,2.32186579704285,-0.178486093878746,179.584995269775,1.0,7.75232648849487,0.560919761657715,7.83004570007324,11.8423852920532,0.582054376602173,2.47933888435364,0.747986555099487,0.355648905038834,0.0302063915878534
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,18.2425918579102,0.0,7.59872722625732,0.0,2.96736240386963,31.9733581542969,1.64274454116821,,1.30242133140564,21.9754829406738,0.204911604523659,0.0208314657211304,0.0,0.48155152797699,15.0064668655396,-0.139732643961906,1.60210001468658,1.81067276000977,-0.28320986032486,152.203001022339,0.97916853427887,2.56672430038452,0.606947898864746,7.25813055038452,10.1597747802734,1.64162218570709,1.70414197444916,1.45725953578949,0.717130899429321,0.0278524272143841
+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%2C1-2H3,81.2859268188477,0.0,110.264289855957,0.0,4.87599515914917,19.0006103515625,3.37387704849243,68.5500030517578,2.0341055393219,39.4619522094727,0.110706396400928,0.131849989295006,1.0,1.02680778503418,38.6543998718262,0.0960428789258003,3.3092999458313,2.98789834976196,-0.310364037752151,428.28498840332,0.868149995803833,10.9514665603638,0.489803522825241,18.1510906219482,28.9393901824951,1.62817847728729,8.56123638153076,2.15611481666565,0.953950762748718,0.0346046574413776
+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%29,44.9046249389648,0.0,40.5031051635742,0.0,4.52580499649048,34.9688529968262,3.17376780509949,35.8300018310547,1.91517984867096,32.2071990966797,0.16498389840126,0.0644580200314522,0.0,1.04157376289368,28.1147556304932,-0.0706994757056236,1.26779997348785,4.7639946937561,-0.335408717393875,307.67499256134,0.935541987419128,1.60731685161591,0.428210377693176,13.7845706939697,23.9877166748047,1.20494639873505,5.23497915267944,1.55750012397766,0.646476864814758,0.0381748713552952
+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%2C1-3H3,58.2665710449219,0.0,28.1409301757812,0.0,5.83561897277832,34.9688529968262,3.5653920173645,26.2999992370605,2.39987826347351,42.767822265625,0.0362757034599781,0.039030134677887,1.0,1.27447426319122,35.6933670043945,0.0457729212939739,5.16009998321533,3.77748680114746,-0.310693174600601,400.697988510132,0.960969865322113,26.6266326904297,0.629984617233276,17.1422424316406,19.7042350769043,3.09238886833191,5.43751811981201,3.23703503608704,1.81872248649597,0.0273288376629353
+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%29,69.9832000732422,0.0,147.343246459961,0.5,2.50419282913208,34.9698524475098,1.75336956977844,50.189998626709,1.15106785297394,32.3344345092773,-0.00148902332875878,0.305195271968842,1.0,0.612984657287598,20.9000301361084,-0.165257200598717,1.49660003185272,3.31193017959595,-0.327644616365433,237.020994186401,0.694804728031158,2.23981165885925,0.528343200683594,8.87986373901367,25.5839424133301,1.02386450767517,2.24000000953674,1.37711954116821,0.600024223327637,0.0529925785958767
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,61.238597869873,1.0,67.4160842895508,0.0,5.08245897293091,34.9710578918457,2.40399289131165,69.5899963378906,1.7229015827179,53.2398338317871,0.310848027467728,0.115155935287476,0.0,0.954301357269287,36.0421905517578,-0.241101905703545,3.06769990921021,3.1996545791626,-0.312516391277313,313.48499584198,0.884844064712524,9.41078281402588,0.534993886947632,12.3475112915039,28.4239883422852,2.77381730079651,3.49519896507263,2.73961186408997,1.4627867937088,0.048552080988884
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,40.0451698303223,0.0,0.804247736930847,0.5,4.49834871292114,34.969856262207,3.18651390075684,74.3000030517578,2.41595697402954,50.4519729614258,0.250029951334,0.00153825827874243,2.0,1.37274444103241,37.1067924499512,0.0220525972545147,3.56259989738464,3.12164831161499,-0.24310927093029,334.159996032715,0.998461723327637,12.6921186447144,0.504303812980652,13.2579307556152,11.5796756744385,2.97250461578369,4.79500532150269,3.92145895957947,2.69251680374146,0.0221480652689934
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,25.2897872924805,0.0,0.0,0.0,1.88091146945953,12.1501417160034,1.26120591163635,0.0,0.829344630241394,12.0,0.0,0.0,0.0,0.320750147104263,13.0,0.0,2.41560006141663,2.21358418464661,-0.207649797201157,144.131996154785,1.0,5.83512353897095,0.561147511005402,6.77350282669067,13.9891424179077,0.38490018248558,2.25,0.5,0.16666667163372,0.0330391302704811
+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,63.9892311096191,0.0,85.5451049804688,0.5,4.74743032455444,34.9720077514648,3.12286019325256,42.5200004577637,2.29146075248718,57.5277061462402,-0.0105730900540948,0.151994347572327,2.0,1.36948323249817,36.2593193054199,-0.0523757971823215,2.96280002593994,2.27727937698364,-0.218712121248245,350.008993148804,0.848005652427673,8.77818393707275,0.559004247188568,12.6832818984985,15.0639219284058,2.61526226997375,3.19113564491272,3.14166283607483,1.2711638212204,0.0267651937901974
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,55.1501998901367,0.0,88.4161987304688,0.0,0.566941738128662,14.1031160354614,0.309359222650528,59.939998626709,0.0441941730678082,7.43995237350464,0.0580769814550877,0.277183800935745,0.0,0.0,7.19091415405273,-0.0119623141363263,-0.884400010108948,1.26318860054016,-0.319627285003662,80.0499992370605,0.722816228866577,0.782163381576538,0.472337663173676,3.20710682868958,28.69775390625,0.0754441767930984,0.979591846466064,0.0662912577390671,0.0625,0.0899671390652657
+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%2C1-4H3,47.8553123474121,0.0,64.3017730712891,0.200000002980232,4.0768575668335,15.9969310760498,2.85160541534424,46.6100006103516,1.75979053974152,26.6833953857422,0.0442177765071392,0.0995840206742287,2.0,0.862528026103973,26.8269233703613,0.105088397860527,2.36260008811951,4.74719190597534,-0.317828595638275,302.223992347717,0.90041595697403,5.58187866210938,0.437660604715347,14.5752172470093,22.3327293395996,1.55912888050079,5.25,2.27691268920898,0.768739402294159,0.0345866493880749
+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%2C1-5H3,30.3703002929688,0.0,20.5660839080811,0.0,3.91461849212646,31.9720726013184,3.3371479511261,,2.27676701545715,28.9821853637695,0.348924964666367,0.0339662581682205,1.0,1.34954237937927,27.0011444091797,-0.321390956640244,2.56389999389648,3.71087574958801,-0.261359572410583,282.26299571991,0.96603375673294,6.57358312606812,0.479093760251999,14.1458425521851,17.7066383361816,1.69068372249603,4.48753452301025,3.02158188819885,1.81046080589294,0.029243690893054
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,52.3529205322266,1.0,104.083763122559,0.16666667163372,3.01976370811462,34.9688529968262,1.50707244873047,74.879997253418,0.703836143016815,35.5955009460449,0.554194211959839,0.190354615449905,2.0,0.260260671377182,30.5196666717529,-0.275440156459808,1.00569999217987,2.82047343254089,-0.319395214319229,280.538994789124,0.809645414352417,1.01143252849579,0.570790827274323,12.2077178955078,23.9633598327637,1.36288523674011,5.26748991012573,1.47910904884338,0.583911240100861,0.043825626373291
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,32.2686004638672,,0.0,1.44224953651428,1.60023438930511,16.0169982910156,0.908044517040253,68.2799987792969,0.545857548713684,16.8178520202637,-0.00726375402882695,0.0,,0.23871710896492,15.5462341308594,-0.00685753207653761,0.548799991607666,2.39909482002258,-0.275286048650742,176.086996078491,1.0,0.301181435585022,0.521313905715942,6.75947093963623,7.75814199447632,0.642356038093567,2.72108840942383,0.643627762794495,0.357958495616913,0.0197377298027277
+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%2C2H3,58.8973541259766,0.0,88.2424621582031,0.25,3.0411159992218,34.9698524475098,2.11012005805969,,1.15123641490936,36.1089019775391,0.205278247594833,0.157979279756546,2.0,0.687051653862,24.7303981781006,-0.179456248879433,2.34859991073608,2.16404747962952,-0.349143147468567,277.041993141174,0.842020690441132,5.51592206954956,0.588421761989594,10.9562530517578,14.9251155853271,1.50785207748413,2.65927982330322,2.03949403762817,1.01448941230774,0.0267202332615852
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,47.6247825622559,0.0,102.542419433594,0.200000002980232,1.73768270015717,15.9992876052856,1.05902874469757,52.5999984741211,0.636608183383942,17.0978755950928,0.231138527393341,0.230027005076408,2.0,0.255171269178391,15.9925518035889,-0.0625985562801361,1.03460001945496,3.26239967346191,-0.346024066209793,184.105995178223,0.76997298002243,1.07039713859558,0.45101073384285,7.9423942565918,15.7966995239258,0.529799103736877,2.99432897567749,0.661310255527496,0.227670907974243,0.035435751080513
+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%2C1-4H3,47.0122261047363,0.0,103.869071960449,0.57235711812973,5.32120132446289,15.9979362487793,3.65830731391907,,2.60080742835999,27.4578647613525,0.391086637973785,0.157155781984329,3.0,1.26147377490997,28.1590156555176,-0.524561107158661,0.97630000114441,3.6732223033905,-0.298735082149506,306.211992263794,0.842844247817993,0.953161716461182,0.562868893146515,14.8477916717529,18.3779468536377,2.71335363388062,3.48559665679932,3.20906567573547,1.77415037155151,0.0278061665594578
+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%2C1-2H3,42.9652519226074,,86.9006729125977,0.200000002980232,2.82898664474487,15.9979305267334,1.61302578449249,52.5999984741211,0.969862282276154,23.0978755950928,0.193818584084511,0.159247040748596,,0.51934140920639,21.9925518035889,-0.032525472342968,-0.196199998259544,4.05550718307495,-0.312769204378128,256.171993255615,0.840752959251404,0.0384944416582584,0.503902792930603,12.1850347518921,16.936466217041,0.505391359329224,6.54934597015381,0.659422278404236,0.227670907974243,0.031036376953125
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,15.7929525375366,,0.0,0.0,1.46623921394348,12.1500968933105,0.837939083576202,0.0,0.478822350502014,9.0,-0.000321628234814852,0.0,,0.165337100625038,9.0,-7.63912903494202e-05,1.78069996833801,1.42937791347504,-0.209916934370995,108.098997116089,1.0,3.17089247703552,0.555426597595215,5.96410179138184,11.1113405227661,0.636894524097443,2.0,0.51089733839035,0.38490018248558,0.0320686958730221
+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%2C1-2H3,54.3469390869141,1.0,75.7802581787109,0.25,9.11801624298096,34.9688529968262,8.16128063201904,,5.38505029678345,52.0765380859375,0.348392695188522,0.113818727433681,2.0,3.0725269317627,46.0888442993164,-0.323000848293304,3.20600008964539,3.70980000495911,-0.349189281463623,376.71799659729,0.88618129491806,10.2784357070923,0.541366636753082,16.0133018493652,19.1990852355957,4.62140369415283,4.15879011154175,8.11710739135742,2.71467137336731,0.0288362111896276
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,67.3592910766602,,58.0433311462402,0.0,3.44343066215515,34.9729766845703,1.72171533107758,20.2299995422363,0.860857665538788,51.3382377624512,-0.111216224730015,0.125486448407173,,0.383553832769394,22.0907783508301,-0.0553342513740063,2.68379998207092,2.64125227928162,-0.356198877096176,265.329993247986,0.874513566493988,7.20278263092041,0.489685505628586,9.11668109893799,16.154333114624,2.30384564399719,1.5625,2.87501883506775,0.764585077762604,0.0349247679114342
+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%2C1H3,64.737907409668,0.0,49.3120727539062,0.0,4.68397998809814,34.9688529968262,3.18412828445435,,2.14270162582397,41.1094207763672,0.0709676966071129,0.057377252727747,1.0,1.32538497447968,32.9799423217773,-0.0253239423036575,1.0974999666214,3.54245185852051,-0.266990154981613,355.740993499756,0.94262272119522,1.20450627803802,0.616965055465698,15.9834108352661,28.8979034423828,0.696404218673706,8.04432106018066,0.91174066066742,0.446607679128647,0.0336242653429508
+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%2C1-3H3,34.2197303771973,0.0,34.3550109863281,0.0,3.47625875473022,15.9959239959717,2.33170771598816,29.5400009155273,1.35410368442535,21.9089260101318,-0.0768917500972748,0.0575064308941364,1.0,0.606803238391876,22.4948310852051,0.173260554671288,1.31169998645782,2.60248303413391,-0.332817196846008,250.191993713379,0.942493557929993,1.72055685520172,0.541794955730438,12.2967262268066,18.3748836517334,1.15595817565918,4.02337455749512,1.55945336818695,0.496786832809448,0.0307574942708015
+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%2C1-2H3,66.2344284057617,0.0,91.5099029541016,0.0,4.69231748580933,34.9688529968262,3.0910267829895,,2.1231734752655,38.1706161499023,-0.0707837417721748,0.13825848698616,1.0,1.13411295413971,33.7749366760254,0.278423577547073,1.21010005474091,6.04788780212402,-0.378121942281723,365.686990737915,0.861741483211517,1.46434199810028,0.385327041149139,16.1613292694092,25.2402305603027,1.4532151222229,5.75778532028198,1.782719373703,0.710176825523376,0.0381344109773636
+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%2C1-4H3,38.8959655761719,0.0,29.9817733764648,0.0,3.4034059047699,34.9693794250488,2.44951915740967,29.5400009155273,1.62706816196442,28.6216793060303,-0.0808344781398773,0.0560431443154812,1.0,0.77486264705658,22.446569442749,0.173467963933945,1.38269996643066,3.27590394020081,-0.382300406694412,261.622993469238,0.943956851959229,1.91185927391052,0.440291613340378,12.8283252716064,15.9358358383179,1.34450352191925,4.23140478134155,2.09784436225891,0.613974988460541,0.0297879073768854
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,45.3233528137207,1.0,57.7611846923828,0.0,4.15257549285889,78.91943359375,1.05312252044678,54.5699996948242,0.728197395801544,123.689979553223,0.540416538715363,0.133544847369194,1.0,0.27329483628273,37.9461097717285,-0.281187504529953,2.87529993057251,2.86154270172119,-0.287688881158829,373.727994918823,0.866455137729645,8.26735019683838,0.513417840003967,11.5772085189819,9.28039073944092,5.41833448410034,4.15224933624268,3.47051763534546,3.33353495597839,0.0214564241468906
+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%2C1-2H3,86.3436126708984,0.0,168.230056762695,0.0,5.13575649261475,34.969856262207,3.31092739105225,59.3199996948242,2.31452298164368,48.6109466552734,-0.061634935438633,0.227557823061943,1.0,1.10724103450775,37.3119049072266,0.16561795771122,3.34669995307922,3.63881087303162,-0.307072520256042,416.149989128113,0.772442162036896,11.2004013061523,0.40102019906044,17.2459125518799,25.4887657165527,2.49684023857117,5.82579278945923,2.70376133918762,1.84618031978607,0.0344775952398777
+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%29,67.7149963378906,0.0,135.310836791992,0.696238338947296,3.12200856208801,34.969856262207,2.39520812034607,,1.28845059871674,39.8288803100586,0.399855703115463,0.228324890136719,2.0,0.822535634040833,28.2292327880859,-0.441376090049744,1.11790001392365,2.72560524940491,-0.335412532091141,317.066992759705,0.771675109863281,1.24970042705536,0.543706953525543,12.8896455764771,19.1688804626465,1.27205157279968,4.05000019073486,1.86974239349365,0.995753526687622,0.0323457643389702
+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%2C1-5H3,26.9665679931641,1.0,26.2720928192139,0.0,4.55974721908569,31.9720726013184,3.38412761688232,95.370002746582,1.54264938831329,33.8215484619141,0.413914769887924,0.0432875975966454,0.0,0.986797273159027,33.8517189025879,-0.362432897090912,2.0171000957489,4.80460453033447,-0.309417396783829,283.183997154236,0.956712424755096,4.06869220733643,0.474883526563644,13.7544717788696,18.0543956756592,1.90711963176727,5.47919130325317,2.66581845283508,1.44108521938324,0.0297475904226303
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,23.409595489502,1.0,5.80968856811523,0.0,8.20757389068604,31.9730739593506,5.65989065170288,76.4300003051758,3.38220000267029,32.6803894042969,0.0125428251922131,0.012032856233418,0.0,1.82041966915131,31.7858638763428,-0.0109102427959442,2.14450001716614,2.99864721298218,-0.34125080704689,231.217000007629,0.987967133522034,4.59888029098511,0.512287437915802,11.0003433227539,13.6442794799805,5.49251508712769,3.96000003814697,7.34266519546509,3.39741611480713,0.0282596331089735
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,0.0,,0.0,3.29184412956238,31.9720726013184,2.21097350120544,,1.46519470214844,24.036678314209,-0.0672471523284912,,0.0,0.568450570106506,21.6682167053223,0.0325915552675724,0.391799986362457,,-0.366386115550995,222.203996658325,,0.153507232666016,,9.82838535308838,,0.94354808330536,3.49519896507263,1.20997631549835,0.379690766334534,
+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%29,63.9384346008301,0.0,160.646194458008,0.94494080543518,5.49305438995361,18.9984073638916,3.94646501541138,,2.84948754310608,30.9054145812988,-0.129058614373207,0.245446741580963,2.0,1.86750531196594,32.0737266540527,-0.146106049418449,-0.600399971008301,3.03840184211731,-0.35058930516243,337.224991798401,0.754553258419037,0.360480159521103,0.577828168869019,14.9495706558228,19.979606628418,2.15444278717041,3.80580282211304,2.86790466308594,0.95981878042221,0.0305262710899115
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,16.4586944580078,0.0,6.68570184707642,0.0,3.91961240768433,14.0040864944458,3.16491675376892,,2.56391787528992,14.7199764251709,-0.0609587766230106,0.0154491141438484,0.0,1.51187324523926,16.9971122741699,0.0812335163354874,-0.993799984455109,2.68493819236755,-0.276660978794098,172.14599609375,0.984550893306732,0.987638413906097,0.556882560253143,8.96549510955811,13.6973428726196,1.10406935214996,1.64828300476074,1.87841093540192,0.381720691919327,0.031651396304369
+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%2C1-2H3,51.9137878417969,0.0,64.4129104614258,0.333333343267441,4.21947526931763,78.9193344116211,2.61257028579712,46.5299987792969,1.94318199157715,110.83959197998,-0.100788466632366,0.103178270161152,1.0,1.28193199634552,35.6337203979492,0.129028648138046,2.53690004348755,4.7866268157959,-0.371004849672318,411.991991996765,0.896821737289429,6.43586158752441,0.461307406425476,15.3877849578857,19.7861022949219,1.93664383888245,4.30839014053345,2.17081260681152,1.32889437675476,0.0316938906908035
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,48.9230346679688,1.0,127.071968078613,0.16666667163372,1.57733941078186,30.973762512207,0.75281822681427,80.870002746582,0.340150713920593,24.2972278594971,0.666885256767273,0.287825226783752,2.0,0.0879847630858421,24.7335586547852,-0.412969946861267,0.470899999141693,2.62807273864746,-0.319486886262894,211.044996261597,0.712174773216248,0.221746817231178,0.494699418544769,8.69799613952637,18.6562900543213,0.552688717842102,5.48096895217896,0.579788684844971,0.348629206418991,0.0422575585544109
+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%29,52.3657913208008,0.0,110.811172485352,0.0,3.191890001297,15.995924949646,2.08023023605347,88.1999969482422,1.3459450006485,22.6289024353027,0.106714904308319,0.187442094087601,1.0,0.863338470458984,20.6610164642334,-0.029239559546113,-3.40750002861023,5.60416793823242,-0.36618372797966,254.183994293213,0.812557876110077,11.6110563278198,0.501144230365753,12.8791284561157,22.4637088775635,0.109956599771976,19.0588226318359,0.0777510553598404,0.155502110719681,0.037998378276825
+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%2C2-6H3,55.4922256469727,0.0,82.4629364013672,0.16666667163372,4.71444368362427,15.9969291687012,3.07025861740112,43.3699989318848,1.94815766811371,24.3234062194824,0.0566780343651772,0.119177713990211,2.0,0.93906831741333,24.3283672332764,-0.150567620992661,3.76399993896484,3.08830142021179,-0.307410597801208,276.205992698669,0.88082230091095,14.1676959991455,0.523678362369537,14.025710105896,24.4496212005615,2.77576041221619,3.75308632850647,3.13606452941895,1.81525766849518,0.0353352651000023
+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%2C1-2H3,60.9807548522949,0.0,68.177848815918,0.0,3.49682211875916,19.0012607574463,2.00204133987427,57.6500015258789,1.24787724018097,34.963996887207,0.0494445040822029,0.0949009284377098,1.0,0.628140270709991,32.4023704528809,0.0263792183250189,0.368099987506866,7.31224298477173,-0.332377970218658,363.205989837646,0.905099093914032,0.135497614741325,0.608935713768005,14.9542226791382,20.9096069335938,0.878164649009705,8.09951305389404,0.883155941963196,0.572224676609039,0.0291053652763367
+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%29,78.8129806518555,0.0,147.589691162109,1.42381393909454,3.94491815567017,34.9688529968262,2.69532346725464,,1.61581027507782,46.9272727966309,0.595542311668396,0.210998073220253,3.0,0.833499372005463,42.0036354064941,-0.673881828784943,0.809000015258789,4.02977228164673,-0.36176261305809,399.706993103027,0.789001941680908,0.654480993747711,0.547962009906769,15.4249572753906,25.6606636047363,1.43145215511322,6.77953815460205,1.94524192810059,0.854319393634796,0.0366851538419724
+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%29,67.4591751098633,0.0,105.680397033691,1.42381393909454,3.98130059242249,31.9720726013184,2.70116305351257,,1.64937102794647,38.5745086669922,0.756403386592865,0.182875126600266,3.0,0.816033720970154,39.3842658996582,-0.682878851890564,-0.258599996566772,4.50301551818848,-0.381221890449524,366.249994277954,0.817124843597412,0.0668739601969719,0.518508553504944,14.7140941619873,26.77512550354,1.44807934761047,6.26086950302124,1.95552241802216,0.838079810142517,0.0463331416249275
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,35.4156150817871,0.0,24.1215419769287,0.0,2.24942445755005,14.0040864944458,1.58639764785767,38.0499992370605,1.0926661491394,14.7199764251709,-0.0379227101802826,0.0532699599862099,0.0,0.547699630260468,15.498556137085,0.033585824072361,0.353899985551834,3.14193868637085,-0.328825294971466,172.14599609375,0.946730017662048,0.125245213508606,0.528983056545258,8.03301525115967,21.9305324554443,0.559204041957855,2.53439998626709,0.819384932518005,0.227670907974243,0.0484313443303108
+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%2C1H3,65.418815612793,0.0,55.262767791748,0.0,4.49364709854126,19.0004138946533,3.27712106704712,,2.46219682693481,29.640588760376,-0.0114829326048493,0.0854350924491882,1.0,1.35810506343842,28.5760021209717,-0.0509561449289322,2.90359997749329,3.90969157218933,-0.304261177778244,315.20899105072,0.914564907550812,8.43089294433594,0.480549663305283,13.2544221878052,24.6280288696289,1.70571434497833,4.41145849227905,2.31763672828674,0.905696094036102,0.0380744226276875
+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%2C1H3,59.9668426513672,0.0,15.7096729278564,0.5,3.21019530296326,,2.08590865135193,52.5999984741211,1.3685896396637,39.6767501831055,-0.046412356197834,0.0253423061221838,2.0,0.679407715797424,31.2985782623291,0.0102788805961609,1.04019999504089,2.42781758308411,,350.614990234375,0.974657714366913,1.08201599121094,0.554249048233032,13.0192022323608,13.71484375,1.14801645278931,5.49702548980713,1.30554282665253,0.66884708404541,0.0221243146806955
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,82.398193359375,0.0,167.939849853516,0.5,2.13063788414001,34.9710578918457,1.20427596569061,,0.772702872753143,39.8216552734375,-0.126059740781784,0.333588451147079,1.0,0.340672612190247,21.5159511566162,0.185315892100334,1.60689997673035,1.85069048404694,-0.329835563898087,252.439993858337,0.666411519050598,2.58212757110596,0.559747695922852,8.89706134796143,24.5556125640869,1.00232315063477,3.59183669090271,0.980071365833282,0.564293265342712,0.0487762093544006
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,89.4336395263672,0.0,288.866119384766,2.35033822059631,1.4760023355484,16.0007839202881,0.822777032852173,,0.387654721736908,16.6468143463135,-0.218943372368813,0.78824496269226,1.0,0.139851212501526,14.3246440887451,0.0723711773753166,-1.75929999351501,1.39751589298248,-0.393215447664261,168.059995651245,0.2117550522089,3.09513640403748,0.543112874031067,5.96715831756592,29.9989013671875,0.61109459400177,1.85950410366058,0.649395048618317,0.335568726062775,0.0818596631288528
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,45.8219032287598,0.0,103.014526367188,0.5,1.19119846820831,16.0060253143311,0.691772222518921,63.3199996948242,0.355156183242798,11.9089260101318,0.0243179220706224,0.314969748258591,1.0,0.104194834828377,10.8303689956665,-0.0614637583494186,-0.228699997067451,2.4508945941925,-0.331026911735535,130.081996917725,0.685030281543732,0.0523036904633045,0.559618651866913,5.24221324920654,17.2186660766602,0.373803436756134,1.99111115932465,0.38775846362114,0.20114566385746,0.0526465475559235
+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%2C1H3,52.4311027526855,0.0,0.0,1.44224953651428,3.48698663711548,,2.42873668670654,71.5199966430664,1.75879836082458,32.6839714050293,0.0224138014018536,0.0,4.0,1.10155487060547,29.7901458740234,0.0936954021453857,1.00969994068146,3.84795570373535,,331.164991378784,1.0,1.01949405670166,0.403466612100601,12.8761119842529,11.9168338775635,1.214390873909,5.25,1.68843078613281,0.792937934398651,0.0179451312869787
+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%29,76.8905715942383,0.0,130.943222045898,0.5,2.09870171546936,34.970157623291,1.11214649677277,,0.595783889293671,34.9709358215332,-0.140970304608345,0.299039959907532,1.0,0.308638602495193,21.312183380127,0.109528243541718,0.309899985790253,2.01973438262939,-0.329860895872116,249.991993904114,0.700960040092468,0.0960380136966705,0.57121741771698,8.64113235473633,18.967529296875,1.02563977241516,3.22560000419617,1.10239863395691,0.508093118667603,0.0433168597519398
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,33.9657745361328,,20.9406776428223,0.0,1.12198138237,34.9688529968262,0.588768482208252,26.0200004577637,0.440440118312836,16.0727424621582,-0.00201437715440989,0.0599897131323814,,0.095069095492363,10.1179227828979,-0.0010634494246915,0.575399994850159,1.85314762592316,-0.302465289831161,121.525997161865,0.94001030921936,0.33108514547348,0.476951628923416,5.0206446647644,16.3218841552734,0.329329013824463,1.79999995231628,0.259733587503433,0.285207271575928,0.0467580445110798
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,13.7983531951904,0.0,0.0,0.0,6.42857122421265,126.907501220703,0.0,0.0,0.0,448.554656982422,-0.00715739000588655,0.0,0.0,0.0,43.2636795043945,0.00477159349247813,3.35560011863708,1.43325877189636,-0.104324869811535,531.637996673584,1.0,11.2600517272949,0.738990128040314,11.1418514251709,1.59886407852173,16.2994041442871,3.0,0.0,3.21428561210632,0.0042482097633183
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,42.9731178283691,0.0,63.0423889160156,0.0,2.53556561470032,15.9969234466553,1.56783843040466,,0.912188827991486,17.3234062194824,-0.0797488838434219,0.112738326191902,1.0,0.44832056760788,17.6604595184326,0.128975421190262,1.3128000497818,1.34012496471405,-0.349864095449448,192.128994941711,0.887261688709259,1.72344386577606,0.534233093261719,8.89595317840576,17.2970294952393,1.10687875747681,2.24000000953674,1.29663181304932,0.613547742366791,0.0309321749955416
+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%2C1-3H3,104.460876464844,0.0,263.441284179688,5.04098844528198,7.00558853149414,,5.48943710327148,181.619995117188,4.17581415176392,38.9157295227051,-0.084120087325573,0.404272198677063,3.0,2.8578634262085,38.321475982666,-0.253435164690018,-3.39549994468689,3.03789210319519,,420.247989654541,0.595727801322937,11.5294198989868,0.434723198413849,17.6565856933594,34.6532211303711,4.17410087585449,3.37035131454468,6.37066555023193,1.87493407726288,0.0531782023608685
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,0.0,,0.5,0.803438544273376,30.9745693206787,0.370425850152969,70.0,0.0,13.9738206863403,0.191814437508583,,1.0,0.0,12.6378469467163,-0.0394734553992748,0.24549999833107,,-0.342293620109558,102.992999076843,,0.0602702498435974,,4.47081708908081,,0.079056940972805,5.33333349227905,0.079056940972805,0.111803397536278,
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,23.7863330841064,0.0,28.3963565826416,0.0,2.30688452720642,31.9720706939697,1.6610734462738,45.6100006103516,1.05626559257507,19.2622108459473,0.14406281709671,0.0567124038934708,1.0,0.499101728200912,15.1702184677124,-0.0693128257989883,0.376700013875961,3.69869017601013,-0.267496883869171,170.171998023987,0.94328761100769,0.141902893781662,0.462878823280334,9.11574077606201,11.6498918533325,0.577858865261078,5.32544374465942,0.871702790260315,0.223606795072556,0.0232668351382017
+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%2C1-4H3,48.5055122375488,0.0,0.0,1.44224953651428,3.16128253936768,,2.42342233657837,71.5199966430664,1.3601850271225,31.6839733123779,0.00787213258445263,0.0,4.0,0.729861319065094,27.7901458740234,0.0899641513824463,1.12249994277954,2.56406879425049,,319.153991699219,1.0,1.2600063085556,0.423740535974503,12.9179286956787,8.77886390686035,1.78220582008362,4.9886622428894,2.66484522819519,1.06794381141663,0.0143371839076281
+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,50.9533081054688,0.0,0.0,0.0,3.8926100730896,34.9729804992676,2.88878059387207,0.0,1.95020616054535,57.5637664794922,-0.0154476864263415,0.0,0.0,1.02205514907837,29.7586860656738,0.012772997841239,4.80690002441406,2.25010180473328,-0.144389227032661,345.418991088867,1.0,23.1062870025635,0.488734126091003,13.3656196594238,12.4180469512939,2.37673115730286,3.98615908622742,3.64608716964722,2.48497605323792,0.0222950931638479
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,40.2810440063477,0.0,34.9575386047363,0.94494080543518,3.21429538726807,31.9748306274414,2.48804807662964,,1.39613258838654,25.1711368560791,0.276938706636429,0.0795208737254143,3.0,0.823575437068939,27.1703758239746,-0.261385858058929,-0.758099973201752,1.99734079837799,-0.273743838071823,228.187996864319,0.920479118824005,0.574715614318848,0.567252159118652,9.42581939697266,14.1906690597534,1.65964698791504,2.20415234565735,2.54656839370728,0.855325043201447,0.0322807133197784
+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%2C1-4H3,53.8779373168945,0.0,86.8639297485352,0.0,4.76929140090942,15.9969320297241,3.09532594680786,35.5299987792969,2.11736416816711,28.3234062194824,0.0654188469052315,0.118906587362289,1.0,0.959482610225677,29.6604595184326,-0.0492792539298534,3.67880010604858,3.10088753700256,-0.311301827430725,324.249991416931,0.881093382835388,13.5335693359375,0.501408517360687,15.8600549697876,27.7917022705078,2.22246408462524,5.51770114898682,2.40153884887695,1.68096351623535,0.038043599575758
+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%29,48.8180389404297,0.0,93.7652893066406,0.0,1.9336199760437,15.995922088623,1.29321253299713,,0.795491576194763,16.6289024353027,0.360863924026489,0.21371166408062,0.0,0.39181986451149,16.99338722229,-0.295625060796738,0.995999991893768,1.84813702106476,-0.32576185464859,182.11799621582,0.786288321018219,0.992016017436981,0.587241291999817,7.6894268989563,25.6894435882568,0.483388423919678,2.53439998626709,0.637202382087708,0.249712124466896,0.058551874011755
+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%29,75.8933410644531,0.0,96.0370407104492,0.94494080543518,3.91054916381836,34.9693794250488,2.6632125377655,,1.45293772220612,41.7383232116699,0.618896842002869,0.145772740244865,2.0,0.72405070066452,37.339729309082,-0.718420326709747,0.29449999332428,2.89619183540344,-0.352498441934586,345.682994842529,0.854227244853973,0.0867302492260933,0.575583219528198,13.5314903259277,27.4814910888672,1.56691825389862,5.5,2.12365484237671,0.887907803058624,0.0417136177420616
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,48.8239860534668,0.0,119.95531463623,0.16666667163372,1.54028749465942,15.996922492981,0.875606000423431,46.5299987792969,0.562857329845428,15.3234071731567,0.0776524692773819,0.256534099578857,1.0,0.239338234066963,14.3283681869507,-0.00718582887202501,0.328500002622604,1.62013173103333,-0.360452473163605,168.106995582581,0.743465900421143,0.107912249863148,0.596919357776642,7.48732471466064,23.2638454437256,0.327908039093018,3.70370364189148,0.329024136066437,0.199535593390465,0.0497516058385372
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,59.8667755126953,0.0,74.8477935791016,0.0,0.0,34.9710578918457,0.0,0.0,0.0,29.6403045654297,0.0624099485576153,0.203269436955452,0.0,0.0,10.4369974136353,0.0,3.29780006408691,0.827680468559265,-0.168993905186653,137.36799621582,0.796730577945709,10.8754844665527,0.400010496377945,4.27964496612549,31.2099933624268,0.0,,0.0,1.4578629732132,0.0847591906785965
+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%29,48.2861633300781,0.0,58.5796928405762,0.0,1.80258059501648,19.0012550354004,0.967251718044281,35.8300018310547,0.630167424678802,22.0005779266357,0.24727563560009,0.127326384186745,0.0,0.270296722650528,18.9083728790283,-0.0835680961608887,1.98919999599457,2.28128528594971,-0.335421353578568,221.116993904114,0.872673630714417,3.95691657066345,0.641086578369141,8.7849349975586,16.0426025390625,0.73736035823822,4.42361116409302,0.559092283248901,0.560337424278259,0.0348695367574692
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,26.9598426818848,1.0,44.295295715332,0.0,5.16705656051636,31.9730739593506,3.89250564575195,86.7099990844727,2.96262621879578,32.4548568725586,0.2088283598423,0.0953172892332077,1.0,1.43813097476959,32.3120613098145,-0.118126168847084,0.920199990272522,3.701984167099,-0.310874938964844,223.194000244141,0.904682695865631,0.846768021583557,0.527321457862854,10.4726762771606,10.7445650100708,1.8405876159668,6.12244892120361,2.75828766822815,1.09599328041077,0.023120803758502
+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,69.7932662963867,0.0,116.640106201172,0.0,3.23851728439331,18.9994087219238,2.42321848869324,,1.42742276191711,23.2730026245117,0.274719446897507,0.210147112607956,0.0,0.812174081802368,22.9904937744141,-0.10408503562212,1.23249995708466,2.41617774963379,-0.314658999443054,242.139993667603,0.789852857589722,1.51905620098114,0.595258414745331,9.32060432434082,23.6633796691895,1.15677285194397,2.40000009536743,1.69709599018097,0.55030745267868,0.042633630335331
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,47.5351104736328,1.0,127.224594116211,0.25,2.13226652145386,31.9726791381836,1.02398812770844,94.0,0.354670852422714,24.4615612030029,0.349547892808914,0.321969836950302,1.0,0.0,24.2630100250244,-0.282145082950592,-0.0861999988555908,1.8970068693161,-0.348336189985275,173.08899974823,0.67803019285202,0.0074304398149252,0.646952390670776,7.10682487487793,14.4819898605347,1.01645171642303,3.70247936248779,1.08075726032257,0.587174296379089,0.0366498604416847
+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%29,86.375473022461,0.0,134.734146118164,1.62865054607391,3.17750811576843,34.9688529968262,2.01516962051392,80.6699981689453,1.30798602104187,40.4512176513672,0.0776693597435951,0.232054114341736,3.0,0.613401293754578,31.2985782623291,0.0330509319901466,-0.986199975013733,2.30373597145081,-0.35851177573204,354.602990150452,0.767945885658264,0.972590446472168,0.556563258171082,12.2593088150024,20.5465145111084,1.24337410926819,5.25,1.37565720081329,0.727733850479126,0.0353874899446964
+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%29,41.9198684692383,,75.416877746582,0.0,2.14216327667236,15.995922088623,1.42868208885193,41.8199996948242,0.969816863536835,16.9089260101318,0.199997544288635,0.159357875585556,0.0,0.464180260896683,17.3286457061768,-0.0879223123192787,1.73619997501373,3.15498352050781,-0.325481712818146,190.136995315552,0.840642154216766,3.01439046859741,0.504502236843109,8.3441276550293,19.7376098632812,0.570337891578674,2.76543211936951,0.765579283237457,0.255252510309219,0.041706096380949
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,23.1267738342285,,0.0,0.0,0.985086858272552,34.9688529968262,0.560145676136017,0.0,0.31843826174736,14.7127532958984,-0.0041178073734045,0.0,,0.0727392956614494,8.95173740386963,-0.000310150673612952,1.77209997177124,2.03521180152893,-0.199085682630539,107.518997192383,1.0,3.14033842086792,0.444291889667511,4.5206446647644,9.27934169769287,0.218217894434929,1.5,0.188982233405113,0.188982233405113,0.0303737428039312
+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%29,50.6437072753906,0.0,122.386558532715,0.409913837909698,10.211859703064,15.9969329833984,8.7630443572998,57.5299987792969,7.03657674789429,29.3234062194824,-0.0112868472933769,0.208968997001648,1.0,5.27171230316162,30.9962768554688,-0.00525162275880575,0.873000025749207,3.57300472259521,-0.392544031143188,336.260991096497,0.791031002998352,0.762129008769989,0.511137962341309,17.6223011016846,18.6943874359131,6.48212814331055,3.33615493774414,11.4271841049194,2.44885730743408,0.0319197401404381
+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%2C1-2H3,57.9660453796387,0.0,60.232421875,0.0,4.47845315933228,34.9688529968262,2.99605178833008,,1.93850481510162,38.8905944824219,0.0666452944278717,0.0854233056306839,1.0,1.08461558818817,34.6886711120605,0.138980746269226,1.35889995098114,3.34667325019836,-0.356752663850784,369.678991317749,0.914576709270477,1.84660923480988,0.490021258592606,15.9787864685059,28.4911479949951,1.32937717437744,5.75778532028198,1.67420542240143,0.675431251525879,0.0404069423675537
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,48.998649597168,1.0,75.6458358764648,0.333333343267441,2.31156826019287,34.9710578918457,1.21872746944427,65.5699996948242,0.538121998310089,43.8865509033203,0.00805314723402262,0.190039351582527,1.0,0.0,26.7360820770264,-0.225631818175316,1.23819994926453,2.22526574134827,-0.37572768330574,249.372995376587,0.809960663318634,1.5331392288208,0.55701607465744,8.82214546203613,11.7591876983643,2.17930173873901,2.77777767181396,2.579829454422,2.16845107078552,0.0295417234301567
+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%29,62.3957939147949,0.0,138.140472412109,0.16666667163372,3.08841872215271,15.9969310760498,2.01892852783203,,1.29169356822968,24.7633590698242,0.566846787929535,0.218183860182762,0.0,0.744679570198059,24.8240356445312,-0.520853102207184,0.604600012302399,5.33748865127563,-0.335649520158768,272.178994178772,0.781816124916077,0.365541160106659,0.475981473922729,12.1523876190186,31.6292533874512,0.781716525554657,4.48753452301025,1.13643515110016,0.34454944729805,0.0499563403427601
+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%2C1H3,58.6639213562012,0.0,0.0,1.44224953651428,3.12361669540405,,2.28157877922058,71.5199966430664,1.5752956867218,39.3967247009277,-0.0224957801401615,0.0,4.0,0.927684962749481,29.7418823242188,0.163731664419174,1.56050002574921,2.44083213806152,,342.595991134644,1.0,2.4351601600647,0.457178920507431,12.7255487442017,9.7182502746582,1.13761103153229,5.5,1.60648703575134,0.588813781738281,0.0163868237286806
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,20.8127956390381,0.0,18.4961261749268,0.0,1.88237142562866,14.0030784606934,0.982852399349213,26.0200004577637,0.630813658237457,10.3599882125854,-0.00169519090559334,0.0518336184322834,0.0,0.205973982810974,10.1661853790283,0.000671955232974142,1.54589998722076,2.67371153831482,-0.302248537540436,122.105997085571,0.948166370391846,2.38980674743652,0.659164190292358,6.73205089569092,12.4518747329712,1.01162731647491,1.75,0.882540822029114,0.516346037387848,0.0348951853811741
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,62.5925102233887,0.0,74.8477935791016,0.0,0.0,34.9701538085938,0.0,0.0,0.0,23.4295959472656,0.0760045647621155,0.219263821840286,0.0,0.0,9.06704521179199,0.0,3.01099991798401,0.726821482181549,-0.160444676876068,120.912996292114,0.780736148357391,9.06612110137939,0.400000005960464,3.52371573448181,34.5461845397949,0.0,,0.0,0.647939085960388,0.101201772689819
+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,60.491382598877,0.0,94.5439224243164,0.0,4.08555698394775,34.970157623291,2.80778479576111,,1.93493592739105,38.9199523925781,0.104362353682518,0.176224961876869,0.0,1.02913534641266,28.9003086090088,-0.178412735462189,0.889299988746643,4.58264636993408,-0.375481575727463,319.1059923172,0.823775053024292,0.790854513645172,0.406771689653397,12.960280418396,23.5972156524658,1.76092565059662,3.44047069549561,2.47250819206238,0.821686208248138,0.0439839847385883
+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%2C1-2H3,36.9182052612305,0.0,43.9856834411621,0.0,3.02722191810608,34.9688529968262,1.79151511192322,,1.13378620147705,25.6216793060303,-0.0664209350943565,0.0935356169939041,1.0,0.570277631282806,20.5017585754395,-0.0134287076070905,1.72500002384186,1.71599566936493,-0.352608799934387,225.589994430542,0.906464397907257,2.97562503814697,0.595807790756226,10.1212186813354,13.5584335327148,1.69994032382965,2.6514048576355,1.79290997982025,1.33302557468414,0.0288320276886225
+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%29,62.9228439331055,0.0,173.262969970703,0.94494080543518,6.15674209594727,18.9984073638916,4.78015518188477,,3.37702131271362,30.9054145812988,-0.124323338270187,0.282900810241699,2.0,2.20120310783386,33.0737266540527,-0.154291987419128,-1.26279997825623,3.57597827911377,-0.35058867931366,337.224991798401,0.717099189758301,1.5946638584137,0.642555117607117,14.6900577545166,22.4245643615723,2.77030611038208,2.9512140750885,3.90453624725342,1.22196161746979,0.0366144403815269
+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%2C1-2H3,33.1558685302734,0.0,7.59872722625732,0.0,3.7508020401001,14.0040912628174,2.5759642124176,,1.72290027141571,19.7199764251709,-0.0586581453680992,0.0128734828904271,0.0,0.924260079860687,22.0247287750244,0.0335275791585445,2.61719989776611,2.6763608455658,-0.228770405054092,232.200994491577,0.987126529216766,6.84973573684692,0.512872457504272,11.3226308822632,21.9862518310547,1.39080572128296,2.88000011444092,1.92098355293274,0.534113764762878,0.0372482948005199
+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%2C1H3,68.4231491088867,0.0,194.583648681641,1.43247032165527,1.74266445636749,15.998927116394,1.00013327598572,86.9899978637695,0.605089843273163,18.8723449707031,0.0160555709153414,0.445437699556351,1.0,0.284876465797424,16.9925518035889,0.0289557874202728,-0.797699987888336,2.39588069915771,-0.358670502901077,200.104994773865,0.554562330245972,0.636325299739838,0.633812963962555,8.22705173492432,23.6414070129395,0.530334234237671,3.5,0.55855268239975,0.310001134872437,0.0541195198893547
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,36.0461349487305,1.0,25.3732376098633,0.5,4.15885210037231,,1.84313929080963,103.730003356934,1.06243455410004,32.0105018615723,0.346277505159378,0.0539181753993034,2.0,0.536446928977966,31.4600963592529,-0.249108284711838,0.958400011062622,2.67807078361511,,253.130997657776,0.946081817150116,0.918530583381653,0.564497172832489,10.3642416000366,16.1208992004395,1.95733618736267,4.07679986953735,1.89544641971588,1.09271574020386,0.0342569425702095
+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%2C1-2H3,79.989128112793,0.0,94.4409866333008,0.0,3.28975582122803,34.9688529968262,1.97649586200714,,1.22076666355133,40.6767501831055,0.020424934104085,0.120219744741917,1.0,0.569334506988525,32.3541069030762,0.105499461293221,2.28889989852905,3.5645067691803,-0.33238160610199,362.62598991394,0.879780232906342,5.23906326293945,0.598283767700195,13.8894453048706,24.6749782562256,1.1477210521698,6.28231477737427,1.19445610046387,0.728827059268951,0.0314102992415428
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,63.9165077209473,0.0,104.14720916748,0.142857149243355,3.74773645401001,34.9720077514648,2.35550689697266,52.5999984741211,1.4594361782074,51.9488906860352,0.249956741929054,0.218550175428391,2.0,0.593032777309418,27.7995014190674,-0.36782830953598,2.50939989089966,1.56814205646515,-0.316024452447891,325.917991638184,0.781449854373932,6.29708814620972,0.577430248260498,12.1685667037964,10.090277671814,2.17047929763794,2.96296286582947,3.04640102386475,0.775280058383942,0.0211741831153631
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,59.790771484375,0.0,133.739044189453,0.16666667163372,1.50112199783325,15.9959192276001,0.832553684711456,66.4800033569336,0.497930467128754,12.9089260101318,-0.0663744285702705,0.347330123186111,0.0,0.210006877779961,11.8303689956665,0.0383387245237827,-0.604300022125244,1.31474304199219,-0.38659006357193,142.09299659729,0.652669906616211,0.365178495645523,0.521785259246826,6.06563568115234,24.5321826934814,0.466365814208984,2.5,0.444766581058502,0.262047737836838,0.0637118816375732
+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%2C10-11H2,44.9130897521973,0.0,44.9681282043457,0.0,2.63228487968445,15.9977884292603,1.72765398025513,,1.16826987266541,18.5489387512207,-0.0858616009354591,0.0879849195480347,0.0,0.582435548305511,20.3283672332764,0.0801350101828575,1.63339996337891,4.53272914886475,-0.391415148973465,212.162994384766,0.912015080451965,2.66799545288086,0.587531268596649,9.50421237945557,20.8257007598877,0.569417059421539,3.26326751708984,0.771231472492218,0.332278817892075,0.0407476983964443
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,32.2011451721191,0.0,18.3488655090332,0.5,1.47363948822021,15.9959201812744,0.74143785238266,60.1599998474121,0.479971617460251,13.2689142227173,-0.00794222764670849,0.049009695649147,2.0,0.19537553191185,12.439302444458,-0.027372021228075,-0.154499992728233,2.28936553001404,-0.322605133056641,144.088996887207,0.950990319252014,0.023870250210166,0.512897968292236,6.07311105728149,12.9698791503906,0.607304692268372,2.21453285217285,0.487679213285446,0.33947429060936,0.0346424616873264
+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%2C1-2H3,51.0756568908691,1.0,90.8584365844727,0.0,8.13221454620361,34.9688529968262,6.14553833007812,,3.69557547569275,50.0765380859375,0.441799938678741,0.151300385594368,1.0,2.51648759841919,44.4209365844727,-0.365675359964371,2.86400008201599,3.92258596420288,-0.322591662406921,352.695997238159,0.848699629306793,8.20249557495117,0.490301907062531,14.8586015701294,16.282564163208,4.10390710830688,4.26035499572754,5.87103366851807,2.61967253684998,0.027114249765873
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,49.3393783569336,0.0,125.716278076172,0.16666667163372,1.28840231895447,15.9969205856323,0.715364038944244,46.5299987792969,0.431162893772125,13.3234071731567,0.0962759256362915,0.331101775169373,1.0,0.156356409192085,12.3283681869507,-0.022533169016242,0.655900001525879,1.54696917533875,-0.360448181629181,144.08499622345,0.668898224830627,0.430204808712006,0.547521710395813,6.07311105728149,22.3704032897949,0.340111911296844,2.5,0.332247048616409,0.199535593390465,0.0589174292981625
+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%29,38.569465637207,1.0,54.6803512573242,0.0,5.10747289657593,31.9720726013184,4.45813608169556,98.6900024414062,1.91632831096649,37.2360305786133,0.287029683589935,0.0831473544239998,1.0,1.23023462295532,36.5895004272461,-0.253193527460098,1.38370001316071,4.23596906661987,-0.317920565605164,321.208995819092,0.916852653026581,1.91462564468384,0.622092425823212,15.370587348938,19.5175552368164,2.24464058876038,6.97887992858887,4.13768196105957,1.75362348556519,0.029678538441658
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,32.2686538696289,0.0,65.9552917480469,0.0,2.28188681602478,15.9959239959717,1.06164133548737,,0.74420577287674,19.9888896942139,0.569532632827759,0.123665146529675,1.0,0.418345719575882,19.6581287384033,-0.482667744159698,0.662400007247925,4.82265090942383,-0.291318774223328,220.146995544434,0.876334846019745,0.43877375125885,0.550982534885406,11.1053504943848,16.866096496582,1.23545789718628,4.0,0.925720572471619,0.811649680137634,0.0316236652433872
+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%2C1H3,59.5284996032715,0.0,113.945411682129,1.18558597564697,5.9690318107605,16.0008087158203,3.95050001144409,,2.46282744407654,34.6468124389648,-0.271552234888077,0.155650928616524,1.0,1.52827513217926,32.6567344665527,0.193350970745087,-6.03840017318726,4.31369400024414,-0.410305976867676,384.257989883423,0.844349086284637,36.4622764587402,0.501382827758789,19.1037082672119,24.1484375,0.792209148406982,13.9171600341797,0.89466255903244,0.434377789497375,0.0329870842397213
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,27.3677425384521,0.0,20.954553604126,0.5,1.38297247886658,15.9959201812744,0.65975022315979,63.6399993896484,0.252809941768646,12.6289024353027,-0.0305178519338369,0.0644091591238976,2.0,0.0864295363426208,12.1040439605713,0.0779091194272041,0.0841000005602837,2.27213001251221,-0.293507546186447,134.073997497559,0.935590863227844,0.0070728100836277,0.470876604318619,5.73548746109009,12.4490804672241,0.681834280490875,1.55017304420471,0.65086829662323,0.306806236505508,0.0382654219865799
+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%29,36.8664703369141,0.0,66.1938323974609,0.25,3.85517859458923,78.9183349609375,1.92071497440338,52.5699996948242,1.31177186965942,59.5270042419434,0.146929457783699,0.159366115927696,1.0,0.671682357788086,21.1477851867676,-0.106204174458981,-0.300300002098083,1.74038791656494,-0.364678919315338,248.014995574951,0.840633869171143,0.0901800915598869,0.601592779159546,10.2831439971924,13.889476776123,2.21879625320435,2.34319519996643,2.41852307319641,0.86154294013977,0.0334398560225964
+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%2C1-2H3,69.2001647949219,0.0,90.3857574462891,0.0,9.6961727142334,78.92138671875,5.17225170135498,59.3199996948242,4.03642845153809,205.715759277344,-0.0436582155525684,0.118648201227188,1.0,1.77733945846558,56.4373474121094,0.150785148143768,5.22319984436035,3.18870258331299,-0.310035556554794,645.861989021301,0.88135176897049,27.2818183898926,0.556792378425598,22.5333557128906,19.3551902770996,13.1485500335693,5.88000011444092,14.1789312362671,8.88493728637695,0.0254073049873114
+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%29,55.6221199035645,0.0,51.1294212341309,0.5,2.50796556472778,,1.65632140636444,,1.06995296478271,28.0616321563721,0.141891732811928,0.0967029333114624,2.0,0.524088442325592,22.748140335083,-0.153930246829987,-0.171800002455711,2.78375554084778,,245.584995269775,0.903297066688538,0.0295152403414249,0.446808874607086,9.59261512756348,22.8331527709961,0.730402410030365,4.0,0.86939126253128,0.463307350873947,0.0431851707398891
+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,68.0591278076172,0.0,0.0,0.0,15.9948968887329,34.9789161682129,14.6378126144409,0.0,13.1021499633789,105.840286254883,-0.113140396773815,0.0,0.0,10.4271688461304,46.4691123962402,-0.516125321388245,5.35629987716675,2.10981607437134,-0.189911141991615,510.092987060547,1.0,28.6899490356445,0.410100698471069,17.550178527832,0.498408377170563,21.6349868774414,0.473372787237167,46.4662895202637,5.49936676025391,0.00107384938746691
+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%2C1-2H3,47.0465965270996,1.0,63.1239395141602,0.0,5.09321546554565,31.9720726013184,3.88431334495544,,1.76038193702698,35.1815376281738,0.47345107793808,0.0985812544822693,0.0,1.07954955101013,36.3778915405273,-0.378824293613434,2.35870003700256,3.72076654434204,-0.309645444154739,297.190997123718,0.901418745517731,5.56346559524536,0.481402993202209,13.3237657546997,31.2263431549072,1.77220225334167,4.76470565795898,2.76216554641724,1.1253889799118,0.0487664751708508
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,76.1579742431641,0.0,110.12264251709,0.0,3.1923041343689,34.9720077514648,1.89992594718933,47.5800018310547,0.88941341638565,45.5709915161133,-0.0224696286022663,0.234985619783401,0.0,0.434356480836868,22.1393203735352,-0.168950691819191,2.55640006065369,2.89555525779724,-0.257101595401764,265.913993835449,0.765014410018921,6.53518104553223,0.478980660438538,9.4300012588501,18.9378433227539,1.95765221118927,2.02040815353394,2.62753510475159,0.691946685314178,0.0404105894267559
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,46.5085487365723,0.0,105.876335144043,0.0,2.13768196105957,31.9720726013184,1.41240847110748,79.4800033569336,0.90626209974289,22.3966674804688,0.0710713490843773,0.226958990097046,0.0,0.160761013627052,18.0557765960693,0.0193056203424931,2.17689990997314,2.71470499038696,-0.324172109365463,200.177997589111,0.773041009902954,4.73889350891113,0.632354497909546,10.1817407608032,16.9282741546631,1.29109275341034,6.1875,1.64220476150513,1.36988174915314,0.0362878404557705
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,,0.0,,0.0,8.07918643951416,27.9769287109375,5.93760204315186,,4.09958267211914,30.5519638061523,0.00860782526433468,,0.0,2.79740881919861,31.7079105377197,0.000497816887218505,3.13540005683899,,-0.239836856722832,300.278993606567,,9.83073329925537,,13.078179359436,,5.32858180999756,3.92561984062195,7.29906415939331,2.40846300125122,
+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%2C1H2,66.7387619018555,0.0,0.0,0.0,9.79196166992188,34.9759330749512,7.46047782897949,0.0,5.9508228302002,79.7020263671875,-0.11138341575861,0.0,0.0,4.23353624343872,35.613899230957,-0.0686454325914383,4.24259996414185,1.98078095912933,-0.16848136484623,403.733989715576,1.0,17.9996547698975,0.505253911018372,14.5876550674438,6.53558111190796,10.2446041107178,0.998959422111511,17.654426574707,2.99182367324829,0.0123744057491422
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,60.0724639892578,0.0,108.567535400391,0.25,3.29388976097107,34.9710578918457,2.54415130615234,62.6800003051758,1.84061539173126,47.1749382019043,0.110318750143051,0.210434690117836,2.0,0.98825889825821,27.6350154876709,0.0260087978094816,3.94350004196167,1.96786236763,-0.274255514144897,292.5299949646,0.789565324783325,15.5511922836304,0.498459249734879,10.6995363235474,19.0026779174805,1.9916273355484,2.48828125,2.9832911491394,3.46349477767944,0.036832582205534
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,26.3781318664551,0.0,50.0943222045898,0.0,1.4112309217453,15.9949159622192,0.946114242076874,17.0699996948242,0.632392168045044,7.77446889877319,-0.0319590643048286,0.150172889232635,1.0,0.0721687823534012,7.33209180831909,-0.00359773938544095,-1.05820000171661,1.7658451795578,-0.299189269542694,88.0649976730347,0.849827110767365,1.11978721618652,0.53838723897934,4.44378232955933,11.1000022888184,0.144337564706802,1.5,0.153093114495277,0.102062076330185,0.0332756154239178
+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,62.3696708679199,0.0,133.950103759766,0.0,3.83358073234558,34.9693794250488,2.68179655075073,,1.79920256137848,32.7092437744141,0.098351038992405,0.246698334813118,0.0,0.89597338438034,27.5303554534912,-0.173962950706482,0.430400013923645,4.57895755767822,-0.375482827425003,302.650992393494,0.753301680088043,0.185244157910347,0.412971705198288,12.2043514251709,23.7423286437988,1.61544716358185,3.44047069549561,2.35777282714844,0.695698022842407,0.0437266752123833
+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%2C1H3,59.8052215576172,0.0,48.3273811340332,0.0,3.99408674240112,34.9708557128906,3.08331823348999,,1.4424055814743,48.767162322998,0.164148956537247,0.0718205496668816,1.0,0.88371878862381,32.1809692382812,-0.0434444472193718,0.0899000018835068,4.85366630554199,-0.34013107419014,360.542991638184,0.928179442882538,0.00808200985193253,0.478693813085556,14.9575386047363,19.94167137146,1.40104818344116,5.5,2.21787714958191,0.81125545501709,0.0296358224004507
+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%2C1-2H3,77.1480560302734,0.0,158.724197387695,0.0,3.87170839309692,15.9989500045776,2.53530478477478,103.559997558594,1.62496542930603,34.9523086547852,0.297173351049423,0.226288944482803,1.0,0.768447875976562,35.8197555541992,-0.53482460975647,0.870299994945526,4.10918569564819,-0.422546237707138,386.257990837097,0.773711025714874,0.757422089576721,0.512345492839813,16.233736038208,31.1433506011963,1.00851500034332,6.99768590927124,1.31220436096191,0.481433391571045,0.0444002635776997
+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%2C1-3H3,58.5729026794434,0.0,51.4629211425781,0.0,3.90527963638306,34.969856262207,2.54655718803406,,1.54092633724213,38.2799415588379,-0.0119691276922822,0.0786932781338692,0.0,0.964818298816681,27.4264812469482,0.024682080373168,2.19510006904602,3.79487037658691,-0.386296063661575,309.090992927551,0.921306729316711,4.81846380233765,0.42470246553421,13.9631786346436,24.7123508453369,2.17145109176636,4.48753452301025,2.46755790710449,2.02014660835266,0.0377882905304432
+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%29,66.6692581176758,0.0,130.977111816406,0.5,2.40994381904602,34.9708557128906,1.26207494735718,,0.694724321365356,38.4071731567383,-0.121415629982948,0.341632544994354,1.0,0.287960469722748,20.017951965332,0.113941840827465,0.310000002384186,2.48877120018005,-0.327703267335892,238.436994552612,0.658367455005646,0.096100002527237,0.538777530193329,8.28170585632324,16.493896484375,1.38045263290405,2.08333325386047,1.5317987203598,0.58396053314209,0.0430216528475285
+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%2C3-4H2,47.6146774291992,0.0,83.8951263427734,0.25,4.03246784210205,34.9710578918457,3.24216198921204,62.6800003051758,2.48183035850525,47.1749382019043,0.0984530672430992,0.177333727478981,2.0,1.46552443504333,27.6350154876709,-0.0228299684822559,3.23449993133545,1.89933443069458,-0.27961865067482,292.5299949646,0.82266628742218,10.4619903564453,0.37748384475708,11.1137495040894,13.1907997131348,2.3341372013092,2.48828125,3.6075336933136,3.56898164749146,0.0278821159154177
+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%2C1-6H3,47.9779319763184,0.0,92.5431900024414,0.100000001490116,4.74245452880859,15.995924949646,2.97808885574341,40.4599990844727,1.95373404026031,24.5489387512207,-0.00921308621764183,0.151832342147827,0.0,1.36320388317108,24.6641845703125,-0.00650922022759914,2.95819997787476,4.93051624298096,-0.361108601093292,284.228992462158,0.848167657852173,8.75094699859619,0.539337873458862,15.0132293701172,21.9014644622803,3.18396806716919,4.15879011154175,3.48615097999573,1.78978300094604,0.0359329581260681
+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%29,82.0373611450195,0.0,101.23168182373,1.85661208629608,5.14262294769287,,3.42178750038147,155.050003051758,2.27375292778015,43.2212219238281,-0.0739272758364677,0.1289451867342,4.0,1.21420633792877,43.8993301391602,-0.0905019268393517,-0.686900019645691,5.8166069984436,,470.291989326477,0.871054828166962,0.471831619739532,0.574618220329285,18.5999393463135,31.3321781158447,1.63616645336151,7.15856647491455,2.03839635848999,0.811091959476471,0.0399097763001919
+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%2C1H3,54.270565032959,0.0,56.1430740356445,0.0,4.1069598197937,34.970157623291,3.06139326095581,,1.8343311548233,37.2799415588379,-0.0125471195206046,0.0937930941581726,0.0,1.2023104429245,26.4264812469482,0.0031556102912873,0.125900000333786,4.19625043869019,-0.383199334144592,297.079993247986,0.906206905841827,0.0158508103340864,0.421294391155243,13.136905670166,24.7036647796631,1.6217337846756,4.25,2.57488942146301,0.931535124778748,0.0412701480090618
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,38.0515632629395,0.0,64.8452072143555,0.0,2.11644005775452,34.9693794250488,1.15395152568817,20.2299995422363,0.84147435426712,20.4872226715088,-0.045547753572464,0.158921405673027,0.0,0.353064090013504,14.2838296890259,0.0203751716762781,2.56960010528564,1.90527868270874,-0.358396351337433,171.561995506287,0.841078579425812,6.60284423828125,0.483649402856827,8.31315803527832,15.8336219787598,1.60304808616638,2.49307489395142,1.46831023693085,1.56154644489288,0.0388047434389591
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,41.1833457946777,,78.9400634765625,0.200000002980232,1.91775572299957,15.9979267120361,1.25680637359619,52.5999984741211,0.739975929260254,19.0978755950928,0.191436752676964,0.152413338422775,,0.347360581159592,17.9925518035889,-0.029384208843112,1.53540003299713,4.51163005828857,-0.313052445650101,208.127994537354,0.847586691379547,2.35745310783386,0.537689745426178,9.35660743713379,15.4027986526489,0.505391359329224,4.07679986953735,0.676681220531464,0.227670907974243,0.0297389160841703
+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%29,74.9907989501953,0.0,137.514419555664,0.5,2.34347581863403,34.9710578918457,1.34579718112946,46.5299987792969,0.911625981330872,39.4616661071777,-0.205116018652916,0.270319789648056,1.0,0.406637728214264,21.1835803985596,0.18231463432312,1.46700000762939,1.99907040596008,-0.333389431238174,250.44399356842,0.729680180549622,2.15208911895752,0.540999293327332,9.02719783782959,23.2663326263428,1.16525530815125,3.59183669090271,1.13314759731293,0.614465534687042,0.0457359366118908
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,25.3173770904541,0.0,2.97469544410706,0.0,1.46155202388763,34.9693794250488,1.20267558097839,0.0,0.0,15.0727415084839,-0.0220172274857759,0.00754453474655747,0.0,0.0,8.6164779663086,0.0825010687112808,-0.369500011205673,1.42423462867737,-0.349392712116241,109.5149974823,0.99245548248291,0.136530250310898,0.595220863819122,6.25521373748779,11.3895235061646,1.06066012382507,6.0,1.55622899532318,2.20710682868958,0.0288865379989147
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,52.1067276000977,0.0,100.593811035156,0.5,1.6918066740036,34.9688529968262,0.975118100643158,46.5299987792969,0.564120888710022,23.0361614227295,-0.150664940476418,0.218496695160866,1.0,0.28332856297493,16.2801055908203,0.123567394912243,0.825600028038025,1.6484512090683,-0.33412167429924,191.548995018005,0.781503319740295,0.681615352630615,0.60937488079071,7.78435516357422,15.1065979003906,0.550152063369751,3.70370364189148,0.541674971580505,0.427579373121262,0.0328125730156898
+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%29,41.5602035522461,,81.4330673217773,0.0,2.44751119613647,15.9983062744141,1.81172013282776,51.0499992370605,1.22671377658844,18.6833953857422,0.124199606478214,0.161307588219643,,0.60541707277298,18.9928302764893,0.0409429334104061,1.31060004234314,3.49391627311707,-0.357960015535355,206.135994911194,0.838692426681519,1.71767234802246,0.574671447277069,9.65008163452148,18.7281951904297,1.08976674079895,2.83111119270325,1.63325119018555,1.09919619560242,0.0370979532599449
+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%2C1-2H3,36.7903213500977,0.0,28.5617160797119,0.0,2.95353531837463,15.9949188232422,2.02678084373474,20.3099994659424,1.42042076587677,19.1344566345215,0.0487277060747147,0.0510026253759861,1.0,0.662008166313171,19.8306484222412,-0.024456487968564,1.84070003032684,4.81547832489014,-0.279361307621002,222.181994438171,0.948997378349304,3.38817644119263,0.423384070396423,10.7063150405884,19.494348526001,1.02157700061798,3.75,1.30304384231567,0.540930271148682,0.0348110385239124
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,24.8351268768311,0.0,19.2324371337891,0.0,1.40050220489502,14.0030784606934,0.985878348350525,26.0200004577637,0.564235091209412,10.3599882125854,-0.0102679599076509,0.054108489304781,0.0,0.214650183916092,10.1661853790283,0.0014676081482321,0.521200001239777,1.82709360122681,-0.327222406864166,122.105997085571,0.945891499519348,0.271649450063705,0.543673813343048,6.24855852127075,14.4683904647827,0.321975260972977,3.11111116409302,0.439826399087906,0.353553384542465,0.0407053306698799
+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%2C1-8H3,41.9181632995605,0.0,37.9592895507812,0.0,5.81564903259277,15.9959306716919,3.73140048980713,26.2999992370605,1.98293280601501,34.5489387512207,0.116259053349495,0.0465320684015751,1.0,1.41013729572296,33.9962768554688,-0.0611844472587109,7.00880002975464,5.82144594192505,-0.315497189760208,404.338989257812,0.953467905521393,49.1232757568359,0.55883264541626,21.8660202026367,25.8628463745117,2.71184825897217,13.0375738143921,3.53364133834839,1.89205646514893,0.031703744083643
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,54.8595008850098,0.0,72.6548919677734,0.94494080543518,2.35721158981323,31.9720706939697,1.71350407600403,71.620002746582,0.994844377040863,20.8111476898193,0.149628207087517,0.189473912119865,2.0,0.430215120315552,22.3943252563477,-0.182315424084663,-0.391999989748001,2.69881224632263,-0.343721181154251,178.14799785614,0.810526072978973,0.153663992881775,0.593528509140015,6.38743495941162,19.0827808380127,1.03281950950623,1.33136093616486,1.45228886604309,0.542526960372925,0.0497652515769005
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,56.0802612304688,0.0,103.217147827148,0.5,2.08938550949097,34.9698524475098,1.39634561538696,46.5299987792969,0.856650769710541,30.7489147186279,0.0126771638169885,0.246258035302162,1.0,0.244910433888435,18.2318420410156,-0.167819365859032,1.20679998397827,3.21834087371826,-0.346962630748749,214.99099445343,0.753741979598999,1.4563661813736,0.559216618537903,8.18619728088379,16.8124446868896,0.953509449958801,2.26843094825745,1.27276432514191,0.486501425504684,0.0401115491986275
+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%2C1-2H3,48.0549545288086,0.0,74.5291900634766,0.25,5.69771766662598,31.9725723266602,4.63077735900879,,3.5913724899292,30.8111476898193,-0.050405390560627,0.115714564919472,2.0,1.98993325233459,28.0554981231689,-0.134456500411034,-0.866299986839294,3.14059948921204,-0.297542214393616,298.257994651794,0.88428544998169,0.750475704669952,0.619482576847076,14.4681510925293,17.1071472167969,1.58955371379852,4.99671268463135,2.61138033866882,0.628559231758118,0.0265606846660376
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,54.3017807006836,0.0,136.409652709961,0.200000002980232,0.6363884806633,15.9959192276001,0.31819424033165,,0.185819894075394,10.2689142227173,-0.0210751444101334,0.446855872869492,0.0,0.0298142395913601,9.35654258728027,0.0631899237632751,0.0912000015377998,1.40435361862183,-0.344446092844009,108.055997848511,0.553144156932831,0.00831743981689215,0.506675779819489,3.94355487823486,23.8109798431396,0.118306443095207,1.79999995231628,0.088967464864254,0.115470051765442,0.0780009031295776
+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%2C1-4H3,24.8103885650635,0.0,18.7957897186279,0.0,2.76106548309326,,2.21726036071777,,1.34949052333832,17.1344566345215,-0.0378637462854385,0.03521578758955,0.0,0.802255868911743,17.9965553283691,0.0082508884370327,1.28649997711182,2.54854726791382,,198.159995079041,0.96478420495987,1.65508222579956,0.506155014038086,10.4247560501099,15.3890342712402,1.29027354717255,2.83111119270325,2.10364699363708,1.18406677246094,0.0288328938186169
+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%2C1H3,57.5314559936523,0.0,40.751537322998,0.0,3.57219219207764,34.9688529968262,2.26736545562744,,1.37162125110626,34.0733184814453,-0.108447074890137,0.0767441317439079,1.0,0.754760503768921,26.2200984954834,0.0903846770524979,1.03419995307922,1.94592845439911,-0.313314467668533,294.598992347717,0.923255860805511,1.06956958770752,0.554099977016449,11.2944574356079,16.5749397277832,1.52401638031006,3.62130188941956,1.81097424030304,0.707448959350586,0.0312142688781023
+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%2C1H3,52.1886558532715,0.0,47.0090179443359,0.0,4.4887170791626,34.970157623291,3.46676063537598,,2.03283381462097,40.0544090270996,-0.0384028926491737,0.0778829827904701,0.0,1.43963015079498,30.4227561950684,0.102309867739677,0.288500010967255,5.1417498588562,-0.341871798038483,325.089992523193,0.922116994857788,0.0832322463393211,0.394687384366989,14.0835390090942,22.6857242584229,1.63130581378937,3.75308632850647,2.62685322761536,0.899398744106293,0.0375849567353725
+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%2C1-2H3,56.9080543518066,0.0,72.5989227294922,0.333333343267441,3.66609668731689,34.969856262207,2.33588099479675,46.5299987792969,1.64509081840515,39.7489128112793,-0.103609539568424,0.119318783283234,1.0,0.989488005638123,28.2318420410156,0.134018659591675,2.36890006065369,4.50101900100708,-0.371005326509476,323.089991569519,0.880681216716766,5.61168718338013,0.422377437353134,13.7276496887207,21.5770301818848,1.61715066432953,4.30839014053345,1.91883623600006,1.05220520496368,0.0354625768959522
+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%2C1-3H3,39.3084106445312,,42.7467765808105,0.0,3.13706588745117,34.9693794250488,2.1685688495636,29.5400009155273,1.4793416261673,27.6216793060303,0.0924912318587303,0.0887831151485443,,0.801738023757935,21.446569442749,-0.09268007427454,1.04059994220734,3.49441456794739,-0.367807745933533,249.611993789673,0.911216855049133,1.08284831047058,0.52585756778717,11.9580812454224,14.6803379058838,1.07702970504761,3.99583768844604,1.65428960323334,0.403632521629333,0.0304903965443373
+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%2C1-2H3,52.8185615539551,0.0,76.3629608154297,0.25,4.51534080505371,34.9698524475098,3.02415728569031,,1.74781429767609,35.3344345092773,0.133929923176765,0.137930572032928,2.0,1.05126416683197,25.0662136077881,-0.233697444200516,1.93630003929138,2.01459264755249,-0.355410128831863,273.053993225098,0.862069427967072,3.74925780296326,0.565619826316833,11.4706544876099,12.313985824585,3.17748928070068,1.59933364391327,3.86199474334717,1.73357236385345,0.0222421307116747
+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,54.935474395752,0.0,0.0,0.0,8.60579872131348,34.9749450683594,6.59653854370117,0.0,4.82770586013794,70.9892730712891,-0.0841009095311165,0.0,0.0,3.05369520187378,32.6621627807617,-0.153267174959183,4.0327000617981,1.99102342128754,-0.16647632420063,368.280990600586,1.0,16.2626686096191,0.483357399702072,13.3240051269531,4.37148809432983,9.21094512939453,0.900890529155731,16.0753898620605,2.70293641090393,0.00990361999720335
+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%29,53.5755462646484,0.0,101.595359802246,0.5,2.07590556144714,34.9698524475098,1.26468169689178,46.5299987792969,0.750403881072998,31.7489147186279,-0.177628308534622,0.237429887056351,1.0,0.359954923391342,19.2318420410156,0.185659170150757,1.19430005550385,1.93983578681946,-0.334051907062531,227.001994132996,0.762570142745972,1.42635250091553,0.560465693473816,8.84089851379395,13.8823108673096,0.849579513072968,3.59183669090271,0.92309421300888,0.582126975059509,0.0324431695044041
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,60.1864471435547,0.0,48.4492492675781,0.0,0.522910177707672,31.973424911499,0.230205103754997,149.360000610352,0.211977556347847,21.6954574584961,-0.00648657139390707,0.126412466168404,0.0,0.0,11.3642997741699,0.0625286996364594,1.1055999994278,1.08551263809204,-0.283420979976654,144.184001922607,0.873587548732758,1.22235131263733,0.50030779838562,5.68328142166138,29.1271305084229,0.167705103754997,7.19999980926514,0.0838525518774986,0.335410207509995,0.0759977176785469
+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,,2.57018876075745,14.0400400161743,16.0111293792725,10.3356018066406,,6.7848014831543,79.5259628295898,-0.511655390262604,,3.0,4.0680136680603,78.1329498291016,0.242509827017784,-2.47729992866516,,-0.392454624176025,862.517977714539,,6.1370153427124,,41.5266075134277,,7.03544282913208,14.5880489349365,10.2175445556641,3.93277454376221,
+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%2C1-2H3,54.9818572998047,0.0,130.849380493164,0.142857149243355,2.08288264274597,15.9979295730591,1.1821516752243,,0.748760044574738,21.4578647613525,0.0619498901069164,0.213366806507111,2.0,0.382964849472046,20.3249225616455,0.0142170591279864,-1.18079996109009,3.38791155815125,-0.312348306179047,234.145994186401,0.786633193492889,1.39428865909576,0.659616708755493,10.6406850814819,19.9884052276611,0.430390179157257,5.68047332763672,0.451420277357101,0.231216385960579,0.0325936749577522
+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%29,69.8752059936523,0.0,154.33073425293,0.0,1.93553447723389,14.0251932144165,1.18822312355042,,0.659703195095062,16.1599273681641,0.119083762168884,0.310523867607117,0.0,0.368951231241226,16.4956665039062,-0.367018163204193,-1.90100002288818,2.04011607170105,-0.382705956697464,180.129997253418,0.689476132392883,3.61380100250244,0.587387323379517,7.6180419921875,25.965841293335,0.62560361623764,2.53439998626709,0.734743475914001,0.436728298664093,0.0522450245916843
+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%2C1-9H3,60.9212875366211,0.0,81.6449279785156,0.16666667163372,14.7712125778198,16.0034332275391,12.1254825592041,,8.87255191802979,59.330207824707,-0.119252011179924,0.0795566141605377,2.0,6.41000366210938,62.8120269775391,0.304907441139221,-2.57340002059937,9.32439231872559,-0.378592997789383,662.459982872009,0.920443415641785,6.62238740921021,0.462422132492065,33.7061424255371,33.6759757995605,6.30499792098999,9.10374546051025,10.1143884658813,2.58977150917053,0.0328146144747734
+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%2C1-4H3,62.3040008544922,0.0,127.242202758789,0.0,5.60309886932373,15.9969329833984,3.1741464138031,59.3199996948242,1.51287472248077,28.6833953857422,-0.0226655192673206,0.176421448588371,1.0,0.737823605537415,29.8266448974609,0.0870278626680374,3.03369998931885,2.46484184265137,-0.310023665428162,326.245991706848,0.823578536510468,9.20333576202393,0.516119003295898,15.5228118896484,20.3918018341064,4.26772594451904,4.37950420379639,3.899409532547,2.06621527671814,0.028273256495595
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,45.9782409667969,0.0,55.665096282959,0.0,1.7045065164566,34.9701538085938,1.08658933639526,23.7900009155273,0.433317959308624,25.7854957580566,-0.0151198050007224,0.155811995267868,0.0,0.216540738940239,14.0696601867676,-0.108632676303387,1.97990000247955,2.26869750022888,-0.256140053272247,168.989995956421,0.844188034534454,3.92000389099121,0.440794140100479,6.44705104827881,13.2456798553467,0.75816535949707,1.75,0.971701979637146,0.389826834201813,0.0370759405195713
+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%2C3H2,51.5470008850098,0.0,7.89361143112183,0.0,9.41585636138916,34.9739570617676,7.61427307128906,0.0,5.89081382751465,64.2765197753906,-0.103815689682961,0.0164366848766804,0.0,4.16053533554077,32.7104225158691,-0.12751305103302,3.06080007553101,1.74522018432617,-0.166057482361794,356.849990844727,0.983563303947449,9.36849689483643,0.509056866168976,13.4745693206787,8.26857089996338,9.48432064056396,0.855424344539642,16.9049129486084,2.75688409805298,0.0172174517065287
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,38.6754341125488,0.0,95.9830856323242,0.0,4.03639268875122,31.9733581542969,3.20356154441833,,2.00973010063171,28.7499504089355,-0.00729036005213857,0.222966998815536,1.0,1.21293890476227,24.6759738922119,-0.105811543762684,2.60170006752014,1.77350616455078,-0.272828996181488,228.256999015808,0.777032971382141,6.76884269714355,0.483356446027756,9.48421573638916,11.9161367416382,1.4838535785675,1.8512396812439,2.09020113945007,0.875813603401184,0.0276809744536877
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,24.5379390716553,0.0,0.56607574224472,0.0,0.0,78.91943359375,0.0,0.0,0.0,98.2289352416992,0.0278795715421438,0.00240879133343697,0.0,0.0,16.2570877075195,0.0,2.02480006217957,0.790050566196442,-0.129896730184555,207.271997451782,0.997591197490692,4.09981489181519,0.552284061908722,5.6391658782959,2.46656847000122,0.0,,0.0,2.5250928401947,0.0104958554729819
+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%29,36.396183013916,0.0,37.3456840515137,0.0,1.68543088436127,34.9693794250488,1.23819923400879,,0.682373344898224,23.5126934051514,0.359437346458435,0.0784463584423065,0.0,0.463609933853149,17.6135902404785,-0.39618182182312,0.658900022506714,3.68042540550232,-0.262828797101974,201.575996398926,0.921553611755371,0.434149205684662,0.554301738739014,9.39012813568115,17.2971706390381,0.485017627477646,4.3878116607666,0.697168111801147,0.533665716648102,0.0363335162401199
+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%2C1-2H3,52.4735870361328,0.0,37.2788352966309,0.0,3.88025116920471,34.9710578918457,2.91906452178955,18.4599990844727,1.80698800086975,45.687198638916,-0.00276222778484225,0.0620175898075104,0.0,0.958912312984467,29.1835803985596,0.0342177674174309,3.07229995727539,2.88086318969727,-0.34965580701828,330.532991409302,0.937982439994812,9.43902683258057,0.492770969867706,13.9143295288086,20.199914932251,2.23351287841797,4.48753452301025,3.58294439315796,2.2430944442749,0.0336048603057861
+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%2C1H2,68.0558700561523,0.0,43.4283866882324,0.0,10.0797109603882,34.9739608764648,8.34370040893555,12.5299997329712,6.72481441497803,66.0509872436523,-0.100369319319725,0.0837346538901329,0.0,5.05574607849121,35.3746070861816,-0.0783612951636314,2.33809995651245,1.70658838748932,-0.368371039628983,372.848990440369,0.916265368461609,5.46671152114868,0.520568013191223,13.8828172683716,10.8553152084351,9.88798713684082,0.79778391122818,17.6573753356934,2.91401886940002,0.020930228754878
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,25.3173770904541,0.0,2.97469544410706,0.0,1.46155202388763,34.9693794250488,1.20267558097839,0.0,0.0,15.0727415084839,-0.0220172274857759,0.00754453474655747,0.0,0.0,8.6164779663086,0.0825010687112808,-0.369500011205673,1.42423462867737,-0.349392712116241,109.5149974823,0.99245548248291,0.136530250310898,0.595220863819122,6.25521373748779,11.3895235061646,1.06066012382507,6.0,1.55622899532318,2.20710682868958,0.0288865379989147
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,22.1112422943115,0.0,29.2001953125,0.0,2.9258987903595,31.9720706939697,2.08011984825134,,1.43685436248779,19.2622108459473,0.144118443131447,0.0657273456454277,1.0,0.983522832393646,16.1702175140381,-0.0687424167990685,-0.301899999380112,1.61383736133575,-0.267496585845947,170.171998023987,0.934272646903992,0.0911436080932617,0.519073188304901,8.529953956604,11.4941339492798,0.577858865261078,3.515625,0.825392305850983,0.223606795072556,0.0258723925799131
+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%29,49.1228294372559,0.0,77.8134918212891,0.0,5.20592308044434,16.0007915496826,3.02591371536255,,1.62491834163666,27.8178520202637,0.0534510537981987,0.126320704817772,1.0,0.915609657764435,28.0445728302002,-0.342015713453293,-0.318899989128113,3.35230612754822,-0.348780900239944,308.207992553711,0.873679280281067,0.101697206497192,0.504182279109955,15.1410646438599,21.5917339324951,2.90659403800964,4.60117721557617,3.50545406341553,1.21936345100403,0.0350515432655811
+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%2C1-3H3,63.5158882141113,0.0,74.3583145141602,0.25,5.01460123062134,34.9688529968262,3.84466648101807,80.6999969482422,2.14187836647034,39.5239028930664,-0.0349220894277096,0.101615630090237,2.0,1.45473980903625,30.0072345733643,-0.184261217713356,0.223800003528595,5.33794975280762,-0.374810844659805,333.710993766785,0.898384392261505,0.0500864386558533,0.543963491916656,15.6354246139526,24.5494518280029,1.61959934234619,7.18367338180542,2.58987092971802,0.999350070953369,0.0335484743118286
+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%2C2-4H3,60.4944915771484,0.0,83.6777801513672,0.0,4.49201726913452,31.9720726013184,3.08753371238708,63.9700012207031,2.13424253463745,33.2256278991699,0.186341911554337,0.121711738407612,1.0,1.12639367580414,33.9975662231445,-0.0424199961125851,1.23039996623993,3.35303115844727,-0.339600950479507,324.271993637085,0.878288269042969,1.51388418674469,0.603136837482452,15.0770893096924,33.907413482666,1.88816690444946,6.68244552612305,2.16108584403992,1.65282416343689,0.0493193082511425
+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%2C1-3H3,59.8269004821777,1.0,122.525924682617,0.0,5.73694658279419,34.9688529968262,4.12018251419067,,1.95054578781128,45.3632659912109,0.295601844787598,0.188959509134293,1.0,1.23035418987274,40.1349906921387,-0.150184988975525,3.01180005073547,3.53058385848999,-0.30944961309433,346.642994880676,0.81104052066803,9.07093906402588,0.559436023235321,14.8877849578857,26.3605632781982,2.48740100860596,4.30839014053345,3.54669260978699,1.42041003704071,0.0406532660126686
+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%2C1-2H3,69.3988952636719,0.0,102.558448791504,0.0,3.52623510360718,34.9688987731934,2.28197979927063,70.7900009155273,1.45859563350677,36.9450874328613,0.0549070164561272,0.136580616235733,1.0,0.694022119045258,32.2729339599609,0.113902553915977,0.437799990177155,3.45102643966675,0.889999985694885,345.652991294861,0.863419353961945,0.191668838262558,0.583290278911591,14.4482574462891,29.0811386108398,0.999328017234802,5.48960304260254,1.17059195041656,0.651771724224091,0.0387283563613892
+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%2C1-3H3,29.4527149200439,0.0,6.83296394348145,0.0,4.99063062667847,31.9720726013184,3.50111675262451,,2.78763628005981,26.847728729248,-0.0434490218758583,0.0126228109002113,0.0,1.88708662986755,26.3366813659668,0.114865086972713,1.85370004177094,5.41482162475586,-0.341776251792908,264.267995834351,0.987377166748047,3.43620371818542,0.471648544073105,13.0224313735962,18.5864582061768,2.30971956253052,3.12244892120361,2.67976403236389,1.00248289108276,0.0343355163931847
+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%2C1-5H3,46.4662780761719,0.0,57.0745658874512,0.0,6.05711126327515,15.9969387054443,4.57508230209351,,3.44843506813049,36.043384552002,0.0766535773873329,0.0711991935968399,1.0,2.15418767929077,38.3251991271973,-0.0742662027478218,2.5715000629425,7.28169298171997,-0.312450170516968,412.318989753723,0.928800821304321,6.61261224746704,0.500787675380707,20.0422172546387,28.6819972991943,2.23819994926453,5.55555534362793,3.29401206970215,0.98686808347702,0.0357801280915737
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,32.0217514038086,1.0,26.3835201263428,0.0,5.3755087852478,31.9734268188477,2.69900560379028,94.8899993896484,1.41643667221069,36.2293281555176,0.355043709278107,0.0510022081434727,0.0,0.955671787261963,33.5265502929688,-0.244541853666306,2.65409994125366,2.36326313018799,-0.312517106533051,263.214999198914,0.948997795581818,7.04424667358398,0.627475500106812,12.2479257583618,18.1519660949707,2.65207195281982,3.76923084259033,2.82376384735107,1.30202662944794,0.0350897200405598
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,0.0,,0.0,0.659336924552917,16.0007247924805,0.358319312334061,30.2099990844727,0.084078885614872,8.54893779754639,-0.113162949681282,,1.0,0.0185185186564922,7.99627590179443,0.13036136329174,-0.346500009298325,,-0.39732152223587,92.0529975891113,,0.120062246918678,,3.62589764595032,,0.106345199048519,1.1851851940155,0.100116394460201,0.0680413842201233,
+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,75.9227294921875,0.0,36.9655647277832,0.0,9.29954814910889,34.9749450683594,7.39456701278687,,5.76122808456421,72.7637405395508,-0.0944367721676826,0.0673988163471222,0.0,3.93559432029724,35.3263473510742,-0.0868241041898727,3.03819990158081,1.97363841533661,-0.366466343402863,384.279990196228,0.932601153850555,9.23065948486328,0.469112575054169,13.7322540283203,11.15403175354,9.6491298675537,0.83044981956482,17.0198230743408,2.86007118225098,0.0203369967639446
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,23.8842792510986,0.0,47.7020988464355,0.0,1.81756365299225,15.9949169158936,1.66589295864105,17.0699996948242,0.580510377883911,10.7744693756104,-0.0288949124515057,0.134974345564842,1.0,0.415213376283646,10.3320922851562,0.0151210743933916,1.94889998435974,1.83748936653137,-0.294357568025589,124.097996711731,0.865025639533997,3.79821109771729,0.494073539972305,6.8998122215271,8.51207160949707,1.14101088047028,2.28571438789368,2.11472511291504,1.49456429481506,0.0240851305425167
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,41.0832061767578,0.0,57.851676940918,0.0,1.11580193042755,15.9949169158936,0.603910386562347,35.25,0.368831038475037,10.1344566345215,0.00474289432168007,0.143800899386406,0.0,0.133322894573212,9.8303689956665,0.000949233944993466,-0.291900008916855,1.58527994155884,-0.348693430423737,114.082997322083,0.856199085712433,0.0852056071162224,0.534098029136658,5.29499959945679,20.1194248199463,0.257719904184341,2.0,0.228162154555321,0.164266422390938,0.0500105023384094
+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%29,43.8879089355469,1.0,67.4979858398438,0.111111111938953,4.6453914642334,31.9730739593506,3.03185987472534,128.529998779297,2.16668128967285,37.3637847900391,0.434124976396561,0.138113602995872,1.0,1.51986491680145,34.5287055969238,-0.296094715595245,1.00870001316071,2.91182112693787,-0.348567008972168,269.198999404907,0.861886382102966,1.01747572422028,0.501207947731018,11.568244934082,16.5473918914795,1.0506591796875,7.86419773101807,1.03830122947693,0.527374505996704,0.0338590852916241
+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%29,78.9908676147461,0.0,48.0790061950684,1.77920365333557,9.73105144500732,31.9735298156738,6.65281009674072,135.220001220703,4.62295722961426,67.9822845458984,0.0900684148073196,0.0450013875961304,4.0,2.68895220756531,74.1736373901367,0.00338905141688883,3.89560008049011,14.6629848480225,-0.302183538675308,670.577987670898,0.95499861240387,15.1756992340088,0.40949410200119,29.5560646057129,33.9491500854492,3.86987400054932,11.2753019332886,4.62934112548828,2.14458537101746,0.0317760072648525
+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%29,56.4757766723633,1.0,161.214233398438,1.44224953651428,1.44459998607635,30.973762512207,0.691696107387543,110.430000305176,0.470166146755219,20.1082782745361,-0.0699492841959,0.450125217437744,2.0,0.153764322400093,18.8585510253906,0.0819326117634773,-2.27539992332458,1.46540439128876,-0.34190246462822,169.031997680664,0.549874782562256,5.17744493484497,0.469588160514832,6.45099401473999,16.1368560791016,0.600189387798309,6.40000009536743,0.415953755378723,0.78572165966034,0.0450556129217148
+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,,0.0,11.8798761367798,34.9739608764648,10.7377500534058,,9.60616397857666,66.0509872436523,-0.0909023880958557,,0.0,8.11858654022217,36.3746070861816,-0.083433449268341,2.18950009346008,,-0.368348956108093,372.848990440369,,4.79391002655029,,13.8304109573364,,12.5450944900513,0.556454539299011,24.64528465271,3.49854326248169,
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,40.8793563842773,0.0,93.115005493164,0.0,1.6114194393158,15.9949178695679,1.08810913562775,,0.688445866107941,12.1344566345215,-0.05316162109375,0.268588900566101,0.0,0.288767278194427,12.6644620895386,0.0537345707416534,0.524800002574921,2.47551393508911,-0.358216941356659,138.104996681213,0.731411099433899,0.275415033102036,0.578221619129181,5.85852861404419,20.5565071105957,0.427669137716293,1.451247215271,0.560443699359894,0.203784748911858,0.0592949502170086
+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%2C1-5H3,39.206127166748,0.0,54.8161926269531,0.0,5.25954675674438,31.9720726013184,3.76683783531189,,2.75987672805786,35.1711349487305,0.168061748147011,0.0746366009116173,1.0,1.45630633831024,33.5521278381348,-0.08365797996521,0.671299993991852,4.62760877609253,-0.357665508985519,348.297993659973,0.925363421440125,0.450643688440323,0.448899626731873,17.5257148742676,22.2131614685059,1.98592889308929,6.84297513961792,2.76845836639404,1.64336168766022,0.0302449818700552
+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%2C1-2H3,55.9889144897461,0.0,73.4469909667969,0.0,3.85796165466309,15.9989385604858,2.53094530105591,46.1500015258789,1.64000129699707,27.8723449707031,-0.0902837142348289,0.101117260754108,0.0,0.97466778755188,28.3209190368652,0.398305952548981,-1.27579998970032,4.12032651901245,-0.378762751817703,308.203991889954,0.898882746696472,1.62766563892365,0.591627955436707,14.9741163253784,29.7691822052002,0.736499011516571,7.42439746856689,1.02304577827454,0.321975260972977,0.0409843623638153
+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%2C2-6H3,48.763729095459,0.0,80.7315139770508,0.16666667163372,4.78406667709351,15.9969291687012,3.14935350418091,43.3699989318848,2.0194628238678,24.3234062194824,0.0511606745421886,0.115299142897129,2.0,0.970782160758972,24.3283672332764,-0.138853892683983,3.57159996032715,2.89308309555054,-0.307410895824432,276.205992698669,0.884700834751129,12.756326675415,0.497012585401535,14.232816696167,22.3633842468262,2.7825973033905,3.75308632850647,3.17688488960266,1.81525766849518,0.0319389440119267
+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%29,83.5398635864258,0.0,134.919403076172,0.090909093618393,4.21295833587646,34.9739608764648,3.29059624671936,,2.07146501541138,71.2654113769531,-0.0600395575165749,0.220474645495415,0.0,0.90849369764328,36.0364608764648,0.464929014444351,2.3024001121521,2.95409178733826,-0.351693719625473,420.85399055481,0.779525339603424,5.3010458946228,0.456711441278458,15.6244707107544,28.6788597106934,3.22429609298706,5.86419773101807,4.90218544006348,4.0584545135498,0.0468647293746471
+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%2C1-4H3,47.020336151123,1.0,95.6269073486328,0.5,8.74738883972168,31.9740772247314,7.94208669662476,140.210006713867,4.06097221374512,50.4915390014648,0.221353486180305,0.134268149733543,2.0,2.92942762374878,51.0366020202637,-0.109405919909477,1.50629997253418,3.58730006217957,-0.31956285238266,373.331998825073,0.865731835365295,2.26893973350525,0.610126435756683,16.746898651123,23.049259185791,4.39034080505371,8.08080768585205,8.5475435256958,3.12832951545715,0.0323630832135677
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,22.674934387207,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.0,0.0,19.4255065917969,0.00320262531749904,0.0,0.0,0.0,6.90347480773926,0.0,1.68799996376038,0.948144733905792,-0.148938372731209,94.9279975891113,1.0,2.84934401512146,0.799565613269806,3.47489356994629,5.49660682678223,0.0,,0.0,0.454568654298782,0.0224430151283741
+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%2918,76.0021591186523,0.0,8.08230304718018,0.0,17.2899150848389,34.9799118041992,15.9015398025513,0.0,13.7587175369263,114.553039550781,-0.126361042261124,0.0160683169960976,0.0,10.7297611236572,49.4208488464355,-0.694082379341125,5.84999990463257,2.13745760917664,-0.189675450325012,545.545986175537,0.98393166065216,34.2224998474121,0.410146981477737,18.6067218780518,1.83742308616638,23.7589130401611,0.478709995746613,53.3493461608887,5.75434112548828,0.00365295610390604
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,32.2134246826172,1.0,40.180046081543,0.0,8.5757703781128,31.9740753173828,7.20456600189209,102.779998779297,5.49900245666504,41.8081436157227,0.112704828381538,0.0596888028085232,1.0,4.75669145584106,41.0994491577148,-0.0732213258743286,0.0366000011563301,7.66805982589722,-0.280452758073807,287.306000709534,0.940311193466187,0.00133956002537161,0.472700417041779,14.117600440979,14.8915853500366,4.35928630828857,9.67901229858398,6.61626863479614,2.46598482131958,0.022121949121356
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,25.7160530090332,0.0,52.8089714050293,0.0,0.453263133764267,15.9959173202515,0.201184466481209,26.2999992370605,0.0589255653321743,8.54893779754639,0.0750105679035187,0.176910370588303,1.0,0.0,6.99627590179443,-0.0217447988688946,0.862399995326996,1.29855227470398,-0.31257238984108,92.0529975891113,0.823089599609375,0.743733763694763,0.62257593870163,4.30806064605713,11.2789697647095,0.0680413842201233,3.83999991416931,0.0580769516527653,0.0481125228106976,0.0377846173942089
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,45.0067024230957,0.0,126.40975189209,0.333333343267441,0.100000001490116,15.9982576370239,0.0,40.4599990844727,0.0,5.54893827438354,-0.0950911492109299,0.520707726478577,0.0,0.0,3.66418385505676,0.0475455746054649,-0.89740002155304,0.749722480773926,-0.418353050947189,56.019998550415,0.479292303323746,0.805326759815216,0.648606359958649,2.30864071846008,20.2029190063477,0.0,4.0,0.0,0.0,0.083219975233078
+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%29,59.2322158813477,0.0,132.387985229492,0.650697648525238,4.36907386779785,16.0061473846436,2.50796866416931,,1.6502298116684,26.4033718109131,0.00550627941265702,0.228907704353333,2.0,0.968025505542755,26.99338722229,0.0419515334069729,0.0623000003397465,3.00580143928528,-0.330943763256073,294.204993247986,0.771092295646667,0.00388129008933902,0.536400437355042,13.122239112854,20.4723262786865,2.66414952278137,3.2544379234314,2.55706739425659,1.19766139984131,0.0353980250656605
+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%2C1-3H3,33.6108474731445,0.0,69.1902923583984,0.25,3.77502131462097,15.995924949646,2.77497601509094,,1.87325382232666,20.9888896942139,0.637030243873596,0.139741271734238,2.0,0.83457738161087,21.4922218322754,-0.697890937328339,-1.19599997997284,1.8084899187088,-0.280829101800919,232.157995223999,0.86025869846344,1.43041598796844,0.604726791381836,11.3483715057373,17.1284503936768,1.4089457988739,2.96296286582947,1.9582142829895,0.725150883197784,0.0345937460660934
+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%2C1H3,54.0662994384766,0.0,78.048942565918,0.0,4.01101112365723,34.9688529968262,2.6960437297821,,1.83616948127747,29.1527061462402,-0.00453827995806932,0.131671443581581,0.0,1.13809013366699,24.308837890625,-0.0465527698397636,-0.025900000706315,4.29789209365845,-0.289546310901642,271.645994186401,0.86832857131958,0.000670809997245669,0.412564069032669,12.5803623199463,22.0440311431885,1.53884994983673,4.25,2.09057855606079,0.810895681381226,0.0371890962123871
+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%29,43.3762168884277,,95.4747924804688,0.0,1.60436177253723,15.9969244003296,1.02977311611176,51.0499992370605,0.661624610424042,17.6833953857422,0.129867836833,0.199353709816933,,0.280906409025192,16.9928302764893,0.0344964899122715,0.643100023269653,4.3060941696167,-0.340509951114655,194.124995231628,0.800646305084229,0.413577616214752,0.498512089252472,9.09767532348633,22.9206962585449,0.426767140626907,4.57142877578735,0.534531712532043,0.394378215074539,0.0478589758276939
+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%2C1H3,57.5317497253418,0.0,93.185546875,0.333333343267441,3.69433355331421,34.9688529968262,2.76896333694458,46.5299987792969,2.05566787719727,29.0361614227295,-0.0584108382463455,0.164474189281464,1.0,1.22985076904297,24.2801055908203,0.111133985221386,1.65910005569458,4.47082090377808,-0.370968580245972,263.614993095398,0.835525810718536,2.75261282920837,0.418686300516129,10.9390554428101,21.8140258789062,1.65993511676788,2.0,2.54178547859192,0.749529123306274,0.0385021530091763
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,74.5995635986328,0.0,213.452438354492,0.5,0.342947721481323,34.9693794250488,0.0,37.2999992370605,0.0,14.2616920471191,-0.104217812418938,0.619912028312683,1.0,0.0,6.61592149734497,0.0605579502880573,0.302700012922287,0.661346077919006,-0.330229640007019,91.4729976654053,0.380088001489639,0.0916272923350334,0.662343144416809,3.19646215438843,31.7239761352539,0.0731925070285797,4.0,0.0,0.0645497217774391,0.0921332761645317
+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%29,95.6337890625,0.0,264.612945556641,0.25,3.30300855636597,34.969856262207,2.08136105537415,65.1800003051758,1.0916188955307,47.7025985717773,0.100383542478085,0.437589019536972,0.0,0.558327436447144,32.5595397949219,-0.339187115430832,2.25,2.70262885093689,-0.344141811132431,375.063989639282,0.56241101026535,5.0625,0.610959410667419,12.8779001235962,27.2381820678711,1.34640765190125,4.80340242385864,1.65519380569458,0.730771243572235,0.0450436361134052
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,71.5060348510742,0.0,254.392486572266,1.62865054607391,0.368487298488617,15.9992818832397,0.142576977610588,74.5999984741211,0.0609845854341984,11.0978765487671,0.0623617954552174,0.821378469467163,2.0,0.0,8.32836818695068,0.0431462079286575,-0.225199997425079,1.05534708499908,-0.347371846437454,112.03999710083,0.178621545433998,0.0507150404155254,0.615778923034668,3.86562442779541,24.1127948760986,0.0608580633997917,7.19999980926514,0.0304290316998959,0.105409257113934,0.0778550058603287
+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%29,84.1639709472656,0.0,130.374588012695,0.25,6.53256034851074,126.905471801758,5.21079063415527,73.120002746582,3.13977861404419,268.971740722656,0.00400251802057028,0.15240678191185,1.0,1.79381608963013,56.198055267334,-0.118670113384724,3.6175000667572,2.80379796028137,-0.383999139070511,648.967988967896,0.847593188285828,13.0863065719604,0.527172803878784,21.3375396728516,24.1852626800537,3.00793099403381,5.88000011444092,4.55041551589966,1.78852033615112,0.0282723680138588
+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%2C1-3H3,48.1082038879395,0.0,47.1764793395996,0.0,4.37214756011963,15.9959278106689,2.79187536239624,,1.80444812774658,27.6289024353027,-0.0373818501830101,0.071099229156971,0.0,0.994552254676819,29.1871910095215,0.0991633385419846,2.17580008506775,3.88168716430664,-0.387912541627884,314.23899269104,0.92890077829361,4.73410558700562,0.462603241205215,15.0677423477173,30.0672912597656,2.03912138938904,5.25848817825317,2.18894863128662,1.82741415500641,0.0453141331672668
+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%29,144.339004516602,0.0,271.758819580078,4.14433002471924,7.30266427993774,31.9730758666992,5.10788440704346,235.630004882812,3.46980285644531,62.6656799316406,-0.0866265818476677,0.271609991788864,4.0,1.96815633773804,67.0589599609375,-0.072742260992527,-0.235300004482269,6.68800783157349,-0.391152322292328,588.449990272522,0.728389978408813,0.0553660914301872,0.543006539344788,22.1047954559326,54.2772483825684,3.01424336433411,7.37240076065063,4.0197319984436,1.59280776977539,0.0542475283145905
+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%29,60.6946220397949,0.0,195.156158447266,1.62865054607391,2.84357500076294,15.9999904632568,2.30530047416687,,1.4118937253952,16.8723449707031,0.0747957304120064,0.551223754882812,2.0,0.658945024013519,15.9925518035889,-0.230471298098564,-1.59990000724792,2.01228713989258,-0.372590243816376,176.082995414734,0.448776215314865,2.55967998504639,0.459186375141144,6.84278678894043,19.7217483520508,1.16286623477936,1.42687273025513,1.84171080589294,0.490309447050095,0.0557046085596085
+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%2C1-2H3,56.1480293273926,0.0,82.4891357421875,0.0,3.68491554260254,15.9959259033203,2.60523915290833,,1.87910950183868,24.268913269043,-0.151938214898109,0.117500104010105,0.0,0.993622481822968,25.6610164642334,0.0573077611625195,-0.354999989271164,3.68853044509888,-0.388898760080338,276.209993362427,0.882499873638153,0.126025006175041,0.550859987735748,12.9658279418945,30.0185699462891,1.14926862716675,4.11033010482788,1.51838481426239,0.755706489086151,0.0427593924105167
+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%29,65.1739349365234,0.0,120.394584655762,0.0,2.68315649032593,15.9979333877563,1.7080545425415,60.2799987792969,1.04990708827972,25.4578647613525,0.124246083199978,0.170874118804932,0.0,0.460962653160095,25.6570148468018,0.0232594627887011,1.77909994125366,2.85283946990967,-0.344031006097794,282.189992904663,0.829125881195068,3.16519689559937,0.535815894603729,12.4366445541382,30.4484825134277,0.409591197967529,7.421875,0.508373141288757,0.244948968291283,0.0432150475680828
+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%29,44.5707817077637,0.0,83.6086883544922,0.142857149243355,4.02589321136475,15.9969301223755,2.20586681365967,,1.43291473388672,24.0433826446533,0.139837875962257,0.147493407130241,2.0,0.846795797348022,23.9931087493896,-0.0393577180802822,0.950999975204468,4.55197334289551,-0.31521537899971,268.186993598938,0.852506577968597,0.904401004314423,0.554610431194305,12.9813594818115,17.6690940856934,2.62235641479492,3.34710741043091,2.48522448539734,1.22873520851135,0.0311699043959379
+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%29,102.981033325195,0.0,144.76171875,0.94494080543518,4.36311006546021,31.9720726013184,3.00996017456055,,1.8994026184082,43.5317001342773,0.658267617225647,0.178152412176132,2.0,1.02089488506317,42.1333465576172,-0.63554322719574,0.602699995040894,4.48923015594482,-0.352514266967773,403.256992340088,0.82184761762619,0.363247275352478,0.658694922924042,15.445704460144,38.8028831481934,1.56826853752136,7.98676729202271,2.12781453132629,1.00482678413391,0.0477531440556049
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,38.513671875,0.0,25.089879989624,0.0,2.0169792175293,34.9698524475098,1.28480136394501,18.4599990844727,0.825921177864075,28.9744453430176,-0.0576232820749283,0.0636829882860184,0.0,0.273515462875366,17.2318420410156,0.0239135846495628,1.14359998703003,1.69436240196228,-0.37551736831665,198.991994857788,0.936317026615143,1.30782091617584,0.538067936897278,8.23898410797119,12.4567699432373,0.86472499370575,2.25,1.02980756759644,0.445177972316742,0.0316177010536194
+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%29,77.4577255249023,0.0,132.849349975586,0.0,1.86692380905151,34.970157623291,1.16631376743317,41.8199996948242,0.624105930328369,33.3344345092773,0.213571786880493,0.215142905712128,0.0,0.297938764095306,21.232120513916,-0.0671512931585312,3.15240001678467,3.58105254173279,-0.325354844331741,249.031993865967,0.784857094287872,9.93762588500977,0.604029357433319,9.79407691955566,30.3532791137695,0.370448738336563,6.36999988555908,0.448966205120087,0.304342657327652,0.0491556227207184
+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%2C1H3,47.7671127319336,0.0,38.5113945007324,0.0,3.08568215370178,34.970157623291,2.22398972511292,,1.3208122253418,35.9199523925781,-0.0471463613212109,0.0721003115177155,0.0,0.793059766292572,25.2875881195068,-0.0450176931917667,1.34560000896454,4.61437702178955,-0.263880491256714,283.072993278503,0.927899658679962,1.81063938140869,0.507247269153595,11.8190212249756,18.7651062011719,1.04687249660492,4.5,1.46475899219513,0.621722519397736,0.0351316817104816
+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%2C1H2,70.3820724487305,0.0,68.2904052734375,0.16666667163372,5.06316947937012,34.9739608764648,3.19599485397339,40.4599990844727,2.09383940696716,68.8254623413086,-0.0542925596237183,0.124906070530415,0.0,1.20944762229919,34.3746070861816,-0.0322443544864655,3.95779991149902,2.49102020263672,-0.358533978462219,400.858989715576,0.875093936920166,15.6641807556152,0.546751141548157,14.5595951080322,16.4386825561523,2.87041640281677,3.34710741043091,3.54094767570496,1.22670710086823,0.0300670545548201
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,56.2761459350586,0.0,113.09733581543,0.0,0.0,14.0499534606934,0.0,23.7900009155273,0.0,2.35998797416687,0.0,0.354749709367752,0.0,0.0,1.16618525981903,0.0,0.567499995231628,1.4138900050753e-09,-0.443253338336945,26.0179996490479,0.64525032043457,0.322056263685226,0.666666686534882,1.02456390857697,26.1725597381592,0.0,0.0,0.0,0.0,0.0820948407053947
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,23.5326557159424,1.0,8.39983367919922,0.0,8.14529705047607,31.9740753173828,7.65718603134155,110.959999084473,4.77620124816895,38.5826110839844,0.207857683300972,0.0170093979686499,0.0,3.56829428672791,34.3139381408691,-0.19646829366684,3.01279997825623,2.95553016662598,-0.322603613138199,243.250001907349,0.982990622520447,9.07696342468262,0.516402721405029,11.6607990264893,11.8755874633789,3.29203581809998,6.12244892120361,5.67750644683838,2.19089031219482,0.024047689512372
+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%2C3H3,49.4028205871582,0.0,0.0,1.44224953651428,2.94912719726562,,2.04498720169067,71.5199966430664,1.43785881996155,31.6839733123779,0.039333138614893,0.0,4.0,0.70361715555191,27.7901458740234,0.091245673596859,2.53629994392395,2.66183042526245,,319.153991699219,1.0,6.43281745910645,0.420998185873032,12.3845481872559,8.9896879196167,1.25900554656982,5.5,1.68115901947021,0.838813781738281,0.0161180440336466
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,32.7568664550781,1.0,62.6518592834473,0.0,1.75136542320251,31.972677230835,0.33557802438736,87.4300003051758,0.0,20.6870937347412,0.206535488367081,0.18367363512516,1.0,0.0,20.7647323608398,-0.106848865747452,0.120399996638298,2.13360667228699,-0.310396999120712,133.068000793457,0.816326379776001,0.0144961597397923,0.537529528141022,5.28974771499634,14.6730451583862,0.91981852054596,2.66666674613953,0.488938212394714,0.589073300361633,0.0430163070559502
+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%29,58.3840065002441,0.0,116.513816833496,0.0,1.30667591094971,14.0080919265747,0.831776738166809,,0.469137102365494,14.1599283218384,0.281851977109909,0.28897026181221,0.0,0.238987594842911,14.6618528366089,-0.290753066539764,-0.613099992275238,2.1537492275238,-0.279203981161118,156.107997894287,0.711029708385468,0.375891596078873,0.610192656517029,6.43877744674683,27.7354412078857,0.277726292610168,2.49307489395142,0.365296095609665,0.310001134872437,0.0687877014279366
+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%2C1-2H3,37.9713706970215,,11.7663850784302,0.0,9.15103435516357,34.9688529968262,8.21018314361572,110.959999084473,5.11293649673462,51.2953643798828,0.201358571648598,0.0180336032062769,,4.05038070678711,42.2656745910645,-0.194342568516731,3.98539996147156,3.18855905532837,-0.322603493928909,326.746999740601,0.981966376304626,15.8834133148193,0.584188163280487,14.3969869613647,15.9953966140747,3.89029359817505,6.14400005340576,6.37894535064697,2.58399653434753,0.0245151463896036
+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,88.8947143554688,0.0,234.375030517578,0.200000002980232,5.86903953552246,,4.54733562469482,,3.71890878677368,34.5244216918945,-0.0961565524339676,0.419692069292068,2.0,2.40251278877258,29.6756954193115,0.0597569458186626,-0.017000000923872,2.37354397773743,,292.299997329712,0.580307960510254,0.000288999988697469,0.532698571681976,11.6245155334473,25.3418731689453,2.72970271110535,2.49343585968018,3.99146032333374,0.96083414554596,0.0453793369233608
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,0.0,,3.0,0.0,74.9217987060547,0.0,86.25,0.0,46.0090942382812,338.374053955078,,1.0,0.0,33.2377510070801,0.0,-2.40560007095337,,-7.51094722747803,138.917995452881,,5.78691148757935,,2.73203825950623,,0.0,,0.0,0.0,
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,40.4689521789551,,82.4673080444336,0.0,0.756193578243256,15.9949159622192,0.427994102239609,20.2299995422363,0.242140486836433,7.77446889877319,-0.00918847601860762,0.212357997894287,,0.0286887660622597,7.33209180831909,-0.000699272553902119,0.840300023555756,1.90331816673279,-0.360415607690811,88.0649976730347,0.787642002105713,0.706104099750519,0.491904020309448,3.83396482467651,19.4532203674316,0.086066298186779,1.5,0.0745356008410454,0.0745356008410454,0.0500931479036808
+InChI%3D1S%2FCBrN%2Fc2-1-3,32.266773223877,0.0,133.966873168945,0.0,0.0,78.9185180664062,0.0,23.7900009155273,0.0,46.6180801391602,-0.000206869022804312,0.585980772972107,0.0,0.0,7.81886053085327,0.0,0.729499995708466,1.35187738781184e-09,-0.240711137652397,105.921998977661,0.414019256830215,0.532170236110687,0.666666686534882,2.91117453575134,17.173469543457,0.0,0.0,0.0,0.0,0.0751179978251457
+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%2C1H3,87.5602951049805,0.0,102.279418945312,1.19526600837708,3.79345273971558,,2.41224527359009,95.9700012207031,1.51451098918915,48.0001564025879,0.0591758377850056,0.135577186942101,4.0,0.757214725017548,38.6269454956055,0.220341101288795,1.61039996147156,8.46979427337646,,434.644988059998,0.864422798156738,2.59338808059692,0.547046363353729,15.9510536193848,20.1666698455811,1.33146333694458,7.82840251922607,1.50493860244751,0.782682538032532,0.0267320685088634
+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%2C1H3,50.001781463623,0.0,41.8595314025879,0.0,3.24703359603882,15.9969310760498,2.09905982017517,40.5800018310547,1.38088130950928,26.6833953857422,-0.0325442887842655,0.0561876781284809,0.0,0.580627024173737,28.3249225616455,0.085862934589386,0.990599989891052,2.75450277328491,-0.342916786670685,302.223992347717,0.943812310695648,0.981288373470306,0.562239110469818,13.4619693756104,29.3158283233643,0.594517946243286,6.68244552612305,0.725646257400513,0.423495441675186,0.0393503792583942
+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%2C1H3,45.4105415344238,0.0,55.2100143432617,0.200000002980232,3.31069374084473,15.9979333877563,2.02693772315979,52.5999984741211,1.26641654968262,26.0978755950928,0.20719438791275,0.0860760360956192,2.0,0.595686554908752,25.9925518035889,-0.0427294597029686,1.53629994392395,4.99661684036255,-0.312027782201767,292.204992294312,0.913923978805542,2.36021757125854,0.510019779205322,13.1575727462769,22.5671215057373,0.689586639404297,6.42804956436157,0.850783288478851,0.34552201628685,0.0351836234331131
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,16.1855335235596,,0.0,0.0,1.25107300281525,12.1500825881958,0.713712811470032,0.0,0.407100260257721,8.0,-0.000278649618849158,0.0,,0.123928338289261,8.0,-4.63812102680095e-05,1.51470005512238,1.52790260314941,-0.210048526525497,96.0879974365234,1.0,2.2943160533905,0.568711757659912,5.09385824203491,10.5765295028687,0.253933906555176,1.79999995231628,0.253933906555176,0.117851130664349,0.0316998735070229
+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%2C1H3,67.5963668823242,0.0,190.150054931641,0.92028933763504,4.32777738571167,15.9997510910034,3.05996179580688,,1.96998369693756,26.8723449707031,0.0593535155057907,0.343849211931229,1.0,1.34899568557739,25.9925518035889,-0.117039069533348,-2.66849994659424,4.84919500350952,-0.392585426568985,296.192992210388,0.656150817871094,7.12089204788208,0.506648242473602,13.6243925094604,25.336296081543,1.04144847393036,6.09418296813965,1.39559316635132,0.64108020067215,0.0458157397806644
+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%2C1-5H3,32.3846549987793,0.0,14.6378583908081,0.0,3.46250462532043,14.0051031112671,2.23682713508606,27.9599990844727,1.2901850938797,23.079963684082,0.165028631687164,0.0210562814027071,0.0,0.725323855876923,24.1632976531982,-0.158543229103088,3.22140002250671,3.15579867362976,-0.244727745652199,270.22999382019,0.978943705558777,10.3774175643921,0.546408891677856,13.9604425430298,21.5213470458984,1.28525996208191,5.86419773101807,1.47128522396088,0.900179088115692,0.0309580471366644
+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%2C1-2H3,73.0126800537109,0.0,107.491653442383,0.111111111938953,4.33819580078125,34.969856262207,2.88491129875183,,1.86367797851562,49.3350105285645,0.29700893163681,0.184834942221642,2.0,0.98779582977295,35.3342971801758,-0.28104293346405,2.30010008811951,4.41056060791016,-0.329440176486969,398.082989692688,0.815165042877197,5.29046010971069,0.511947810649872,15.3218173980713,19.9217319488525,1.94238328933716,5.09342575073242,2.34762477874756,1.00164437294006,0.0342559814453125
+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%2C1-5H3,55.0366744995117,0.0,56.7791481018066,0.0,4.82290697097778,15.9979448318481,3.28390169143677,,2.03958749771118,35.1778411865234,-0.0151806613430381,0.0647805631160736,1.0,0.955175757408142,36.5707473754883,-0.102268852293491,2.26399993896484,5.09248447418213,-0.324989348649979,394.280990600586,0.935219466686249,5.12569618225098,0.634149372577667,18.7400798797607,30.9186496734619,1.81360375881195,8.06584358215332,2.34572005271912,1.89100027084351,0.0352757573127747
+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%29,62.1358604431152,0.0,146.318954467773,0.595275402069092,2.9913158416748,31.9720726013184,1.79952001571655,87.1399993896484,1.24403214454651,33.6772689819336,-0.213711097836494,0.281683802604675,2.0,0.64859277009964,31.4720516204834,0.20729586482048,2.63299989700317,3.2009642124176,-0.348256319761276,297.192994117737,0.718316197395325,6.93268918991089,0.614062368869781,11.3666276931763,15.5220918655396,1.5284651517868,4.76470565795898,1.51105725765228,1.05971682071686,0.0298821292817593
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,27.1464328765869,0.0,39.4450454711914,0.0,0.999393343925476,15.9949159622192,0.102062076330185,20.2299995422363,0.0,7.77446889877319,-0.0126671520993114,0.132484450936317,0.0,0.0,6.33209180831909,0.000635935924947262,0.222499996423721,1.34471333026886,-0.405012279748917,88.0649976730347,0.867515563964844,0.0495062507688999,0.357739746570587,4.73167085647583,10.288969039917,0.626202881336212,2.66666674613953,0.272406101226807,0.525750935077667,0.0345576591789722
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,37.1515884399414,0.0,50.1566886901855,0.0,2.98600840568542,31.972677230835,1.82686865329742,,1.01926302909851,22.3421745300293,-0.0144954202696681,0.110621586441994,1.0,0.72777646780014,19.0563793182373,-0.0335677973926067,0.739300012588501,2.59689021110535,-0.277196317911148,200.181998252869,0.889378428459167,0.546564519405365,0.553287744522095,9.81225776672363,18.6523208618164,1.90344846248627,2.53439998626709,2.20140957832336,1.72354829311371,0.0411380715668201
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,0.0,,2.4663667678833,3.44985365867615,16.0068874359131,2.38159418106079,127.449996948242,1.62139940261841,27.4212837219238,-0.251307457685471,,1.0,0.926616668701172,26.6567363739014,-0.146527543663979,-2.92689990997314,,-0.386504948139191,292.157992362976,,8.56674385070801,,11.0940160751343,,1.31305491924286,3.16534781455994,1.70420050621033,0.687337934970856,
+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%29,61.4902648925781,0.0,100.744514465332,2.07621812820435,2.02767515182495,,1.22511601448059,112.360000610352,0.715298771858215,20.9523086547852,0.0228537023067474,0.222182631492615,4.0,0.334464758634567,19.0445117950439,0.0647455826401711,0.467200011014938,3.75529885292053,,218.103995323181,0.777817368507385,0.218275845050812,0.551734030246735,8.12933444976807,20.1464099884033,0.9360431432724,3.25,1.07178688049316,0.46669140458107,0.0444310307502747
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,27.0263061523438,1.0,40.2886848449707,0.0,6.1216926574707,31.9730739593506,5.14186000823975,86.7099990844727,3.25746941566467,34.4548568725586,0.20266580581665,0.0752014666795731,1.0,2.11401557922363,34.3120613098145,-0.098823457956314,0.898800015449524,2.94696164131165,-0.310667276382446,247.215999603271,0.924798548221588,0.807841420173645,0.592674612998962,12.2131633758545,11.4610729217529,3.26287221908569,6.22222232818604,5.44970560073853,2.09599328041077,0.0213928427547216
+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%29,72.2204513549805,0.0,107.416564941406,1.5,3.73855066299438,31.9728298187256,2.43786215782166,107.699996948242,1.69425964355469,32.9456062316895,-0.0595823004841805,0.173708200454712,2.0,0.939475119113922,35.3634338378906,-0.00379008566960692,0.906199991703033,3.90749883651733,-0.358193814754486,316.252994537354,0.826291799545288,0.821198463439941,0.543578565120697,12.245964050293,27.6485748291016,1.33779466152191,4.34567880630493,1.52228581905365,0.790209114551544,0.0447117649018764
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,44.5937614440918,1.0,91.2320556640625,0.0,6.72856330871582,31.9730739593506,3.07140851020813,118.25,1.79480946063995,32.5893135070801,0.239044800400734,0.203713297843933,0.0,0.954594135284424,30.6388301849365,-0.154271006584167,1.04579997062683,2.22739577293396,-0.355053573846817,217.167000770569,0.796286702156067,1.09369766712189,0.602695345878601,9.70916080474854,17.4195957183838,4.25147008895874,4.59183692932129,3.88547134399414,2.26160097122192,0.0388964526355267
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,35.2861785888672,0.0,53.0438270568848,0.0,0.956023514270782,31.972677230835,0.597213566303253,63.189998626709,0.150000005960464,12.847728729248,0.0383092723786831,0.174488604068756,0.0,0.0,8.33452606201172,-0.00447946460917592,0.351799994707108,1.19791746139526,-0.266930758953094,96.1140003204346,0.825511395931244,0.123763240873814,0.415074676275253,4.20306777954102,12.268988609314,0.212132036685944,0.979591846466064,0.224999994039536,0.150000005960464,0.040359053760767
+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%29,62.1838226318359,0.0,94.7484741210938,0.0,1.8179452419281,14.0070991516113,1.15537774562836,97.7799987792969,0.664107263088226,16.7999401092529,0.137566208839417,0.190484449267387,0.0,0.312156647443771,16.1632976531982,-0.115240670740604,1.04729998111725,2.13633346557617,-0.279642194509506,190.144996643066,0.809515535831451,1.09683728218079,0.636581480503082,8.37831497192383,32.3300399780273,0.330944657325745,6.22222232818604,0.378841519355774,0.252519905567169,0.0649970397353172
+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%2C1-4H3,47.831729888916,0.0,99.6938934326172,0.142857149243355,5.05840015411377,15.9979372024536,2.90082335472107,52.5999984741211,1.89997231960297,29.0978755950928,0.124197535216808,0.132830679416656,2.0,1.04085147380829,26.9925518035889,-0.0349373295903206,-2.28920006752014,6.48647308349609,-0.316324681043625,328.237991333008,0.867169320583344,5.24043655395508,0.444273918867111,17.6871891021729,24.2710514068604,1.03025674819946,15.7526750564575,1.02661406993866,0.526099443435669,0.0323383957147598
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,56.9108963012695,0.0,0.0,0.5,3.62600493431091,34.9729766845703,2.02002215385437,34.1399993896484,1.01001107692719,54.4726943969727,-0.0752719342708588,0.0,2.0,0.458130538463593,25.0318050384521,-0.122439339756966,3.67490005493164,2.53225684165955,-0.192789793014526,295.33599281311,1.0,13.5048904418945,0.508673846721649,9.93317699432373,8.49552059173584,2.38675689697266,2.02040815353394,3.18857359886169,0.801852881908417,0.0185454767197371
+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%29,60.5980529785156,0.0,105.115219116211,0.0,3.97399973869324,31.9720726013184,2.89336085319519,,2.03223919868469,29.7566547393799,0.360644429922104,0.179075747728348,0.0,1.24576437473297,28.3329582214355,-0.303841650485992,2.09640002250671,2.14404296875,-0.325779736042023,286.250995635986,0.82092422246933,4.39489316940308,0.552817165851593,12.2235727310181,29.9056015014648,1.13754570484161,4.26035499572754,1.55003809928894,0.657960414886475,0.0509475991129875
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,52.5055198669434,0.0,25.6879367828369,0.0,3.06044721603394,34.9729766845703,2.68509030342102,,1.65385806560516,55.3382377624512,0.0288239698857069,0.055918425321579,0.0,0.713439524173737,27.4228706359863,-0.0950807183980942,2.91799998283386,1.80176317691803,-0.363728672266006,313.373991966248,0.944081544876099,8.514723777771,0.51855993270874,11.7239799499512,7.09283399581909,1.85770428180695,3.02972650527954,3.40512537956238,2.92533493041992,0.0154399368911982
+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%29,36.2170867919922,1.0,47.9975318908691,0.0,3.67634153366089,31.9726791381836,2.59409713745117,82.6699981689453,1.21840238571167,33.4615631103516,0.405420958995819,0.0800008475780487,1.0,0.812628924846649,32.4831008911133,-0.176020309329033,1.41159999370575,4.49995994567871,-0.293629437685013,281.187996864319,0.919999182224274,1.99261450767517,0.543428480625153,13.1371536254883,18.0656318664551,1.48969662189484,5.47919130325317,2.05764985084534,0.891286194324493,0.0301112532615662
+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%2C1-2H3,80.7350616455078,0.0,89.8127136230469,0.0,5.33173513412476,34.9688529968262,3.43300366401672,71.3499984741211,2.23324537277222,50.2622680664062,-0.0672165527939796,0.106957077980042,1.0,1.20035684108734,42.8561096191406,0.291839957237244,3.5731999874115,7.08590698242188,-0.31006520986557,480.743987083435,0.893042922019958,12.7677583694458,0.621566236019135,19.5999984741211,24.0929641723633,1.99712836742401,8.77198314666748,2.18428802490234,1.20931839942932,0.0286920759826899
+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%2C1-4H3,45.2373123168945,,63.7644882202148,0.0,5.44218969345093,15.9969310760498,3.73289752006531,39.439998626709,2.50396299362183,27.3234062194824,0.0590870305895805,0.0943594798445702,,1.29267776012421,28.6604595184326,-0.121481396257877,3.1421000957489,2.93384456634521,-0.376771479845047,312.238991737366,0.905640542507172,9.87279224395752,0.519071877002716,15.8266744613647,20.5291271209717,2.52641367912292,5.04166650772095,2.84829187393188,1.86685609817505,0.0303792580962181
+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%29,70.0622482299805,0.0,155.599029541016,0.111111111938953,3.94584107398987,31.9720726013184,2.73677349090576,,1.86054420471191,31.5311241149902,0.343611121177673,0.260995030403137,1.0,1.09915542602539,31.8893566131592,-0.302956193685532,0.984600007534027,2.39722681045532,-0.325787425041199,302.249995231628,0.739004969596863,0.969437181949615,0.558225810527802,12.2741861343384,35.7791595458984,1.26727521419525,4.11033010482788,1.64169728755951,0.62724781036377,0.0600144006311893
+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%29,63.9285316467285,0.0,116.29354095459,0.125,1.84429216384888,34.9693794250488,1.14014768600464,49.6599998474121,0.666793763637543,23.6216793060303,-0.0744911357760429,0.23585619032383,1.0,0.308752596378326,16.9482917785645,0.0461551249027252,0.967999994754791,1.44124948978424,-0.348469316959381,201.567995071411,0.764143824577332,0.937023997306824,0.574170589447021,8.45307636260986,22.3637351989746,0.527670443058014,3.96000003814697,0.615215361118317,0.330037713050842,0.0453561320900917
+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%29,43.7382850646973,,53.5447654724121,0.0,2.27131295204163,34.970157623291,1.06239056587219,35.8300018310547,0.713097870349884,30.9199523925781,0.164931923151016,0.111221462488174,,0.335849225521088,19.0664920806885,-0.107838593423367,1.82410001754761,1.54901909828186,-0.33541065454483,223.017994880676,0.888778507709503,3.32734084129333,0.578306555747986,9.34147834777832,15.4477043151855,1.16583096981049,3.59183669090271,0.832568526268005,0.670190572738647,0.0320874750614166
+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%29,30.0418586730957,0.0,37.5247535705566,0.0,2.61090803146362,14.0050954818726,1.80428862571716,,1.12569379806519,18.079963684082,0.118533045053482,0.0742797031998634,0.0,0.595653831958771,19.9971122741699,-0.0335477255284786,0.375900000333786,4.50090217590332,-0.226934418082237,210.174995422363,0.925720274448395,0.141300812363625,0.51658421754837,9.85009288787842,17.3208427429199,0.669819056987762,3.26326751708984,0.824690282344818,0.481305956840515,0.0342863574624062
+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%2C1-3H3,44.1109580993652,0.0,55.949047088623,0.0,3.04065036773682,34.9688529968262,2.05148530006409,29.5400009155273,1.33353197574615,27.6216793060303,0.0738404244184494,0.100083597004414,1.0,0.709822356700897,21.446569442749,-0.0806569904088974,1.62609994411469,4.18856811523438,-0.364863455295563,249.611993789673,0.899916410446167,2.64420127868652,0.419232368469238,11.9580812454224,18.5820255279541,1.05579257011414,4.26666688919067,1.60421061515808,0.445908010005951,0.0332401692867279
+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%29,43.4254570007324,0.0,84.710578918457,0.0,1.58411419391632,15.9982624053955,1.07918167114258,67.8399963378906,0.628866016864777,16.268913269043,-0.0213297419250011,0.18815965950489,0.0,0.280694365501404,15.4948320388794,0.0125794867053628,-0.560000002384186,1.70018541812897,-0.371994137763977,180.121995925903,0.811840355396271,0.31360000371933,0.502128779888153,8.31918334960938,19.6013355255127,0.435097366571426,3.96000003814697,0.557734251022339,0.316794484853745,0.0435386076569557
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,41.7580490112305,0.0,92.4983215332031,0.5,0.698866784572601,34.9698524475098,0.0,37.2999992370605,0.0,23.9744453430176,-0.135374665260315,0.329932421445847,1.0,0.0,10.5676584243774,0.0808032751083374,0.898899972438812,0.88548618555069,-0.330672234296799,138.936996459961,0.670067548751831,0.808021187782288,0.528896868228912,5.12324857711792,8.40684127807617,0.909124553203583,2.66666674613953,0.274969905614853,1.57687592506409,0.0299863759428263
+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%2C1-2H3,56.857982635498,1.0,64.0168304443359,0.0,3.21914744377136,34.9710578918457,2.32110929489136,54.5699996948242,1.30274033546448,51.8865509033203,0.51184868812561,0.107878684997559,1.0,0.725354433059692,36.5924949645996,-0.223836541175842,2.86739993095398,3.60494017601013,-0.28439337015152,345.46099281311,0.892121315002441,8.22198295593262,0.427708506584167,13.4294443130493,19.9359722137451,1.1301417350769,5.37890625,1.66108536720276,0.666405558586121,0.0335953272879124
+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%29,74.4316024780273,0.0,170.336761474609,1.42381393909454,5.91994714736938,31.9730739593506,4.81633806228638,,2.80532360076904,43.7022590637207,0.681259274482727,0.263417065143585,3.0,1.55746257305145,41.7238388061523,-0.659790098667145,-0.912899971008301,3.2646050453186,-0.381221443414688,374.294996261597,0.736582934856415,0.833386421203613,0.629118323326111,15.1983518600464,28.8514595031738,2.41969585418701,5.7362961769104,3.93861365318298,1.09137368202209,0.0446173064410686
+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%29,79.8873519897461,0.0,196.806106567383,1.19526600837708,2.75942301750183,16.0000019073486,1.68989014625549,122.209999084473,1.01620769500732,25.592321395874,-0.0141092110425234,0.341227203607559,2.0,0.507524609565735,23.4911079406738,0.10906533151865,-0.069300003349781,2.40529775619507,-0.351432591676712,276.162993431091,0.658772766590118,0.004802490118891,0.481906175613403,11.599401473999,32.0142936706543,0.78269076347351,7.19999980926514,0.855425953865051,0.497386634349823,0.0555071607232094
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,34.1018409729004,0.0,49.9021301269531,0.0,1.61673283576965,15.9987049102783,0.847333788871765,38.689998626709,0.577868759632111,15.3234071731567,-0.18301248550415,0.098536342382431,0.0,0.225805878639221,13.6604595184326,0.262769639492035,-1.25660002231598,3.00985431671143,-0.415140688419342,168.106995582581,0.901463687419891,1.57904350757599,0.556861937046051,8.95394420623779,17.2992134094238,0.260428100824356,9.91735553741455,0.207299575209618,0.349240839481354,0.0341588892042637
+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%29,137.473236083984,0.0,269.530700683594,3.47503423690796,9.67719078063965,16.0073261260986,7.09108352661133,,4.05721950531006,60.4280853271484,-0.0931890979409218,0.191275104880333,2.0,2.88252711296082,59.1438407897949,-0.405393540859222,-1.67079997062683,7.91839408874512,-0.392889469861984,654.389983177185,0.808724880218506,2.79157257080078,0.505464255809784,29.2009086608887,53.7973022460938,4.62308788299561,11.2753019332886,6.98407697677612,2.96679353713989,0.0381777808070183
+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%2C1-9H3,47.8978271484375,0.0,85.874267578125,0.0,8.08390712738037,15.9983177185059,5.55687665939331,,3.8485734462738,36.3234062194824,0.0370870716869831,0.0909428820014,1.0,2.95050573348999,36.6604614257812,-0.0235387235879898,3.40000009536743,6.05467414855957,-0.361250221729279,420.337988853455,0.909057140350342,11.5600004196167,0.455421626567841,23.7349700927734,28.1375465393066,3.52833533287048,9.43638515472412,4.37460660934448,2.27511954307556,0.0297983288764954
+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%2C1-4H3,35.1299743652344,1.0,24.941047668457,0.0,5.00952100753784,34.9688529968262,3.93330073356628,,1.57692515850067,40.8942909240723,0.52204954624176,0.0403062514960766,0.0,1.187131524086,35.3296318054199,-0.417665988206863,2.46679997444153,4.15855550765991,-0.309645444154739,296.610997200012,0.959693729877472,6.08510208129883,0.529290378093719,13.5185022354126,19.8008556365967,2.24634003639221,4.56599283218384,3.47556567192078,1.45091605186462,0.0319993905723095
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,57.0153617858887,0.0,174.612548828125,0.25,1.5522872209549,15.9969205856323,1.03326463699341,,0.586029410362244,13.3234071731567,0.191299796104431,0.504444360733032,2.0,0.228284925222397,13.3283681869507,-0.194822862744331,0.797599971294403,2.26308250427246,-0.260433107614517,144.08499622345,0.495555639266968,0.636165738105774,0.589273273944855,5.53414583206177,22.0645904541016,0.488132447004318,1.20982992649078,0.624801576137543,0.227670907974243,0.0637431740760803
+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%29,59.9447021484375,0.0,35.4018211364746,0.0,2.69405269622803,34.9710578918457,1.92209410667419,,1.02991676330566,40.5782127380371,0.332010716199875,0.064194418489933,0.0,0.569130718708038,24.1846942901611,-0.30659219622612,2.47140002250671,1.67088782787323,-0.249933585524559,270.485994338989,0.935805559158325,6.10781812667847,0.607161104679108,10.3129959106445,21.1727504730225,0.887323915958405,3.49519896507263,1.20024490356445,0.611441671848297,0.0383927226066589
+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%2C1-3H3,51.0755996704102,0.0,58.1368827819824,0.0,3.51350402832031,34.9688529968262,2.16137981414795,,1.42522156238556,29.5671863555908,-0.0145787950605154,0.096494421362877,0.0,0.809523463249207,24.4747428894043,0.0407898910343647,1.8264000415802,4.44956398010254,-0.386293739080429,273.637993812561,0.903505563735962,3.33573698997498,0.402335226535797,12.9066362380981,28.6993350982666,1.84209561347961,4.4963264465332,1.96670854091644,1.86937499046326,0.0476345792412758
+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%29,37.0946884155273,0.0,90.4026412963867,0.0,2.15657901763916,15.9959211349487,1.25079143047333,41.8199996948242,0.765044212341309,15.9089260101318,0.203986078500748,0.21075850725174,0.0,0.35068091750145,15.3286466598511,-0.0866204723715782,2.53099989891052,3.70415782928467,-0.325478762388229,178.125995635986,0.78924149274826,6.40596103668213,0.519066333770752,8.95737648010254,17.1581153869629,0.984261572360992,3.27272725105286,1.09240770339966,0.5357546210289,0.0400012545287609
+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%2C1-2H3,67.963134765625,0.0,103.598106384277,0.0,4.89270734786987,34.9688529968262,3.31338143348694,59.3199996948242,2.07508087158203,40.3961486816406,-0.0447267293930054,0.13726632297039,1.0,1.06729102134705,35.7783813476562,0.105105876922607,3.35470008850098,4.98861169815063,-0.310033977031708,397.731989860535,0.862733662128448,11.2540121078491,0.571133673191071,17.54345703125,22.6451168060303,1.71170926094055,7.25925922393799,2.17175650596619,1.041219830513,0.0300045236945152
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,66.1641693115234,1.0,176.837326049805,1.5,0.817658960819244,34.9693794250488,0.495680689811707,67.3399963378906,0.0,22.6865749359131,0.0410176515579224,0.485088437795639,1.0,0.0,16.836332321167,-0.136529713869095,-0.504700005054474,0.949475824832916,-0.322435289621353,138.445998191833,0.514911532402039,0.254722088575363,0.543015599250793,4.52193832397461,27.4982147216797,0.189651370048523,6.0,0.242444276809692,0.323007196187973,0.0754312798380852
+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%2C1-3H3,31.0089092254639,1.0,15.1778030395508,0.0,8.20161628723145,31.9743137359619,6.32731533050537,110.959999084473,4.08583784103394,43.5826110839844,0.170600742101669,0.022775687277317,0.0,1.85509049892426,40.3139381408691,-0.111669637262821,2.68889999389648,3.23914361000061,-0.321443617343903,303.305000305176,0.97722429037094,7.23018312454224,0.488360852003098,14.2630929946899,13.9220285415649,3.61812400817871,5.68047332763672,5.33788919448853,2.46305584907532,0.0208912827074528
+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%29,79.9821472167969,1.0,280.480865478516,2.58640933036804,0.753125965595245,30.9745693206787,0.4094018638134,116.669998168945,0.181055873632431,19.8827476501465,-0.163007602095604,0.763651371002197,2.0,0.0934911370277405,18.8811492919922,0.321017652750015,-1.36829996109009,1.1124552488327,-0.338923841714859,161.008997917175,0.236348643898964,1.8722448348999,0.53581839799881,5.24350690841675,30.3069953918457,0.166378632187843,9.14285755157471,0.137022063136101,0.387556940317154,0.0825153589248657
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,41.449161529541,0.0,108.59366607666,0.200000002980232,1.78814971446991,15.9982604980469,1.12474882602692,40.4599990844727,0.644570469856262,13.5489377975464,-0.00136778992600739,0.272870987653732,0.0,0.211075142025948,12.6641836166382,0.0017636037664488,1.63779997825623,2.35234141349792,-0.386317282915115,152.107995986938,0.72712904214859,2.68238878250122,0.525622189044952,7.62647819519043,21.8067817687988,1.32165634632111,2.49307489395142,1.55267477035522,1.46125411987305,0.0547954402863979
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,41.3977584838867,0.0,41.7635459899902,0.5,1.25118947029114,16.0168724060059,0.718813240528107,86.1800003051758,0.427555739879608,13.6289024353027,-0.0179443098604679,0.119752623140812,2.0,0.120613142848015,12.6054878234863,-0.0474402830004692,-1.54639995098114,2.43314909934998,-0.323234558105469,146.084997177124,0.880247354507446,2.391352891922,0.545056045055389,5.65046167373657,17.0530052185059,0.43682649731636,2.21453285217285,0.44450169801712,0.281375914812088,0.0488977134227753
+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,58.7025184631348,0.0,37.7114562988281,0.5,3.33471846580505,34.969856262207,2.04089665412903,51.75,1.48363316059113,41.8766670227051,0.0960194766521454,0.0707124844193459,2.0,0.844115853309631,32.5745506286621,-0.0200872048735619,2.25780010223389,2.41340565681458,-0.228324994444847,295.101994514465,0.929287493228912,5.09766101837158,0.558093428611755,10.9784440994263,19.3780422210693,1.26994800567627,3.99583768844604,1.31172931194305,0.8663010597229,0.0363356284797192
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,0.0,,0.0,2.0,119.902191162109,1.15470051765442,0.0,0.666666686534882,115.686866760254,0.0,,0.0,0.0,18.0,0.0,,,-0.181186482310295,72.0659980773926,,,,10.3923044204712,,0.0,14.222222328186,0.0,0.0,
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,25.728931427002,0.0,11.9611234664917,0.0,5.44647932052612,15.9959239959717,3.76619219779968,,2.85960912704468,21.5489387512207,-0.1067750826478,0.021153636276722,0.0,1.70617842674255,23.3283672332764,0.132175609469414,2.51659989356995,2.54385542869568,-0.369983077049255,248.195993423462,0.978846371173859,6.33327579498291,0.574255585670471,13.1090250015259,16.1974849700928,3.44332981109619,2.60302448272705,4.40237998962402,1.58112061023712,0.0286457818001509
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,16.8162307739258,0.0,3.71100640296936,0.0,4.20304012298584,31.9750728607178,1.94427692890167,121.26000213623,1.28772461414337,37.2309875488281,0.0841490626335144,0.00813776813447475,0.0,0.840137720108032,24.8040046691895,0.00510031124576926,3.15580010414124,1.69494140148163,-0.308454602956772,228.348003387451,0.99186223745346,9.95907402038574,0.677676200866699,10.4639129638672,10.8556280136108,2.79835605621338,5.32544374465942,2.04103374481201,1.02779829502106,0.0238050222396851
+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%29,40.6389999389648,0.0,96.8593444824219,0.0,2.31221318244934,15.9959230422974,1.83155691623688,45.060001373291,0.696482062339783,18.268913269043,0.221973538398743,0.204629391431808,0.0,0.450664043426514,17.8272018432617,-0.104654677212238,1.8555999994278,2.41081404685974,-0.325537025928497,204.143995285034,0.795370578765869,3.44325137138367,0.521224319934845,10.4045896530151,19.9321212768555,1.09283721446991,3.76923084259033,1.8691246509552,0.677049815654755,0.0421094968914986
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,54.6157989501953,0.0,115.540962219238,1.30139529705048,1.4763765335083,,0.858450591564178,97.4599990844727,0.466823786497116,16.8178520202637,0.0233176965266466,0.317725419998169,3.0,0.211075484752655,15.1034860610962,-0.0592423751950264,-1.03629994392395,2.26652693748474,,176.086996078491,0.682274580001831,1.07391774654388,0.490830421447754,6.42857313156128,18.5476741790771,0.551549732685089,2.72108840942383,0.561210513114929,0.312949061393738,0.0510041452944279
+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%2C9H2,51.9758338928223,0.0,22.3254337310791,0.0,3.65130186080933,34.970157623291,2.66158413887024,,1.52466058731079,35.9199523925781,0.0162620153278112,0.0352904051542282,0.0,1.00441408157349,25.3985843658447,0.082661084830761,2.0929000377655,4.66806030273438,-0.367441564798355,283.072993278503,0.96470957994461,4.38023042678833,0.443259358406067,12.2526407241821,22.760404586792,1.22619640827179,4.5,1.72813856601715,0.677426218986511,0.0359779745340347
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,19.7029590606689,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.0,0.0,10.7127532958984,-0.00265132472850382,0.0,0.0,0.0,3.95173740386963,0.0,1.00199997425079,0.710888385772705,-0.193793177604675,59.4749984741211,1.0,1.00400400161743,0.634453892707825,2.41835045814514,6.73031711578369,0.0,0.0,0.0,0.0,0.0303369630128145
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,29.4156513214111,0.0,0.0,0.5,1.96331775188446,,1.3675183057785,34.1399993896484,0.900191307067871,14.9089260101318,-0.0162229556590319,0.0,2.0,0.399133712053299,15.2731170654297,-0.0115078771486878,-0.0465999990701675,3.11048913002014,,166.114995956421,1.0,0.00217155995778739,0.559145390987396,6.80516195297241,12.2998514175415,0.584611296653748,1.91999995708466,0.79638934135437,0.257319629192352,0.0312785431742668
+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%29,53.0134658813477,0.0,77.1507949829102,0.0,2.16759896278381,,1.3986439704895,,0.644287526607513,23.3421745300293,0.0412155240774155,0.143075168132782,0.0,0.269269406795502,21.3062553405762,0.0456386096775532,0.516099989414215,1.32479310035706,,212.192997932434,0.856924831867218,0.266359210014343,0.582897126674652,8.47770118713379,24.2516670227051,0.419836312532425,3.81096410751343,0.503469109535217,0.301312297582626,0.0449744053184986
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,48.2610054016113,0.0,0.0,0.0,4.0044116973877,34.9739570617676,2.00220584869385,0.0,1.00110292434692,58.2765197753906,-0.0946522802114487,0.0,0.0,0.45367643237114,23.7104244232178,-0.0473261401057243,3.61560010910034,2.84248518943787,-0.167001381516457,284.783992767334,1.0,13.0725631713867,0.465667307376862,9.80336093902588,5.23763799667358,2.77899146080017,1.5625,3.65978360176086,0.85042005777359,0.013631041161716
+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%29,105.875762939453,0.0,181.570175170898,1.42381393909454,3.87954211235046,31.9720726013184,2.63299870491028,154.190002441406,1.57254135608673,49.9971656799316,0.988088190555573,0.252197057008743,3.0,0.821957111358643,47.0432205200195,-0.931849837303162,1.66499996185303,4.44875240325928,-0.33505117893219,456.244990348816,0.747802913188934,2.77222490310669,0.444798350334167,15.658763885498,30.2446899414062,1.39180076122284,8.6982250213623,1.88547956943512,0.827982544898987,0.0420092232525349
+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%2C1-2H3,82.1918106079102,0.0,101.906379699707,0.0,5.42592525482178,34.9688529968262,3.28058481216431,59.3199996948242,2.18721675872803,45.9022827148438,-0.0640037804841995,0.1235296651721,1.0,1.15254080295563,38.523738861084,0.162132665514946,3.92319989204407,4.43463897705078,-0.31004136800766,430.703988075256,0.87647032737732,15.3914985656738,0.649363875389099,17.4452991485596,21.1880264282227,2.65281128883362,6.53333330154419,2.64596772193909,1.72739160060883,0.0256838668137789
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,30.47483253479,0.0,0.0,0.0,1.30749583244324,34.9701538085938,0.681525647640228,0.0,0.59917026758194,23.4255065917969,-0.00233003846369684,0.0,0.0,0.125988155603409,11.9034748077393,-0.00136178592219949,2.14079999923706,2.04134893417358,-0.178569987416267,142.971996307373,1.0,4.58302450180054,0.406335711479187,5.57718801498413,10.0197248458862,0.436435788869858,1.79999995231628,0.344206035137177,0.377964466810226,0.0286854058504105
+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%29,57.4140777587891,0.0,93.5751724243164,0.5,2.64384078979492,34.9708557128906,1.41685914993286,46.5299987792969,1.00280737876892,40.4616661071777,-0.194338232278824,0.220432192087173,1.0,0.445324182510376,22.1835803985596,0.164240017533302,1.56299996376038,2.47383499145508,-0.348562806844711,262.454993247986,0.779567837715149,2.44296908378601,0.532728791236877,9.89744091033936,8.11983585357666,1.36522090435028,3.5,1.24924266338348,0.720471560955048,0.0191276501864195
+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%2C1-2H3,62.5548896789551,0.0,89.9606246948242,0.0,3.6948127746582,34.9688529968262,2.40124607086182,,1.60073208808899,37.5306053161621,-0.152308851480484,0.117302425205708,1.0,0.746604859828949,32.9411239624023,0.277015149593353,1.98339998722076,5.11922979354858,-0.332375556230545,355.671991348267,0.882697582244873,3.9338755607605,0.588906288146973,15.0645732879639,24.9687652587891,1.03859579563141,5.99728393554688,1.22557258605957,0.672832727432251,0.0325575396418571
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,18.5866222381592,0.0,18.8790092468262,0.0,1.64982986450195,14.003077507019,1.13416683673859,26.0200004577637,0.779039084911346,7.35998821258545,-0.00447217142209411,0.0627925470471382,0.0,0.117851130664349,7.16618537902832,-0.000343292398611084,-2.24029994010925,1.62480771541595,-0.327500313520432,86.072998046875,0.937207460403442,5.01894426345825,0.493608266115189,4.69023466110229,12.0631713867188,0.235702261328697,1.5,0.25,0.16666667163372,0.0401227250695229
+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%29,51.5459289550781,0.0,57.184497833252,1.5,1.67259275913239,31.9728298187256,1.00856387615204,110.029998779297,0.623534619808197,23.9456043243408,0.0752434656023979,0.136847257614136,2.0,0.313660830259323,25.1114349365234,0.0536388121545315,-0.723200023174286,2.28665065765381,-0.302514046430588,208.153997421265,0.863152742385864,0.52301824092865,0.498581886291504,7.84846973419189,19.0714721679688,0.610434114933014,4.3878116607666,0.623062372207642,0.565622448921204,0.0456396192312241
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,47.7446441650391,0.0,109.774169921875,0.142857149243355,1.72709548473358,15.9992876052856,0.978095650672913,52.5999984741211,0.57672393321991,17.0978755950928,0.200271517038345,0.255044847726822,2.0,0.270205736160278,15.9925518035889,-0.0743746683001518,1.03460001945496,1.57788169384003,-0.346040546894073,184.105995178223,0.744955122470856,1.07039713859558,0.548164963722229,7.9423942565918,18.4404277801514,0.50809121131897,3.27272725105286,0.528737425804138,0.25,0.0428437404334545
+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%29,89.7928695678711,0.0,141.412704467773,2.19557762145996,3.72386336326599,,2.46102857589722,118.480003356934,1.58153247833252,51.7134284973145,0.121464982628822,0.210409641265869,4.0,0.81821471452713,44.0287208557129,-0.0368135124444962,0.591000020503998,1.89612805843353,,428.686990737915,0.789590358734131,0.349281013011932,0.550386905670166,14.9818801879883,20.7228946685791,1.48486232757568,7.038733959198,1.75102126598358,1.25786304473877,0.0308338422328234
+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%2C1-3H3,41.4936866760254,0.0,27.482105255127,0.0,4.55578422546387,15.9969339370728,2.99976396560669,27.6900005340576,1.84432637691498,30.3234062194824,-0.0238341130316257,0.0397314988076687,0.0,1.02273321151733,31.9925518035889,0.0377779640257359,3.30640006065369,4.95485830307007,-0.375221908092499,348.271990776062,0.96026849746704,10.9322805404663,0.377066344022751,16.8516178131104,24.6605262756348,1.82908844947815,7.33506965637207,2.1013240814209,1.36241543292999,0.0356522798538208
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,44.1066131591797,0.0,18.8790092468262,0.5,1.90005350112915,,1.15187275409698,60.1599998474121,0.591205477714539,29.6944217681885,-0.0212455000728369,0.0512764751911163,2.0,0.284130305051804,17.3427772521973,-0.033577099442482,0.692099988460541,2.08637404441833,,202.983995437622,0.948723495006561,0.479002416133881,0.522872805595398,7.26354789733887,10.2392530441284,0.94173264503479,2.25,1.09986865520477,0.511299014091492,0.0278104022145271
+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%29,95.1130599975586,0.0,201.100662231445,1.31037068367004,3.97224426269531,31.9720726013184,2.69823408126831,,1.69896376132965,40.9889869689941,0.59689736366272,0.256892114877701,3.0,0.9185471534729,41.7160797119141,-0.703916966915131,0.284000009298325,3.74510788917542,-0.361758947372437,392.263993263245,0.743107855319977,0.080655999481678,0.58719927072525,15.699312210083,40.9248580932617,1.22102105617523,7.65052080154419,1.68742859363556,0.840790271759033,0.0522786639630795
+InChI%3D1S%2FCClN%2Fc2-1-3,36.4181175231934,0.0,134.515472412109,0.0,0.0,34.9693794250488,0.0,23.7900009155273,0.0,11.0727415084839,0.00706765288487077,0.613958120346069,0.0,0.0,4.11792278289795,0.0,0.620500028133392,4.57332227643548e-10,-0.235854759812355,61.4709987640381,0.386041909456253,0.38502025604248,0.666666686534882,2.08110690116882,19.1433963775635,0.0,0.0,0.0,0.0,0.0873746573925018
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,0.0,,0.0,5.94784021377563,27.9769287109375,4.53839540481567,,3.46967554092407,29.5519638061523,0.0073405560106039,,0.0,2.2895667552948,29.3695545196533,0.00651648081839085,1.63359999656677,,-0.239387154579163,288.267993927002,,2.66864895820618,,12.1555290222168,,2.27472257614136,4.26035499572754,3.15866279602051,0.98254805803299,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,22.8834400177002,0.0,0.0,0.0,1.03527474403381,12.1500825881958,0.589121699333191,0.0,0.335167527198792,8.0,0.0,0.0,0.0,0.0823979601264,8.0,0.0,1.91530001163483,1.83062970638275,-0.207942187786102,96.0879974365234,1.0,3.66837406158447,0.523337244987488,4.67120838165283,12.3647565841675,0.179152488708496,1.79999995231628,0.174792468547821,0.096225045621395,0.0345318131148815
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,48.4980850219727,0.0,59.0904541015625,0.200000002980232,3.47140550613403,34.9688529968262,2.40588784217834,46.6100006103516,1.60089433193207,31.3961486816406,-0.0641415268182755,0.0957130715250969,2.0,0.910751640796661,24.7786617279053,0.222382694482803,1.1467000246048,3.65704727172852,-0.314977467060089,289.632992744446,0.904286921024323,1.3149209022522,0.383494913578033,13.5734367370605,20.2700595855713,1.15230226516724,5.28979587554932,1.76410114765167,0.462558060884476,0.0328328795731068
+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%29,54.4629135131836,0.0,99.9542999267578,0.0,3.67008090019226,31.9720726013184,2.44198513031006,,1.7319929599762,26.7566547393799,0.360099762678146,0.164593562483788,0.0,1.05641639232635,24.3329582214355,-0.304866284132004,0.914699971675873,3.42483830451965,-0.325772821903229,250.21799659729,0.835406422615051,0.836676061153412,0.5727499127388,11.2510347366333,27.8294696807861,0.842056930065155,3.99583768844604,1.13996815681458,0.453836262226105,0.0458264537155628
+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%29,48.5170669555664,0.0,62.5168609619141,0.0,2.42682385444641,34.970157623291,1.11445260047913,45.060001373291,0.699345469474792,32.6944198608398,-0.0297609008848667,0.13116155564785,0.0,0.341015696525574,20.7858657836914,0.108924016356468,1.66999995708466,1.7509822845459,-0.333910256624222,239.016994476318,0.868838429450989,2.78889989852905,0.570197641849518,9.74972629547119,17.2780456542969,1.11230373382568,3.81096410751343,0.889656066894531,0.53787088394165,0.0362496674060822
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,21.8306713104248,0.0,34.5690460205078,0.0,2.98719000816345,15.9979438781738,2.15188241004944,20.2299995422363,1.3444105386734,11.7744693756104,-0.0120851658284664,0.0926028341054916,0.0,0.915320217609406,11.3320922851562,-0.00141777843236923,0.656300008296967,1.77443695068359,-0.417630910873413,136.108996391296,0.907397150993347,0.430729687213898,0.522745966911316,7.87793493270874,10.4194469451904,1.52066850662231,2.21453285217285,1.88056206703186,0.863500475883484,0.0279113966971636
+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%2C1-2H3,45.2087364196777,1.0,19.4517688751221,0.0,4.97243309020996,34.971061706543,3.59452939033508,82.4800033569336,1.83714950084686,55.5998229980469,0.329808801412582,0.0330319441854954,0.0,1.00972270965576,38.3745613098145,-0.25175353884697,3.70840001106262,4.21837139129639,-0.309416651725769,339.502995491028,0.966968059539795,13.7522306442261,0.479280769824982,13.6315879821777,17.294979095459,2.22813415527344,4.56599283218384,3.04332137107849,1.41261446475983,0.0293694008141756
+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%29,53.1341552734375,0.0,68.0698699951172,0.0,2.89777374267578,19.0012588500977,2.00633978843689,41.8199996948242,1.20643925666809,29.4150581359863,0.0860730707645416,0.116269662976265,0.0,0.56406170129776,27.0740013122559,0.00443347822874784,2.43659996986389,3.59370565414429,-0.344735622406006,307.185991287231,0.883730351924896,5.93701934814453,0.548815250396729,12.6327209472656,19.0531768798828,0.927522778511047,5.78566741943359,1.21761894226074,0.706757128238678,0.0325445979833603
+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%29,78.44970703125,0.0,183.084381103516,0.25,2.74128437042236,34.9688529968262,1.67415964603424,61.689998626709,1.02911341190338,33.9857559204102,0.21894645690918,0.312079906463623,1.0,0.438368439674377,26.4442329406738,-0.349236398935318,1.50849997997284,1.80496454238892,-0.344065010547638,301.614992141724,0.687920093536377,2.27557229995728,0.538547813892365,11.2339496612549,30.8423404693604,0.82417219877243,5.0,0.906366407871246,0.539568066596985,0.052572887390852
+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%29,34.8889541625977,0.0,30.6305274963379,0.0,2.72152900695801,31.9720726013184,1.92604613304138,,1.23251724243164,23.9276924133301,0.381152480840683,0.054450336843729,0.0,0.858242869377136,21.0014228820801,-0.371913105249405,1.9815000295639,6.25485420227051,-0.284390568733215,222.21199798584,0.945549666881561,3.92634224891663,0.479074984788895,11.5337657928467,20.4682598114014,1.01815342903137,5.26446294784546,1.47036910057068,1.55484712123871,0.0363853871822357
+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%2C1-5H3,45.7310028076172,0.0,73.134880065918,0.200000002980232,3.14649605751038,15.9979314804077,2.18896913528442,55.8400001525879,1.27129185199738,23.4578647613525,-0.046521820127964,0.12465101480484,2.0,0.611510455608368,22.4911079406738,0.33311465382576,0.866400003433228,4.06993579864502,-0.374831587076187,258.167993545532,0.87534898519516,0.750648975372314,0.39661893248558,12.5967149734497,21.6118965148926,1.35819792747498,4.4963264465332,2.019127368927,0.65088826417923,0.0368352942168713
+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%29,50.2631759643555,0.0,106.02165222168,0.0,1.65579080581665,15.9959230422974,0.96049278974533,57.4199981689453,0.639119148254395,18.6289024353027,0.294630765914917,0.18296779692173,0.0,0.280723690986633,18.1595726013184,-0.179339334368706,0.404100000858307,2.81422257423401,-0.325512439012527,206.139995574951,0.817032217979431,0.163296803832054,0.53059858083725,9.58385372161865,27.2123317718506,0.40736648440361,5.77777767181396,0.394677221775055,0.44160071015358,0.046961922198534
+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%29,39.7898826599121,1.0,57.389289855957,0.0,3.19294619560242,34.9688529968262,1.76651644706726,57.3699989318848,1.22604632377625,34.0465621948242,0.407260537147522,0.107681848108768,1.0,0.592036783695221,30.0952663421631,-0.195565566420555,2.24810004234314,2.37608957290649,-0.296695500612259,272.56299495697,0.89231812953949,5.05395364761353,0.602408051490784,12.2618455886841,16.878101348877,2.02742528915405,4.26666688919067,2.00426173210144,1.76937770843506,0.0316690653562546
+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%2C13H2,62.8686866760254,0.0,56.8726463317871,0.0,4.73718118667603,34.9688529968262,3.21455359458923,,2.22136640548706,33.1527061462402,-0.0021117920987308,0.0794949010014534,0.0,1.28171324729919,29.308837890625,-0.0507647804915905,1.76900005340576,5.96955442428589,-0.289559066295624,319.689992904663,0.920505106449127,3.12936091423035,0.404557704925537,14.2600069046021,31.407543182373,1.75826609134674,5.01925945281982,2.29368257522583,0.928746819496155,0.0439005345106125
+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%29,81.1868667602539,0.0,131.727890014648,0.5,3.10441184043884,34.9688529968262,1.81282818317413,,1.19936168193817,39.6767501831055,-0.0518971160054207,0.198014363646507,1.0,0.543087422847748,31.0220146179199,0.075936384499073,2.0378999710083,1.97265768051147,-0.334130376577377,350.614990234375,0.801985621452332,4.15303659439087,0.600665152072906,12.9284105300903,21.3026905059814,1.11066746711731,6.04640102386475,1.081822514534,0.733419120311737,0.0320223644375801
+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%29,49.9168510437012,,50.2668571472168,0.0,2.21659779548645,34.9701538085938,1.07499957084656,32.5900001525879,0.706988573074341,29.559965133667,-0.00109663745388389,0.0991284176707268,,0.341370403766632,17.5679378509521,-0.022501839324832,1.6985000371933,1.58487200737,-0.348026484251022,209.010994911194,0.900871574878693,2.88490223884583,0.571729421615601,8.60137176513672,18.1137619018555,0.960093557834625,3.32409977912903,0.797893106937408,0.472573101520538,0.0357211232185364
+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%2C1-3H3,68.9300155639648,0.0,57.2433624267578,0.0,3.86300849914551,19.0012626647949,2.43346571922302,69.4800033569336,1.55989801883698,37.3239860534668,-0.061580378562212,0.0729551911354065,1.0,0.764832019805908,34.8451194763184,0.0359046123921871,2.73810005187988,4.59159708023071,-0.31399068236351,389.223989486694,0.927044808864594,7.49719142913818,0.578812777996063,15.9872226715088,26.3839511871338,1.31620895862579,7.57119989395142,1.49905526638031,0.684409618377686,0.0336256697773933
+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%29,37.1307830810547,0.0,61.9781646728516,0.0,2.90400981903076,15.9979457855225,1.98200595378876,,1.24642074108124,16.8544330596924,0.186295419931412,0.120428465306759,0.0,0.787663698196411,16.3292026519775,-0.198853492736816,-1.24339997768402,3.36045026779175,-0.400744020938873,190.140995979309,0.879571557044983,1.54604351520538,0.452314615249634,9.95490550994873,17.9724578857422,0.963741898536682,3.81096410751343,1.29813599586487,0.433186739683151,0.0349219031631947
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,31.9255027770996,2.0,39.3328132629395,0.0,13.5658483505249,31.9750823974609,13.7110996246338,171.320007324219,11.2262506484985,57.9097175598145,0.397346585988998,0.059661291539669,0.0,12.0262660980225,55.9487342834473,-0.366467952728271,4.13350009918213,4.58633232116699,-0.322603464126587,362.311002731323,0.940338730812073,17.085823059082,0.702743232250214,16.7507877349854,16.9363098144531,6.58407163619995,8.0,11.3550128936768,4.38178062438965,0.025689547881484
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,40.607048034668,0.0,16.2189464569092,0.0,3.87249732017517,34.9710578918457,2.69311714172363,45.6100006103516,1.10713028907776,46.4004707336426,0.101045526564121,0.0294663812965155,1.0,0.616293370723724,25.0254306793213,-0.0436875633895397,2.40720009803772,2.59909772872925,-0.267477780580521,288.541995048523,0.97053360939026,5.79461193084717,0.415729433298111,12.8436946868896,13.6747341156006,2.4761700630188,5.77777767181396,3.21433639526367,1.22461128234863,0.0248440876603127
+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,47.4085884094238,0.0,8.27099514007568,0.0,3.36758232116699,34.970157623291,2.1705105304718,,1.30794787406921,36.8654594421387,-0.0761639997363091,0.0150587083771825,0.0,0.587034225463867,27.2881927490234,-0.050009161233902,2.19980001449585,2.0282895565033,-0.176254794001579,295.087993621826,0.98494130373001,4.83911991119385,0.615027010440826,11.675443649292,16.0110473632812,1.19823515415192,3.44250011444092,1.44020092487335,0.571664392948151,0.0291507486253977
+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%29,52.8966445922852,0.0,93.7368621826172,3.1143274307251,3.63772749900818,,2.70903849601746,140.059997558594,1.62452936172485,35.2145195007324,-0.0313447676599026,0.169034659862518,6.0,0.939735293388367,34.9408378601074,0.0448005571961403,-0.91210001707077,2.3860194683075,,328.220994949341,0.830965340137482,0.83192640542984,0.442411810159683,13.5449914932251,14.7320489883423,2.14605331420898,4.9886622428894,2.999183177948,1.35506510734558,0.02656614407897
+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%2C1-2H3,51.9912376403809,,57.9874687194824,0.0,4.81392240524292,34.969856262207,3.14340925216675,35.5299987792969,2.2006471157074,43.7489128112793,0.089429996907711,0.0904088169336319,1.0,1.0022120475769,33.5639343261719,-0.0248885825276375,3.57089996337891,5.1630711555481,-0.31130176782608,371.133990287781,0.909591197967529,12.7513265609741,0.489289253950119,16.1278419494629,18.8705101013184,2.27008318901062,5.51770114898682,2.46572494506836,1.76344215869904,0.0294211935251951
+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%2C1-3H3,47.1988258361816,0.0,58.2829170227051,0.0,4.57131814956665,34.9688529968262,2.66143131256104,,1.82313895225525,30.5671863555908,-0.0216099880635738,0.107345424592495,0.0,1.1090407371521,25.4747428894043,0.0330466330051422,1.90050005912781,3.46649694442749,-0.387405514717102,285.648993492126,0.892654597759247,3.61190032958984,0.418078392744064,13.8732557296753,19.6853713989258,3.23851037025452,4.73338222503662,3.0693359375,2.06355404853821,0.0362564995884895
+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%2C6H2,56.2800331115723,0.0,47.7463111877441,0.0,3.77241659164429,34.970157623291,2.91507625579834,,1.63957619667053,37.0544090270996,-0.036921925842762,0.0826555863022804,0.0,1.09604012966156,27.4227561950684,0.112313844263554,0.875199973583221,3.90108871459961,-0.342840045690536,289.056993484497,0.917344391345978,0.765975058078766,0.530325412750244,11.7990818023682,26.5275802612305,1.46335124969482,2.88000011444092,2.32610321044922,0.781547605991364,0.0459229797124863
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,38.7088165283203,1.0,34.2422561645508,0.5,4.47626686096191,,2.09586048126221,103.730003356934,1.16360104084015,33.0105018615723,0.348315328359604,0.0666119530797005,2.0,0.720294833183289,32.4600944519043,-0.233015611767769,1.6003999710083,3.040118932724,,265.141997337341,0.93338805437088,2.56128025054932,0.574996471405029,11.2868919372559,16.8635940551758,2.21410799026489,4.0,2.25105738639832,1.22706735134125,0.0328049883246422
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,19.9918880462646,0.0,18.9876708984375,0.0,3.62861251831055,31.9720726013184,2.82641243934631,45.6100006103516,1.89902973175049,21.2622108459473,0.13592617213726,0.0397684201598167,1.0,0.932142496109009,18.1702175140381,-0.0589711889624596,-0.310799986124039,2.43549990653992,-0.26749187707901,194.193997383118,0.960231602191925,0.0965966433286667,0.480744242668152,10.1073045730591,11.8740177154541,0.930532336235046,3.59183669090271,1.62101149559021,0.332189947366714,0.0248693432658911
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,25.7896118164062,0.0,0.377383828163147,0.0,0.0,78.9185180664062,0.0,0.0,0.0,62.6835975646973,0.031750425696373,0.00162394519429654,0.0,0.0,12.5561504364014,0.0,1.82099997997284,0.810159802436829,-0.125714510679245,162.820997238159,0.998376071453094,3.31604099273682,0.343082278966904,4.80909824371338,2.46026206016541,0.0,,0.0,1.4578629732132,0.010586915537715
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,55.3989868164062,0.0,54.4778671264648,0.0,1.79692077636719,34.9720077514648,1.04569065570831,,0.757674813270569,42.2110023498535,-0.0379353202879429,0.114105209708214,0.0,0.24280709028244,19.1393203735352,0.115531235933304,2.59060001373291,1.85236847400665,-0.227811336517334,227.884994506836,0.885894775390625,6.71120834350586,0.596811354160309,8.2148380279541,18.8154811859131,1.43480038642883,2.5,1.4123170375824,1.90415191650391,0.0394094809889793
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,46.1001358032227,0.0,83.3864288330078,0.16666667163372,3.97332954406738,31.9743118286133,1.43757474422455,159.699996948242,0.721085786819458,43.9210891723633,0.20611684024334,0.139944016933441,2.0,0.427973181009293,34.3384819030762,-0.0712106227874756,2.10220003128052,3.06819462776184,-0.243695974349976,336.334999084473,0.860055983066559,4.41924476623535,0.388138920068741,15.0960817337036,14.7785863876343,1.66264796257019,9.58579921722412,1.13448333740234,1.16998076438904,0.0248022954910994
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,43.5762176513672,0.0,99.5797653198242,0.25,1.30935895442963,15.9987030029297,0.756208419799805,46.5299987792969,0.424472123384476,13.3234071731567,0.106573946774006,0.271024525165558,1.0,0.131597489118576,12.3283681869507,-0.161003842949867,0.655900001525879,1.89001595973969,-0.38532742857933,144.08499622345,0.728975474834442,0.430204808712006,0.551077365875244,6.07311105728149,17.0461139678955,0.367900490760803,2.21453285217285,0.404318660497665,0.17838516831398,0.0463941171765327
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,27.1807460784912,0.0,0.377383828163147,0.0,0.0,34.9710578918457,0.0,0.0,0.0,27.1382598876953,0.0365601144731045,0.00164756597951055,0.0,0.0,8.85521221160889,0.0,1.6172000169754,0.809789657592773,-0.14991594851017,118.369997024536,0.998352408409119,2.6153359413147,0.39999982714653,3.97903060913086,2.52378058433533,0.0,,0.0,0.841697573661804,0.0110182128846645
+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%29,51.9439811706543,0.0,131.431167602539,0.5,3.15368890762329,31.9720726013184,2.12812280654907,106.349998474121,1.27753162384033,28.1166439056396,0.152023047208786,0.251139879226685,2.0,0.815415441989899,29.893159866333,-0.183246836066246,-1.01160001754761,3.23190212249756,-0.302525997161865,264.224996566772,0.748860120773315,1.02333450317383,0.551823496818542,11.0421352386475,20.8242778778076,1.23224484920502,4.23140478134155,1.48014712333679,0.870458662509918,0.0397912226617336
+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%2C1-4H3,76.0867919921875,0.0,159.807022094727,0.16666667163372,4.34520292282104,31.9730739593506,3.13783168792725,,2.4225537776947,46.6746520996094,-0.0663617625832558,0.24855200946331,2.0,1.64914071559906,35.5846214294434,0.26993465423584,3.53119993209839,5.41102743148804,-0.282065600156784,385.293992996216,0.751447975635529,12.4693737030029,0.412149786949158,15.4648294448853,22.720027923584,1.84358870983124,5.48960304260254,2.78801798820496,1.16746771335602,0.035337045788765
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,54.6971244812012,0.0,0.0,0.0,5.8567099571228,34.9739570617676,3.38137316703796,0.0,1.95223665237427,58.2765197753906,-0.149364098906517,0.0,0.0,0.998824298381805,23.7104244232178,-0.0746820494532585,4.16340017318726,2.15804243087769,-0.204267740249634,284.783992767334,1.0,17.3339004516602,0.432917088270187,10.2674617767334,4.20565462112427,4.48108768463135,1.5625,6.42127370834351,1.30930733680725,0.0111308004707098
+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%29,64.2416610717773,0.0,127.30525970459,0.25,6.12692928314209,34.9688529968262,4.58054256439209,,3.05255317687988,39.1094207763672,0.294597148895264,0.184304431080818,1.0,1.60999727249146,31.7864189147949,-0.258606433868408,0.835500001907349,3.21020030975342,-0.335365861654282,331.718994140625,0.815695583820343,0.698060274124146,0.538891315460205,14.6855134963989,30.5919799804688,2.31317949295044,4.15879011154175,3.3968391418457,0.988576531410217,0.0442891158163548
+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%29,66.6535491943359,0.0,195.702407836914,0.25,1.00571620464325,15.9987077713013,0.526973247528076,110.559997558594,0.200148522853851,17.7633590698242,0.0140708051621914,0.434558928012848,0.0,0.0807488411664963,15.5468530654907,-0.213020637631416,-0.285199999809265,1.62334871292114,-0.34249871969223,188.101996421814,0.565441071987152,0.0813390389084816,0.543918490409851,7.7986364364624,24.3142566680908,0.224165916442871,6.1875,0.223265647888184,0.150623053312302,0.0539900213479996
+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%2C1-2H3,51.475757598877,0.0,115.778419494629,0.100000001490116,3.17798519134521,15.995922088623,1.92286026477814,40.4599990844727,1.19927704334259,18.5489387512207,-0.0228597111999989,0.252290725708008,0.0,0.683928191661835,18.6641845703125,0.000379105564206839,2.20359992980957,2.86595034599304,-0.361399173736572,212.162994384766,0.747709274291992,4.85585308074951,0.45994159579277,10.0132293701172,21.918981552124,1.93594992160797,3.0625,2.15356278419495,1.06573784351349,0.0477632693946362
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,35.1177597045898,0.0,33.3106994628906,0.0,1.75650143623352,34.9693794250488,1.32265496253967,,0.715730845928192,24.5126934051514,0.350153028964996,0.0659465566277504,0.0,0.528456151485443,18.6135902404785,-0.387172669172287,0.470499992370605,3.73598265647888,-0.26040056347847,213.586996078491,0.934053421020508,0.221370249986649,0.602670550346375,10.2603712081909,16.8145999908447,0.606863439083099,5.03999996185303,0.84347414970398,0.791864573955536,0.033288549631834
+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%2C1-2H3,73.9939804077148,0.0,114.182662963867,0.0,5.32317113876343,78.9193344116211,3.59800577163696,59.3199996948242,2.79886937141418,117.199577331543,-0.00556599581614137,0.150590345263481,1.0,1.34226477146149,43.1319961547852,0.081038810312748,3.65490007400513,3.12068796157837,-0.310028165578842,486.053990364075,0.849409639835358,13.3582935333252,0.455032110214233,18.6054344177246,25.8177452087402,2.83225297927856,5.79561042785645,3.18116474151611,2.54304909706116,0.034049853682518
+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%2C1-2H3,56.7401695251465,0.0,24.7873287200928,1.44224953651428,3.28121733665466,,2.40479063987732,97.5400009155273,1.59360158443451,33.0439605712891,0.0322883389890194,0.0436071939766407,4.0,0.937587320804596,28.9563312530518,-0.0117731476202607,-0.181999996304512,2.87318682670593,,333.160991668701,0.95639282464981,0.0331239998340607,0.474894642829895,13.0916547775269,14.8745422363281,1.29876804351807,5.25,1.8911052942276,0.641170024871826,0.0261680893599987
+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%2C1-2H3,52.4141540527344,1.0,110.953765869141,0.25,8.28730201721191,31.9730739593506,4.34345674514771,,2.91153860092163,40.3637847900391,0.44041919708252,0.192754566669464,2.0,2.15002489089966,40.1371078491211,-0.508147478103638,1.82260000705719,2.79770517349243,-0.349231123924255,305.231998443604,0.807245433330536,3.32187080383301,0.570693671703339,12.8878450393677,26.035982131958,4.90544033050537,3.02958583831787,4.91610479354858,2.5055718421936,0.0452310405671597
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,39.8510780334473,0.0,77.2700500488281,0.0,0.893088161945343,15.9949169158936,0.474321842193604,46.25,0.308288514614105,9.13445663452148,-0.00484593026340008,0.248376235365868,0.0,0.0569202154874802,8.49827766418457,-0.00194008101243526,-0.356400012969971,1.76639986038208,-0.360429763793945,102.071997642517,0.751623749732971,0.127020955085754,0.502843379974365,4.33396482467651,18.9380931854248,0.197177410125732,1.79999995231628,0.155508920550346,0.17076064646244,0.0608744546771049
+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%2C1H3,47.5538673400879,0.0,94.7961044311523,0.200000002980232,3.47922301292419,34.9693794250488,2.80981612205505,,1.77165150642395,33.5239028930664,0.0792026743292809,0.20117324590683,2.0,1.07084047794342,25.1182308197021,0.179964393377304,1.41250002384186,2.04443788528442,-0.31495663523674,261.644995689392,0.79882675409317,1.99515628814697,0.536909341812134,10.6768608093262,12.1970672607422,1.37785613536835,2.87970614433289,2.3014349937439,0.646127700805664,0.0258842259645462
+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%2C1-3H3,59.0315246582031,0.0,124.191101074219,0.200000002980232,3.13614439964294,16.0062847137451,2.27128291130066,,1.29280471801758,23.8178520202637,-0.00527224410325289,0.226730182766914,2.0,0.69880086183548,24.0172805786133,0.303887844085693,0.900200009346008,3.45457363128662,-0.374778240919113,260.163993835449,0.773269832134247,0.810360014438629,0.438345789909363,11.8807916641235,24.3621025085449,1.17084240913391,3.62130188941956,1.79791593551636,0.567105054855347,0.0444768108427525
+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%29,55.2409820556641,0.0,100.693077087402,0.142857149243355,4.62678146362305,34.970157623291,2.782062292099,52.8199996948242,1.86355423927307,36.3344345092773,-0.0435420349240303,0.196199163794518,0.0,0.898856818675995,24.9000301361084,-0.00631338218227029,0.582300007343292,2.4239547252655,-0.358425915241241,285.064992904663,0.803800821304321,0.339073300361633,0.444526433944702,12.2996616363525,19.1477069854736,2.42541885375977,3.36596059799194,2.76627659797668,1.19112622737885,0.0373090580105782
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,32.4069976806641,0.0,73.3349838256836,0.0,1.49049186706543,15.9949169158936,0.725598752498627,20.2299995422363,0.430706411600113,9.77446937561035,-0.0144942896440625,0.210509940981865,0.0,0.136375516653061,9.33209228515625,0.00738464342430234,1.73310005664825,2.53621101379395,-0.36041197180748,112.086997032166,0.789490044116974,3.00363564491272,0.527140736579895,5.67926454544067,17.3166313171387,0.69114488363266,1.70414197444916,0.549603521823883,0.363210737705231,0.0497078336775303
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,45.8104515075684,0.0,58.2863616943359,0.0,2.660893201828,14.0050935745239,1.85645461082458,,1.37801265716553,17.079963684082,-0.0116993337869644,0.125999048352242,0.0,0.744451701641083,18.6647415161133,-0.0403198376297951,-0.636900007724762,2.49091911315918,-0.303382873535156,198.163995742798,0.87400096654892,0.405641615390778,0.569812119007111,8.64336585998535,25.563268661499,0.835825800895691,2.20415234565735,1.06333565711975,0.488216191530228,0.055260743945837
+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%29,39.2288665771484,0.0,55.1457595825195,0.0,2.18402051925659,78.9183349609375,1.08266484737396,41.5699996948242,0.794103801250458,59.5270042419434,-0.0171118266880512,0.123694010078907,1.0,0.357253581285477,21.5350666046143,0.130103036761284,0.832099974155426,2.17729330062866,-0.293244421482086,248.014995574951,0.876305997371674,0.692390382289886,0.582107722759247,9.53707218170166,15.5975799560547,0.777153849601746,3.96000003814697,0.640596330165863,0.547590792179108,0.0349859595298767
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,33.881534576416,0.0,72.8154525756836,0.0,1.58915197849274,15.9989643096924,1.2160941362381,44.7599983215332,0.584344267845154,15.0978765487671,0.249255999922752,0.166637867689133,1.0,0.368961304426193,14.3246440887451,-0.252439826726913,-0.0710000023245811,2.84094285964966,-0.349194437265396,160.083995819092,0.833362102508545,0.00504099996760488,0.459586918354034,7.57215070724487,15.1234331130981,0.464261829853058,3.515625,0.732688903808594,0.414266437292099,0.0346099175512791
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,10.7817211151123,0.0,0.0,0.0,2.91421365737915,14.003077507019,2.06066012382507,,1.45710682868958,8.35998821258545,0.0183147843927145,0.0,0.0,0.5,8.66474056243896,0.00603675283491611,-2.08010005950928,1.53587162494659,-0.348017334938049,98.0839977264404,1.0,4.32681608200073,0.551114976406097,6.24264049530029,10.2959442138672,1.70710682868958,1.79999995231628,2.06066012382507,1.70710682868958,0.0325803011655807
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,36.0416374206543,0.0,0.0,0.0,1.71428573131561,34.9720077514648,0.0,0.0,0.0,36.8510131835938,-0.104592353105545,0.0,0.0,0.0,12.8069496154785,0.0697282329201698,2.39919996261597,0.864672780036926,-0.173516392707825,165.833995819092,1.0,5.75616073608398,0.687977492809296,5.69027423858643,3.2012095451355,1.94381725788116,3.0,0.0,0.857142865657806,0.0117784207686782
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,39.695255279541,0.0,87.4838333129883,0.0,1.40790450572968,31.972677230835,0.294998288154602,79.4800033569336,0.167138949036598,18.3966674804688,0.0902719870209694,0.218523532152176,0.0,0.0954124182462692,14.0557765960693,0.0347242802381516,0.972699999809265,3.55951142311096,-0.32415696978569,152.13399887085,0.781476438045502,0.946145296096802,0.654987454414368,6.97463417053223,16.0325489044189,0.444746911525726,5.53086423873901,0.195091232657433,0.314686119556427,0.0400472767651081
+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%2C1-3H3,49.1287689208984,0.0,53.9077682495117,0.0,3.476322889328,34.9688529968262,2.07447123527527,60.1699981689453,1.34212267398834,30.3416557312012,-0.0349109284579754,0.096946343779564,0.0,0.743900299072266,25.1389274597168,0.091221734881401,1.53229999542236,4.64932584762573,-0.387899845838547,277.625993728638,0.903053641319275,2.34794330596924,0.365890473127365,12.814884185791,21.390230178833,1.87243902683258,4.4963264465332,1.86849462985992,1.84972977638245,0.038467638194561
+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%2C1-2H3,73.9968719482422,0.0,117.447074890137,0.0,5.04648208618164,34.969856262207,3.29991459846497,59.3199996948242,2.28256034851074,46.1089019775391,-0.000114276852400508,0.163182199001312,1.0,1.07736527919769,35.7301216125488,0.0854881331324577,3.4368999004364,3.10539507865906,-0.310028731822968,397.151989936829,0.836817800998688,11.8122816085815,0.459677994251251,16.9452991485596,22.3649425506592,2.40368151664734,5.79561042785645,2.63956999778748,1.80074167251587,0.031074084341526
+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%2C1-2H3,45.5844612121582,,68.0743560791016,0.0,8.13727188110352,31.9730739593506,4.12775993347168,130.029998779297,2.71691417694092,40.3092918395996,0.293909937143326,0.12539379298687,1.0,1.82020795345306,40.5249900817871,-0.354140281677246,0.854099988937378,2.56669569015503,-0.347426176071167,305.235999107361,0.874606192111969,0.72948682308197,0.577623128890991,12.9795970916748,22.1958160400391,4.74324178695679,3.55555558204651,4.57761096954346,2.45992827415466,0.040884967893362
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,21.4350337982178,0.0,23.3957767486572,0.0,2.49090623855591,31.9720726013184,1.89851129055023,45.6100006103516,1.3264023065567,21.2622108459473,0.144861578941345,0.0476546138525009,1.0,0.772484064102173,17.1702175140381,-0.0708579793572426,1.99590003490448,4.40157508850098,-0.267503768205643,194.193997383118,0.952345371246338,3.98361682891846,0.408233851194382,10.8562278747559,12.0551481246948,0.913992822170258,7.03999996185303,1.32603025436401,1.04010343551636,0.0245550069957972
+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%2C1-3H3,104.968231201172,0.0,201.931243896484,0.0,4.59855556488037,31.9725723266602,3.59945678710938,,2.37747883796692,41.9068870544434,-0.0241425950080156,0.262277036905289,1.0,1.67750775814056,34.9095115661621,0.236136689782143,2.82789993286133,4.94586229324341,-0.315378755331039,379.24499130249,0.737722933292389,7.99701833724976,0.478309094905853,15.1015119552612,45.8976020812988,1.70890617370605,5.09342575073242,2.67664432525635,1.09606504440308,0.0596137903630733
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,42.9235687255859,0.0,0.0,3.1143274307251,1.51975381374359,,0.89577466249466,102.419998168945,0.58013653755188,20.7267780303955,0.0253361593931913,0.0,6.0,0.238571837544441,18.8193511962891,-0.00217214855365455,-1.1311000585556,3.76521730422974,,210.080995559692,1.0,1.27938723564148,0.482027322053909,7.02318143844604,8.13160705566406,0.535280406475067,3.5,0.532125055789948,0.335410207509995,0.0198229514062405
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,51.7893981933594,1.0,78.2107620239258,0.0,1.21125984191895,34.970157623291,0.517270445823669,54.5699996948242,0.284269422292709,35.1737976074219,0.545852959156036,0.180425122380257,1.0,0.146458253264427,24.6407566070557,-0.253500878810883,1.03320002555847,2.3745265007019,-0.287472993135452,213.919996261597,0.819574892520905,1.06750226020813,0.449724227190018,7.6492862701416,18.122730255127,0.504617691040039,4.44444465637207,0.386088639497757,0.553819298744202,0.0418074950575829
+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%29,79.2413787841797,0.0,33.6221084594727,0.0,5.05960083007812,,2.97998738288879,,2.0638587474823,45.4522171020508,0.177283003926277,0.0395666770637035,0.0,1.10510015487671,41.8478088378906,0.0135939018800855,3.05649995803833,9.22141456604004,,470.290987014771,0.960433304309845,9.34219264984131,0.467103362083435,19.0046310424805,25.4392967224121,1.99808990955353,10.0017232894897,1.90088188648224,1.96494150161743,0.0299370978027582
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,0.0,,0.0,38.8800010681152,31.073802947998,0.0,,0.0,26.601655960083,0.0,,0.0,0.0,39.9024810791016,0.0,-3.18639993667603,,-0.100000001490116,123.896003723145,,10.1531448364258,,5.36656332015991,,0.0,0.015625,0.0,12.960000038147,
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,33.0934181213379,0.0,0.0,0.0,0.534522473812103,34.9701538085938,0.303045749664307,0.0,0.0,20.4255065917969,0.0113530382514,0.0,0.0,0.0,7.90347480773926,-0.0365978591144085,1.51820003986359,0.750171899795532,-0.1925930082798,106.938997268677,1.0,2.30493116378784,0.497329831123352,4.12959432601929,9.09143543243408,0.0,4.0,0.0,0.0,0.0289225392043591
+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,,0.607379555702209,14.2921676635742,16.0083618164062,10.8400774002075,,7.5932936668396,75.2025527954102,-0.0454118326306343,,1.0,4.62508964538574,78.3025741577148,-0.134347945451736,-0.0340999998152256,,-0.386137217283249,826.531978607178,,0.00116281001828611,,39.455982208252,,6.3322696685791,11.4667711257935,9.326904296875,3.23596811294556,
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,44.4398727416992,0.0,0.0,3.1143274307251,1.94183719158173,,1.15422284603119,102.419998168945,0.676073610782623,21.7267780303955,0.0294029656797647,0.0,6.0,0.311330437660217,19.8193511962891,0.0129863806068897,1.60720002651215,3.33300638198853,,222.091995239258,1.0,2.58309173583984,0.467909038066864,7.94583129882812,8.67858219146729,0.878476858139038,3.25,0.983613908290863,0.440438449382782,0.0189668145030737
+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%2C1-4H3,47.0384979248047,0.0,79.0573272705078,0.25,4.98520183563232,31.9720726013184,4.0403413772583,81.0299987792969,2.33313965797424,30.8111476898193,-0.121960677206516,0.12380476295948,2.0,1.68657195568085,27.0554981231689,-0.177381709218025,0.182099997997284,4.14216661453247,-0.381147384643555,298.257994651794,0.876195251941681,0.0331604108214378,0.445344567298889,15.078501701355,17.4410514831543,1.66449368000031,6.57439422607422,2.72431468963623,1.03424668312073,0.0273129045963287
+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%2C1-7H3,42.631649017334,0.0,66.6478576660156,0.0,3.64492082595825,15.9969291687012,2.08273434638977,35.5299987792969,1.06205248832703,24.3234062194824,0.0441020168364048,0.0878607705235481,1.0,0.934358060359955,22.6604595184326,0.0228212457150221,2.19770002365112,2.84837245941162,-0.378050208091736,276.205992698669,0.912139236927032,4.82988548278809,0.55397891998291,15.439923286438,19.0841407775879,1.66695773601532,13.1944446563721,1.53779053688049,1.58550930023193,0.0251583084464073
+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%29,38.7705726623535,0.0,46.8295783996582,0.0,1.75364923477173,34.9688529968262,0.89448881149292,32.3400001525879,0.660433828830719,22.2071990966797,0.191924899816513,0.0982127338647842,1.0,0.272253513336182,16.1147556304932,-0.0961920469999313,0.902199983596802,1.68784165382385,-0.261067926883698,187.564995765686,0.901787281036377,0.81396484375,0.587337791919708,8.29875659942627,16.365873336792,0.673308968544006,3.70370364189148,0.459647655487061,0.541565895080566,0.0343231186270714
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,34.8145332336426,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.0,0.0,18.4255065917969,0.0174320582300425,0.0,0.0,0.0,5.90347480773926,0.0,1.07290005683899,0.569868922233582,-0.18513411283493,82.9169979095459,1.0,1.15111446380615,0.400000005960464,2.97489356994629,10.2760963439941,0.0,0.0,0.0,0.0,0.0378138162195683
+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%2C1-2H3,62.6777076721191,1.0,57.8316650390625,0.0,3.59411907196045,34.9720077514648,2.09565162658691,54.5699996948242,1.43395364284515,58.5993041992188,0.544003784656525,0.101865567266941,1.0,0.720889091491699,37.5442314147949,-0.2851822078228,2.73530006408691,2.76122689247131,-0.287458896636963,356.89199256897,0.898134410381317,7.48186588287354,0.506064414978027,13.0717735290527,16.3265266418457,1.72501111030579,4.23140478134155,1.88407516479492,0.804750144481659,0.0287577919661999
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,25.7863960266113,0.0,39.8862152099609,0.0,1.43949389457703,15.9979429244995,0.805660843849182,20.2299995422363,0.366929084062576,9.77446937561035,0.00621890975162387,0.109594896435738,0.0,0.165854141116142,9.33209228515625,-0.0118222991004586,1.73310005664825,2.33234357833862,-0.385966002941132,112.086997032166,0.890405118465424,3.00363564491272,0.571564555168152,5.67926454544067,12.1743392944336,0.616456806659698,1.4693877696991,0.658118009567261,0.344576835632324,0.0334512926638126
+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%2C1-5H3,55.6333274841309,0.0,87.8329772949219,0.0,3.63718104362488,34.969856262207,2.43437957763672,,1.6330189704895,40.4688911437988,0.10136341303587,0.143372535705566,1.0,0.932654917240143,29.422477722168,0.00276576145552099,2.32929992675781,4.13681888580322,-0.340750515460968,327.081992149353,0.856627464294434,5.4256386756897,0.5590500831604,14.7491464614868,18.077320098877,2.1981954574585,4.30839014053345,2.45004916191101,2.20462489128113,0.0295081827789545
+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%2C22H2,104.094993591309,0.0,119.064361572266,0.0,4.86111354827881,34.969856262207,3.59393405914307,,2.21415400505066,58.7799453735352,-0.0919504836201668,0.185590252280235,1.0,1.25060284137726,41.481071472168,0.177783161401749,3.11619997024536,2.16470575332642,-0.3133285343647,433.119990348816,0.814409732818604,9.71070289611816,0.49338287115097,14.1694602966309,27.3536529541016,2.51486754417419,4.54321002960205,3.62379121780396,1.31652355194092,0.0426371991634369
+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%29,99.2646789550781,0.0,220.908294677734,0.25,3.57955932617188,34.9688529968262,2.23681163787842,83.6399993896484,1.30607664585114,55.5469589233398,0.337180703878403,0.341836512088776,0.0,0.602151036262512,42.2633094787598,-0.0583386234939098,4.90850019454956,5.95066213607788,-0.344359338283539,483.633985519409,0.658163487911224,24.0933723449707,0.543267369270325,15.8044118881226,23.4583740234375,1.27839088439941,8.62809944152832,1.45984244346619,0.88196462392807,0.0362998098134995
+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%29,53.8859024047852,0.0,61.6144866943359,0.0,4.19156122207642,14.0112638473511,2.73532772064209,135.830001831055,1.77255725860596,27.5199165344238,0.112157717347145,0.0887897983193398,0.0,1.13911056518555,25.6618518829346,-0.0243804603815079,-4.76900005340576,5.15571975708008,-0.316738575696945,314.246994018555,0.911210179328918,22.7433605194092,0.540331244468689,15.9684085845947,35.4370651245117,0.102062076330185,24.0,0.0721687823534012,0.144337564706802,0.0510667227208614
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,33.6514358520508,0.0,90.0894012451172,0.0,1.35281479358673,15.9949169158936,0.858864784240723,,0.538210809230804,9.13445663452148,0.0312913693487644,0.280400604009628,0.0,0.341227769851685,8.66446208953857,-0.00867316219955683,-1.12339997291565,1.95041966438293,-0.348282009363174,102.071997642517,0.719599366188049,1.26202750205994,0.463389068841934,4.92996120452881,17.6604175567627,0.100000001490116,2.22222232818604,0.106066018342972,0.0707106813788414,0.0549675337970257
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,63.9729690551758,1.0,77.1237487792969,0.0,4.85276556015015,34.971061706543,2.19068694114685,,1.51746463775635,53.5998229980469,0.367950886487961,0.128835707902908,0.0,0.818833470344543,36.3745613098145,-0.305433213710785,3.20760011672974,3.24460458755493,-0.31248414516449,315.480996131897,0.871164262294769,10.2886981964111,0.550258934497833,12.2173748016357,29.5430316925049,2.60245728492737,3.49519896507263,2.49464178085327,1.41261446475983,0.0493518188595772
+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%2C1-2H3,78.7117691040039,0.0,145.300231933594,0.595275402069092,3.87579941749573,34.970157623291,2.85938143730164,,1.79836523532867,51.3207092285156,0.349033504724503,0.247047543525696,3.0,1.00670182704926,39.8184700012207,-0.345245897769928,0.762399971485138,3.7328770160675,-0.259612262248993,377.114993095398,0.752952456474304,0.58125376701355,0.600460469722748,13.8193988800049,19.9466648101807,1.84699952602386,4.34567880630493,2.5528392791748,1.37206614017487,0.033914428204298
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,41.6642913818359,0.0,152.988464355469,1.62865054607391,4.37070941925049,31.9751644134521,2.87352848052979,,2.05656957626343,27.3533821105957,0.0306772291660309,0.418125718832016,4.0,0.98984706401825,28.9047393798828,-0.144587486982346,-0.374000012874603,2.73030066490173,-0.313254207372665,200.195999145508,0.581874251365662,0.139875993132591,0.616588950157166,7.78142642974854,7.13907527923584,2.93629193305969,1.70132327079773,3.81399273872375,1.28307926654816,0.0195114780217409
+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%29,45.4964790344238,0.0,82.8874740600586,0.0,1.60915231704712,34.9693794250488,1.07780790328979,41.8199996948242,0.538180232048035,23.6216793060303,0.169149279594421,0.179858520627022,0.0,0.276656687259674,17.2803840637207,-0.0679980739951134,1.84669995307922,1.8568080663681,-0.325496584177017,201.567995071411,0.82014149427414,3.41030097007751,0.579323828220367,8.82332038879395,18.0460681915283,0.483002573251724,4.88888883590698,0.584433495998383,0.540044903755188,0.0391583777964115
+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%2C1-2H3,32.8184242248535,0.0,22.2000980377197,0.0,3.53200483322144,34.9688529968262,2.34814858436584,45.6100006103516,1.39078009128571,30.9749641418457,0.143806740641594,0.0436857640743256,1.0,0.839963138103485,22.121955871582,-0.082731194794178,2.76769995689392,2.28880000114441,-0.267500817775726,241.657996177673,0.956314265727997,7.66016340255737,0.628344058990479,11.1448211669922,13.7142677307129,1.14199006557465,4.81663513183594,1.40148568153381,0.530440151691437,0.0269871894270182
+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%2C1-2H3,72.0617752075195,0.0,181.664672851562,0.512992799282074,2.26876330375671,15.9999361038208,1.45283901691437,78.9000015258789,0.817119419574738,24.6468143463135,0.116195566952229,0.283966034650803,3.0,0.387391597032547,22.9888286590576,0.202155575156212,1.24249994754791,4.3975887298584,-0.314549595117569,264.147993087769,0.71603399515152,1.54380619525909,0.537666738033295,11.3802108764648,36.500316619873,0.571114242076874,6.11999988555908,0.732654929161072,0.286596477031708,0.0570548474788666
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,43.3139877319336,0.0,0.0,3.1143274307251,1.6722936630249,,1.00931572914124,,0.667389750480652,21.8067417144775,0.38452285528183,0.0,6.0,0.266233772039413,20.3978710174561,-0.391737699508667,-1.65719997882843,2.52253365516663,,216.068996429443,1.0,2.74631190299988,0.490294873714447,7.25409173965454,10.2488174438477,0.654698491096497,3.5,0.652071237564087,0.400000005960464,0.0240559037774801
+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%29,36.8288116455078,0.0,31.7202682495117,0.0,3.66204619407654,31.9720726013184,2.94604754447937,,1.62337851524353,21.2077178955078,-0.0122238481417298,0.0758132040500641,0.0,1.03595471382141,20.3366813659668,0.0627132728695869,-0.0619000010192394,1.46768987178802,-0.328225016593933,194.197998046875,0.924186825752258,0.00383161008358002,0.559683084487915,8.60305976867676,17.7474956512451,0.851616382598877,1.75999999046326,1.36096084117889,0.34552201628685,0.0424175001680851
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,51.843189239502,0.0,130.886291503906,0.16666667163372,1.8198299407959,31.972677230835,0.94701474905014,99.7900009155273,0.480935782194138,23.5311241149902,0.0755857601761818,0.271023541688919,1.0,0.123080663383007,18.8864231109619,0.117517948150635,0.532599985599518,3.08804535865784,-0.324189305305481,206.161997795105,0.728976488113403,0.283662766218185,0.55682897567749,9.33009624481201,19.4888019561768,0.739745199680328,5.48096895217896,0.80246776342392,0.447005808353424,0.040355060249567
+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%29,84.9013214111328,0.0,148.915481567383,0.090909093618393,2.47907018661499,31.9730739593506,1.56766033172607,185.960006713867,0.95037716627121,38.7933349609375,0.554872155189514,0.205640554428101,0.0,0.393195003271103,28.6616039276123,-0.386142015457153,2.48860001564026,3.35416340827942,-0.343953132629395,328.28999710083,0.794359445571899,6.1931300163269,0.509193420410156,13.4924612045288,41.843563079834,0.662158608436584,7.90842866897583,0.850423991680145,0.479077249765396,0.057782668620348
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,52.1380653381348,0.0,109.358840942383,0.0,0.0,16.0059242248535,0.0,17.0699996948242,0.0,2.77446913719177,0.0,0.376616418361664,1.0,0.0,1.33209192752838,0.0,-0.884100019931793,0.430184900760651,-0.394532114267349,28.0099992752075,0.623383581638336,0.781632781028748,0.495190024375916,1.11535501480103,18.6172637939453,0.0,0.0,0.0,0.0,0.0641152337193489
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,26.7083778381348,1.0,20.0896911621094,0.0,8.61229228973389,31.9740753173828,8.20345878601074,110.959999084473,5.30291700363159,40.5826110839844,0.203384175896645,0.0344774015247822,0.0,5.70128536224365,36.3139381408691,-0.193389430642128,3.69370007514954,2.44362950325012,-0.322603613138199,267.272001266479,0.965522587299347,13.6434192657471,0.716696679592133,13.4536924362183,13.2305212020874,4.59107398986816,7.875,7.70150947570801,4.52800750732422,0.0227058734744787
+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%2C1-2H3,52.8948097229004,0.0,33.2241744995117,2.07621812820435,3.82730865478516,,2.55548405647278,94.5800018310547,1.68630254268646,31.3667907714844,-0.0165358185768127,0.0401611365377903,5.0,1.02587997913361,29.5425109863281,-0.00755815440788865,0.931100010871887,1.64127779006958,,340.205991744995,0.9598388671875,0.86694723367691,0.516753137111664,15.1030654907227,17.5016326904297,0.750617384910583,8.71005916595459,0.984640419483185,0.420629739761353,0.0211558435112238
+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%2C1-3H3,114.534675598145,0.0,291.294799804688,6.59288120269775,7.38569402694702,,6.01271295547485,201.850006103516,4.43105220794678,49.4029502868652,-0.00809720903635025,0.40342128276825,3.0,2.89141702651978,42.6053047180176,-0.364670753479004,-3.22429990768433,4.28732824325562,,471.699988365173,0.59657871723175,10.396110534668,0.497117877006531,19.0305862426758,37.1004905700684,4.47846221923828,3.51734066009521,7.35136604309082,2.07464027404785,0.051381379365921
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_constitutional.csv b/cv/data/csv/LOAEL_constitutional.csv
index 305b071..b284527 100644
--- a/cv/data/csv/LOAEL_constitutional.csv
+++ b/cv/data/csv/LOAEL_constitutional.csv
@@ -1,440 +1,440 @@
-SMILES,ALogp2,nRotB,nAtom,MLogP,nAtomLC,XLogP,nHBDon,nAtomLAC,ALogP,nB,naAromAtom,nAtomP,AMR
-InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,3.26452612876892,3.0,36.0,2.11999988555908,0.0,1.83399999141693,2.0,0.0,1.80680000782013,22.0,6.0,6.0,86.92919921875
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,1.89447700977325,0.0,36.0,2.55999994277954,0.0,-0.225999996066093,0.0,0.0,1.37639999389648,15.0,0.0,2.0,61.7238006591797
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,16.7772159576416,3.0,29.0,2.33999991416931,6.0,3.36500000953674,1.0,2.0,4.09600019454956,21.0,12.0,6.0,94.7104034423828
-InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,2.81803369522095,10.0,53.0,2.45000004768372,12.0,0.966000020503998,3.0,2.0,1.67869997024536,32.0,12.0,19.0,124.218597412109
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,7.41854190826416,3.0,27.0,1.67999994754791,7.0,2.76999998092651,0.0,2.0,2.72370004653931,19.0,0.0,5.0,77.7978973388672
-InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.19412836432457,10.0,62.0,2.89000010490417,14.0,0.513999998569489,0.0,5.0,0.440600007772446,30.0,0.0,5.0,106.569602966309
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.20626294612885,3.0,19.0,1.78999996185303,5.0,1.59200000762939,1.0,2.0,1.09829998016357,13.0,6.0,7.0,53.1162986755371
-InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,0.27447122335434,5.0,40.0,2.11999988555908,4.0,1.64499998092651,1.0,0.0,0.523899972438812,26.0,6.0,11.0,82.3193969726562
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,6.79332113265991,7.0,40.0,1.89999997615814,4.0,6.03599977493286,0.0,2.0,2.60640001296997,29.0,12.0,13.0,36.2949981689453
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,2.61307215690613,2.0,23.0,2.45000004768372,3.0,2.64599990844727,0.0,3.0,1.61650002002716,11.0,6.0,9.0,52.4303016662598
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.59382438659668,16.0,66.0,3.66000008583069,11.0,7.65399980545044,0.0,7.0,-0.770600020885468,28.0,6.0,12.0,106.09700012207
-InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,12.3868799209595,5.0,38.0,2.23000001907349,4.0,3.32200002670288,0.0,2.0,3.51950001716614,24.0,6.0,6.0,88.2409973144531
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.809640049934387,1.0,10.0,1.12999999523163,7.0,0.801999986171722,2.0,2.0,0.89980000257492,6.0,0.0,0.0,29.2457008361816
-InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.00853776000440121,7.0,46.0,1.67999994754791,7.0,1.52100002765656,4.0,2.0,0.092399999499321,27.0,6.0,17.0,96.6485977172852
-InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.00270400010049343,6.0,46.0,3.0,5.0,0.96100002527237,0.0,4.0,-0.0520000010728836,26.0,12.0,8.0,97.663200378418
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,2.12926459312439,7.0,32.0,1.67999994754791,9.0,4.32600021362305,0.0,2.0,1.4592000246048,18.0,6.0,14.0,41.8664016723633
-InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,14.3421268463135,6.0,41.0,2.23000001907349,7.0,4.20900011062622,0.0,3.0,3.78710007667542,28.0,6.0,6.0,88.0281982421875
-InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.139128997921944,1.0,33.0,2.45000004768372,2.0,1.21099996566772,1.0,0.0,-0.372999995946884,21.0,6.0,9.0,68.841796875
-InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,0.367599695920944,3.0,34.0,2.23000001907349,3.0,0.982999980449677,1.0,3.0,-0.606299996376038,20.0,6.0,14.0,69.1834030151367
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.161684408783913,0.0,22.0,2.00999999046326,0.0,-0.5,1.0,0.0,-0.402099996805191,15.0,0.0,11.0,32.0351982116699
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.060565210878849,2.0,13.0,1.24000000953674,6.0,-0.741999983787537,0.0,0.0,0.24609999358654,5.0,0.0,4.0,15.5367002487183
-InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,7.12569618225098,5.0,35.0,2.67000007629395,7.0,1.82099997997284,1.0,2.0,2.66939997673035,22.0,12.0,6.0,90.053596496582
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.43175625801086,1.0,23.0,2.67000007629395,0.0,2.57100009918213,1.0,0.0,1.85249996185303,14.0,12.0,13.0,61.0769004821777
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,1.29549920558929,3.0,21.0,2.23000001907349,5.0,1.33299994468689,1.0,2.0,1.13820004463196,11.0,6.0,6.0,46.1640014648438
-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%29,3.76592826843262,3.0,32.0,1.78999996185303,6.0,2.59899997711182,2.0,0.0,1.94060003757477,15.0,0.0,9.0,49.0110015869141
-InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,4.89338636398315,3.0,30.0,2.23000001907349,5.0,3.38800001144409,1.0,0.0,2.2121000289917,15.0,6.0,10.0,39.7386016845703
-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%29,12.7691879272461,6.0,55.0,3.32999992370605,10.0,4.36899995803833,1.0,0.0,3.57340002059937,28.0,12.0,19.0,114.379302978516
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,2.4121196269989,0.0,17.0,1.78999996185303,0.0,0.180000007152557,3.0,0.0,-1.55309998989105,9.0,6.0,9.0,39.6609001159668
-InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,3.18479704856873,5.0,40.0,2.33999991416931,8.0,1.98199999332428,2.0,4.0,1.78460001945496,21.0,6.0,7.0,82.2531967163086
-InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,2.28040194511414,7.0,29.0,1.35000002384186,15.0,-3.08800005912781,0.0,5.0,-1.51010000705719,14.0,0.0,6.0,47.9440994262695
-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%29,0.547599971294403,3.0,25.0,1.57000005245209,8.0,-0.231000006198883,2.0,0.0,-0.740000009536743,15.0,6.0,14.0,57.7993011474609
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,2.56096005439758,3.0,39.0,2.33999991416931,3.0,1.88699996471405,3.0,2.0,1.60029995441437,28.0,12.0,11.0,106.464797973633
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,1.80983209609985,1.0,14.0,1.57000005245209,3.0,-0.958999991416931,2.0,0.0,-1.34529995918274,9.0,6.0,9.0,31.4822998046875
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.02076480910182,5.0,28.0,1.46000003814697,14.0,0.096000000834465,2.0,4.0,0.144099995493889,13.0,0.0,10.0,51.5987014770508
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.835578799247742,1.0,12.0,1.67999994754791,6.0,0.39300000667572,1.0,3.0,0.914099991321564,5.0,0.0,5.0,21.6485004425049
-InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,4.18939018249512,5.0,46.0,3.22000002861023,0.0,3.21099996566772,1.0,0.0,2.04679989814758,31.0,18.0,13.0,116.319297790527
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,2.91180086135864,10.0,46.0,2.23000001907349,10.0,5.99100017547607,0.0,3.0,1.70640003681183,32.0,12.0,19.0,48.3504981994629
-InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,3.85768890380859,11.0,38.0,1.57000005245209,19.0,2.00699996948242,0.0,4.0,1.96410000324249,18.0,0.0,4.0,77.2726974487305
-InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,6.37057590484619,9.0,53.0,2.33999991416931,7.0,5.29500007629395,0.0,0.0,2.5239999294281,39.0,12.0,22.0,67.4766006469727
-InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,0.854700267314911,7.0,44.0,1.78999996185303,8.0,-0.159999996423721,1.0,0.0,-0.924499988555908,28.0,12.0,23.0,96.6369018554688
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.839972257614136,4.0,28.0,2.33999991416931,8.0,1.86800003051758,1.0,3.0,0.916499972343445,14.0,6.0,9.0,63.097900390625
-InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,1.38297605514526,3.0,22.0,2.00999999046326,5.0,1.19599997997284,1.0,2.0,1.17599999904633,13.0,6.0,7.0,52.6820983886719
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.175728633999825,3.0,21.0,1.46000003814697,3.0,0.017000000923872,2.0,2.0,-0.419200003147125,12.0,0.0,2.0,23.6714992523193
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.2284517288208,2.0,24.0,2.67000007629395,0.0,1.89400005340576,1.0,0.0,1.49279999732971,14.0,12.0,13.0,63.867000579834
-InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,1.33333206176758,5.0,37.0,2.33999991416931,5.0,1.23099994659424,1.0,3.0,1.15470004081726,23.0,12.0,7.0,79.899299621582
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,2.91180086135864,10.0,46.0,2.23000001907349,10.0,5.99100017547607,0.0,3.0,1.70640003681183,32.0,12.0,19.0,48.3504981994629
-InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.00801024958491325,7.0,41.0,2.55999994277954,10.0,2.32999992370605,1.0,2.0,-0.0895000025629997,20.0,6.0,9.0,84.361099243164
-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%2C1-6H3,8.51880931854248,5.0,55.0,3.44000005722046,4.0,4.89300012588501,0.0,3.0,2.9186999797821,23.0,6.0,6.0,98.17919921875
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.40043556690216,3.0,33.0,1.67999994754791,6.0,0.544000029563904,4.0,3.0,1.18340003490448,16.0,0.0,4.0,60.3378982543945
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,9.18393039703369,9.0,33.0,1.67999994754791,14.0,4.16699981689453,0.0,2.0,3.03049993515015,13.0,0.0,4.0,72.6323013305664
-InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,10.1359453201294,7.0,54.0,3.44000005722046,10.0,4.5460000038147,1.0,2.0,3.18370008468628,27.0,12.0,18.0,111.549301147461
-InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.402336478233337,2.0,27.0,2.45000004768372,0.0,0.757000029087067,2.0,0.0,-0.634299993515015,16.0,12.0,15.0,69.2856979370117
-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%2C1H3,18.5795478820801,14.0,58.0,2.77999997138977,17.0,4.0939998626709,3.0,12.0,-4.31040000915527,24.0,0.0,3.0,75.2729034423828
-InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,1.90633249282837,7.0,39.0,1.78999996185303,7.0,2.46000003814697,0.0,2.0,1.38069999217987,19.0,6.0,12.0,79.1855010986328
-InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,4.52200222015381,7.0,42.0,2.89000010490417,8.0,2.63499999046326,0.0,2.0,2.12649989128113,24.0,12.0,12.0,95.3197021484375
-InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,1.61239206790924,7.0,35.0,1.67999994754791,7.0,2.20700001716614,0.0,2.0,1.26979994773865,18.0,6.0,12.0,72.6631011962891
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.00073441001586616,7.0,33.0,2.00999999046326,13.0,1.29100000858307,1.0,3.0,-0.0271000005304813,12.0,0.0,4.0,49.7907981872559
-InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.499707609415054,7.0,31.0,1.78999996185303,4.0,0.526000022888184,3.0,2.0,-0.706900000572205,17.0,6.0,11.0,16.86669921875
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,3.64580845832825,0.0,17.0,1.89999997615814,0.0,1.20200002193451,0.0,0.0,1.90939998626709,11.0,6.0,7.0,52.7841987609863
-InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,4.69155597686768,0.0,25.0,1.35000002384186,0.0,0.83899998664856,0.0,0.0,2.16599988937378,21.0,0.0,4.0,76.9888000488281
-InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.242359295487404,7.0,46.0,2.11999988555908,7.0,-0.727999985218048,2.0,0.0,-0.492300003767014,30.0,12.0,22.0,102.546501159668
-InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.6146559715271,9.0,52.0,1.89999997615814,9.0,2.65799999237061,2.0,2.0,0.783999979496002,25.0,0.0,5.0,91.6577987670898
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,2.21414399147034,4.0,26.0,1.67999994754791,12.0,2.26799988746643,1.0,3.0,1.48800003528595,11.0,0.0,6.0,50.0533981323242
-InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,1.70276403427124,2.0,34.0,1.78999996185303,3.0,0.728999972343445,2.0,0.0,1.30490005016327,18.0,0.0,9.0,53.0139007568359
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.70677649974823,0.0,4.0,1.01999998092651,4.0,0.0520000010728836,0.0,0.0,-0.840699970722198,3.0,0.0,4.0,2.88579988479614
-InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,0.650926232337952,6.0,42.0,2.23000001907349,5.0,6.89300012588501,1.0,4.0,0.80680000782013,21.0,6.0,13.0,46.3053016662598
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,5.2399787902832,6.0,29.0,1.01999998092651,8.0,1.46399998664856,1.0,0.0,2.28909993171692,16.0,0.0,4.0,70.3099975585938
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.624890267848969,2.0,22.0,2.00999999046326,2.0,0.80400002002716,1.0,0.0,-0.790499985218048,11.0,6.0,9.0,47.7925987243652
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,1.98274564743042,2.0,14.0,1.46000003814697,6.0,-1.87999999523163,3.0,3.0,-1.40810000896454,5.0,0.0,0.0,20.5160999298096
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,7.75232648849487,1.0,22.0,2.67000007629395,0.0,3.44000005722046,0.0,0.0,2.78430008888245,14.0,12.0,12.0,64.1875991821289
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,2.56672430038452,0.0,19.0,1.57000005245209,0.0,0.778999984264374,0.0,0.0,1.60210001468658,9.0,0.0,3.0,45.986198425293
-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%2C1-2H3,10.9514665603638,10.0,56.0,3.54999995231628,10.0,3.71700000762939,0.0,4.0,3.3092999458313,35.0,18.0,13.0,131.053497314453
-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%29,1.60731685161591,5.0,44.0,3.10999989509583,5.0,3.66799998283386,1.0,0.0,1.26779997348785,25.0,12.0,10.0,95.4693984985352
-InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,26.6266326904297,7.0,51.0,3.32999992370605,7.0,6.42500019073486,0.0,3.0,5.16009998321533,31.0,12.0,12.0,116.032600402832
-InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.23981165885925,1.0,20.0,2.00999999046326,3.0,1.35000002384186,1.0,0.0,1.49660003185272,16.0,10.0,13.0,62.3646011352539
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,9.41078281402588,4.0,24.0,1.46000003814697,7.0,4.02799987792969,0.0,0.0,3.06769990921021,16.0,6.0,11.0,74.8251037597656
-InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,12.6921186447144,5.0,32.0,1.57000005245209,12.0,3.20499992370605,0.0,0.0,3.56259989738464,19.0,6.0,11.0,83.4717025756836
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,22.0,2.77999997138977,0.0,7.29199981689453,0.0,0.0,0.0,13.0,12.0,12.0,0.0
-InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,8.77818393707275,2.0,25.0,2.00999999046326,3.0,2.80200004577637,0.0,0.0,2.96280002593994,20.0,12.0,15.0,88.0734024047852
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.782163381576538,0.0,12.0,1.24000000953674,0.0,0.347000002861023,4.0,0.0,-0.884400010108948,6.0,0.0,5.0,18.7336006164551
-InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.00351649010553956,1.0,16.0,1.89999997615814,2.0,0.105999998748302,0.0,0.0,-0.0593000017106533,8.0,6.0,8.0,38.8675994873047
-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%2C1-5H3,6.57358312606812,3.0,44.0,2.67000007629395,5.0,2.43300008773804,0.0,3.0,2.56389999389648,22.0,6.0,12.0,93.1490020751953
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.01143252849579,8.0,37.0,1.67999994754791,18.0,1.07700002193451,0.0,4.0,1.00569999217987,17.0,0.0,10.0,69.9196014404297
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.301181435585022,2.0,19.0,1.57000005245209,2.0,2.68199992179871,0.0,0.0,0.548799991607666,13.0,6.0,12.0,11.273699760437
-InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,5.51592206954956,2.0,27.0,2.11999988555908,2.0,2.18799996376038,0.0,2.0,2.34859991073608,19.0,6.0,12.0,71.6328964233398
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,1.07039713859558,4.0,24.0,2.11999988555908,4.0,0.94599997997284,2.0,0.0,1.03460001945496,14.0,6.0,12.0,52.4924011230469
-InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.953161716461182,5.0,49.0,3.0,4.0,3.19700002670288,0.0,3.0,0.97630000114441,26.0,0.0,7.0,87.4697036743164
-InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0384944416582584,10.0,42.0,2.77999997138977,7.0,3.64599990844727,0.0,4.0,-0.196199998259544,20.0,6.0,12.0,73.9672012329102
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.17089247703552,1.0,21.0,2.45000004768372,3.0,3.44199991226196,0.0,3.0,1.78069996833801,9.0,6.0,6.0,44.0035018920898
-InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,10.2784357070923,8.0,40.0,2.00999999046326,12.0,3.19300007820129,0.0,2.0,3.20600008964539,24.0,6.0,11.0,99.8277969360352
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,7.20278263092041,0.0,13.0,1.46000003814697,0.0,3.61999988555908,1.0,0.0,2.68379998207092,12.0,6.0,7.0,56.1422996520996
-InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,1.20450627803802,11.0,48.0,2.89000010490417,12.0,7.46600008010864,1.0,8.0,1.0974999666214,26.0,12.0,15.0,95.372200012207
-InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,1.72055685520172,6.0,41.0,3.0,10.0,2.8840000629425,0.0,3.0,1.31169998645782,21.0,10.0,11.0,86.7435989379883
-InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,1.46434199810028,6.0,49.0,3.10999989509583,4.0,1.99100005626678,0.0,3.0,1.21010005474091,29.0,12.0,19.0,114.407402038574
-InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,1.91185927391052,7.0,41.0,2.67000007629395,10.0,2.08100008964539,0.0,3.0,1.38269996643066,19.0,6.0,9.0,82.6396026611328
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,8.26735019683838,5.0,20.0,0.910000026226044,13.0,2.26600003242493,0.0,2.0,2.87529993057251,12.0,0.0,5.0,58.2458992004395
-InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,4.83560085296631,7.0,47.0,3.10999989509583,6.0,6.86800003051758,0.0,2.0,2.19899988174438,31.0,12.0,13.0,59.9626998901367
-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%29,1.24970042705536,3.0,34.0,2.00999999046326,6.0,2.11100006103516,1.0,3.0,1.11790001392365,22.0,6.0,15.0,82.7414016723633
-InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,4.06869220733643,7.0,40.0,2.00999999046326,9.0,3.07500004768372,0.0,2.0,2.0171000957489,19.0,6.0,11.0,81.5680999755859
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,4.59888029098511,5.0,29.0,2.11999988555908,8.0,3.66199994087219,0.0,2.0,2.14450001716614,14.0,6.0,6.0,72.3348007202148
-InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.153507232666016,2.0,29.0,2.33999991416931,3.0,3.7739999294281,1.0,0.0,0.391799986362457,17.0,6.0,12.0,42.0199012756348
-InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.360480159521103,4.0,50.0,2.77999997138977,2.0,1.85500001907349,1.0,2.0,-0.600399971008301,29.0,6.0,10.0,96.1724014282227
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.987638413906097,0.0,34.0,2.55999994277954,0.0,2.5699999332428,0.0,0.0,-0.993799984455109,16.0,0.0,4.0,54.1688003540039
-InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,6.43586158752441,5.0,38.0,2.77999997138977,8.0,2.63299989700317,1.0,3.0,2.53690004348755,23.0,12.0,6.0,100.894401550293
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.221746817231178,6.0,27.0,1.46000003814697,14.0,0.0430000014603138,0.0,4.0,0.470899999141693,13.0,0.0,10.0,49.6941986083984
-InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,11.6110563278198,15.0,51.0,2.55999994277954,20.0,4.69399976730347,3.0,12.0,-3.40750002861023,19.0,0.0,4.0,61.4561996459961
-InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,14.1676959991455,5.0,46.0,3.22000002861023,4.0,2.9449999332428,0.0,3.0,3.76399993896484,23.0,0.0,4.0,86.4591979980469
-InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.135497614741325,10.0,47.0,2.67000007629395,10.0,3.58299994468689,0.0,4.0,0.368099987506866,28.0,12.0,14.0,95.7761993408203
-InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.654480993747711,8.0,42.0,1.78999996185303,7.0,0.513000011444092,2.0,2.0,0.809000015258789,28.0,12.0,23.0,98.4304962158203
-InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.0668739601969719,6.0,45.0,1.67999994754791,7.0,0.580999970436096,4.0,0.0,-0.258599996566772,27.0,6.0,19.0,91.4300994873047
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.31583845615387,3.0,28.0,2.55999994277954,4.0,3.25600004196167,2.0,2.0,-1.14709997177124,15.0,10.0,11.0,16.9465007781982
-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%2C1H3,8.43089294433594,3.0,42.0,3.0,3.0,2.32299995422363,0.0,0.0,2.90359997749329,26.0,12.0,6.0,95.2941970825195
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,1.08201599121094,6.0,35.0,2.11999988555908,3.0,2.47099995613098,0.0,2.0,1.04019999504089,25.0,12.0,17.0,50.7649993896484
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,2.58212757110596,3.0,18.0,1.46000003814697,5.0,1.47000002861023,1.0,2.0,1.60689997673035,14.0,6.0,7.0,53.8456993103027
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,3.09513640403748,2.0,20.0,1.46000003814697,4.0,-0.178000003099442,4.0,2.0,-1.75929999351501,12.0,0.0,7.0,36.4584999084473
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0523036904633045,1.0,17.0,1.89999997615814,2.0,0.497000008821487,2.0,0.0,-0.228699997067451,10.0,6.0,10.0,40.5047988891602
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,1.01949405670166,8.0,40.0,1.89999997615814,5.0,4.80200004577637,0.0,3.0,1.00969994068146,25.0,6.0,13.0,45.0452995300293
-InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.0960380136966705,3.0,20.0,1.35000002384186,5.0,0.727999985218048,2.0,2.0,0.309899985790253,15.0,6.0,8.0,52.4916000366211
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.33108514547348,0.0,14.0,1.89999997615814,0.0,0.901000022888184,1.0,0.0,0.575399994850159,8.0,6.0,7.0,39.2218017578125
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,11.2600517272949,0.0,6.0,1.24000000953674,6.0,4.80999994277954,0.0,2.0,3.35560011863708,5.0,0.0,2.0,59.7634010314941
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,1.72344386577606,4.0,29.0,2.45000004768372,5.0,1.34399998188019,0.0,2.0,1.3128000497818,16.0,6.0,6.0,58.9953002929688
-InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,11.5294198989868,1.0,55.0,2.77999997138977,3.0,0.987999975681305,6.0,0.0,-3.39549994468689,35.0,6.0,15.0,87.268798828125
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0602702498435974,2.0,13.0,1.24000000953674,6.0,-0.837999999523163,1.0,2.0,0.24549999833107,5.0,0.0,4.0,15.0614004135132
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.141902893781662,7.0,31.0,2.11999988555908,12.0,2.28800010681152,0.0,3.0,0.376700013875961,11.0,0.0,3.0,52.271598815918
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,1.2600063085556,6.0,39.0,1.78999996185303,7.0,5.04899978637695,0.0,3.0,1.12249994277954,23.0,6.0,13.0,45.494800567627
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,9.87530612945557,3.0,28.0,2.45000004768372,5.0,7.01999998092651,0.0,2.0,3.14249992370605,20.0,12.0,6.0,35.7430992126465
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.574715614318848,1.0,28.0,1.89999997615814,3.0,0.444000005722046,1.0,3.0,-0.758099973201752,17.0,6.0,13.0,62.8418006896973
-InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,13.5335693359375,7.0,52.0,3.66000008583069,4.0,4.44899988174438,0.0,3.0,3.67880010604858,28.0,12.0,13.0,113.098602294922
-InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.992016017436981,2.0,25.0,1.89999997615814,5.0,1.87199997901917,3.0,0.0,0.995999991893768,15.0,6.0,8.0,54.2915000915527
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.0867302492260933,4.0,39.0,1.57000005245209,7.0,1.09300005435944,4.0,0.0,0.29449999332428,24.0,6.0,16.0,85.3779983520508
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.107912249863148,4.0,25.0,2.23000001907349,6.0,1.37000000476837,1.0,3.0,0.328500002622604,13.0,6.0,10.0,51.1553993225098
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,10.8754844665527,0.0,5.0,1.12999999523163,5.0,2.72699999809265,0.0,0.0,3.29780006408691,4.0,0.0,0.0,22.2140007019043
-InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.95691657066345,3.0,27.0,1.89999997615814,6.0,2.04200005531311,1.0,0.0,1.98919999599457,16.0,6.0,10.0,57.8689002990723
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.846768021583557,8.0,32.0,1.78999996185303,13.0,2.62700009346008,0.0,3.0,0.920199990272522,12.0,0.0,3.0,60.9308013916016
-InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,1.51905620098114,1.0,28.0,2.11999988555908,2.0,0.736999988555908,1.0,0.0,1.23249995708466,20.0,6.0,8.0,62.2831001281738
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0074304398149252,3.0,20.0,1.24000000953674,10.0,0.314999997615814,1.0,0.0,-0.0861999988555908,9.0,0.0,6.0,41.1959991455078
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.972590446472168,5.0,31.0,1.89999997615814,3.0,-3.09400010108948,1.0,0.0,-0.986199975013733,25.0,12.0,19.0,39.0512008666992
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.01439046859741,2.0,26.0,2.45000004768372,5.0,2.29200005531311,1.0,0.0,1.73619997501373,16.0,10.0,14.0,63.7247009277344
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,3.14033842086792,0.0,12.0,2.00999999046326,0.0,1.60399997234344,0.0,0.0,1.77209997177124,7.0,6.0,6.0,35.6720008850098
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.762129008769989,4.0,67.0,3.76999998092651,7.0,8.26299953460693,2.0,5.0,0.873000025749207,30.0,0.0,3.0,102.640800476074
-InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,1.84660923480988,8.0,49.0,2.67000007629395,7.0,1.91199994087219,1.0,0.0,1.35889995098114,29.0,12.0,11.0,109.198997497559
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.5331392288208,4.0,20.0,1.01999998092651,12.0,0.52700001001358,1.0,2.0,1.23819994926453,11.0,0.0,4.0,47.5918006896973
-InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.365541160106659,6.0,41.0,2.23000001907349,7.0,3.83299994468689,3.0,4.0,0.604600012302399,22.0,6.0,11.0,78.2163009643555
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,2.4351601600647,8.0,36.0,1.57000005245209,7.0,4.8289999961853,0.0,3.0,1.56050002574921,23.0,6.0,13.0,43.6666984558105
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,2.38980674743652,0.0,23.0,2.33999991416931,0.0,1.5,1.0,0.0,1.54589998722076,10.0,6.0,7.0,47.3516006469727
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,9.06612110137939,0.0,5.0,1.12999999523163,5.0,2.58999991416931,0.0,0.0,3.01099991798401,4.0,0.0,0.0,17.5790004730225
-InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.790854513645172,3.0,34.0,2.77999997138977,2.0,0.651000022888184,1.0,0.0,0.889299988746643,24.0,18.0,6.0,97.0450973510742
-InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,2.97562503814697,2.0,30.0,2.33999991416931,0.0,1.12199997901917,0.0,0.0,1.72500002384186,17.0,6.0,6.0,66.5615997314453
-InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,3.56492161750793,9.0,79.0,3.22000002861023,3.0,1.7610000371933,1.0,0.0,-1.88810002803802,57.0,30.0,52.0,203.248397827148
-InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,6.84973573684692,2.0,37.0,3.10999989509583,0.0,2.10599994659424,0.0,0.0,2.61719989776611,21.0,12.0,10.0,89.7050018310547
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.636325299739838,4.0,27.0,2.00999999046326,6.0,2.06599998474121,3.0,3.0,-0.797699987888336,15.0,6.0,12.0,54.3664016723633
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.918530583381653,5.0,26.0,1.46000003814697,7.0,3.48000001907349,0.0,0.0,0.958400011062622,16.0,6.0,14.0,33.2788009643555
-InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,5.23906326293945,7.0,38.0,2.23000001907349,7.0,2.96799993515015,0.0,3.0,2.28889989852905,26.0,12.0,14.0,90.2190017700195
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,6.29708814620972,4.0,24.0,1.67999994754791,4.0,2.83200001716614,0.0,0.0,2.50939989089966,18.0,6.0,12.0,71.3572006225586
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.365178495645523,2.0,22.0,2.00999999046326,4.0,-0.794000029563904,3.0,2.0,-0.604300022125244,11.0,6.0,7.0,46.2379989624023
-InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.66799545288086,4.0,31.0,2.89000010490417,2.0,2.52900004386902,0.0,0.0,1.63339996337891,19.0,12.0,13.0,74.8595962524414
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.023870250210166,1.0,19.0,1.78999996185303,2.0,1.76499998569489,1.0,0.0,-0.154499992728233,11.0,6.0,10.0,12.6099996566772
-InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,8.20249557495117,7.0,36.0,1.78999996185303,10.0,3.35899996757507,0.0,2.0,2.86400008201599,22.0,6.0,10.0,92.7779998779297
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.430204808712006,2.0,19.0,2.00999999046326,4.0,0.58899998664856,1.0,0.0,0.655900001525879,11.0,6.0,10.0,43.3296012878418
-InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,1.91462564468384,9.0,46.0,2.33999991416931,10.0,4.35500001907349,1.0,2.0,1.38370001316071,22.0,6.0,14.0,95.885597229004
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.43877375125885,4.0,35.0,2.00999999046326,6.0,0.416999995708466,0.0,0.0,0.662400007247925,17.0,6.0,11.0,65.9386978149414
-InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.0433888882398605,2.0,23.0,2.23000001907349,4.0,0.847000002861023,3.0,3.0,0.208299994468689,14.0,6.0,8.0,51.972900390625
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0070728100836277,1.0,18.0,1.46000003814697,2.0,0.834999978542328,1.0,0.0,0.0841000005602837,10.0,5.0,8.0,55.7243003845215
-InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0901800915598869,2.0,31.0,1.89999997615814,4.0,1.00399994850159,2.0,4.0,-0.300300002098083,14.0,0.0,3.0,56.019401550293
-InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,27.2818183898926,8.0,49.0,3.0,6.0,6.21500015258789,0.0,2.0,5.22319984436035,32.0,12.0,13.0,138.95979309082
-InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.0295152403414249,4.0,27.0,1.57000005245209,4.0,2.48499989509583,1.0,0.0,-0.171800002455711,18.0,6.0,7.0,34.1375007629395
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,28.6899490356445,0.0,22.0,1.35000002384186,0.0,5.97900009155273,0.0,0.0,5.35629987716675,25.0,0.0,0.0,88.0130996704102
-InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,1.61874723434448,3.0,58.0,3.54999995231628,4.0,3.28200006484985,2.0,2.0,1.27230000495911,33.0,0.0,6.0,111.438301086426
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,6.53518104553223,0.0,14.0,1.67999994754791,2.0,2.40599989891052,0.0,0.0,2.55640006065369,14.0,6.0,10.0,59.7775993347168
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,4.73889350891113,5.0,32.0,1.89999997615814,14.0,2.37199997901917,1.0,4.0,2.17689990997314,13.0,0.0,6.0,59.0262985229492
-InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,9.83073329925537,4.0,37.0,2.55999994277954,3.0,4.83199977874756,0.0,0.0,3.13540005683899,24.0,12.0,6.0,14.6127996444702
-InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,17.9996547698975,0.0,24.0,1.67999994754791,0.0,4.35500001907349,0.0,0.0,4.24259996414185,20.0,0.0,2.0,78.1775970458984
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,8.59251976013184,2.0,20.0,1.67999994754791,5.0,3.80200004577637,0.0,0.0,2.93129992485046,17.0,6.0,11.0,40.8891983032227
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.11978721618652,0.0,17.0,2.00999999046326,0.0,0.9200000166893,0.0,0.0,-1.05820000171661,7.0,0.0,2.0,23.17919921875
-InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.185244157910347,3.0,34.0,2.77999997138977,2.0,0.189999997615814,1.0,0.0,0.430400013923645,24.0,18.0,6.0,92.4567031860352
-InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,1.56050062179565,8.0,39.0,2.23000001907349,9.0,2.91199994087219,1.0,3.0,1.24919998645782,24.0,11.0,8.0,51.3554000854492
-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%2C1-2H3,0.757422089576721,8.0,47.0,3.0,8.0,1.44400000572205,0.0,3.0,0.870299994945526,32.0,18.0,28.0,116.773002624512
-InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,4.81846380233765,4.0,42.0,2.45000004768372,8.0,2.9449999332428,1.0,5.0,2.19510006904602,22.0,6.0,10.0,91.869499206543
-InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.096100002527237,1.0,16.0,1.35000002384186,2.0,-1.02900004386902,2.0,0.0,0.310000002384186,13.0,6.0,10.0,52.5013008117676
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,2.68959999084473,8.0,30.0,1.89999997615814,12.0,1.08200001716614,0.0,4.0,-1.63999998569489,11.0,0.0,3.0,42.9034004211426
-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%2C1-6H3,8.75094699859619,4.0,51.0,3.54999995231628,3.0,5.3899998664856,2.0,3.0,2.95819997787476,24.0,12.0,7.0,102.402496337891
-InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,0.471831619739532,7.0,53.0,2.77999997138977,3.0,8.08500003814697,2.0,0.0,-0.686900019645691,39.0,22.0,35.0,24.1284008026123
-InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0158508103340864,6.0,41.0,2.33999991416931,7.0,2.53800010681152,3.0,6.0,0.125900000333786,21.0,6.0,6.0,82.8873977661133
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,6.60284423828125,1.0,25.0,2.33999991416931,4.0,3.08400011062622,1.0,3.0,2.56960010528564,12.0,6.0,7.0,55.1842002868652
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.895862221717834,2.0,14.0,1.46000003814697,6.0,-1.20700001716614,0.0,2.0,-0.94650000333786,5.0,0.0,4.0,24.0685005187988
-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%29,2.15208911895752,3.0,19.0,1.67999994754791,5.0,2.16899991035461,1.0,2.0,1.46700000762939,14.0,6.0,7.0,57.8325004577637
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.136530250310898,2.0,20.0,1.78999996185303,7.0,0.637000024318695,0.0,2.0,-0.369500011205673,6.0,0.0,0.0,32.1301002502441
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.681615352630615,3.0,22.0,2.00999999046326,6.0,1.54100000858307,1.0,3.0,0.825600028038025,13.0,6.0,7.0,53.0596008300781
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.71767234802246,2.0,31.0,2.33999991416931,5.0,2.06800007820129,1.0,0.0,1.31060004234314,17.0,6.0,11.0,63.7770004272461
-InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,3.38817644119263,4.0,35.0,3.0,6.0,2.65599989891052,0.0,2.0,1.84070003032684,19.0,12.0,6.0,81.9279022216797
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.271649450063705,2.0,23.0,2.33999991416931,4.0,1.56599998474121,1.0,3.0,0.521200001239777,10.0,6.0,6.0,48.119800567627
-InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,49.1232757568359,10.0,75.0,4.65000009536743,24.0,9.92399978637695,0.0,17.0,7.00880002975464,33.0,0.0,21.0,151.312805175781
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.153663992881775,0.0,17.0,1.67999994754791,0.0,-0.0860000029206276,1.0,0.0,-0.391999989748001,13.0,6.0,12.0,45.9813995361328
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,1.4563661813736,2.0,19.0,1.78999996185303,2.0,1.74300003051758,1.0,0.0,1.20679998397827,13.0,6.0,10.0,53.0308990478516
-InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.750475704669952,6.0,49.0,2.77999997138977,8.0,3.97699999809265,1.0,4.0,-0.866299986839294,23.0,0.0,8.0,86.5752029418945
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.00831743981689215,0.0,12.0,1.46000003814697,0.0,0.88400000333786,2.0,0.0,0.0912000015377998,8.0,6.0,8.0,27.1212005615234
-InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,1.65508222579956,2.0,34.0,2.77999997138977,3.0,3.07800006866455,0.0,2.0,1.28649997711182,17.0,6.0,11.0,43.2781982421875
-InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,1.06956958770752,3.0,33.0,1.89999997615814,3.0,1.35099995136261,2.0,0.0,1.03419995307922,21.0,6.0,10.0,72.2846984863281
-InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,2.58727216720581,6.0,30.0,2.11999988555908,10.0,1.31500005722046,2.0,4.0,-1.6085000038147,9.0,0.0,2.0,41.0503005981445
-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%2C1-2H3,5.61168718338013,5.0,38.0,2.77999997138977,8.0,2.28099989891052,1.0,3.0,2.36890006065369,23.0,12.0,6.0,95.258399963379
-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%2C1-3H3,1.08284831047058,7.0,38.0,2.55999994277954,8.0,2.22199988365173,0.0,2.0,1.04059994220734,18.0,6.0,9.0,77.7130966186523
-InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.74925780296326,1.0,29.0,2.33999991416931,0.0,1.30099999904633,0.0,0.0,1.93630003929138,20.0,6.0,11.0,72.9450988769531
-InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,16.2626686096191,0.0,22.0,1.78999996185303,0.0,3.54999995231628,0.0,0.0,4.0327000617981,19.0,0.0,2.0,75.8010025024414
-InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,1.42635250091553,3.0,22.0,1.89999997615814,6.0,2.11800003051758,1.0,3.0,1.19430005550385,14.0,6.0,7.0,57.7757987976074
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,1.22235131263733,3.0,14.0,1.01999998092651,8.0,1.44000005722046,4.0,0.0,1.1055999994278,7.0,0.0,6.0,34.782600402832
-InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,6.1370153427124,13.0,147.0,4.76000022888184,3.0,1.62100005149841,5.0,2.0,-2.47729992866516,69.0,0.0,6.0,239.149795532227
-InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,1.39428865909576,8.0,35.0,2.33999991416931,6.0,1.22899997234344,0.0,3.0,-1.18079996109009,18.0,6.0,12.0,64.8467025756836
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,3.61380100250244,1.0,26.0,1.67999994754791,2.0,-0.363000005483627,4.0,0.0,-1.90100002288818,15.0,0.0,6.0,43.7458000183105
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,6.62238740921021,9.0,123.0,4.98000001907349,2.0,5.63000011444092,0.0,2.0,-2.57340002059937,57.0,0.0,3.0,182.957992553711
-InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,1.73211920261383,6.0,49.0,3.44000005722046,6.0,6.64499998092651,1.0,2.0,1.31610000133514,28.0,12.0,13.0,48.3031997680664
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,3.92000389099121,0.0,13.0,1.89999997615814,2.0,1.61099994182587,0.0,0.0,1.97990000247955,10.0,6.0,8.0,45.36669921875
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,9.36849689483643,0.0,26.0,2.11999988555908,0.0,4.1560001373291,0.0,0.0,3.06080007553101,21.0,0.0,2.0,78.0286026000977
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,6.76884269714355,0.0,21.0,2.00999999046326,0.0,0.592999994754791,0.0,0.0,2.60170006752014,17.0,10.0,10.0,66.8199996948242
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.09981489181519,0.0,5.0,1.24000000953674,3.0,2.75,0.0,0.0,2.02480006217957,3.0,0.0,0.0,26.9811992645264
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.434149205684662,2.0,30.0,1.67999994754791,4.0,2.18400001525879,3.0,2.0,0.658900022506714,14.0,0.0,7.0,54.185001373291
-InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,9.43902683258057,5.0,36.0,2.67000007629395,5.0,3.38199996948242,0.0,2.0,3.07229995727539,22.0,12.0,7.0,97.2703018188477
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,5.46671152114868,0.0,27.0,2.00999999046326,0.0,3.00500011444092,0.0,0.0,2.33809995651245,23.0,0.0,2.0,76.1249008178711
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.136530250310898,2.0,20.0,1.78999996185303,7.0,0.637000024318695,0.0,2.0,-0.369500011205673,6.0,0.0,0.0,32.1301002502441
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0911436080932617,3.0,29.0,2.11999988555908,5.0,1.94799995422363,0.0,2.0,-0.301899999380112,12.0,0.0,3.0,46.2974014282227
-InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.101697206497192,8.0,52.0,2.77999997138977,6.0,3.57299995422363,2.0,5.0,-0.318899989128113,25.0,6.0,11.0,93.6939010620117
-InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.0500864386558533,9.0,49.0,2.67000007629395,9.0,4.64900016784668,1.0,3.0,0.223800003528595,23.0,0.0,8.0,95.9421997070312
-InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,1.51388418674469,7.0,50.0,3.0,7.0,2.72300004959106,0.0,3.0,1.23039996623993,25.0,6.0,7.0,92.5934982299805
-InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,9.07093906402588,6.0,38.0,2.11999988555908,9.0,3.89599990844727,0.0,2.0,3.01180005073547,23.0,6.0,16.0,92.9802017211914
-InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,0.191668838262558,7.0,42.0,2.67000007629395,8.0,4.57600021362305,1.0,3.0,0.437799990177155,27.0,6.0,17.0,35.9766006469727
-InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,3.43620371818542,3.0,40.0,3.0,6.0,2.55100011825562,0.0,3.0,1.85370004177094,22.0,12.0,13.0,98.2141036987305
-InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,6.61261224746704,8.0,65.0,3.99000000953674,5.0,3.85999989509583,2.0,2.0,2.5715000629425,36.0,18.0,15.0,141.991592407227
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,7.04424667358398,5.0,31.0,1.89999997615814,7.0,3.17499995231628,0.0,0.0,2.65409994125366,16.0,6.0,11.0,77.7763977050781
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.120062246918678,1.0,11.0,1.78999996185303,2.0,1.057000041008,0.0,0.0,-0.346500009298325,7.0,5.0,7.0,7.91300010681152
-InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,9.23065948486328,0.0,23.0,1.67999994754791,0.0,3.03200006484985,0.0,0.0,3.03819990158081,21.0,0.0,2.0,73.127197265625
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,3.79821109771729,0.0,24.0,2.33999991416931,0.0,1.98199999332428,0.0,0.0,1.94889998435974,10.0,0.0,4.0,42.6464004516602
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0852056071162224,1.0,18.0,2.00999999046326,2.0,0.564000010490417,1.0,0.0,-0.291900008916855,9.0,6.0,8.0,41.1491012573242
-InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,1.01747572422028,9.0,34.0,1.46000003814697,16.0,0.861000001430511,1.0,3.0,1.00870001316071,15.0,0.0,4.0,69.2175979614258
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,15.1756992340088,13.0,93.0,4.53999996185303,4.0,2.77600002288818,2.0,2.0,3.89560008049011,54.0,24.0,20.0,219.49870300293
-InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,5.17744493484497,4.0,23.0,1.35000002384186,11.0,-3.4210000038147,3.0,4.0,-2.27539992332458,10.0,0.0,3.0,30.2665996551514
-InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,4.79391002655029,0.0,27.0,2.00999999046326,0.0,3.62100005149841,0.0,0.0,2.18950009346008,24.0,0.0,0.0,72.0134963989258
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.275415033102036,0.0,18.0,2.23000001907349,0.0,0.582000017166138,1.0,0.0,0.524800002574921,12.0,10.0,11.0,48.4634017944336
-InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.450643688440323,11.0,58.0,3.0,15.0,4.70800018310547,0.0,4.0,0.671299993991852,27.0,6.0,11.0,106.582000732422
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,1.62766563892365,13.0,54.0,3.0,12.0,3.28099989891052,0.0,4.0,-1.27579998970032,25.0,6.0,8.0,93.1712036132812
-InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,12.756326675415,6.0,48.0,3.22000002861023,4.0,3.71399998664856,0.0,3.0,3.57159996032715,23.0,0.0,4.0,88.9957962036133
-InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,3.47188687324524,7.0,31.0,2.00999999046326,11.0,2.32599997520447,2.0,3.0,1.86329996585846,17.0,6.0,6.0,61.6183013916016
-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%2C1-4H3,2.26893973350525,10.0,47.0,2.00999999046326,17.0,3.31399989128113,1.0,3.0,1.50629997253418,23.0,6.0,10.0,106.682998657227
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,2.84934401512146,0.0,6.0,1.46000003814697,4.0,1.93299996852875,0.0,2.0,1.68799996376038,3.0,0.0,2.0,20.460599899292
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,34.2224998474121,0.0,22.0,1.24000000953674,0.0,6.35799980163574,0.0,0.0,5.84999990463257,26.0,0.0,0.0,92.3588027954102
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,2.33784103393555,3.0,18.0,1.67999994754791,6.0,0.560000002384186,0.0,4.0,-1.52900004386902,5.0,0.0,2.0,25.0181999206543
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.743733763694763,3.0,15.0,1.78999996185303,7.0,0.955999970436096,0.0,3.0,0.862399995326996,6.0,0.0,5.0,26.3542995452881
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.805326759815216,1.0,10.0,1.46000003814697,4.0,-1.20799994468689,2.0,2.0,-0.89740002155304,3.0,0.0,0.0,14.5536003112793
-InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.00388129008933902,3.0,40.0,2.67000007629395,3.0,1.49199998378754,2.0,3.0,0.0623000003397465,25.0,10.0,18.0,87.6526031494141
-InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,1.43041598796844,2.0,40.0,2.11999988555908,3.0,0.925999999046326,1.0,0.0,-1.19599997997284,19.0,0.0,7.0,58.717098236084
-InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.000670809997245669,6.0,41.0,2.55999994277954,8.0,2.38000011444092,2.0,6.0,-0.025900000706315,21.0,6.0,6.0,82.5363006591797
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.413577616214752,4.0,30.0,2.23000001907349,5.0,2.27300000190735,1.0,0.0,0.643100023269653,15.0,6.0,11.0,61.6697998046875
-InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,2.75261282920837,2.0,30.0,2.67000007629395,4.0,1.20799994468689,1.0,0.0,1.65910005569458,21.0,12.0,12.0,78.603401184082
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0916272923350334,1.0,8.0,1.35000002384186,5.0,0.157000005245209,1.0,2.0,0.302700012922287,4.0,0.0,3.0,17.396900177002
-InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,5.0625,3.0,30.0,1.89999997615814,6.0,2.23600006103516,2.0,0.0,2.25,25.0,12.0,18.0,86.7166976928711
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0507150404155254,2.0,12.0,1.46000003814697,8.0,-0.416000008583069,2.0,4.0,-0.225199997425079,7.0,0.0,8.0,24.6070003509521
-InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,14.1804962158203,5.0,44.0,3.0,3.0,6.67799997329712,2.0,2.0,3.76570010185242,32.0,18.0,16.0,64.4520034790039
-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%2C1-3H3,4.73410558700562,6.0,52.0,3.10999989509583,8.0,3.79299998283386,3.0,4.0,2.17580008506775,27.0,12.0,13.0,106.650802612305
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,0.0553660914301872,7.0,62.0,2.77999997138977,3.0,1.88900005817413,5.0,0.0,-0.235300004482269,46.0,26.0,40.0,156.334106445312
-InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.55967998504639,2.0,23.0,1.78999996185303,3.0,-0.790000021457672,2.0,0.0,-1.59990000724792,14.0,0.0,3.0,35.9198989868164
-InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,0.126025006175041,6.0,44.0,3.0,9.0,1.88100004196167,3.0,3.0,-0.354999989271164,24.0,13.0,14.0,96.2557983398438
-InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0977812930941582,8.0,41.0,2.77999997138977,9.0,4.96299982070923,1.0,2.0,0.312700003385544,23.0,12.0,14.0,32.2939987182617
-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%29,0.018063360825181,4.0,41.0,2.67000007629395,4.0,3.88800001144409,1.0,0.0,0.134399995207787,22.0,6.0,14.0,53.2338981628418
-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%29,0.363247275352478,7.0,48.0,1.67999994754791,7.0,2.52099990844727,4.0,3.0,0.602699995040894,29.0,6.0,16.0,93.6532974243164
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,1.30782091617584,2.0,20.0,1.89999997615814,2.0,2.45000004768372,0.0,0.0,1.14359998703003,12.0,6.0,8.0,53.6752014160156
-InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,9.93762588500977,3.0,25.0,2.11999988555908,9.0,2.33800005912781,1.0,4.0,3.15240001678467,16.0,6.0,10.0,68.4308013916016
-InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,1.81063938140869,4.0,31.0,2.45000004768372,5.0,2.0239999294281,0.0,2.0,1.34560000896454,20.0,12.0,9.0,83.8023986816406
-InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,1.42134082317352,5.0,47.0,2.67000007629395,3.0,2.28600001335144,2.0,0.0,-1.19219994544983,27.0,6.0,12.0,94.3161010742188
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.322056263685226,0.0,3.0,1.46000003814697,1.0,-0.35699999332428,0.0,0.0,0.567499995231628,1.0,0.0,1.0,7.0145001411438
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,9.07696342468262,8.0,30.0,1.57000005245209,13.0,3.80900001525879,0.0,2.0,3.01279997825623,12.0,0.0,4.0,67.4418029785156
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,6.43281745910645,7.0,37.0,1.78999996185303,7.0,4.17199993133545,0.0,3.0,2.53629994392395,23.0,6.0,13.0,44.2360992431641
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0144961597397923,2.0,15.0,1.12999999523163,7.0,-0.545000016689301,1.0,0.0,0.120399996638298,6.0,0.0,4.0,29.9951992034912
-InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.375891596078873,1.0,22.0,1.46000003814697,0.0,2.08200001716614,5.0,0.0,-0.613099992275238,13.0,0.0,9.0,35.2267990112305
-InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,15.8834133148193,8.0,34.0,1.89999997615814,11.0,4.23000001907349,0.0,2.0,3.98539996147156,18.0,6.0,6.0,92.4509963989258
-InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.000288999988697469,0.0,24.0,2.33999991416931,2.0,1.3400000333786,0.0,0.0,-0.017000000923872,22.0,6.0,20.0,54.2957992553711
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,5.78691148757935,0.0,5.0,0.910000026226044,5.0,-0.152999997138977,0.0,0.0,-2.40560007095337,4.0,0.0,5.0,1.44289994239807
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.706104099750519,0.0,13.0,2.00999999046326,0.0,0.94599997997284,1.0,0.0,0.840300023555756,7.0,6.0,7.0,32.5612983703613
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.532170236110687,0.0,3.0,1.35000002384186,3.0,0.602999985218048,0.0,0.0,0.729499995708466,2.0,0.0,2.0,15.3908004760742
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,2.59338808059692,10.0,43.0,2.11999988555908,9.0,5.46500015258789,0.0,2.0,1.61039996147156,31.0,12.0,19.0,43.6910018920898
-InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.981288373470306,7.0,43.0,3.22000002861023,5.0,2.64100003242493,0.0,3.0,0.990599989891052,26.0,18.0,14.0,104.525802612305
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,2.36021757125854,9.0,43.0,3.10999989509583,7.0,3.38800001144409,0.0,4.0,1.53629994392395,24.0,12.0,12.0,91.9810028076172
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.2943160533905,1.0,18.0,2.33999991416931,2.0,2.93799996376038,0.0,2.0,1.51470005512238,8.0,6.0,6.0,40.0862007141113
-InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,7.12089204788208,0.0,49.0,2.89000010490417,0.0,3.23600006103516,3.0,0.0,-2.66849994659424,24.0,6.0,11.0,78.5240020751953
-InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,10.3774175643921,4.0,45.0,3.22000002861023,6.0,3.0550000667572,0.0,0.0,3.22140002250671,23.0,12.0,17.0,100.993698120117
-InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,5.29046010971069,7.0,42.0,1.89999997615814,8.0,3.07100009918213,1.0,3.0,2.30010008811951,27.0,6.0,11.0,91.394302368164
-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%2C1-5H3,5.12569618225098,9.0,62.0,3.32999992370605,7.0,3.57399988174438,0.0,0.0,2.26399993896484,33.0,12.0,9.0,128.083099365234
-InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,6.93268918991089,4.0,33.0,1.67999994754791,8.0,1.62600004673004,2.0,2.0,2.63299989700317,20.0,6.0,13.0,70.0252990722656
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0495062507688999,1.0,17.0,2.00999999046326,7.0,0.763000011444092,1.0,5.0,0.222499996423721,6.0,0.0,2.0,27.1746006011963
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.546564519405365,2.0,32.0,1.67999994754791,3.0,1.3860000371933,3.0,0.0,0.739300012588501,14.0,0.0,4.0,58.6533012390137
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,8.56674385070801,1.0,34.0,2.33999991416931,0.0,0.0280000008642673,5.0,0.0,-2.92689990997314,24.0,12.0,11.0,26.5088005065918
-InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.218275845050812,3.0,23.0,1.46000003814697,2.0,2.32500004768372,2.0,0.0,0.467200011014938,16.0,6.0,15.0,19.7500991821289
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.807841420173645,8.0,38.0,2.00999999046326,15.0,3.22099995613098,0.0,4.0,0.898800015449524,14.0,0.0,3.0,70.0996017456055
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.821198463439941,3.0,35.0,2.45000004768372,3.0,1.35500001907349,2.0,0.0,0.906199991703033,25.0,16.0,23.0,90.6166000366211
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,1.09369766712189,5.0,24.0,1.24000000953674,12.0,1.48300004005432,1.0,2.0,1.04579997062683,11.0,0.0,4.0,55.2911987304688
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.123763240873814,0.0,12.0,1.46000003814697,0.0,0.122000001370907,1.0,0.0,0.351799994707108,6.0,0.0,3.0,26.6289005279541
-InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,1.09683728218079,6.0,30.0,2.00999999046326,9.0,1.66700005531311,5.0,2.0,1.04729998111725,15.0,6.0,7.0,58.7990989685059
-InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,5.24043655395508,19.0,68.0,3.44000005722046,26.0,7.35599994659424,0.0,7.0,-2.28920006752014,25.0,0.0,3.0,92.5029983520508
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,13.5048904418945,1.0,14.0,1.24000000953674,3.0,3.16300010681152,0.0,0.0,3.67490005493164,14.0,6.0,9.0,30.9638004302979
-InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,4.39489316940308,4.0,36.0,2.45000004768372,5.0,2.98200011253357,3.0,0.0,2.09640002250671,23.0,12.0,8.0,91.6961975097656
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,8.514723777771,3.0,23.0,1.89999997615814,5.0,3.40700006484985,0.0,2.0,2.91799998283386,17.0,6.0,6.0,71.6529998779297
-InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,1.99261450767517,7.0,41.0,2.23000001907349,10.0,2.33400011062622,1.0,2.0,1.41159999370575,19.0,6.0,11.0,84.7276992797852
-InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,12.7677583694458,10.0,57.0,3.32999992370605,11.0,4.08099985122681,1.0,4.0,3.5731999874115,37.0,18.0,13.0,137.883895874023
-InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,9.87279224395752,7.0,55.0,3.54999995231628,4.0,4.75299978256226,0.0,3.0,3.1421000957489,27.0,6.0,6.0,103.717498779297
-InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.969437181949615,4.0,37.0,2.33999991416931,5.0,0.953000009059906,3.0,0.0,0.984600007534027,24.0,12.0,16.0,93.0679016113281
-InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.937023997306824,3.0,24.0,2.11999988555908,4.0,0.728999972343445,1.0,2.0,0.967999994754791,14.0,6.0,11.0,58.4878005981445
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,3.32734084129333,2.0,24.0,1.89999997615814,6.0,2.31599998474121,1.0,0.0,1.82410001754761,14.0,6.0,10.0,62.086799621582
-InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.141300812363625,3.0,32.0,2.67000007629395,0.0,1.06400001049042,1.0,0.0,0.375900000333786,19.0,12.0,13.0,72.0883026123047
-InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,2.64420127868652,7.0,38.0,2.55999994277954,9.0,2.18099999427795,0.0,2.0,1.62609994411469,18.0,6.0,9.0,77.1585006713867
-InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.31360000371933,3.0,28.0,2.11999988555908,4.0,0.867999970912933,2.0,2.0,-0.560000002384186,14.0,6.0,11.0,58.6713981628418
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.808021187782288,1.0,11.0,1.35000002384186,7.0,0.772000014781952,1.0,3.0,0.898899972438812,6.0,0.0,3.0,27.6229991912842
-InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,8.22198295593262,7.0,34.0,1.89999997615814,12.0,3.48799991607666,0.0,2.0,2.86739993095398,20.0,6.0,13.0,84.4343032836914
-InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,3.01057195663452,2.0,33.0,1.35000002384186,1.0,-1.72200000286102,4.0,0.0,-1.73510003089905,18.0,0.0,4.0,51.6804008483887
-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%29,0.004802490118891,8.0,39.0,2.23000001907349,15.0,-0.0930000022053719,3.0,4.0,-0.069300003349781,21.0,6.0,6.0,77.7021026611328
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,1.57904350757599,8.0,35.0,2.23000001907349,13.0,1.39100003242493,1.0,4.0,-1.25660002231598,12.0,0.0,0.0,50.2545013427734
-InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,2.79157257080078,3.0,103.0,3.88000011444092,2.0,2.33299994468689,7.0,0.0,-1.67079997062683,53.0,0.0,8.0,180.300003051758
-InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,11.5600004196167,14.0,86.0,4.53999996185303,16.0,10.8859996795654,0.0,13.0,3.40000009536743,35.0,6.0,10.0,138.708999633789
-InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,6.08510208129883,7.0,39.0,1.46000003814697,9.0,2.89400005340576,2.0,2.0,2.46679997444153,18.0,0.0,5.0,76.4418029785156
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.636165738105774,0.0,15.0,2.00999999046326,0.0,0.574999988079071,0.0,0.0,0.797599971294403,12.0,6.0,11.0,39.7487983703613
-InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,6.10781812667847,1.0,25.0,1.67999994754791,0.0,1.7940000295639,3.0,0.0,2.47140002250671,17.0,6.0,10.0,68.2593994140625
-InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,3.33573698997498,4.0,42.0,2.55999994277954,8.0,2.36800003051758,3.0,5.0,1.8264000415802,21.0,6.0,10.0,87.1532974243164
-InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,6.40596103668213,2.0,29.0,2.33999991416931,5.0,2.32599997520447,1.0,0.0,2.53099989891052,14.0,6.0,10.0,58.3736991882324
-InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,11.2540121078491,8.0,52.0,3.66000008583069,10.0,3.33999991416931,0.0,4.0,3.35470008850098,32.0,18.0,13.0,129.120407104492
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.254722088575363,2.0,13.0,1.12999999523163,7.0,-0.551999986171722,2.0,2.0,-0.504700005054474,6.0,0.0,4.0,24.5312995910645
-InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,7.23018312454224,8.0,37.0,2.11999988555908,10.0,4.86399984359741,0.0,3.0,2.68889999389648,18.0,6.0,10.0,92.0572967529297
-InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,1.8722448348999,4.0,18.0,1.01999998092651,10.0,-2.67899990081787,4.0,2.0,-1.36829996109009,9.0,0.0,4.0,30.781099319458
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.68238878250122,1.0,26.0,2.33999991416931,4.0,2.21499991416931,2.0,3.0,1.63779997825623,12.0,6.0,8.0,52.0735015869141
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.391352891922,1.0,18.0,1.57000005245209,2.0,1.48099994659424,2.0,0.0,-1.54639995098114,11.0,6.0,11.0,11.3299999237061
-InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,5.09766101837158,3.0,26.0,2.11999988555908,4.0,1.17200005054474,0.0,0.0,2.25780010223389,19.0,12.0,16.0,79.9912033081055
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,0.0,43.0,3.32999992370605,0.0,12.1859998703003,0.0,0.0,,18.0,18.0,6.0,
-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%2C1-4H3,6.33327579498291,4.0,46.0,3.22000002861023,2.0,3.56800007820129,0.0,0.0,2.51659989356995,22.0,6.0,6.0,83.3276977539062
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,9.95907402038574,5.0,24.0,1.46000003814697,12.0,1.54799997806549,0.0,0.0,3.15580010414124,11.0,0.0,3.0,69.2407989501953
-InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,3.44325137138367,3.0,34.0,2.33999991416931,5.0,2.0460000038147,6.0,0.0,1.8555999994278,16.0,6.0,11.0,67.7108001708984
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.07391774654388,2.0,19.0,1.57000005245209,2.0,1.31900000572205,2.0,0.0,-1.03629994392395,13.0,6.0,13.0,14.3271999359131
-InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,4.38023042678833,6.0,37.0,2.45000004768372,6.0,1.74500000476837,1.0,3.0,2.0929000377655,20.0,6.0,6.0,83.6129989624023
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.00400400161743,0.0,6.0,1.57000005245209,3.0,1.54900002479553,0.0,2.0,1.00199997425079,2.0,0.0,2.0,14.7774000167847
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.00217155995778739,1.0,20.0,2.23000001907349,3.0,4.55900001525879,0.0,0.0,-0.0465999990701675,14.0,10.0,13.0,2.88579988479614
-InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.266359210014343,3.0,24.0,1.78999996185303,4.0,3.0,2.0,0.0,0.516099989414215,16.0,6.0,14.0,18.7709999084473
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,13.0725631713867,0.0,12.0,1.46000003814697,0.0,4.27799987792969,0.0,0.0,3.61560010910034,12.0,6.0,6.0,59.2529983520508
-InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,2.77222490310669,10.0,43.0,1.35000002384186,7.0,0.97000002861023,2.0,0.0,1.66499996185303,32.0,12.0,24.0,95.3277969360352
-InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,15.3914985656738,8.0,50.0,3.10999989509583,7.0,4.05800008773804,0.0,3.0,3.92319989204407,33.0,12.0,13.0,119.27449798584
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,4.58302450180054,0.0,12.0,1.89999997615814,0.0,1.97000002861023,0.0,0.0,2.14079999923706,8.0,6.0,6.0,40.3881988525391
-InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,2.44296908378601,1.0,18.0,1.46000003814697,2.0,2.6949999332428,1.0,0.0,1.56299996376038,10.0,5.0,8.0,62.492000579834
-InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,3.9338755607605,7.0,43.0,2.77999997138977,8.0,2.60599994659424,0.0,3.0,1.98339998722076,28.0,16.0,18.0,106.148002624512
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,5.01894426345825,0.0,20.0,2.00999999046326,0.0,1.26199996471405,1.0,0.0,-2.24029994010925,7.0,0.0,0.0,22.17799949646
-InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.52301824092865,3.0,24.0,1.46000003814697,6.0,-1.09800004959106,3.0,0.0,-0.723200023174286,14.0,6.0,13.0,53.6848983764648
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,1.07039713859558,4.0,24.0,2.11999988555908,4.0,0.523999989032745,0.0,0.0,1.03460001945496,14.0,6.0,12.0,52.4924011230469
-InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.349281013011932,6.0,38.0,1.67999994754791,7.0,4.98600006103516,1.0,0.0,0.591000020503998,29.0,12.0,22.0,39.1697998046875
-InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,10.9322805404663,9.0,56.0,3.88000011444092,6.0,3.38899993896484,0.0,3.0,3.30640006065369,30.0,18.0,13.0,126.307197570801
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.479002416133881,1.0,16.0,1.46000003814697,2.0,1.84500002861023,1.0,0.0,0.692099988460541,12.0,6.0,10.0,18.3390998840332
-InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.080655999481678,9.0,46.0,1.89999997615814,8.0,-0.254999995231628,2.0,0.0,0.284000009298325,29.0,12.0,15.0,99.480598449707
-InChI%3D1S%2FCClN%2Fc2-1-3,0.38502025604248,0.0,3.0,1.35000002384186,3.0,0.426999986171722,0.0,0.0,0.620500028133392,2.0,0.0,2.0,12.7918996810913
-InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,2.66864895820618,3.0,34.0,2.45000004768372,2.0,2.89199995994568,0.0,0.0,1.63359999656677,23.0,6.0,12.0,36.8516998291016
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,3.66837406158447,1.0,16.0,2.33999991416931,2.0,2.93700003623962,0.0,2.0,1.91530001163483,8.0,6.0,8.0,39.8829002380371
-InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,1.27396368980408,1.0,24.0,2.55999994277954,0.0,1.432000041008,0.0,0.0,1.12870001792908,15.0,12.0,13.0,63.148998260498
-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%29,0.836676061153412,5.0,35.0,2.11999988555908,5.0,3.28500008583069,3.0,3.0,0.914699971675873,19.0,6.0,8.0,74.9352035522461
-InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,2.78889989852905,3.0,25.0,1.78999996185303,7.0,1.4210000038147,1.0,0.0,1.66999995708466,15.0,6.0,11.0,63.7058982849121
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.430729687213898,1.0,31.0,2.45000004768372,3.0,3.21099996566772,1.0,3.0,0.656300008296967,11.0,0.0,0.0,44.9238014221191
-InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,13.7522306442261,6.0,29.0,1.46000003814697,9.0,4.17500019073486,0.0,2.0,3.70840001106262,18.0,6.0,11.0,79.4259033203125
-InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,5.93701934814453,5.0,39.0,2.67000007629395,4.0,3.55100011825562,2.0,3.0,2.43659996986389,24.0,12.0,16.0,89.8522033691406
-InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,2.27557229995728,4.0,30.0,2.23000001907349,6.0,1.90699994564056,2.0,0.0,1.50849997997284,22.0,12.0,18.0,80.7099990844727
-InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,3.92634224891663,4.0,39.0,1.89999997615814,5.0,1.98599994182587,4.0,2.0,1.9815000295639,16.0,0.0,4.0,67.3699035644531
-InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.750648975372314,7.0,41.0,2.55999994277954,12.0,0.82099997997284,0.0,3.0,0.866400003433228,20.0,6.0,9.0,79.3767013549805
-InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.163296803832054,4.0,31.0,2.11999988555908,5.0,1.4099999666214,1.0,0.0,0.404100000858307,16.0,6.0,13.0,66.2997970581055
-InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,5.05395364761353,5.0,37.0,2.11999988555908,7.0,2.49900007247925,1.0,0.0,2.24810004234314,18.0,6.0,11.0,76.4582977294922
-InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.12936091423035,6.0,45.0,3.0,6.0,2.70199990272522,2.0,4.0,1.76900005340576,26.0,12.0,6.0,105.415496826172
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.15303659439087,6.0,35.0,2.11999988555908,6.0,2.6470000743866,1.0,3.0,2.0378999710083,25.0,12.0,14.0,85.4498977661133
-InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,2.88490223884583,2.0,22.0,2.00999999046326,5.0,2.10400009155273,1.0,3.0,1.6985000371933,13.0,6.0,9.0,58.6402015686035
-InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,7.49719142913818,9.0,48.0,2.67000007629395,8.0,3.72699999809265,0.0,2.0,2.73810005187988,30.0,12.0,12.0,107.731903076172
-InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,1.54604351520538,4.0,38.0,2.23000001907349,4.0,2.58200001716614,3.0,4.0,-1.24339997768402,15.0,0.0,4.0,55.0186004638672
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,17.085823059082,12.0,41.0,1.35000002384186,19.0,4.97800016403198,0.0,2.0,4.13350009918213,18.0,0.0,4.0,95.0817031860352
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,5.79461193084717,6.0,32.0,1.89999997615814,16.0,3.82399988174438,0.0,3.0,2.40720009803772,15.0,0.0,3.0,75.6871032714844
-InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,4.83911991119385,2.0,28.0,2.33999991416931,0.0,4.48199987411499,0.0,0.0,2.19980001449585,22.0,18.0,18.0,86.3010025024414
-InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.83192640542984,6.0,41.0,1.57000005245209,7.0,2.01900005340576,1.0,3.0,-0.91210001707077,23.0,6.0,17.0,50.2018013000488
-InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,3.43472099304199,7.0,46.0,3.22000002861023,4.0,7.31300020217896,0.0,2.0,1.8532999753952,28.0,12.0,13.0,54.2809982299805
-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%2C1-3H3,3.61190032958984,6.0,47.0,2.67000007629395,9.0,2.48300004005432,3.0,5.0,1.90050005912781,22.0,6.0,6.0,90.4414978027344
-InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.765975058078766,3.0,34.0,2.00999999046326,0.0,0.446000009775162,2.0,0.0,0.875199973583221,21.0,6.0,6.0,76.8093032836914
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,2.56128025054932,5.0,29.0,1.57000005245209,7.0,3.59200000762939,0.0,0.0,1.6003999710083,17.0,6.0,14.0,38.7808990478516
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0965966433286667,5.0,35.0,2.33999991416931,8.0,2.97699999809265,0.0,2.0,-0.310799986124039,14.0,0.0,3.0,53.1730003356934
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.31604099273682,0.0,5.0,1.24000000953674,3.0,2.41199994087219,0.0,0.0,1.82099997997284,3.0,0.0,0.0,24.172700881958
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,6.71120834350586,1.0,14.0,1.57000005245209,3.0,2.19600009918213,0.0,0.0,2.59060001373291,11.0,6.0,6.0,53.1637001037598
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,4.41924476623535,10.0,39.0,1.35000002384186,21.0,2.70099997520447,0.0,2.0,2.10220003128052,20.0,0.0,6.0,86.9989013671875
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.430204808712006,2.0,19.0,2.00999999046326,4.0,1.22899997234344,1.0,0.0,0.655900001525879,11.0,6.0,10.0,43.3296012878418
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.6153359413147,0.0,5.0,1.24000000953674,3.0,2.07399988174438,0.0,0.0,1.6172000169754,3.0,0.0,0.0,21.364200592041
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.02333450317383,3.0,33.0,2.00999999046326,4.0,-0.734000027179718,2.0,0.0,-1.01160001754761,20.0,12.0,17.0,78.3058013916016
-InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,12.4693737030029,8.0,41.0,2.00999999046326,4.0,4.32100009918213,0.0,3.0,3.53119993209839,25.0,6.0,10.0,90.7730026245117
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,17.3339004516602,0.0,18.0,1.46000003814697,0.0,3.83400011062622,0.0,0.0,4.16340017318726,12.0,0.0,0.0,54.0810012817383
-InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.698060274124146,3.0,44.0,2.67000007629395,3.0,3.50999999046326,1.0,0.0,0.835500001907349,25.0,6.0,6.0,88.7225036621094
-InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.0813390389084816,4.0,24.0,1.46000003814697,14.0,-0.00499999988824129,2.0,3.0,-0.285199999809265,13.0,0.0,11.0,46.6750984191895
-InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,4.85585308074951,2.0,33.0,2.89000010490417,3.0,3.09200000762939,2.0,3.0,2.20359992980957,18.0,12.0,7.0,76.3070983886719
-InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.221370249986649,2.0,33.0,1.78999996185303,4.0,2.71000003814697,3.0,3.0,0.470499992370605,15.0,0.0,7.0,59.4832000732422
-InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,13.3582935333252,7.0,47.0,3.22000002861023,6.0,4.24399995803833,0.0,2.0,3.65490007400513,30.0,12.0,13.0,123.634902954102
-InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0331239998340607,8.0,41.0,1.67999994754791,7.0,4.6729998588562,1.0,3.0,-0.181999996304512,24.0,6.0,14.0,46.3712997436523
-InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,3.32187080383301,5.0,31.0,1.78999996185303,8.0,1.54499995708466,0.0,0.0,1.82260000705719,20.0,6.0,11.0,81.9688034057617
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.127020955085754,0.0,15.0,1.89999997615814,0.0,0.243000000715256,2.0,0.0,-0.356400012969971,8.0,6.0,8.0,36.1110992431641
-InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,1.99515628814697,4.0,27.0,2.00999999046326,6.0,1.14199995994568,0.0,2.0,1.41250002384186,18.0,6.0,9.0,70.4076995849609
-InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.810360014438629,5.0,38.0,2.33999991416931,6.0,0.0769999995827675,0.0,2.0,0.900200009346008,21.0,6.0,13.0,76.3840026855469
-InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.339073300361633,2.0,36.0,2.45000004768372,3.0,3.8840000629425,2.0,0.0,0.582300007343292,20.0,6.0,10.0,76.3860015869141
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,3.00363564491272,0.0,19.0,2.23000001907349,0.0,1.73000001907349,1.0,0.0,1.73310005664825,9.0,6.0,7.0,41.125301361084
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.405641615390778,0.0,27.0,2.55999994277954,0.0,-0.0230000000447035,2.0,0.0,-0.636900007724762,18.0,14.0,16.0,72.4266967773438
-InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.692390382289886,4.0,25.0,1.89999997615814,7.0,0.83899998664856,0.0,0.0,0.832099974155426,14.0,6.0,11.0,60.7728004455566
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.00504099996760488,2.0,26.0,1.89999997615814,4.0,1.24000000953674,0.0,2.0,-0.0710000023245811,12.0,0.0,3.0,38.7957992553711
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,4.32681608200073,0.0,24.0,2.11999988555908,0.0,0.736000001430511,0.0,0.0,-2.08010005950928,8.0,0.0,0.0,29.5526008605957
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.75616073608398,1.0,8.0,1.24000000953674,6.0,2.57599997520447,0.0,2.0,2.39919996261597,5.0,0.0,0.0,30.7637996673584
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.946145296096802,3.0,20.0,1.46000003814697,10.0,1.63300001621246,1.0,0.0,0.972699999809265,9.0,0.0,6.0,40.3573989868164
-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%2C1-3H3,2.34794330596924,5.0,42.0,2.33999991416931,8.0,2.32299995422363,3.0,4.0,1.53229999542236,21.0,6.0,7.0,82.8514022827148
-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%2C1-2H3,11.8122816085815,7.0,47.0,3.22000002861023,6.0,3.89199995994568,2.0,2.0,3.4368999004364,30.0,12.0,13.0,118.437103271484
-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%2C1-2H3,0.00866760965436697,5.0,33.0,1.57000005245209,8.0,3.60999989509583,2.0,0.0,0.0930999964475632,20.0,6.0,11.0,55.1116981506348
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,3.98361682891846,7.0,37.0,2.33999991416931,14.0,2.88199996948242,0.0,3.0,1.99590003490448,13.0,0.0,3.0,63.1865997314453
-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%2C1-3H3,7.99701833724976,7.0,43.0,2.11999988555908,4.0,3.79699993133545,0.0,3.0,2.82789993286133,27.0,6.0,11.0,89.127700805664
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,1.27938723564148,3.0,18.0,1.12999999523163,3.0,-0.0240000002086163,0.0,0.0,-1.1311000585556,15.0,6.0,15.0,22.3526000976562
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.06750226020813,4.0,18.0,1.12999999523163,11.0,1.20700001716614,0.0,2.0,1.03320002555847,10.0,0.0,7.0,42.2757987976074
-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%29,9.34219264984131,8.0,56.0,3.10999989509583,7.0,10.9490003585815,1.0,5.0,3.05649995803833,37.0,12.0,25.0,74.0213012695312
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,10.1531448364258,0.0,4.0,1.01999998092651,0.0,0.0,0.0,0.0,-3.18639993667603,6.0,0.0,0.0,27.3439998626709
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.30493116378784,1.0,9.0,1.57000005245209,5.0,2.09899997711182,0.0,3.0,1.51820003986359,4.0,0.0,2.0,25.2765998840332
-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%29,0.00116281001828611,8.0,137.0,5.19999980926514,4.0,2.40199995040894,3.0,0.0,-0.0340999998152256,70.0,0.0,4.0,229.431701660156
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,2.58309173583984,3.0,21.0,1.24000000953674,2.0,3.10800004005432,0.0,0.0,1.60720002651215,16.0,6.0,15.0,84.3436965942383
-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%2C1-4H3,0.0331604108214378,9.0,51.0,2.77999997138977,8.0,3.06900000572205,0.0,4.0,0.182099997997284,22.0,0.0,3.0,89.3193969726562
-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%2C1-7H3,4.82988548278809,11.0,56.0,3.22000002861023,22.0,5.90500020980835,0.0,12.0,2.19770002365112,21.0,0.0,7.0,92.6307983398438
-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%29,0.81396484375,3.0,24.0,2.00999999046326,6.0,0.754000008106232,1.0,0.0,0.902199983596802,13.0,6.0,10.0,56.3357009887695
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.15111446380615,0.0,5.0,1.35000002384186,2.0,1.51900005340576,0.0,0.0,1.07290005683899,2.0,0.0,0.0,16.4382991790771
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,7.48186588287354,5.0,28.0,1.57000005245209,10.0,3.21900010108948,3.0,2.0,2.73530006408691,19.0,6.0,13.0,80.5628967285156
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,3.00363564491272,0.0,19.0,2.23000001907349,0.0,1.30799996852875,1.0,0.0,1.73310005664825,9.0,6.0,7.0,41.125301361084
-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%2C1-5H3,5.4256386756897,4.0,42.0,2.33999991416931,4.0,4.80800008773804,1.0,3.0,2.32929992675781,23.0,6.0,12.0,90.2550964355469
-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%2C22H2,9.71070289611816,4.0,34.0,1.24000000953674,6.0,2.29099988937378,2.0,0.0,3.11619997024536,27.0,6.0,8.0,87.4201965332031
-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%29,24.0933723449707,8.0,41.0,1.67999994754791,11.0,3.74399995803833,2.0,2.0,4.90850019454956,33.0,12.0,19.0,100.75700378418
-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%29,22.7433605194092,20.0,66.0,2.67000007629395,25.0,4.17799997329712,7.0,8.0,-4.76900005340576,24.0,0.0,4.0,79.4873962402344
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,1.26202750205994,0.0,19.0,1.89999997615814,0.0,0.822000026702881,1.0,0.0,-1.12339997291565,8.0,0.0,3.0,26.2858009338379
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,10.2886981964111,4.0,23.0,1.24000000953674,7.0,3.3289999961853,0.0,0.0,3.20760011672974,16.0,6.0,11.0,70.8383026123047
-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%2C1-2H3,0.58125376701355,4.0,35.0,1.35000002384186,5.0,2.52500009536743,2.0,0.0,0.762399971485138,24.0,6.0,15.0,83.2827987670898
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.139875993132591,0.0,22.0,1.46000003814697,0.0,-0.582000017166138,0.0,0.0,-0.374000012874603,12.0,0.0,8.0,47.146598815918
-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%29,3.41030097007751,3.0,26.0,2.11999988555908,7.0,2.32800006866455,1.0,3.0,1.84669995307922,14.0,6.0,10.0,60.0227012634277
-InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,7.66016340255737,6.0,32.0,2.33999991416931,9.0,1.98500001430511,0.0,2.0,2.76769995689392,16.0,6.0,6.0,74.3812026977539
-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%2C1-2H3,1.54380619525909,9.0,36.0,2.33999991416931,9.0,1.49500000476837,0.0,2.0,1.24249994754791,20.0,6.0,12.0,71.9337005615234
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,2.74631190299988,3.0,21.0,0.469999998807907,3.0,0.699000000953674,0.0,0.0,-1.65719997882843,15.0,0.0,4.0,28.8591003417969
-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%29,0.00383161008358002,1.0,27.0,2.11999988555908,0.0,0.776000022888184,3.0,0.0,-0.0619000010192394,16.0,6.0,8.0,62.8261985778809
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.283662766218185,5.0,27.0,1.46000003814697,14.0,0.953999996185303,1.0,2.0,0.532599985599518,13.0,0.0,9.0,53.7678985595703
-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%29,6.1931300163269,6.0,36.0,1.67999994754791,8.0,1.15400004386902,2.0,0.0,2.48860001564026,22.0,6.0,18.0,90.0426025390625
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.781632781028748,0.0,4.0,1.46000003814697,1.0,0.0209999997168779,0.0,0.0,-0.884100019931793,1.0,0.0,1.0,6.30700016021729
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,13.6434192657471,8.0,36.0,1.78999996185303,15.0,4.50099992752075,0.0,2.0,3.69370007514954,14.0,0.0,4.0,76.9517974853516
-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%2C1-2H3,0.86694723367691,12.0,50.0,2.55999994277954,8.0,1.82599997520447,0.0,8.0,0.931100010871887,26.0,6.0,17.0,70.4521026611328
-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%2C1-3H3,16.7772159576416,3.0,29.0,2.33999991416931,6.0,3.36500000953674,7.0,2.0,4.09600019454956,21.0,12.0,6.0,94.7104034423828
\ No newline at end of file
+SMILES,nAtomLC,ALogP,nRotB,MLogP,XLogP,nB,AMR,ALogp2,nAtomP,nAtom
+InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,0.0,1.80680000782013,3.0,2.11999988555908,1.83399999141693,22.0,86.92919921875,3.26452612876892,6.0,36.0
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,1.37639999389648,0.0,2.55999994277954,-0.225999996066093,15.0,61.7238006591797,1.89447700977325,2.0,36.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.0,4.09600019454956,3.0,2.33999991416931,3.36500000953674,21.0,94.7104034423828,16.7772159576416,6.0,29.0
+InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,12.0,1.67869997024536,10.0,2.45000004768372,0.966000020503998,32.0,124.218597412109,2.81803369522095,19.0,53.0
+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%2C3-4H2,7.0,2.72370004653931,3.0,1.67999994754791,2.76999998092651,19.0,77.7978973388672,7.41854190826416,5.0,27.0
+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%29,14.0,0.440600007772446,10.0,2.89000010490417,0.513999998569489,30.0,106.569602966309,0.19412836432457,5.0,62.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,5.0,1.09829998016357,3.0,1.78999996185303,1.59200000762939,13.0,53.1162986755371,1.20626294612885,7.0,19.0
+InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,0.523899972438812,5.0,2.11999988555908,1.64499998092651,26.0,82.3193969726562,0.27447122335434,11.0,40.0
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,4.0,2.60640001296997,7.0,1.89999997615814,6.03599977493286,29.0,36.2949981689453,6.79332113265991,13.0,40.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,3.0,1.61650002002716,2.0,2.45000004768372,2.64599990844727,11.0,52.4303016662598,2.61307215690613,9.0,23.0
+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,-0.770600020885468,16.0,3.66000008583069,7.65399980545044,28.0,106.09700012207,0.59382438659668,12.0,66.0
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,4.0,3.51950001716614,5.0,2.23000001907349,3.32200002670288,24.0,88.2409973144531,12.3868799209595,6.0,38.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,7.0,0.89980000257492,1.0,1.12999999523163,0.801999986171722,6.0,29.2457008361816,0.809640049934387,0.0,10.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,7.0,0.092399999499321,7.0,1.67999994754791,1.52100002765656,27.0,96.6485977172852,0.00853776000440121,17.0,46.0
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,5.0,-0.0520000010728836,6.0,3.0,0.96100002527237,26.0,97.663200378418,0.00270400010049343,8.0,46.0
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,9.0,1.4592000246048,7.0,1.67999994754791,4.32600021362305,18.0,41.8664016723633,2.12926459312439,14.0,32.0
+InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,7.0,3.78710007667542,6.0,2.23000001907349,4.20900011062622,28.0,88.0281982421875,14.3421268463135,6.0,41.0
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.0,-0.372999995946884,1.0,2.45000004768372,1.21099996566772,21.0,68.841796875,0.139128997921944,9.0,33.0
+InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,3.0,-0.606299996376038,3.0,2.23000001907349,0.982999980449677,20.0,69.1834030151367,0.367599695920944,14.0,34.0
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,-0.402099996805191,0.0,2.00999999046326,-0.5,15.0,32.0351982116699,0.161684408783913,11.0,22.0
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,6.0,0.24609999358654,2.0,1.24000000953674,-0.741999983787537,5.0,15.5367002487183,0.060565210878849,4.0,13.0
+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%2C1H3,7.0,2.66939997673035,5.0,2.67000007629395,1.82099997997284,22.0,90.053596496582,7.12569618225098,6.0,35.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,1.85249996185303,1.0,2.67000007629395,2.57100009918213,14.0,61.0769004821777,3.43175625801086,13.0,23.0
+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%29,5.0,1.13820004463196,3.0,2.23000001907349,1.33299994468689,11.0,46.1640014648438,1.29549920558929,6.0,21.0
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,6.0,1.94060003757477,3.0,1.78999996185303,2.59899997711182,15.0,49.0110015869141,3.76592826843262,9.0,32.0
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.0,2.2121000289917,3.0,2.23000001907349,3.38800001144409,15.0,39.7386016845703,4.89338636398315,10.0,30.0
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,10.0,3.57340002059937,6.0,3.32999992370605,4.36899995803833,28.0,114.379302978516,12.7691879272461,19.0,55.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,-1.55309998989105,0.0,1.78999996185303,0.180000007152557,9.0,39.6609001159668,2.4121196269989,9.0,17.0
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,8.0,1.78460001945496,5.0,2.33999991416931,1.98199999332428,21.0,82.2531967163086,3.18479704856873,7.0,40.0
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,15.0,-1.51010000705719,7.0,1.35000002384186,-3.08800005912781,14.0,47.9440994262695,2.28040194511414,6.0,29.0
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,8.0,-0.740000009536743,3.0,1.57000005245209,-0.231000006198883,15.0,57.7993011474609,0.547599971294403,14.0,25.0
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,3.0,1.60029995441437,3.0,2.33999991416931,1.88699996471405,28.0,106.464797973633,2.56096005439758,11.0,39.0
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,3.0,-1.34529995918274,1.0,1.57000005245209,-0.958999991416931,9.0,31.4822998046875,1.80983209609985,9.0,14.0
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,14.0,0.144099995493889,5.0,1.46000003814697,0.096000000834465,13.0,51.5987014770508,0.02076480910182,10.0,28.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,6.0,0.914099991321564,1.0,1.67999994754791,0.39300000667572,5.0,21.6485004425049,0.835578799247742,5.0,12.0
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.0,2.04679989814758,5.0,3.22000002861023,3.21099996566772,31.0,116.319297790527,4.18939018249512,13.0,46.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,10.0,1.70640003681183,10.0,2.23000001907349,5.99100017547607,32.0,48.3504981994629,2.91180086135864,19.0,46.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,19.0,1.96410000324249,11.0,1.57000005245209,2.00699996948242,18.0,77.2726974487305,3.85768890380859,4.0,38.0
+InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,7.0,2.5239999294281,9.0,2.33999991416931,5.29500007629395,39.0,67.4766006469727,6.37057590484619,22.0,53.0
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,8.0,-0.924499988555908,7.0,1.78999996185303,-0.159999996423721,28.0,96.6369018554688,0.854700267314911,23.0,44.0
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,8.0,0.916499972343445,4.0,2.33999991416931,1.86800003051758,14.0,63.097900390625,0.839972257614136,9.0,28.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,5.0,1.17599999904633,3.0,2.00999999046326,1.19599997997284,13.0,52.6820983886719,1.38297605514526,7.0,22.0
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,3.0,-0.419200003147125,3.0,1.46000003814697,0.017000000923872,12.0,23.6714992523193,0.175728633999825,2.0,21.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,1.49279999732971,2.0,2.67000007629395,1.89400005340576,14.0,63.867000579834,2.2284517288208,13.0,24.0
+InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,5.0,1.15470004081726,5.0,2.33999991416931,1.23099994659424,23.0,79.899299621582,1.33333206176758,7.0,37.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,10.0,1.70640003681183,10.0,2.23000001907349,5.99100017547607,32.0,48.3504981994629,2.91180086135864,19.0,46.0
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,10.0,-0.0895000025629997,7.0,2.55999994277954,2.32999992370605,20.0,84.361099243164,0.00801024958491325,9.0,41.0
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,4.0,2.9186999797821,5.0,3.44000005722046,4.89300012588501,23.0,98.17919921875,8.51880931854248,6.0,55.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,6.0,1.18340003490448,3.0,1.67999994754791,0.544000029563904,16.0,60.3378982543945,1.40043556690216,4.0,33.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,14.0,3.03049993515015,9.0,1.67999994754791,4.16699981689453,13.0,72.6323013305664,9.18393039703369,4.0,33.0
+InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,10.0,3.18370008468628,7.0,3.44000005722046,4.5460000038147,27.0,111.549301147461,10.1359453201294,18.0,54.0
+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%29,0.0,-0.634299993515015,2.0,2.45000004768372,0.757000029087067,16.0,69.2856979370117,0.402336478233337,15.0,27.0
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,17.0,-4.31040000915527,14.0,2.77999997138977,4.0939998626709,24.0,75.2729034423828,18.5795478820801,3.0,58.0
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,7.0,1.38069999217987,7.0,1.78999996185303,2.46000003814697,19.0,79.1855010986328,1.90633249282837,12.0,39.0
+InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,8.0,2.12649989128113,7.0,2.89000010490417,2.63499999046326,24.0,95.3197021484375,4.52200222015381,12.0,42.0
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.0,1.26979994773865,7.0,1.67999994754791,2.20700001716614,18.0,72.6631011962891,1.61239206790924,12.0,35.0
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,13.0,-0.0271000005304813,7.0,2.00999999046326,1.29100000858307,12.0,49.7907981872559,0.00073441001586616,4.0,33.0
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,4.0,-0.706900000572205,7.0,1.78999996185303,0.526000022888184,17.0,16.86669921875,0.499707609415054,11.0,31.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,1.90939998626709,0.0,1.89999997615814,1.20200002193451,11.0,52.7841987609863,3.64580845832825,7.0,17.0
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.0,2.16599988937378,0.0,1.35000002384186,0.83899998664856,21.0,76.9888000488281,4.69155597686768,4.0,25.0
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,7.0,-0.492300003767014,7.0,2.11999988555908,-0.727999985218048,30.0,102.546501159668,0.242359295487404,22.0,46.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,9.0,0.783999979496002,9.0,1.89999997615814,2.65799999237061,25.0,91.6577987670898,0.6146559715271,5.0,52.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,12.0,1.48800003528595,4.0,1.67999994754791,2.26799988746643,11.0,50.0533981323242,2.21414399147034,6.0,26.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,3.0,1.30490005016327,2.0,1.78999996185303,0.728999972343445,18.0,53.0139007568359,1.70276403427124,9.0,34.0
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,4.0,-0.840699970722198,0.0,1.01999998092651,0.0520000010728836,3.0,2.88579988479614,0.70677649974823,4.0,4.0
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,5.0,0.80680000782013,6.0,2.23000001907349,6.89300012588501,21.0,46.3053016662598,0.650926232337952,13.0,42.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,8.0,2.28909993171692,6.0,1.01999998092651,1.46399998664856,16.0,70.3099975585938,5.2399787902832,4.0,29.0
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,2.0,-0.790499985218048,2.0,2.00999999046326,0.80400002002716,11.0,47.7925987243652,0.624890267848969,9.0,22.0
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,6.0,-1.40810000896454,2.0,1.46000003814697,-1.87999999523163,5.0,20.5160999298096,1.98274564743042,0.0,14.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,2.78430008888245,1.0,2.67000007629395,3.44000005722046,14.0,64.1875991821289,7.75232648849487,12.0,22.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,1.60210001468658,0.0,1.57000005245209,0.778999984264374,9.0,45.986198425293,2.56672430038452,3.0,19.0
+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%2C1-2H3,10.0,3.3092999458313,10.0,3.54999995231628,3.71700000762939,35.0,131.053497314453,10.9514665603638,13.0,56.0
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,5.0,1.26779997348785,5.0,3.10999989509583,3.66799998283386,25.0,95.4693984985352,1.60731685161591,10.0,44.0
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,7.0,5.16009998321533,7.0,3.32999992370605,6.42500019073486,31.0,116.032600402832,26.6266326904297,12.0,51.0
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,3.0,1.49660003185272,1.0,2.00999999046326,1.35000002384186,16.0,62.3646011352539,2.23981165885925,13.0,20.0
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,7.0,3.06769990921021,4.0,1.46000003814697,4.02799987792969,16.0,74.8251037597656,9.41078281402588,11.0,24.0
+InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,12.0,3.56259989738464,5.0,1.57000005245209,3.20499992370605,19.0,83.4717025756836,12.6921186447144,11.0,32.0
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,1.0,2.77999997138977,7.29199981689453,13.0,0.0,0.0,12.0,22.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,3.0,2.96280002593994,2.0,2.00999999046326,2.80200004577637,20.0,88.0734024047852,8.77818393707275,15.0,25.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,-0.884400010108948,0.0,1.24000000953674,0.347000002861023,6.0,18.7336006164551,0.782163381576538,5.0,12.0
+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%2C1-4H3,2.0,-0.0593000017106533,1.0,1.89999997615814,0.105999998748302,8.0,38.8675994873047,0.00351649010553956,8.0,16.0
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,5.0,2.56389999389648,3.0,2.67000007629395,2.43300008773804,22.0,93.1490020751953,6.57358312606812,12.0,44.0
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,18.0,1.00569999217987,8.0,1.67999994754791,1.07700002193451,17.0,69.9196014404297,1.01143252849579,10.0,37.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,0.548799991607666,2.0,1.57000005245209,2.68199992179871,13.0,11.273699760437,0.301181435585022,12.0,19.0
+InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,2.0,2.34859991073608,2.0,2.11999988555908,2.18799996376038,19.0,71.6328964233398,5.51592206954956,12.0,27.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,1.03460001945496,4.0,2.11999988555908,0.94599997997284,14.0,52.4924011230469,1.07039713859558,12.0,24.0
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,4.0,0.97630000114441,5.0,3.0,3.19700002670288,26.0,87.4697036743164,0.953161716461182,7.0,49.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,7.0,-0.196199998259544,10.0,2.77999997138977,3.64599990844727,20.0,73.9672012329102,0.0384944416582584,12.0,42.0
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.0,1.78069996833801,1.0,2.45000004768372,3.44199991226196,9.0,44.0035018920898,3.17089247703552,6.0,21.0
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,12.0,3.20600008964539,8.0,2.00999999046326,3.19300007820129,24.0,99.8277969360352,10.2784357070923,11.0,40.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,2.68379998207092,0.0,1.46000003814697,3.61999988555908,12.0,56.1422996520996,7.20278263092041,7.0,13.0
+InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,12.0,1.0974999666214,11.0,2.89000010490417,7.46600008010864,26.0,95.372200012207,1.20450627803802,15.0,48.0
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,10.0,1.31169998645782,6.0,3.0,2.8840000629425,21.0,86.7435989379883,1.72055685520172,11.0,41.0
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,4.0,1.21010005474091,6.0,3.10999989509583,1.99100005626678,29.0,114.407402038574,1.46434199810028,19.0,49.0
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,10.0,1.38269996643066,7.0,2.67000007629395,2.08100008964539,19.0,82.6396026611328,1.91185927391052,9.0,41.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,13.0,2.87529993057251,5.0,0.910000026226044,2.26600003242493,12.0,58.2458992004395,8.26735019683838,5.0,20.0
+InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,6.0,2.19899988174438,7.0,3.10999989509583,6.86800003051758,31.0,59.9626998901367,4.83560085296631,13.0,47.0
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,6.0,1.11790001392365,3.0,2.00999999046326,2.11100006103516,22.0,82.7414016723633,1.24970042705536,15.0,34.0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,9.0,2.0171000957489,7.0,2.00999999046326,3.07500004768372,19.0,81.5680999755859,4.06869220733643,11.0,40.0
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,8.0,2.14450001716614,5.0,2.11999988555908,3.66199994087219,14.0,72.3348007202148,4.59888029098511,6.0,29.0
+InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,3.0,0.391799986362457,2.0,2.33999991416931,3.7739999294281,17.0,42.0199012756348,0.153507232666016,12.0,29.0
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,2.0,-0.600399971008301,4.0,2.77999997138977,1.85500001907349,29.0,96.1724014282227,0.360480159521103,10.0,50.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,-0.993799984455109,0.0,2.55999994277954,2.5699999332428,16.0,54.1688003540039,0.987638413906097,4.0,34.0
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,8.0,2.53690004348755,5.0,2.77999997138977,2.63299989700317,23.0,100.894401550293,6.43586158752441,6.0,38.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,14.0,0.470899999141693,6.0,1.46000003814697,0.0430000014603138,13.0,49.6941986083984,0.221746817231178,10.0,27.0
+InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,20.0,-3.40750002861023,15.0,2.55999994277954,4.69399976730347,19.0,61.4561996459961,11.6110563278198,4.0,51.0
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,4.0,3.76399993896484,5.0,3.22000002861023,2.9449999332428,23.0,86.4591979980469,14.1676959991455,4.0,46.0
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,10.0,0.368099987506866,10.0,2.67000007629395,3.58299994468689,28.0,95.7761993408203,0.135497614741325,14.0,47.0
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,7.0,0.809000015258789,8.0,1.78999996185303,0.513000011444092,28.0,98.4304962158203,0.654480993747711,23.0,42.0
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,7.0,-0.258599996566772,6.0,1.67999994754791,0.580999970436096,27.0,91.4300994873047,0.0668739601969719,19.0,45.0
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,4.0,-1.14709997177124,3.0,2.55999994277954,3.25600004196167,15.0,16.9465007781982,1.31583845615387,11.0,28.0
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,3.0,2.90359997749329,3.0,3.0,2.32299995422363,26.0,95.2941970825195,8.43089294433594,6.0,42.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,3.0,1.04019999504089,6.0,2.11999988555908,2.47099995613098,25.0,50.7649993896484,1.08201599121094,17.0,35.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,5.0,1.60689997673035,3.0,1.46000003814697,1.47000002861023,14.0,53.8456993103027,2.58212757110596,7.0,18.0
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.0,-1.75929999351501,2.0,1.46000003814697,-0.178000003099442,12.0,36.4584999084473,3.09513640403748,7.0,20.0
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,2.0,-0.228699997067451,1.0,1.89999997615814,0.497000008821487,10.0,40.5047988891602,0.0523036904633045,10.0,17.0
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,5.0,1.00969994068146,8.0,1.89999997615814,4.80200004577637,25.0,45.0452995300293,1.01949405670166,13.0,40.0
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,5.0,0.309899985790253,3.0,1.35000002384186,0.727999985218048,15.0,52.4916000366211,0.0960380136966705,8.0,20.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.575399994850159,0.0,1.89999997615814,0.901000022888184,8.0,39.2218017578125,0.33108514547348,7.0,14.0
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,6.0,3.35560011863708,0.0,1.24000000953674,4.80999994277954,5.0,59.7634010314941,11.2600517272949,2.0,6.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,5.0,1.3128000497818,4.0,2.45000004768372,1.34399998188019,16.0,58.9953002929688,1.72344386577606,6.0,29.0
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,3.0,-3.39549994468689,1.0,2.77999997138977,0.987999975681305,35.0,87.268798828125,11.5294198989868,15.0,55.0
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,6.0,0.24549999833107,2.0,1.24000000953674,-0.837999999523163,5.0,15.0614004135132,0.0602702498435974,4.0,13.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,12.0,0.376700013875961,7.0,2.11999988555908,2.28800010681152,11.0,52.271598815918,0.141902893781662,3.0,31.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,7.0,1.12249994277954,6.0,1.78999996185303,5.04899978637695,23.0,45.494800567627,1.2600063085556,13.0,39.0
+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,5.0,3.14249992370605,3.0,2.45000004768372,7.01999998092651,20.0,35.7430992126465,9.87530612945557,6.0,28.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,3.0,-0.758099973201752,1.0,1.89999997615814,0.444000005722046,17.0,62.8418006896973,0.574715614318848,13.0,28.0
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,4.0,3.67880010604858,7.0,3.66000008583069,4.44899988174438,28.0,113.098602294922,13.5335693359375,13.0,52.0
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,5.0,0.995999991893768,2.0,1.89999997615814,1.87199997901917,15.0,54.2915000915527,0.992016017436981,8.0,25.0
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,7.0,0.29449999332428,4.0,1.57000005245209,1.09300005435944,24.0,85.3779983520508,0.0867302492260933,16.0,39.0
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,6.0,0.328500002622604,4.0,2.23000001907349,1.37000000476837,13.0,51.1553993225098,0.107912249863148,10.0,25.0
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,5.0,3.29780006408691,0.0,1.12999999523163,2.72699999809265,4.0,22.2140007019043,10.8754844665527,0.0,5.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,6.0,1.98919999599457,3.0,1.89999997615814,2.04200005531311,16.0,57.8689002990723,3.95691657066345,10.0,27.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,13.0,0.920199990272522,8.0,1.78999996185303,2.62700009346008,12.0,60.9308013916016,0.846768021583557,3.0,32.0
+InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,2.0,1.23249995708466,1.0,2.11999988555908,0.736999988555908,20.0,62.2831001281738,1.51905620098114,8.0,28.0
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,10.0,-0.0861999988555908,3.0,1.24000000953674,0.314999997615814,9.0,41.1959991455078,0.0074304398149252,6.0,20.0
+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,-0.986199975013733,5.0,1.89999997615814,-3.09400010108948,25.0,39.0512008666992,0.972590446472168,19.0,31.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,5.0,1.73619997501373,2.0,2.45000004768372,2.29200005531311,16.0,63.7247009277344,3.01439046859741,14.0,26.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,1.77209997177124,0.0,2.00999999046326,1.60399997234344,7.0,35.6720008850098,3.14033842086792,6.0,12.0
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,7.0,0.873000025749207,4.0,3.76999998092651,8.26299953460693,30.0,102.640800476074,0.762129008769989,3.0,67.0
+InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,7.0,1.35889995098114,8.0,2.67000007629395,1.91199994087219,29.0,109.198997497559,1.84660923480988,11.0,49.0
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,12.0,1.23819994926453,4.0,1.01999998092651,0.52700001001358,11.0,47.5918006896973,1.5331392288208,4.0,20.0
+InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,7.0,0.604600012302399,6.0,2.23000001907349,3.83299994468689,22.0,78.2163009643555,0.365541160106659,11.0,41.0
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,7.0,1.56050002574921,8.0,1.57000005245209,4.8289999961853,23.0,43.6666984558105,2.4351601600647,13.0,36.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,1.54589998722076,0.0,2.33999991416931,1.5,10.0,47.3516006469727,2.38980674743652,7.0,23.0
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,5.0,3.01099991798401,0.0,1.12999999523163,2.58999991416931,4.0,17.5790004730225,9.06612110137939,0.0,5.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,2.0,0.889299988746643,3.0,2.77999997138977,0.651000022888184,24.0,97.0450973510742,0.790854513645172,6.0,34.0
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,1.72500002384186,2.0,2.33999991416931,1.12199997901917,17.0,66.5615997314453,2.97562503814697,6.0,30.0
+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,-1.88810002803802,9.0,3.22000002861023,1.7610000371933,57.0,203.248397827148,3.56492161750793,52.0,79.0
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,2.61719989776611,2.0,3.10999989509583,2.10599994659424,21.0,89.7050018310547,6.84973573684692,10.0,37.0
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,6.0,-0.797699987888336,4.0,2.00999999046326,2.06599998474121,15.0,54.3664016723633,0.636325299739838,12.0,27.0
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,7.0,0.958400011062622,5.0,1.46000003814697,3.48000001907349,16.0,33.2788009643555,0.918530583381653,14.0,26.0
+InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,7.0,2.28889989852905,7.0,2.23000001907349,2.96799993515015,26.0,90.2190017700195,5.23906326293945,14.0,38.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,2.50939989089966,4.0,1.67999994754791,2.83200001716614,18.0,71.3572006225586,6.29708814620972,12.0,24.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,4.0,-0.604300022125244,2.0,2.00999999046326,-0.794000029563904,11.0,46.2379989624023,0.365178495645523,7.0,22.0
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,2.0,1.63339996337891,4.0,2.89000010490417,2.52900004386902,19.0,74.8595962524414,2.66799545288086,13.0,31.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.0,-0.154499992728233,1.0,1.78999996185303,1.76499998569489,11.0,12.6099996566772,0.023870250210166,10.0,19.0
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,10.0,2.86400008201599,7.0,1.78999996185303,3.35899996757507,22.0,92.7779998779297,8.20249557495117,10.0,36.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,4.0,0.655900001525879,2.0,2.00999999046326,0.58899998664856,11.0,43.3296012878418,0.430204808712006,10.0,19.0
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,10.0,1.38370001316071,9.0,2.33999991416931,4.35500001907349,22.0,95.885597229004,1.91462564468384,14.0,46.0
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,0.662400007247925,4.0,2.00999999046326,0.416999995708466,17.0,65.9386978149414,0.43877375125885,11.0,35.0
+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%2C1H3,4.0,0.208299994468689,2.0,2.23000001907349,0.847000002861023,14.0,51.972900390625,0.0433888882398605,8.0,23.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.0,0.0841000005602837,1.0,1.46000003814697,0.834999978542328,10.0,55.7243003845215,0.0070728100836277,8.0,18.0
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,4.0,-0.300300002098083,2.0,1.89999997615814,1.00399994850159,14.0,56.019401550293,0.0901800915598869,3.0,31.0
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,6.0,5.22319984436035,8.0,3.0,6.21500015258789,32.0,138.95979309082,27.2818183898926,13.0,49.0
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,4.0,-0.171800002455711,4.0,1.57000005245209,2.48499989509583,18.0,34.1375007629395,0.0295152403414249,7.0,27.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,5.35629987716675,0.0,1.35000002384186,5.97900009155273,25.0,88.0130996704102,28.6899490356445,0.0,22.0
+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%2C1-2H3,4.0,1.27230000495911,3.0,3.54999995231628,3.28200006484985,33.0,111.438301086426,1.61874723434448,6.0,58.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,2.55640006065369,0.0,1.67999994754791,2.40599989891052,14.0,59.7775993347168,6.53518104553223,10.0,14.0
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,14.0,2.17689990997314,5.0,1.89999997615814,2.37199997901917,13.0,59.0262985229492,4.73889350891113,6.0,32.0
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.0,3.13540005683899,4.0,2.55999994277954,4.83199977874756,24.0,14.6127996444702,9.83073329925537,6.0,37.0
+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%2C1H2,0.0,4.24259996414185,0.0,1.67999994754791,4.35500001907349,20.0,78.1775970458984,17.9996547698975,2.0,24.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,5.0,2.93129992485046,2.0,1.67999994754791,3.80200004577637,17.0,40.8891983032227,8.59251976013184,11.0,20.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,-1.05820000171661,0.0,2.00999999046326,0.9200000166893,7.0,23.17919921875,1.11978721618652,2.0,17.0
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,2.0,0.430400013923645,3.0,2.77999997138977,0.189999997615814,24.0,92.4567031860352,0.185244157910347,6.0,34.0
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,9.0,1.24919998645782,8.0,2.23000001907349,2.91199994087219,24.0,51.3554000854492,1.56050062179565,8.0,39.0
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,8.0,0.870299994945526,8.0,3.0,1.44400000572205,32.0,116.773002624512,0.757422089576721,28.0,47.0
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,8.0,2.19510006904602,4.0,2.45000004768372,2.9449999332428,22.0,91.869499206543,4.81846380233765,10.0,42.0
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,2.0,0.310000002384186,1.0,1.35000002384186,-1.02900004386902,13.0,52.5013008117676,0.096100002527237,10.0,16.0
+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%2C3-4H2,12.0,-1.63999998569489,8.0,1.89999997615814,1.08200001716614,11.0,42.9034004211426,2.68959999084473,3.0,30.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,3.0,2.95819997787476,4.0,3.54999995231628,5.3899998664856,24.0,102.402496337891,8.75094699859619,7.0,51.0
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,3.0,-0.686900019645691,7.0,2.77999997138977,8.08500003814697,39.0,24.1284008026123,0.471831619739532,35.0,53.0
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,7.0,0.125900000333786,6.0,2.33999991416931,2.53800010681152,21.0,82.8873977661133,0.0158508103340864,6.0,41.0
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,4.0,2.56960010528564,1.0,2.33999991416931,3.08400011062622,12.0,55.1842002868652,6.60284423828125,7.0,25.0
+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,-0.94650000333786,2.0,1.46000003814697,-1.20700001716614,5.0,24.0685005187988,0.895862221717834,4.0,14.0
+InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,5.0,1.46700000762939,3.0,1.67999994754791,2.16899991035461,14.0,57.8325004577637,2.15208911895752,7.0,19.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,7.0,-0.369500011205673,2.0,1.78999996185303,0.637000024318695,6.0,32.1301002502441,0.136530250310898,0.0,20.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,6.0,0.825600028038025,3.0,2.00999999046326,1.54100000858307,13.0,53.0596008300781,0.681615352630615,7.0,22.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,5.0,1.31060004234314,2.0,2.33999991416931,2.06800007820129,17.0,63.7770004272461,1.71767234802246,11.0,31.0
+InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,6.0,1.84070003032684,4.0,3.0,2.65599989891052,19.0,81.9279022216797,3.38817644119263,6.0,35.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,4.0,0.521200001239777,2.0,2.33999991416931,1.56599998474121,10.0,48.119800567627,0.271649450063705,6.0,23.0
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,24.0,7.00880002975464,10.0,4.65000009536743,9.92399978637695,33.0,151.312805175781,49.1232757568359,21.0,75.0
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,-0.391999989748001,0.0,1.67999994754791,-0.0860000029206276,13.0,45.9813995361328,0.153663992881775,12.0,17.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,1.20679998397827,2.0,1.78999996185303,1.74300003051758,13.0,53.0308990478516,1.4563661813736,10.0,19.0
+InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,8.0,-0.866299986839294,6.0,2.77999997138977,3.97699999809265,23.0,86.5752029418945,0.750475704669952,8.0,49.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,0.0912000015377998,0.0,1.46000003814697,0.88400000333786,8.0,27.1212005615234,0.00831743981689215,8.0,12.0
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,3.0,1.28649997711182,2.0,2.77999997138977,3.07800006866455,17.0,43.2781982421875,1.65508222579956,11.0,34.0
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,3.0,1.03419995307922,3.0,1.89999997615814,1.35099995136261,21.0,72.2846984863281,1.06956958770752,10.0,33.0
+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%2C1H3,10.0,-1.6085000038147,6.0,2.11999988555908,1.31500005722046,9.0,41.0503005981445,2.58727216720581,2.0,30.0
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,8.0,2.36890006065369,5.0,2.77999997138977,2.28099989891052,23.0,95.258399963379,5.61168718338013,6.0,38.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,8.0,1.04059994220734,7.0,2.55999994277954,2.22199988365173,18.0,77.7130966186523,1.08284831047058,9.0,38.0
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,0.0,1.93630003929138,1.0,2.33999991416931,1.30099999904633,20.0,72.9450988769531,3.74925780296326,11.0,29.0
+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,0.0,4.0327000617981,0.0,1.78999996185303,3.54999995231628,19.0,75.8010025024414,16.2626686096191,2.0,22.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,6.0,1.19430005550385,3.0,1.89999997615814,2.11800003051758,14.0,57.7757987976074,1.42635250091553,7.0,22.0
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.0,1.1055999994278,3.0,1.01999998092651,1.44000005722046,7.0,34.782600402832,1.22235131263733,6.0,14.0
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,3.0,-2.47729992866516,13.0,4.76000022888184,1.62100005149841,69.0,239.149795532227,6.1370153427124,6.0,147.0
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,6.0,-1.18079996109009,8.0,2.33999991416931,1.22899997234344,18.0,64.8467025756836,1.39428865909576,12.0,35.0
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,2.0,-1.90100002288818,1.0,1.67999994754791,-0.363000005483627,15.0,43.7458000183105,3.61380100250244,6.0,26.0
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,2.0,-2.57340002059937,9.0,4.98000001907349,5.63000011444092,57.0,182.957992553711,6.62238740921021,3.0,123.0
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,6.0,1.31610000133514,6.0,3.44000005722046,6.64499998092651,28.0,48.3031997680664,1.73211920261383,13.0,49.0
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,2.0,1.97990000247955,0.0,1.89999997615814,1.61099994182587,10.0,45.36669921875,3.92000389099121,8.0,13.0
+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%2C3H2,0.0,3.06080007553101,0.0,2.11999988555908,4.1560001373291,21.0,78.0286026000977,9.36849689483643,2.0,26.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,2.60170006752014,0.0,2.00999999046326,0.592999994754791,17.0,66.8199996948242,6.76884269714355,10.0,21.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,2.02480006217957,0.0,1.24000000953674,2.75,3.0,26.9811992645264,4.09981489181519,0.0,5.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,4.0,0.658900022506714,2.0,1.67999994754791,2.18400001525879,14.0,54.185001373291,0.434149205684662,7.0,30.0
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,5.0,3.07229995727539,5.0,2.67000007629395,3.38199996948242,22.0,97.2703018188477,9.43902683258057,7.0,36.0
+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%2C1H2,0.0,2.33809995651245,0.0,2.00999999046326,3.00500011444092,23.0,76.1249008178711,5.46671152114868,2.0,27.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,7.0,-0.369500011205673,2.0,1.78999996185303,0.637000024318695,6.0,32.1301002502441,0.136530250310898,0.0,20.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,5.0,-0.301899999380112,3.0,2.11999988555908,1.94799995422363,12.0,46.2974014282227,0.0911436080932617,3.0,29.0
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,6.0,-0.318899989128113,8.0,2.77999997138977,3.57299995422363,25.0,93.6939010620117,0.101697206497192,11.0,52.0
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,9.0,0.223800003528595,9.0,2.67000007629395,4.64900016784668,23.0,95.9421997070312,0.0500864386558533,8.0,49.0
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,7.0,1.23039996623993,7.0,3.0,2.72300004959106,25.0,92.5934982299805,1.51388418674469,7.0,50.0
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,9.0,3.01180005073547,6.0,2.11999988555908,3.89599990844727,23.0,92.9802017211914,9.07093906402588,16.0,38.0
+InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,8.0,0.437799990177155,7.0,2.67000007629395,4.57600021362305,27.0,35.9766006469727,0.191668838262558,17.0,42.0
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,6.0,1.85370004177094,3.0,3.0,2.55100011825562,22.0,98.2141036987305,3.43620371818542,13.0,40.0
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.0,2.5715000629425,8.0,3.99000000953674,3.85999989509583,36.0,141.991592407227,6.61261224746704,15.0,65.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,7.0,2.65409994125366,5.0,1.89999997615814,3.17499995231628,16.0,77.7763977050781,7.04424667358398,11.0,31.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,2.0,-0.346500009298325,1.0,1.78999996185303,1.057000041008,7.0,7.91300010681152,0.120062246918678,7.0,11.0
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,3.03819990158081,0.0,1.67999994754791,3.03200006484985,21.0,73.127197265625,9.23065948486328,2.0,23.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,1.94889998435974,0.0,2.33999991416931,1.98199999332428,10.0,42.6464004516602,3.79821109771729,4.0,24.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.0,-0.291900008916855,1.0,2.00999999046326,0.564000010490417,9.0,41.1491012573242,0.0852056071162224,8.0,18.0
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,16.0,1.00870001316071,9.0,1.46000003814697,0.861000001430511,15.0,69.2175979614258,1.01747572422028,4.0,34.0
+InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,4.0,3.89560008049011,13.0,4.53999996185303,2.77600002288818,54.0,219.49870300293,15.1756992340088,20.0,93.0
+InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,11.0,-2.27539992332458,4.0,1.35000002384186,-3.4210000038147,10.0,30.2665996551514,5.17744493484497,3.0,23.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,0.0,2.18950009346008,0.0,2.00999999046326,3.62100005149841,24.0,72.0134963989258,4.79391002655029,0.0,27.0
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,0.524800002574921,0.0,2.23000001907349,0.582000017166138,12.0,48.4634017944336,0.275415033102036,11.0,18.0
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,15.0,0.671299993991852,11.0,3.0,4.70800018310547,27.0,106.582000732422,0.450643688440323,11.0,58.0
+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,-1.27579998970032,13.0,3.0,3.28099989891052,25.0,93.1712036132812,1.62766563892365,8.0,54.0
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,4.0,3.57159996032715,6.0,3.22000002861023,3.71399998664856,23.0,88.9957962036133,12.756326675415,4.0,48.0
+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%29,11.0,1.86329996585846,7.0,2.00999999046326,2.32599997520447,17.0,61.6183013916016,3.47188687324524,6.0,31.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,17.0,1.50629997253418,10.0,2.00999999046326,3.31399989128113,23.0,106.682998657227,2.26893973350525,10.0,47.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,4.0,1.68799996376038,0.0,1.46000003814697,1.93299996852875,3.0,20.460599899292,2.84934401512146,2.0,6.0
+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%2918,0.0,5.84999990463257,0.0,1.24000000953674,6.35799980163574,26.0,92.3588027954102,34.2224998474121,0.0,22.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,6.0,-1.52900004386902,3.0,1.67999994754791,0.560000002384186,5.0,25.0181999206543,2.33784103393555,2.0,18.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,0.862399995326996,3.0,1.78999996185303,0.955999970436096,6.0,26.3542995452881,0.743733763694763,5.0,15.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,4.0,-0.89740002155304,1.0,1.46000003814697,-1.20799994468689,3.0,14.5536003112793,0.805326759815216,0.0,10.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,3.0,0.0623000003397465,3.0,2.67000007629395,1.49199998378754,25.0,87.6526031494141,0.00388129008933902,18.0,40.0
+InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,3.0,-1.19599997997284,2.0,2.11999988555908,0.925999999046326,19.0,58.717098236084,1.43041598796844,7.0,40.0
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,8.0,-0.025900000706315,6.0,2.55999994277954,2.38000011444092,21.0,82.5363006591797,0.000670809997245669,6.0,41.0
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,5.0,0.643100023269653,4.0,2.23000001907349,2.27300000190735,15.0,61.6697998046875,0.413577616214752,11.0,30.0
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,4.0,1.65910005569458,2.0,2.67000007629395,1.20799994468689,21.0,78.603401184082,2.75261282920837,12.0,30.0
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,5.0,0.302700012922287,1.0,1.35000002384186,0.157000005245209,4.0,17.396900177002,0.0916272923350334,3.0,8.0
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,6.0,2.25,3.0,1.89999997615814,2.23600006103516,25.0,86.7166976928711,5.0625,18.0,30.0
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,8.0,-0.225199997425079,2.0,1.46000003814697,-0.416000008583069,7.0,24.6070003509521,0.0507150404155254,8.0,12.0
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,3.0,3.76570010185242,5.0,3.0,6.67799997329712,32.0,64.4520034790039,14.1804962158203,16.0,44.0
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,8.0,2.17580008506775,6.0,3.10999989509583,3.79299998283386,27.0,106.650802612305,4.73410558700562,13.0,52.0
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,3.0,-0.235300004482269,7.0,2.77999997138977,1.88900005817413,46.0,156.334106445312,0.0553660914301872,40.0,62.0
+InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.0,-1.59990000724792,2.0,1.78999996185303,-0.790000021457672,14.0,35.9198989868164,2.55967998504639,3.0,23.0
+InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,9.0,-0.354999989271164,6.0,3.0,1.88100004196167,24.0,96.2557983398438,0.126025006175041,14.0,44.0
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,9.0,0.312700003385544,8.0,2.77999997138977,4.96299982070923,23.0,32.2939987182617,0.0977812930941582,14.0,41.0
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,4.0,0.134399995207787,4.0,2.67000007629395,3.88800001144409,22.0,53.2338981628418,0.018063360825181,14.0,41.0
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,7.0,0.602699995040894,7.0,1.67999994754791,2.52099990844727,29.0,93.6532974243164,0.363247275352478,16.0,48.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,1.14359998703003,2.0,1.89999997615814,2.45000004768372,12.0,53.6752014160156,1.30782091617584,8.0,20.0
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,9.0,3.15240001678467,3.0,2.11999988555908,2.33800005912781,16.0,68.4308013916016,9.93762588500977,10.0,25.0
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,5.0,1.34560000896454,4.0,2.45000004768372,2.0239999294281,20.0,83.8023986816406,1.81063938140869,9.0,31.0
+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%2C1H2,3.0,-1.19219994544983,5.0,2.67000007629395,2.28600001335144,27.0,94.3161010742188,1.42134082317352,12.0,47.0
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.567499995231628,0.0,1.46000003814697,-0.35699999332428,1.0,7.0145001411438,0.322056263685226,1.0,3.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,13.0,3.01279997825623,8.0,1.57000005245209,3.80900001525879,12.0,67.4418029785156,9.07696342468262,4.0,30.0
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,7.0,2.53629994392395,7.0,1.78999996185303,4.17199993133545,23.0,44.2360992431641,6.43281745910645,13.0,37.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,7.0,0.120399996638298,2.0,1.12999999523163,-0.545000016689301,6.0,29.9951992034912,0.0144961597397923,4.0,15.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,-0.613099992275238,1.0,1.46000003814697,2.08200001716614,13.0,35.2267990112305,0.375891596078873,9.0,22.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,11.0,3.98539996147156,8.0,1.89999997615814,4.23000001907349,18.0,92.4509963989258,15.8834133148193,6.0,34.0
+InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,2.0,-0.017000000923872,0.0,2.33999991416931,1.3400000333786,22.0,54.2957992553711,0.000288999988697469,20.0,24.0
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,5.0,-2.40560007095337,0.0,0.910000026226044,-0.152999997138977,4.0,1.44289994239807,5.78691148757935,5.0,5.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.840300023555756,0.0,2.00999999046326,0.94599997997284,7.0,32.5612983703613,0.706104099750519,7.0,13.0
+InChI%3D1S%2FCBrN%2Fc2-1-3,3.0,0.729499995708466,0.0,1.35000002384186,0.602999985218048,2.0,15.3908004760742,0.532170236110687,2.0,3.0
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,9.0,1.61039996147156,10.0,2.11999988555908,5.46500015258789,31.0,43.6910018920898,2.59338808059692,19.0,43.0
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,5.0,0.990599989891052,7.0,3.22000002861023,2.64100003242493,26.0,104.525802612305,0.981288373470306,14.0,43.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,7.0,1.53629994392395,9.0,3.10999989509583,3.38800001144409,24.0,91.9810028076172,2.36021757125854,12.0,43.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.0,1.51470005512238,1.0,2.33999991416931,2.93799996376038,8.0,40.0862007141113,2.2943160533905,6.0,18.0
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,-2.66849994659424,0.0,2.89000010490417,3.23600006103516,24.0,78.5240020751953,7.12089204788208,11.0,49.0
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,6.0,3.22140002250671,4.0,3.22000002861023,3.0550000667572,23.0,100.993698120117,10.3774175643921,17.0,45.0
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,8.0,2.30010008811951,7.0,1.89999997615814,3.07100009918213,27.0,91.394302368164,5.29046010971069,11.0,42.0
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,7.0,2.26399993896484,9.0,3.32999992370605,3.57399988174438,33.0,128.083099365234,5.12569618225098,9.0,62.0
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,8.0,2.63299989700317,4.0,1.67999994754791,1.62600004673004,20.0,70.0252990722656,6.93268918991089,13.0,33.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,7.0,0.222499996423721,1.0,2.00999999046326,0.763000011444092,6.0,27.1746006011963,0.0495062507688999,2.0,17.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,3.0,0.739300012588501,2.0,1.67999994754791,1.3860000371933,14.0,58.6533012390137,0.546564519405365,4.0,32.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,-2.92689990997314,1.0,2.33999991416931,0.0280000008642673,24.0,26.5088005065918,8.56674385070801,11.0,34.0
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,2.0,0.467200011014938,3.0,1.46000003814697,2.32500004768372,16.0,19.7500991821289,0.218275845050812,15.0,23.0
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,15.0,0.898800015449524,8.0,2.00999999046326,3.22099995613098,14.0,70.0996017456055,0.807841420173645,3.0,38.0
+InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,3.0,0.906199991703033,3.0,2.45000004768372,1.35500001907349,25.0,90.6166000366211,0.821198463439941,23.0,35.0
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,12.0,1.04579997062683,5.0,1.24000000953674,1.48300004005432,11.0,55.2911987304688,1.09369766712189,4.0,24.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.351799994707108,0.0,1.46000003814697,0.122000001370907,6.0,26.6289005279541,0.123763240873814,3.0,12.0
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,9.0,1.04729998111725,6.0,2.00999999046326,1.66700005531311,15.0,58.7990989685059,1.09683728218079,7.0,30.0
+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,-2.28920006752014,19.0,3.44000005722046,7.35599994659424,25.0,92.5029983520508,5.24043655395508,3.0,68.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.0,3.67490005493164,1.0,1.24000000953674,3.16300010681152,14.0,30.9638004302979,13.5048904418945,9.0,14.0
+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%29,5.0,2.09640002250671,4.0,2.45000004768372,2.98200011253357,23.0,91.6961975097656,4.39489316940308,8.0,36.0
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,5.0,2.91799998283386,3.0,1.89999997615814,3.40700006484985,17.0,71.6529998779297,8.514723777771,6.0,23.0
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,10.0,1.41159999370575,7.0,2.23000001907349,2.33400011062622,19.0,84.7276992797852,1.99261450767517,11.0,41.0
+InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,11.0,3.5731999874115,10.0,3.32999992370605,4.08099985122681,37.0,137.883895874023,12.7677583694458,13.0,57.0
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,4.0,3.1421000957489,7.0,3.54999995231628,4.75299978256226,27.0,103.717498779297,9.87279224395752,6.0,55.0
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,5.0,0.984600007534027,4.0,2.33999991416931,0.953000009059906,24.0,93.0679016113281,0.969437181949615,16.0,37.0
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,4.0,0.967999994754791,3.0,2.11999988555908,0.728999972343445,14.0,58.4878005981445,0.937023997306824,11.0,24.0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,6.0,1.82410001754761,2.0,1.89999997615814,2.31599998474121,14.0,62.086799621582,3.32734084129333,10.0,24.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,0.375900000333786,3.0,2.67000007629395,1.06400001049042,19.0,72.0883026123047,0.141300812363625,13.0,32.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,9.0,1.62609994411469,7.0,2.55999994277954,2.18099999427795,18.0,77.1585006713867,2.64420127868652,9.0,38.0
+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,-0.560000002384186,3.0,2.11999988555908,0.867999970912933,14.0,58.6713981628418,0.31360000371933,11.0,28.0
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,7.0,0.898899972438812,1.0,1.35000002384186,0.772000014781952,6.0,27.6229991912842,0.808021187782288,3.0,11.0
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,12.0,2.86739993095398,7.0,1.89999997615814,3.48799991607666,20.0,84.4343032836914,8.22198295593262,13.0,34.0
+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%29,1.0,-1.73510003089905,2.0,1.35000002384186,-1.72200000286102,18.0,51.6804008483887,3.01057195663452,4.0,33.0
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,15.0,-0.069300003349781,8.0,2.23000001907349,-0.0930000022053719,21.0,77.7021026611328,0.004802490118891,6.0,39.0
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,13.0,-1.25660002231598,8.0,2.23000001907349,1.39100003242493,12.0,50.2545013427734,1.57904350757599,0.0,35.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,2.0,-1.67079997062683,3.0,3.88000011444092,2.33299994468689,53.0,180.300003051758,2.79157257080078,8.0,103.0
+InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,16.0,3.40000009536743,14.0,4.53999996185303,10.8859996795654,35.0,138.708999633789,11.5600004196167,10.0,86.0
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,9.0,2.46679997444153,7.0,1.46000003814697,2.89400005340576,18.0,76.4418029785156,6.08510208129883,5.0,39.0
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,0.797599971294403,0.0,2.00999999046326,0.574999988079071,12.0,39.7487983703613,0.636165738105774,11.0,15.0
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,2.47140002250671,1.0,1.67999994754791,1.7940000295639,17.0,68.2593994140625,6.10781812667847,10.0,25.0
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,8.0,1.8264000415802,4.0,2.55999994277954,2.36800003051758,21.0,87.1532974243164,3.33573698997498,10.0,42.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,5.0,2.53099989891052,2.0,2.33999991416931,2.32599997520447,14.0,58.3736991882324,6.40596103668213,10.0,29.0
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,10.0,3.35470008850098,8.0,3.66000008583069,3.33999991416931,32.0,129.120407104492,11.2540121078491,13.0,52.0
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,7.0,-0.504700005054474,2.0,1.12999999523163,-0.551999986171722,6.0,24.5312995910645,0.254722088575363,4.0,13.0
+InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,10.0,2.68889999389648,8.0,2.11999988555908,4.86399984359741,18.0,92.0572967529297,7.23018312454224,10.0,37.0
+InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,10.0,-1.36829996109009,4.0,1.01999998092651,-2.67899990081787,9.0,30.781099319458,1.8722448348999,4.0,18.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,4.0,1.63779997825623,1.0,2.33999991416931,2.21499991416931,12.0,52.0735015869141,2.68238878250122,8.0,26.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,-1.54639995098114,1.0,1.57000005245209,1.48099994659424,11.0,11.3299999237061,2.391352891922,11.0,18.0
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,4.0,2.25780010223389,3.0,2.11999988555908,1.17200005054474,19.0,79.9912033081055,5.09766101837158,16.0,26.0
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,,0.0,3.32999992370605,12.1859998703003,18.0,,,6.0,43.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.0,2.51659989356995,4.0,3.22000002861023,3.56800007820129,22.0,83.3276977539062,6.33327579498291,6.0,46.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,12.0,3.15580010414124,5.0,1.46000003814697,1.54799997806549,11.0,69.2407989501953,9.95907402038574,3.0,24.0
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,5.0,1.8555999994278,3.0,2.33999991416931,2.0460000038147,16.0,67.7108001708984,3.44325137138367,11.0,34.0
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,2.0,-1.03629994392395,2.0,1.57000005245209,1.31900000572205,13.0,14.3271999359131,1.07391774654388,13.0,19.0
+InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,6.0,2.0929000377655,6.0,2.45000004768372,1.74500000476837,20.0,83.6129989624023,4.38023042678833,6.0,37.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,1.00199997425079,0.0,1.57000005245209,1.54900002479553,2.0,14.7774000167847,1.00400400161743,2.0,6.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,3.0,-0.0465999990701675,1.0,2.23000001907349,4.55900001525879,14.0,2.88579988479614,0.00217155995778739,13.0,20.0
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,4.0,0.516099989414215,3.0,1.78999996185303,3.0,16.0,18.7709999084473,0.266359210014343,14.0,24.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,3.61560010910034,0.0,1.46000003814697,4.27799987792969,12.0,59.2529983520508,13.0725631713867,6.0,12.0
+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%29,7.0,1.66499996185303,10.0,1.35000002384186,0.97000002861023,32.0,95.3277969360352,2.77222490310669,24.0,43.0
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,7.0,3.92319989204407,8.0,3.10999989509583,4.05800008773804,33.0,119.27449798584,15.3914985656738,13.0,50.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,2.14079999923706,0.0,1.89999997615814,1.97000002861023,8.0,40.3881988525391,4.58302450180054,6.0,12.0
+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%29,2.0,1.56299996376038,1.0,1.46000003814697,2.6949999332428,10.0,62.492000579834,2.44296908378601,8.0,18.0
+InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,8.0,1.98339998722076,7.0,2.77999997138977,2.60599994659424,28.0,106.148002624512,3.9338755607605,18.0,43.0
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,-2.24029994010925,0.0,2.00999999046326,1.26199996471405,7.0,22.17799949646,5.01894426345825,0.0,20.0
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,6.0,-0.723200023174286,3.0,1.46000003814697,-1.09800004959106,14.0,53.6848983764648,0.52301824092865,13.0,24.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,1.03460001945496,4.0,2.11999988555908,0.523999989032745,14.0,52.4924011230469,1.07039713859558,12.0,24.0
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,7.0,0.591000020503998,6.0,1.67999994754791,4.98600006103516,29.0,39.1697998046875,0.349281013011932,22.0,38.0
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,6.0,3.30640006065369,9.0,3.88000011444092,3.38899993896484,30.0,126.307197570801,10.9322805404663,13.0,56.0
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.0,0.692099988460541,1.0,1.46000003814697,1.84500002861023,12.0,18.3390998840332,0.479002416133881,10.0,16.0
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,8.0,0.284000009298325,9.0,1.89999997615814,-0.254999995231628,29.0,99.480598449707,0.080655999481678,15.0,46.0
+InChI%3D1S%2FCClN%2Fc2-1-3,3.0,0.620500028133392,0.0,1.35000002384186,0.426999986171722,2.0,12.7918996810913,0.38502025604248,2.0,3.0
+InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,2.0,1.63359999656677,3.0,2.45000004768372,2.89199995994568,23.0,36.8516998291016,2.66864895820618,12.0,34.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.0,1.91530001163483,1.0,2.33999991416931,2.93700003623962,8.0,39.8829002380371,3.66837406158447,8.0,16.0
+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%2C1-3H3,0.0,1.12870001792908,1.0,2.55999994277954,1.432000041008,15.0,63.148998260498,1.27396368980408,13.0,24.0
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,5.0,0.914699971675873,5.0,2.11999988555908,3.28500008583069,19.0,74.9352035522461,0.836676061153412,8.0,35.0
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,7.0,1.66999995708466,3.0,1.78999996185303,1.4210000038147,15.0,63.7058982849121,2.78889989852905,11.0,25.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,3.0,0.656300008296967,1.0,2.45000004768372,3.21099996566772,11.0,44.9238014221191,0.430729687213898,0.0,31.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,9.0,3.70840001106262,6.0,1.46000003814697,4.17500019073486,18.0,79.4259033203125,13.7522306442261,11.0,29.0
+InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,4.0,2.43659996986389,5.0,2.67000007629395,3.55100011825562,24.0,89.8522033691406,5.93701934814453,16.0,39.0
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,6.0,1.50849997997284,4.0,2.23000001907349,1.90699994564056,22.0,80.7099990844727,2.27557229995728,18.0,30.0
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.0,1.9815000295639,4.0,1.89999997615814,1.98599994182587,16.0,67.3699035644531,3.92634224891663,4.0,39.0
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,12.0,0.866400003433228,7.0,2.55999994277954,0.82099997997284,20.0,79.3767013549805,0.750648975372314,9.0,41.0
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,5.0,0.404100000858307,4.0,2.11999988555908,1.4099999666214,16.0,66.2997970581055,0.163296803832054,13.0,31.0
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,7.0,2.24810004234314,5.0,2.11999988555908,2.49900007247925,18.0,76.4582977294922,5.05395364761353,11.0,37.0
+InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,6.0,1.76900005340576,6.0,3.0,2.70199990272522,26.0,105.415496826172,3.12936091423035,6.0,45.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,6.0,2.0378999710083,6.0,2.11999988555908,2.6470000743866,25.0,85.4498977661133,4.15303659439087,14.0,35.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,5.0,1.6985000371933,2.0,2.00999999046326,2.10400009155273,13.0,58.6402015686035,2.88490223884583,9.0,22.0
+InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,8.0,2.73810005187988,9.0,2.67000007629395,3.72699999809265,30.0,107.731903076172,7.49719142913818,12.0,48.0
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,4.0,-1.24339997768402,4.0,2.23000001907349,2.58200001716614,15.0,55.0186004638672,1.54604351520538,4.0,38.0
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,19.0,4.13350009918213,12.0,1.35000002384186,4.97800016403198,18.0,95.0817031860352,17.085823059082,4.0,41.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,16.0,2.40720009803772,6.0,1.89999997615814,3.82399988174438,15.0,75.6871032714844,5.79461193084717,3.0,32.0
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,2.19980001449585,2.0,2.33999991416931,4.48199987411499,22.0,86.3010025024414,4.83911991119385,18.0,28.0
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,7.0,-0.91210001707077,6.0,1.57000005245209,2.01900005340576,23.0,50.2018013000488,0.83192640542984,17.0,41.0
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,4.0,1.8532999753952,7.0,3.22000002861023,7.31300020217896,28.0,54.2809982299805,3.43472099304199,13.0,46.0
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,9.0,1.90050005912781,6.0,2.67000007629395,2.48300004005432,22.0,90.4414978027344,3.61190032958984,6.0,47.0
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,0.875199973583221,3.0,2.00999999046326,0.446000009775162,21.0,76.8093032836914,0.765975058078766,6.0,34.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,7.0,1.6003999710083,5.0,1.57000005245209,3.59200000762939,17.0,38.7808990478516,2.56128025054932,14.0,29.0
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,8.0,-0.310799986124039,5.0,2.33999991416931,2.97699999809265,14.0,53.1730003356934,0.0965966433286667,3.0,35.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.82099997997284,0.0,1.24000000953674,2.41199994087219,3.0,24.172700881958,3.31604099273682,0.0,5.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,3.0,2.59060001373291,1.0,1.57000005245209,2.19600009918213,11.0,53.1637001037598,6.71120834350586,6.0,14.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,21.0,2.10220003128052,10.0,1.35000002384186,2.70099997520447,20.0,86.9989013671875,4.41924476623535,6.0,39.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,4.0,0.655900001525879,2.0,2.00999999046326,1.22899997234344,11.0,43.3296012878418,0.430204808712006,10.0,19.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.6172000169754,0.0,1.24000000953674,2.07399988174438,3.0,21.364200592041,2.6153359413147,0.0,5.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,4.0,-1.01160001754761,3.0,2.00999999046326,-0.734000027179718,20.0,78.3058013916016,1.02333450317383,17.0,33.0
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,4.0,3.53119993209839,8.0,2.00999999046326,4.32100009918213,25.0,90.7730026245117,12.4693737030029,10.0,41.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,4.16340017318726,0.0,1.46000003814697,3.83400011062622,12.0,54.0810012817383,17.3339004516602,0.0,18.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,3.0,0.835500001907349,3.0,2.67000007629395,3.50999999046326,25.0,88.7225036621094,0.698060274124146,6.0,44.0
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,14.0,-0.285199999809265,4.0,1.46000003814697,-0.00499999988824129,13.0,46.6750984191895,0.0813390389084816,11.0,24.0
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,3.0,2.20359992980957,2.0,2.89000010490417,3.09200000762939,18.0,76.3070983886719,4.85585308074951,7.0,33.0
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,4.0,0.470499992370605,2.0,1.78999996185303,2.71000003814697,15.0,59.4832000732422,0.221370249986649,7.0,33.0
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.0,3.65490007400513,7.0,3.22000002861023,4.24399995803833,30.0,123.634902954102,13.3582935333252,13.0,47.0
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,7.0,-0.181999996304512,8.0,1.67999994754791,4.6729998588562,24.0,46.3712997436523,0.0331239998340607,14.0,41.0
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,8.0,1.82260000705719,5.0,1.78999996185303,1.54499995708466,20.0,81.9688034057617,3.32187080383301,11.0,31.0
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,-0.356400012969971,0.0,1.89999997615814,0.243000000715256,8.0,36.1110992431641,0.127020955085754,8.0,15.0
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,6.0,1.41250002384186,4.0,2.00999999046326,1.14199995994568,18.0,70.4076995849609,1.99515628814697,9.0,27.0
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,6.0,0.900200009346008,5.0,2.33999991416931,0.0769999995827675,21.0,76.3840026855469,0.810360014438629,13.0,38.0
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,3.0,0.582300007343292,2.0,2.45000004768372,3.8840000629425,20.0,76.3860015869141,0.339073300361633,10.0,36.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,1.73310005664825,0.0,2.23000001907349,1.73000001907349,9.0,41.125301361084,3.00363564491272,7.0,19.0
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,-0.636900007724762,0.0,2.55999994277954,-0.0230000000447035,18.0,72.4266967773438,0.405641615390778,16.0,27.0
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,7.0,0.832099974155426,4.0,1.89999997615814,0.83899998664856,14.0,60.7728004455566,0.692390382289886,11.0,25.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,-0.0710000023245811,2.0,1.89999997615814,1.24000000953674,12.0,38.7957992553711,0.00504099996760488,3.0,26.0
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,-2.08010005950928,0.0,2.11999988555908,0.736000001430511,8.0,29.5526008605957,4.32681608200073,0.0,24.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,6.0,2.39919996261597,1.0,1.24000000953674,2.57599997520447,5.0,30.7637996673584,5.75616073608398,0.0,8.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,10.0,0.972699999809265,3.0,1.46000003814697,1.63300001621246,9.0,40.3573989868164,0.946145296096802,6.0,20.0
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,8.0,1.53229999542236,5.0,2.33999991416931,2.32299995422363,21.0,82.8514022827148,2.34794330596924,7.0,42.0
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,6.0,3.4368999004364,7.0,3.22000002861023,3.89199995994568,30.0,118.437103271484,11.8122816085815,13.0,47.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,8.0,0.0930999964475632,5.0,1.57000005245209,3.60999989509583,20.0,55.1116981506348,0.00866760965436697,11.0,33.0
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,14.0,1.99590003490448,7.0,2.33999991416931,2.88199996948242,13.0,63.1865997314453,3.98361682891846,3.0,37.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,4.0,2.82789993286133,7.0,2.11999988555908,3.79699993133545,27.0,89.127700805664,7.99701833724976,11.0,43.0
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,3.0,-1.1311000585556,3.0,1.12999999523163,-0.0240000002086163,15.0,22.3526000976562,1.27938723564148,15.0,18.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,1.03320002555847,4.0,1.12999999523163,1.20700001716614,10.0,42.2757987976074,1.06750226020813,7.0,18.0
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,7.0,3.05649995803833,8.0,3.10999989509583,10.9490003585815,37.0,74.0213012695312,9.34219264984131,25.0,56.0
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,-3.18639993667603,0.0,1.01999998092651,0.0,6.0,27.3439998626709,10.1531448364258,0.0,4.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,1.51820003986359,1.0,1.57000005245209,2.09899997711182,4.0,25.2765998840332,2.30493116378784,2.0,9.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,4.0,-0.0340999998152256,8.0,5.19999980926514,2.40199995040894,70.0,229.431701660156,0.00116281001828611,4.0,137.0
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,2.0,1.60720002651215,3.0,1.24000000953674,3.10800004005432,16.0,84.3436965942383,2.58309173583984,15.0,21.0
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,8.0,0.182099997997284,9.0,2.77999997138977,3.06900000572205,22.0,89.3193969726562,0.0331604108214378,3.0,51.0
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,22.0,2.19770002365112,11.0,3.22000002861023,5.90500020980835,21.0,92.6307983398438,4.82988548278809,7.0,56.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,6.0,0.902199983596802,3.0,2.00999999046326,0.754000008106232,13.0,56.3357009887695,0.81396484375,10.0,24.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,1.07290005683899,0.0,1.35000002384186,1.51900005340576,2.0,16.4382991790771,1.15111446380615,0.0,5.0
+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%2C1-2H3,10.0,2.73530006408691,5.0,1.57000005245209,3.21900010108948,19.0,80.5628967285156,7.48186588287354,13.0,28.0
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,1.73310005664825,0.0,2.23000001907349,1.30799996852875,9.0,41.125301361084,3.00363564491272,7.0,19.0
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,4.0,2.32929992675781,4.0,2.33999991416931,4.80800008773804,23.0,90.2550964355469,5.4256386756897,12.0,42.0
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,6.0,3.11619997024536,4.0,1.24000000953674,2.29099988937378,27.0,87.4201965332031,9.71070289611816,8.0,34.0
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,11.0,4.90850019454956,8.0,1.67999994754791,3.74399995803833,33.0,100.75700378418,24.0933723449707,19.0,41.0
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,25.0,-4.76900005340576,20.0,2.67000007629395,4.17799997329712,24.0,79.4873962402344,22.7433605194092,4.0,66.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,-1.12339997291565,0.0,1.89999997615814,0.822000026702881,8.0,26.2858009338379,1.26202750205994,3.0,19.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,7.0,3.20760011672974,4.0,1.24000000953674,3.3289999961853,16.0,70.8383026123047,10.2886981964111,11.0,23.0
+InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,5.0,0.762399971485138,4.0,1.35000002384186,2.52500009536743,24.0,83.2827987670898,0.58125376701355,15.0,35.0
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,-0.374000012874603,0.0,1.46000003814697,-0.582000017166138,12.0,47.146598815918,0.139875993132591,8.0,22.0
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,7.0,1.84669995307922,3.0,2.11999988555908,2.32800006866455,14.0,60.0227012634277,3.41030097007751,10.0,26.0
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.0,2.76769995689392,6.0,2.33999991416931,1.98500001430511,16.0,74.3812026977539,7.66016340255737,6.0,32.0
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,9.0,1.24249994754791,9.0,2.33999991416931,1.49500000476837,20.0,71.9337005615234,1.54380619525909,12.0,36.0
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,3.0,-1.65719997882843,3.0,0.469999998807907,0.699000000953674,15.0,28.8591003417969,2.74631190299988,4.0,21.0
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,-0.0619000010192394,1.0,2.11999988555908,0.776000022888184,16.0,62.8261985778809,0.00383161008358002,8.0,27.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,14.0,0.532599985599518,5.0,1.46000003814697,0.953999996185303,13.0,53.7678985595703,0.283662766218185,9.0,27.0
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,8.0,2.48860001564026,6.0,1.67999994754791,1.15400004386902,22.0,90.0426025390625,6.1931300163269,18.0,36.0
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,-0.884100019931793,0.0,1.46000003814697,0.0209999997168779,1.0,6.30700016021729,0.781632781028748,1.0,4.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,15.0,3.69370007514954,8.0,1.78999996185303,4.50099992752075,14.0,76.9517974853516,13.6434192657471,4.0,36.0
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,8.0,0.931100010871887,12.0,2.55999994277954,1.82599997520447,26.0,70.4521026611328,0.86694723367691,17.0,50.0
+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%2C1-3H3,6.0,4.09600019454956,3.0,2.33999991416931,3.36500000953674,21.0,94.7104034423828,16.7772159576416,6.0,29.0
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_electronic_cpsa.csv b/cv/data/csv/LOAEL_electronic_cpsa.csv
index 7d80069..9856ba6 100644
--- a/cv/data/csv/LOAEL_electronic_cpsa.csv
+++ b/cv/data/csv/LOAEL_electronic_cpsa.csv
@@ -1,440 +1,440 @@
-SMILES,RHSA,THSA,PNSA-1,FPSA-1,PPSA-1,FNSA-1,FNSA-2,RNCG,PPSA-3,DPSA-1,FNSA-3,bpol,FPSA-3,RPSA,DPSA-2,apol,RNCS,DPSA-3,RPCG
-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%2C4-6H2,0.9538733959198,655.042053222656,260.177520751953,0.621129035949707,426.540466308594,0.378870993852615,-0.613135874271393,0.226395592093468,28.2864933013916,166.362945556641,-0.0533148683607578,23.5173110961914,0.0411908403038979,0.0461266227066517,1111.33203125,45.0606880187988,1.46358001232147,64.8987731933594,0.0881587639451027
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.975216567516327,451.986206054688,50.6400184631348,0.89073783159256,412.832641601562,0.109262153506279,-0.0926322937011719,0.360040009021759,15.7433795928955,362.192626953125,-0.00903143640607595,28.0105533599854,0.0339683033525944,0.024783443659544,392.931427001953,37.989444732666,2.16322684288025,19.9292030334473,0.0509170144796371
-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,0.897910296916962,616.374328613281,459.048431396484,0.331276029348373,227.405853271484,0.668723940849304,-0.89997923374176,0.277961194515228,21.1243782043457,-231.642578125,-0.0846881419420242,11.9388628005981,0.0307731777429581,0.1020897179842,923.841003417969,42.3431358337402,15.2858333587646,79.258918762207,0.225426197052002
-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%29,0.686973929405212,517.057067871094,286.439544677734,0.61942982673645,466.219421386719,0.38057017326355,-1.22815561294556,0.116360925137997,43.150016784668,179.779876708984,-0.0760288760066032,37.3585548400879,0.0573301054537296,0.31302610039711,2428.94067382812,61.9814453125,2.06120038032532,100.373832702637,0.0887908041477203
-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%2C3-4H2,0.792925357818604,460.811553955078,344.339538574219,0.407489806413651,236.814239501953,0.592510223388672,-0.84906256198883,0.194431900978088,22.2399044036865,-107.525299072266,-0.0835041180253029,17.6948623657227,0.0382685363292694,0.207074642181396,832.788879394531,37.9251365661621,5.8306713104248,70.7686386108398,0.188113421201706
-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%29,0.98007720708847,764.865051269531,195.27702331543,0.749777317047119,585.135986328125,0.250222682952881,-0.404404819011688,0.212925404310226,29.7285938262939,389.858978271484,-0.0175956804305315,35.5990028381348,0.0380934104323387,0.0199227668344975,1261.28771972656,66.9990005493164,2.21937775611877,43.4604911804199,0.0467898212373257
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.719103515148163,337.167297363281,287.498138427734,0.386829882860184,181.373596191406,0.613170087337494,-0.770293533802032,0.265203535556793,18.6038188934326,-106.124534606934,-0.101621456444263,10.2732419967651,0.0396778434514999,0.28089651465416,589.01904296875,24.8467578887939,3.20989584922791,66.2512512207031,0.227248057723045
-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%2C1H3,0.791139960289001,456.497131347656,272.636993408203,0.527501940727234,304.374877929688,0.472498089075089,-0.932288944721222,0.150472268462181,15.4740304946899,31.7378749847412,-0.0877234861254692,29.7903118133545,0.026817524805665,0.20886005461216,1138.505859375,45.9476890563965,2.58830857276917,66.0915222167969,0.210989639163017
-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%2C1H3,0.964902997016907,565.965698242188,372.713897705078,0.364567905664444,213.837997436523,0.635432064533234,-1.15276157855988,0.146884515881538,10.9248304367065,-158.875900268555,-0.0812269747257233,22.8424835205078,0.0186255127191544,0.0350969843566418,1064.08618164062,47.0775146484375,0.0,58.5686683654785,0.229747280478477
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.949924051761627,410.037963867188,130.302001953125,0.698132812976837,301.351409912109,0.301867187023163,-0.221417769789696,0.475335121154785,14.5995445251465,171.049423217773,-0.0287916157394648,15.0344839096069,0.033822376281023,0.0500759594142437,316.615203857422,26.4035167694092,10.2745866775513,27.0275440216064,0.102505601942539
-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%2C1-4H3,0.919031381607056,729.208435058594,174.063507080078,0.780625402927399,619.389709472656,0.219374626874924,-0.45485132932663,0.150228843092918,20.2668056488037,445.326232910156,-0.0293027553707361,47.289867401123,0.0255425330251455,0.0809686258435249,1645.14587402344,70.7861328125,0.556185126304626,43.5171699523926,0.141805157065392
-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%2C1H3,0.902205228805542,569.419006347656,341.487030029297,0.458937287330627,289.654296875,0.541062712669373,-1.03710901737213,0.190919011831284,14.9673900604248,-51.8327522277832,-0.0803621113300323,26.2731056213379,0.0237147994339466,0.097794771194458,1209.77172851562,46.3048934936523,0.549152851104736,65.6872406005859,0.211624026298523
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.648403704166412,191.853652954102,222.042724609375,0.249566957354546,73.8433990478516,0.750433027744293,-0.794810235500336,0.342811048030853,13.5972814559937,-148.199325561523,-0.124805748462677,4.53962087631226,0.0459544435143471,0.351596266031265,313.383483886719,13.664379119873,6.77543163299561,50.5255699157715,0.298995167016983
-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%29,0.894017219543457,686.963195800781,248.771789550781,0.676247179508209,519.628601074219,0.323752790689468,-0.92263513803482,0.123650789260864,34.9562187194824,270.856842041016,-0.0554621778428555,37.2121391296387,0.0454921945929527,0.105982795357704,2189.7978515625,52.565860748291,0.271150439977646,77.5733795166016,0.101201929152012
-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%2C11-15H2,0.842596769332886,544.734313964844,185.728271484375,0.712714910507202,460.766387939453,0.287285059690475,-0.462744623422623,0.186584338545799,26.3175430297852,275.038146972656,-0.0438805669546127,31.4915542602539,0.0407080575823784,0.157403260469437,1041.34167480469,52.7684478759766,1.21447515487671,54.6860961914062,0.10095376521349
-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%2C1-2H3,0.973510384559631,558.840148925781,179.172760009766,0.687877595424652,394.873657226562,0.31212243437767,-0.417800724506378,0.230430543422699,17.804500579834,215.700897216797,-0.034323550760746,28.6488971710205,0.0310157872736454,0.0264896377921104,768.406860351562,38.5751037597656,0.236246407032013,37.5078125,0.22258223593235
-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%2C1-3H3,0.796037435531616,720.073181152344,426.307067871094,0.528719544410706,478.264862060547,0.471280455589294,-1.04875707626343,0.139476701617241,33.1542510986328,51.9577941894531,-0.0731030404567719,27.0198974609375,0.0366518646478653,0.203962534666061,2012.97607421875,46.938102722168,0.782511234283447,99.2812118530273,0.194359228014946
-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%29,0.704256534576416,399.293701171875,241.635650634766,0.573813736438751,325.336303710938,0.426186263561249,-0.653942346572876,0.215743079781532,15.6019840240479,83.7006530761719,-0.0783537551760674,20.4038982391357,0.0275180879980326,0.295743435621262,869.964660644531,38.0381011962891,7.82146263122559,60.0263633728027,0.176460385322571
-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%29,0.764161825180054,249.439453125,83.759162902832,0.743402421474457,242.663131713867,0.256597548723221,-0.136467054486275,0.501497268676758,17.362060546875,158.903961181641,-0.040643610060215,9.83886337280273,0.0531889572739601,0.235838204622269,173.602142333984,16.7031364440918,15.4532032012939,30.6290416717529,0.46529084444046
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.984389662742615,466.176300048828,181.602645874023,0.616523265838623,291.966217041016,0.383476763963699,-0.333688378334045,0.236001685261726,22.241325378418,110.363563537598,-0.0407052636146545,14.7588634490967,0.0469653494656086,0.0156103176996112,412.083465576172,28.0411376953125,1.74465668201447,41.5180702209473,0.192812129855156
-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%2C1H3,0.914904475212097,630.13037109375,306.217071533203,0.55539458990097,382.521911621094,0.444605380296707,-0.716252207756042,0.230252236127853,22.1373271942139,76.3048629760742,-0.053064439445734,19.0188980102539,0.0321418233215809,0.0850955322384834,1109.54748535156,44.261100769043,3.37702083587646,58.6848754882812,0.188046604394913
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.854179441928864,349.888702392578,141.113021850586,0.655502319335938,268.506652832031,0.34449765086174,-0.300473898649216,0.412481009960175,22.5260601043701,127.39363861084,-0.0364024452865124,10.9320697784424,0.0549926236271858,0.145820572972298,357.273864746094,28.5899295806885,9.6912670135498,37.4372177124023,0.249726191163063
-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%29,0.788946211338043,378.102508544922,115.549018859863,0.758896172046661,363.701049804688,0.241103827953339,-0.27721694111824,0.28302600979805,23.3483619689941,248.152008056641,-0.0363275147974491,19.634105682373,0.0487185381352901,0.211053773760796,551.033325195312,32.0658950805664,6.26282167434692,40.7583274841309,0.246369287371635
-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%29,0.87180495262146,425.313385009766,114.799812316895,0.764684021472931,373.054046630859,0.235315978527069,-0.317567974328995,0.248495995998383,18.9388294219971,258.254241943359,-0.0365274511277676,24.8245182037354,0.0388207025825977,0.128195077180862,658.377563476562,35.2774810791016,4.52212905883789,36.7588844299316,0.163386583328247
-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%29,0.639009714126587,408.352783203125,210.179092407227,0.671101868152618,428.860931396484,0.328898161649704,-0.389207810163498,0.274993181228638,40.3364791870117,218.681854248047,-0.0602821260690689,21.9141044616699,0.0631204321980476,0.360990285873413,756.220031738281,34.9658966064453,10.4002237319946,78.8591690063477,0.239376842975616
-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%29,0.863077819347382,566.007080078125,186.93424987793,0.714952707290649,468.866516113281,0.285047322511673,-0.542586863040924,0.183012127876282,22.0529766082764,281.932250976562,-0.0407871156930923,35.463794708252,0.0336275547742844,0.13692219555378,1248.31506347656,61.9962043762207,2.21509051322937,48.801197052002,0.133283674716949
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.715358316898346,227.30158996582,108.800796508789,0.657584607601166,208.944290161133,0.342415362596512,-0.361592262983322,0.339764535427094,22.1517696380615,100.143486022949,-0.0764034539461136,7.42565584182739,0.0697155371308327,0.284641683101654,335.540313720703,18.8963432312012,10.5856628417969,46.4285926818848,0.206305131316185
-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%2C1-3H3,0.931787848472595,536.568664550781,172.563140869141,0.700332403182983,403.285400390625,0.299667567014694,-0.524607837200165,0.18159806728363,23.022590637207,230.722259521484,-0.0405806116759777,27.1381397247314,0.0399802885949612,0.068212129175663,1008.09918212891,45.0598602294922,0.589574575424194,46.3908767700195,0.108415745198727
-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%2C5-6H2,0.900963366031647,455.833404541016,320.838226318359,0.365857183933258,185.101791381836,0.634142816066742,-0.954619467258453,0.184472918510437,12.772274017334,-135.736434936523,-0.10338482260704,18.31907081604,0.0252446420490742,0.0990366339683533,761.626831054688,35.7209281921387,6.19397020339966,65.0787963867188,0.276807904243469
-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%29,0.80358076095581,380.787109375,203.946029663086,0.569609582424164,269.916839599609,0.430390387773514,-0.694178104400635,0.20137482881546,24.3674583435059,65.9708099365234,-0.0794060453772545,19.9840698242188,0.0514230169355869,0.196419209241867,764.294982910156,29.05592918396,5.25319242477417,61.9950332641602,0.182601541280746
-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%29,0.776561081409454,577.232421875,355.684234619141,0.521491646766663,387.634552001953,0.478508323431015,-1.03256106376648,0.174460753798485,36.9530754089355,31.9503154754639,-0.08282470703125,19.0696907043457,0.049713633954525,0.223438948392868,1603.98876953125,51.1323089599609,5.76836395263672,98.5182342529297,0.136614233255386
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.601883232593536,207.730743408203,113.998748779297,0.669697701931,231.135879516602,0.330302268266678,-0.37283518910408,0.304285764694214,26.0831203460693,117.13712310791,-0.0944359451532364,8.10603523254395,0.0755737572908401,0.398116767406464,389.577514648438,16.2359657287598,9.54095077514648,58.6762351989746,0.194468319416046
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.848340809345245,294.735931396484,62.0935478210449,0.821275651454926,285.332794189453,0.178724348545074,-0.132904320955276,0.364396899938583,15.053240776062,223.2392578125,-0.0423722714185715,13.9848976135254,0.0433278642594814,0.151659190654755,258.355743408203,20.3351020812988,14.8428745269775,29.7744846343994,0.189083307981491
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.636210560798645,176.413818359375,116.981986999512,0.578121602535248,160.306411743164,0.421878397464752,-0.300830721855164,0.459915101528168,12.4815225601196,43.3244209289551,-0.0847599878907204,7.51724195480347,0.0450127832591534,0.363789409399033,197.727264404297,12.6447582244873,12.377477645874,35.9844818115234,0.400638192892075
-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%2C1H3,0.827339112758636,588.705505371094,273.375701904297,0.615810632705688,438.189239501953,0.384189397096634,-0.810184895992279,0.146949306130409,31.8840007781982,164.813552856445,-0.0485971160233021,26.7457256317139,0.044808279722929,0.172660902142525,1500.55993652344,56.1302757263184,1.97948098182678,66.4640045166016,0.171961560845375
-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%2C1-2H3,0.85406619310379,611.722778320312,421.704345703125,0.411231011152267,294.543182373047,0.588769018650055,-1.50896346569061,0.122467845678329,14.2054824829102,-127.161140441895,-0.0910940393805504,29.3471050262451,0.0198332015424967,0.145933836698532,1835.67980957031,54.006893157959,0.606867671012878,79.4513626098633,0.16260176897049
-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%2C1-4H3,0.851324081420898,531.4541015625,122.692733764648,0.80346131324768,501.574920654297,0.196538656949997,-0.383804678916931,0.166259571909904,20.2628116607666,378.882202148438,-0.0416653007268906,36.6909332275391,0.0324585326015949,0.148675918579102,1219.08251953125,44.5110664367676,2.66100478172302,46.2731132507324,0.140999615192413
-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%29,0.842620372772217,636.075988769531,225.331497192383,0.70149964094162,529.546936035156,0.29850035905838,-0.807852625846863,0.123610183596611,34.0466537475586,304.215454101562,-0.0548549182713032,37.1105194091797,0.0451021641492844,0.157379627227783,2042.98083496094,50.9474792480469,2.93239116668701,75.4554443359375,0.10874131321907
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.944211781024933,292.109405517578,91.8553237915039,0.703087687492371,217.513214111328,0.296912312507629,-0.177347227931023,0.505981922149658,13.3006219863892,125.65788269043,-0.0296517387032509,9.17886257171631,0.0429928079247475,0.0557882338762283,184.787399291992,19.4211368560791,8.7328052520752,22.4739379882812,0.207780539989471
-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%29,0.734711289405823,299.179626464844,197.330017089844,0.51540619134903,209.877044677734,0.48459380865097,-0.586441397666931,0.276756376028061,16.1605281829834,12.5470218658447,-0.0830444172024727,13.1328630447388,0.0396862663328648,0.265288710594177,492.790191650391,26.4271373748779,2.30934023857117,49.9768028259277,0.235899418592453
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.848215639591217,298.133087158203,118.2109375,0.663679182529449,233.271728515625,0.336320817470551,-0.419906795024872,0.315897226333618,12.4669170379639,115.060791015625,-0.0754874497652054,18.1076908111572,0.0354695059359074,0.151784375309944,438.836822509766,24.9343090057373,10.7596874237061,38.9994506835938,0.168025285005569
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.97941678762436,435.849060058594,169.705078125,0.618647813796997,275.303680419922,0.381352216005325,-0.304892092943192,0.323671162128448,17.7180843353271,105.598617553711,-0.0257904175668955,12.6852769851685,0.0398151390254498,0.0205832049250603,355.785675048828,29.554723739624,2.96473288536072,29.19504737854,0.16748870909214
-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%2C1-2H3,0.832515358924866,435.455169677734,237.805099487305,0.545357584953308,285.254516601562,0.454642444849014,-0.845986485481262,0.2040825933218,17.1259651184082,47.4494209289551,-0.0750666111707687,24.5631046295166,0.0327418968081474,0.167484611272812,973.295349121094,41.876895904541,2.1562671661377,56.3902778625488,0.28351229429245
-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%2C1-2H3,0.877545833587646,750.085876464844,436.732543945312,0.489054709672928,418.021484375,0.51094526052475,-1.30921757221222,0.122495017945766,30.1129322052002,-18.7110481262207,-0.0702891871333122,29.3471050262451,0.0352299399673939,0.122454158961773,2190.17407226562,54.006893157959,0.146517798304558,90.1928939819336,0.162629261612892
-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%29,0.891687512397766,640.153381347656,269.071197509766,0.625203192234039,448.841033935547,0.374796777963638,-0.617050230503082,0.21163721382618,24.7513427734375,179.769836425781,-0.0457799211144447,27.635347366333,0.0344768352806568,0.108312472701073,1181.94152832031,46.3866539001465,5.33406114578247,57.6173095703125,0.139324873685837
-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%2C1-6H3,0.982239305973053,622.151733398438,88.2359313964844,0.86069506406784,545.165405273438,0.139304935932159,-0.189549311995506,0.273504912853241,18.1902046203613,456.929473876953,-0.0128572266548872,39.9718322753906,0.0287182908505201,0.0177606735378504,861.85595703125,59.1061706542969,2.6015625,26.3339881896973,0.0502289459109306
-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%29,0.827207863330841,461.203277587891,198.383102416992,0.644182801246643,359.159088134766,0.355817198753357,-0.625800967216492,0.154014647006989,18.2109756469727,160.775985717773,-0.062784805893898,23.6245193481445,0.0326629541814327,0.172792136669159,980.589050292969,35.9554824829102,0.3764967918396,53.2161521911621,0.0970291495323181
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.965752959251404,477.588897705078,92.1602249145508,0.813638865947723,402.364685058594,0.186361134052277,-0.191006883978844,0.313799649477005,12.59641456604,310.204467773438,-0.0263967122882605,33.2229347229004,0.0254717469215393,0.0342470407485962,506.852813720703,40.6830673217773,2.24310111999512,25.6502456665039,0.213161021471024
-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%29,0.885519862174988,614.493835449219,219.383880615234,0.683855593204498,474.551849365234,0.316144376993179,-0.541531562805176,0.159692153334618,17.3072204589844,255.167953491211,-0.0407232791185379,33.8457946777344,0.0249406676739454,0.114480160176754,1188.65966796875,61.1942024230957,7.23563146591187,45.5665588378906,0.14474929869175
-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%29,0.740082979202271,394.479095458984,183.575042724609,0.65559446811676,349.445007324219,0.344405502080917,-0.704748392105103,0.159031242132187,24.6745376586914,165.869964599609,-0.062196921557188,23.9633121490479,0.0462919473648071,0.259916990995407,1090.70568847656,44.236686706543,0.54348349571228,57.8267440795898,0.141142174601555
-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%2C1H3,0.778132498264313,480.424530029297,109.841407775879,0.822092413902283,507.565704345703,0.177907586097717,-0.470937103033066,0.146346852183342,25.4285449981689,397.724273681641,-0.0554350018501282,41.9590377807617,0.0411860272288322,0.221867516636848,1634.3310546875,59.1629638671875,3.71767044067383,59.6545104980469,0.0988014787435532
-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%2C1-5H3,0.870923697948456,560.279602050781,63.5231246948242,0.901256799697876,579.793395996094,0.0987431928515434,-0.163860365748405,0.187702551484108,31.8806495666504,516.270263671875,-0.0197524204850197,38.5721397399902,0.0495567098259926,0.129076287150383,1067.55798339844,44.9318618774414,1.53417444229126,44.5877075195312,0.180045887827873
-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%2C1-3H3,0.93028712272644,697.940490722656,198.586959838867,0.735302805900574,551.655029296875,0.264697194099426,-0.477424830198288,0.188778638839722,32.0028266906738,353.068084716797,-0.0303290318697691,27.4769325256348,0.0426566749811172,0.0697128549218178,1353.18444824219,48.6570663452148,0.0967716202139854,54.7569427490234,0.174349933862686
-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%2C1-4H3,0.908434092998505,530.108947753906,83.8737335205078,0.856267750263214,499.667755126953,0.143732249736786,-0.247188478708267,0.191387161612511,21.1862831115723,415.794006347656,-0.0278043784201145,35.2285194396973,0.0363063886761665,0.0915659070014954,1003.5654296875,40.8734817504883,2.12024021148682,37.4112930297852,0.173730850219727
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.89836972951889,648.434936523438,255.896377563477,0.645470142364502,465.894348144531,0.354529857635498,-0.47072821855545,0.245303764939308,24.2057018280029,209.997985839844,-0.0306856315582991,27.0801391601562,0.0335356220602989,0.101630248129368,958.360046386719,32.9798583984375,5.84725904464722,46.354305267334,0.20958337187767
-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%2C3-6H2,0.741466999053955,372.075775146484,191.432922363281,0.618515372276306,310.377380371094,0.381484657526016,-0.66206556558609,0.227257460355759,27.8509960174561,118.944450378418,-0.0802034735679626,19.1368980407715,0.0555010437965393,0.258532971143723,870.890441894531,33.1451034545898,5.52711725234985,68.0979232788086,0.12090639770031
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.967984676361084,335.716766357422,167.70964050293,0.516436576843262,179.110702514648,0.483563423156738,-0.348300397396088,0.370110929012299,13.1427536010742,11.401068687439,-0.0519747398793697,12.8724489212036,0.0378949902951717,0.0320153273642063,249.807266235352,23.8875503540039,4.10955142974854,31.1686515808105,0.180335879325867
-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%2C1-2H2,0.827073693275452,431.464782714844,366.129547119141,0.29816722869873,155.546798706055,0.70183277130127,-1.1046826839447,0.170144110918045,22.478889465332,-210.582763671875,-0.110879614949226,17.2892417907715,0.043089721351862,0.172926291823387,821.117004394531,38.2267570495605,3.4160852432251,80.3221588134766,0.193659320473671
-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%29,0.795051276683807,744.595336914062,413.993133544922,0.557953476905823,522.544372558594,0.442046523094177,-1.19791114330292,0.138440653681755,29.291955947876,108.551223754883,-0.062167938798666,35.5637245178223,0.0312768667936325,0.204948708415031,2537.94262695312,54.0342750549316,4.53008508682251,87.5145645141602,0.108842618763447
-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%2C1-4H3,0.88525927066803,681.974365234375,148.960098266602,0.806637406349182,621.406677246094,0.193362578749657,-0.464934319257736,0.131339818239212,30.4671077728271,472.446563720703,-0.0288117974996567,47.5517959594727,0.0395488329231739,0.114740699529648,1852.32312011719,57.150203704834,0.718158543109894,52.6627578735352,0.122472636401653
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.786336302757263,318.039337158203,120.71720123291,0.701532781124115,283.739929199219,0.298467218875885,-0.33742082118988,0.286701619625092,17.1952724456787,163.022735595703,-0.0602104514837265,20.8208980560303,0.0425144471228123,0.213663697242737,457.243743896484,28.3591022491455,9.9203987121582,41.5478172302246,0.268463432788849
-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%2C1-4H3,0.829946100711823,476.721984863281,193.731948852539,0.66272360086441,380.669189453125,0.33727639913559,-0.536068499088287,0.236302256584167,19.5491580963135,186.937240600586,-0.0531325899064541,26.4425182342529,0.0340339802205563,0.170053914189339,912.95556640625,37.8394813537598,7.28817844390869,50.0685806274414,0.179376974701881
-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%2C1-5H3,0.996547043323517,612.01611328125,238.360778808594,0.611876666545868,375.775909423828,0.388123333454132,-0.470624774694443,0.232381477952003,10.5791778564453,137.415130615234,-0.0397141836583614,26.1293468475342,0.0172260962426662,0.0034529366530478,744.6806640625,45.1506538391113,0.492782354354858,34.9691123962402,0.12104107439518
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.827309727668762,426.647857666016,149.666763305664,0.709782242774963,366.038330078125,0.290217727422714,-0.497799873352051,0.206955119967461,20.0723304748535,216.371566772461,-0.0487414337694645,30.8576908111572,0.0389221087098122,0.172690272331238,884.570129394531,36.96630859375,3.02943730354309,45.2085380554199,0.162674844264984
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.8688485622406,340.796691894531,88.5207214355469,0.774319708347321,303.71875,0.225680306553841,-0.24035932123661,0.327276051044464,19.4870624542236,215.198013305664,-0.0466612614691257,15.1972770690918,0.049681544303894,0.131151422858238,417.752044677734,24.1187229156494,6.40314960479736,37.7894515991211,0.116597458720207
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.362669259309769,110.6064453125,100.72974395752,0.669715583324432,204.249069213867,0.330284386873245,-0.387690395116806,0.334810435771942,26.3527927398682,103.519332885742,-0.129326298832893,8.74565601348877,0.0864086002111435,0.637330710887909,357.986511230469,13.0203437805176,9.0773401260376,65.7945785522461,0.179192587733269
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.0,392.049011230469,203.519607543945,0.480882227420807,188.529403686523,0.519117772579193,-0.331241190433502,0.204338550567627,11.8423852920532,-14.9902076721191,-0.0406017228960991,10.2588634490967,0.0302063915878534,0.0,250.160522460938,29.3011379241943,14.2563915252686,27.7602500915527,0.114716917276382
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.981862425804138,392.218383789062,187.322204589844,0.531065762042999,212.141479492188,0.468934267759323,-0.316452533006668,0.419594079256058,9.91415214538574,24.8192691802979,-0.0208916254341602,18.3120708465576,0.0248186569660902,0.0181375630199909,269.571472167969,23.4679298400879,2.52104544639587,18.2595977783203,0.146410778164864
-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%2C1-2H3,0.852034389972687,678.921752929688,334.842956542969,0.57977819442749,461.981353759766,0.420221835374832,-1.06920158863068,0.121905036270618,28.2235641479492,127.138381958008,-0.0648470371961594,34.9157600402832,0.0354200564324856,0.147965580224991,2027.41931152344,66.5182418823242,1.74974536895752,79.895263671875,0.137503206729889
-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%29,0.935541987419128,587.860961914062,214.535293579102,0.65858119726181,413.828765869141,0.341418772935867,-0.532682299613953,0.214929088950157,23.9877166748047,199.293487548828,-0.0332878828048706,26.6773471832275,0.0381748713552952,0.0644580200314522,980.375,52.6246528625488,3.15228223800659,44.9046249389648,0.141326069831848
-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%2C1-3H3,0.966075420379639,674.953430175781,296.555633544922,0.575533509254456,402.099334716797,0.424466490745544,-0.837259411811829,0.157456174492836,19.0415096282959,105.54370880127,-0.0513498894870281,30.9535541534424,0.0272545237094164,0.033924575895071,1378.095703125,60.6044464111328,0.269050389528275,54.917366027832,0.219272434711456
-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%29,0.694804728031158,335.440246582031,266.125885009766,0.44876766204834,216.657608032227,0.55123233795166,-0.667649745941162,0.270457625389099,25.5839424133301,-49.46826171875,-0.0919651463627815,8.58403491973877,0.0529925785958767,0.305195271968842,584.744812011719,27.9979648590088,8.24919128417969,69.9832000732422,0.243359208106995
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.94168370962143,478.003479003906,250.195007324219,0.507106959819794,257.410095214844,0.492893010377884,-0.633837044239044,0.242245644330978,14.0515489578247,7.21508455276489,-0.0677694231271744,22.093656539917,0.0276820491999388,0.0583162643015385,652.756103515625,34.8903427124023,2.26973176002502,48.4516563415527,0.231343492865562
-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%2C1-3H3,0.998461723327637,522.02587890625,238.758438110352,0.543334603309631,284.071685791016,0.456665426492691,-0.606899857521057,0.145919770002365,11.5796756744385,45.3132438659668,-0.0544450134038925,28.9706916809082,0.0221480652689934,0.00153825827874243,694.831481933594,40.7893104553223,0.0,40.0451698303223,0.280433714389801
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,1.0,423.411346435547,197.434631347656,0.533704936504364,225.97673034668,0.466295093297958,-0.289134800434113,0.0995416045188904,13.9891424179077,28.5420894622803,-0.0266895163804293,10.9320697784424,0.0330391302704811,0.0,262.5439453125,27.7879295349121,3.42784190177917,25.2897872924805,0.100572310388088
-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,0.88691246509552,581.321716308594,432.449432373047,0.340219438076019,222.994888305664,0.659780561923981,-0.744992017745972,0.19281043112278,18.1325626373291,-209.454544067383,-0.0791357532143593,14.7152423858643,0.0276645347476006,0.11308753490448,740.095703125,38.3447570800781,5.90833950042725,70.0016403198242,0.184768676757812
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.722816228866577,230.564193725586,103.554748535156,0.675357043743134,215.425643920898,0.324642986059189,-0.312334895133972,0.288775503635406,28.69775390625,111.870903015137,-0.0829281210899353,7.21924209594727,0.0899671390652657,0.277183800935745,306.886993408203,11.9207582473755,16.4234256744385,55.1501998901367,0.196890890598297
-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%2C1-4H3,0.918473780155182,666.433471679688,188.40837097168,0.740336954593658,537.179504394531,0.259663075208664,-0.456894636154175,0.180568277835846,26.5853252410889,348.771118164062,-0.0324078686535358,30.9557609558105,0.0366397053003311,0.0815261900424957,1276.720703125,54.0422401428223,2.55576276779175,50.1000823974609,0.158657923340797
-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%2C1-5H3,0.96603375673294,584.919677734375,158.059616088867,0.73895400762558,447.426116943359,0.26104599237442,-0.378994226455688,0.179410561919212,17.7066383361816,289.366485595703,-0.0209148824214935,33.6617622375488,0.029243690893054,0.0339662581682205,879.06201171875,50.4982376098633,0.0,30.3703002929688,0.198905199766159
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.809645414352417,442.704986572266,154.245834350586,0.71790599822998,392.542907714844,0.28209400177002,-0.506771385669708,0.159461587667465,23.9633598327637,238.297088623047,-0.0519205294549465,38.3149337768555,0.043825626373291,0.190354615449905,982.28564453125,41.1890678405762,2.85192704200745,52.3529205322266,0.254984200000763
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.0,393.0615234375,243.78173828125,0.37978732585907,149.27978515625,0.62021267414093,-0.403396904468536,0.194819450378418,7.75814199447632,-94.501953125,-0.0623578205704689,9.0712423324585,0.0197377298027277,0.0,255.653915405273,21.7287578582764,8.86608219146729,32.2686004638672,0.202244848012924
-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%2C2H3,0.842020690441132,470.327392578125,315.311584472656,0.435501962900162,243.258270263672,0.564498007297516,-0.795191049575806,0.200257673859596,14.9251155853271,-72.0533142089844,-0.0787229016423225,16.4908638000488,0.0267202332615852,0.157979279756546,786.840209960938,34.9871368408203,2.48655652999878,58.8973541259766,0.250377357006073
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.915373265743256,470.535278320312,163.414947509766,0.682094693183899,350.62158203125,0.317905336618423,-0.326326608657837,0.294637829065323,28.4394969940186,187.206619262695,-0.0362568683922291,11.7984838485718,0.0553258322179317,0.0846267491579056,527.6533203125,31.3215160369873,5.80544805526733,47.0768547058105,0.120897382497787
-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%2C1-4H3,0.848565995693207,849.811950683594,374.724609375,0.625824749469757,626.74365234375,0.374175220727921,-0.670507550239563,0.166620895266533,36.1745796203613,252.019058227539,-0.0370880663394928,34.1001739501953,0.0361215434968472,0.151433974504471,1794.59252929688,54.4178237915039,0.597891926765442,73.3171005249023,0.148996785283089
-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%2C1-2H3,0.883825778961182,627.209838867188,224.119613647461,0.684184312820435,485.533630371094,0.315815657377243,-0.523799359798431,0.18797579407692,20.183687210083,261.414031982422,-0.0404025577008724,29.7985534667969,0.0284416191279888,0.116174250841141,1177.00268554688,46.0374450683594,1.11884748935699,48.8554916381836,0.177267998456955
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.0,346.485565185547,77.8354110717773,0.77535742521286,268.650146484375,0.22464257478714,-0.108947448432446,0.127306953072548,11.1113405227661,190.814743041992,-0.0135117089375854,13.118483543396,0.0320686958730221,0.0,168.039016723633,23.841516494751,2.17797565460205,15.7929525375366,0.127917096018791
-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%2C1-2H3,0.903443276882172,733.879760742188,294.869842529297,0.637000262737274,517.4443359375,0.362999737262726,-0.681778430938721,0.171221300959587,25.5538444519043,222.574493408203,-0.0441331937909126,33.0725173950195,0.0314580798149109,0.0965567529201508,1525.67126464844,51.893482208252,0.960609078407288,61.4038619995117,0.128920406103134
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.874513566493988,404.503295898438,356.253387451172,0.229800045490265,106.293235778809,0.770199954509735,-0.756983876228333,0.362385421991348,16.154333114624,-249.960144042969,-0.110702261328697,3.19320702552795,0.0349247679114342,0.125486448407173,454.609649658203,22.9287929534912,10.2996845245361,67.3592910766602,0.221260190010071
-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%2C1H3,0.978081583976746,779.366149902344,373.306793212891,0.531511008739471,423.524688720703,0.468489021062851,-0.32380199432373,0.372646331787109,20.7991886138916,50.2178993225098,-0.0295346528291702,10.4988632202148,0.0261023677885532,0.0219184253364801,550.739929199219,28.2211360931396,6.50837659835815,44.3333282470703,0.193317487835884
-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%2C1-3H3,0.949211657047272,565.448608398438,158.69108581543,0.733607232570648,437.012298583984,0.266392797231674,-0.366178661584854,0.242067709565163,19.6597347259521,278.321197509766,-0.0231362078338861,27.8113460540771,0.0330025553703308,0.0507883578538895,818.843017578125,46.626651763916,0.124088644981384,33.4420509338379,0.168674886226654
-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%2C1-2H3,0.873903095722198,577.482055664062,215.232681274414,0.67428857088089,445.5751953125,0.32571142911911,-0.660948812961578,0.186276659369469,25.680778503418,230.342514038086,-0.0579827018082142,33.1565551757812,0.0388627015054226,0.126096874475479,1340.94213867188,58.1174468994141,4.37658166885376,63.9962043762207,0.111945398151875
-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%2C1-4H3,0.943956851959229,504.994873046875,160.992141723633,0.699066996574402,373.984527587891,0.300933033227921,-0.434429228305817,0.264784634113312,15.9358358383179,212.992370605469,-0.0429180040955544,29.3245544433594,0.0297879073768854,0.0560431443154812,772.29638671875,45.9534454345703,0.81440269947052,38.8959655761719,0.158021047711372
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.907650649547577,504.490020751953,267.939880371094,0.517937362194061,287.879699707031,0.482062667608261,-0.707094669342041,0.195450514554977,15.951000213623,19.9398441314697,-0.0635441988706589,25.2584495544434,0.0286981631070375,0.0923493430018425,815.282104492188,29.0055503845215,1.870246052742,51.2701110839844,0.310289740562439
-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%2C1-2H3,0.791138768196106,565.048706054688,394.107299804688,0.448200583457947,320.114715576172,0.551799416542053,-1.13535118103027,0.149161353707314,20.6397037506104,-73.9925842285156,-0.0794407874345779,27.170726776123,0.0288981627672911,0.208861231803894,1469.54260253906,59.1452751159668,1.4443017244339,77.3780670166016,0.129923895001411
-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%29,0.771675109863281,457.313293457031,292.704925537109,0.506086707115173,299.919219970703,0.493913263082504,-0.892213761806488,0.185599327087402,19.1688804626465,7.21428298950195,-0.0819172039628029,22.2476902008057,0.0323457643389702,0.228324890136719,1070.52685546875,41.6143074035645,4.49809503555298,67.7149963378906,0.163991138339043
-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%2C1-5H3,0.943302035331726,743.534301757812,237.91015625,0.698169767856598,550.314880371094,0.301830232143402,-0.461538851261139,0.201694160699844,19.5151882171631,312.404754638672,-0.0239764470607042,37.6853485107422,0.0247583966702223,0.0566979460418224,1205.30163574219,46.2586517333984,0.999459624290466,38.4140243530273,0.195726349949837
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.987967133522034,477.009033203125,164.188049316406,0.659938514232635,318.630676269531,0.340061455965042,-0.275649189949036,0.420945674180984,13.6442794799805,154.442642211914,-0.0202256347984076,24.6541042327881,0.0282596331089735,0.012032856233418,391.366302490234,37.8338966369629,2.44556307792664,23.409595489502,0.125902980566025
-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%29,0.809635519981384,676.21240234375,392.968719482422,0.529494822025299,442.237182617188,0.470505177974701,-0.986658692359924,0.157860830426216,19.5708618164062,49.2684783935547,-0.057949498295784,35.2959671020508,0.0234323814511299,0.190364465117455,1751.44323730469,55.7060317993164,5.19253063201904,67.9706268310547,0.129117384552956
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.984550893306732,426.070617675781,30.020601272583,0.930629312992096,402.735717773438,0.0693706795573235,-0.0525192022323608,0.364110440015793,13.6973428726196,372.715118408203,-0.00638084765523672,25.8241405487061,0.031651396304369,0.0154491141438484,327.631439208984,36.6558609008789,1.22252893447876,16.4586944580078,0.0588592812418938
-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%2C1-2H3,0.896821737289429,559.874633789062,287.522674560547,0.539438724517822,336.764892578125,0.460561275482178,-0.737622201442719,0.231605246663094,19.7861022949219,49.2422218322754,-0.0514629632234573,22.9453125,0.0316938906908035,0.103178270161152,999.841674804688,49.0946884155273,3.31771492958069,51.9137878417969,0.189310237765312
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.712174773216248,314.418060302734,123.613212585449,0.720009028911591,317.876800537109,0.279990941286087,-0.458449006080627,0.192818626761436,18.6562900543213,194.263595581055,-0.0685558915138245,31.2716903686523,0.0422575585544109,0.287825226783752,722.882873535156,29.4303092956543,3.25082325935364,48.9230346679688,0.279719978570938
-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%29,0.69795823097229,542.298400878906,131.025146484375,0.831365764141083,645.953186035156,0.168634250760078,-0.319559037685394,0.166773527860641,51.5844917297363,514.928039550781,-0.0453326441347599,36.7634162902832,0.0663911625742912,0.30204176902771,1472.36083984375,51.9745826721191,4.26506996154785,86.8069763183594,0.136126726865768
-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%2C2-6H3,0.89872282743454,701.875671386719,255.48991394043,0.672855734825134,525.480224609375,0.327144294977188,-0.507431089878082,0.198096320033073,25.7858657836914,269.990295410156,-0.0494385957717896,30.0689678192139,0.0330177396535873,0.101277150213718,1211.35693359375,51.8490333557129,1.04932987689972,64.3959350585938,0.171487107872963
-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%2C1-2H3,0.905099093914032,650.23291015625,264.650665283203,0.631616532802582,453.760101318359,0.368383496999741,-0.838950753211975,0.145881503820419,20.9096069335938,189.109436035156,-0.0557774901390076,33.4991416931152,0.0291053652763367,0.0949009284377098,1636.09729003906,52.7548599243164,1.0635621547699,60.9807548522949,0.183580607175827
-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%29,0.839497029781342,731.784729003906,377.709320068359,0.566695213317871,493.984985351562,0.433304786682129,-1.17301213741302,0.123649261891842,30.9635486602783,116.275672912598,-0.060512013733387,32.7041053771973,0.0355211086571217,0.160502970218658,2359.78930664062,50.6938934326172,1.15501606464386,83.7115249633789,0.108797632157803
-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%29,0.825384318828583,458.538116455078,193.507797241211,0.651679337024689,362.037200927734,0.348320633172989,-1.02144539356232,0.120164826512337,24.6462554931641,168.529418945312,-0.0713283643126488,36.6569328308105,0.0443641021847725,0.174615696072578,1629.1279296875,50.521068572998,0.879494607448578,64.2723693847656,0.100263960659504
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.946730017662048,428.695404052734,136.424682617188,0.698720037937164,316.392272949219,0.301279962062836,-0.30651131272316,0.323155164718628,21.9305324554443,179.96760559082,-0.0297804232686758,15.3048982620239,0.0484313443303108,0.0532699599862099,460.679565429688,32.655101776123,6.09133100509644,35.4156150817871,0.125547036528587
-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%2C1H3,0.909690141677856,735.412231445312,415.420867919922,0.486132740974426,392.999694824219,0.513867259025574,-0.874868035316467,0.178589627146721,34.2028694152832,-22.4211711883545,-0.0549436844885349,26.2247257232666,0.0423082634806633,0.090309850871563,1376.35021972656,49.0152740478516,0.946781754493713,78.620475769043,0.244504541158676
-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%2C1H3,0.974657714366913,604.189453125,347.223999023438,0.439870148897171,272.675109863281,0.560129880905151,-0.965966761112213,0.199034810066223,13.71484375,-74.5488891601562,-0.074612133204937,21.142276763916,0.0221243146806955,0.0253423061221838,1069.04125976562,41.8937225341797,1.12232053279877,59.9668426513672,0.241636574268341
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.666411519050598,335.494384765625,342.272369384766,0.320124983787537,161.161865234375,0.679875016212463,-1.00245296955109,0.223618224263191,24.5556125640869,-181.110488891602,-0.11489599943161,9.82682800292969,0.0487762093544006,0.333588451147079,742.296875,25.0331726074219,7.77580833435059,82.398193359375,0.193657428026199
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.2117550522089,77.6013336181641,177.252456665039,0.516321420669556,189.214981079102,0.483678579330444,-0.990310728549957,0.191934525966644,29.9989013671875,11.9625301361084,-0.162182867527008,11.6196556091309,0.0818596631288528,0.78824496269226,750.326049804688,20.7063446044922,5.165442943573,89.4336395263672,0.155998602509499
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.685030281543732,224.047134399414,152.197341918945,0.534652471542358,174.864318847656,0.465347528457642,-0.512782514095306,0.297334164381027,17.2186660766602,22.6669845581055,-0.0874551832675934,7.95044898986816,0.0526465475559235,0.314969748258591,360.400543212891,19.6915512084961,10.2883033752441,45.8219032287598,0.265142470598221
-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%2C1H3,1.0,664.070556640625,328.639282226562,0.505113899707794,335.431274414062,0.494886070489883,-0.763633072376251,0.175284057855606,11.9168338775635,6.79200887680054,-0.061008982360363,25.5923118591309,0.0179451312869787,0.0,1024.69287109375,43.4876861572266,0.0,52.4311027526855,0.270110368728638
-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%29,0.700960040092468,306.935455322266,285.645843505859,0.347659856081009,152.232849121094,0.652340173721313,-1.19386553764343,0.180160999298096,18.967529296875,-133.413009643555,-0.132281020283699,11.0430345535278,0.0433168597519398,0.299039959907532,801.373779296875,25.176965713501,6.25442171096802,76.8905715942383,0.156022682785988
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.94001030921936,328.130493164062,145.177185058594,0.584104359149933,203.893981933594,0.41589567065239,-0.244939059019089,0.51353257894516,16.3218841552734,58.7167930603027,-0.0505452454090118,6.31924200057983,0.0467580445110798,0.0599897131323814,205.583206176758,17.8407573699951,10.7537202835083,33.9657745361328,0.210716232657433
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,1.0,376.361846923828,353.215637207031,0.0614998750388622,23.1462078094482,0.938500106334686,-0.12965701520443,0.25,1.59886407852173,-330.069427490234,-0.0324142538011074,14.3599996566772,0.0042482097633183,0.0,51.9956855773926,24.9200000762939,20.2644996643066,13.7983531951904,0.5
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.892856419086456,546.470947265625,247.947738647461,0.594888389110565,364.100250244141,0.405111610889435,-0.52906745672226,0.267842322587967,18.5440292358398,116.15251159668,-0.0466531999409199,20.094898223877,0.030298326164484,0.107143573462963,799.322082519531,32.8611030578613,5.88106822967529,47.0980262756348,0.225141242146492
-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%2C1-3H3,0.595727801322937,388.202056884766,257.059234619141,0.605521559715271,394.584106445312,0.394478410482407,-1.37086033821106,0.107488229870796,34.6532211303711,137.524871826172,-0.107125550508499,29.337760925293,0.0531782023608685,0.404272198677063,2264.53955078125,62.6722373962402,2.15810561180115,104.460876464844,0.0630701333284378
-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%2C1-3H3,0.953499376773834,453.360931396484,88.4257583618164,0.814024746417999,387.044860839844,0.18597523868084,-0.156938821077347,0.316909849643707,11.4542465209961,298.619110107422,-0.0200696419924498,25.9889335632324,0.0240903347730637,0.0465006344020367,401.235168457031,33.3110656738281,5.78517436981201,20.9967727661133,0.309442311525345
-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%2C1-4H3,1.0,768.727172851562,421.204223632812,0.452075809240341,347.522979736328,0.547924160957336,-0.823648571968079,0.176739528775215,9.52140808105469,-73.6812362670898,-0.0576369874179363,25.5923118591309,0.0123859392479062,0.0,1155.56323242188,41.7276878356934,0.0,53.8285255432129,0.277267694473267
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,1.0,556.985656738281,365.986572265625,0.342915624380112,190.999084472656,0.657084405422211,-0.688821136951447,0.124397866427898,12.4180469512939,-174.987503051758,-0.0691853687167168,11.9388628005981,0.0222950931638479,0.0,583.8876953125,41.5411376953125,9.0042028427124,50.9533081054688,0.265073329210281
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.920479118824005,404.64453125,176.971221923828,0.597428619861603,262.630859375,0.402571380138397,-0.5069659948349,0.217186108231544,14.1906690597534,85.6596374511719,-0.0593499764800072,23.1924839019775,0.0322807133197784,0.0795208737254143,553.599487304688,33.1075172424316,6.32747364044189,40.2810440063477,0.231139644980431
-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%2C1-4H3,0.883167028427124,670.0810546875,229.030868530273,0.698137223720551,529.694274902344,0.301862776279449,-0.515165448188782,0.181991517543793,29.0002021789551,300.663391113281,-0.0354684293270111,33.2133827209473,0.0382222756743431,0.116832949221134,1294.8564453125,60.2226181030273,2.61218738555908,55.9109916687012,0.15588952600956
-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%29,0.757227301597595,310.158477783203,122.913291931152,0.699916958808899,286.684295654297,0.300083041191101,-0.466216623783112,0.209595710039139,24.6912822723389,163.771011352539,-0.055610865354538,16.58127784729,0.0602818056941032,0.242772698402405,636.361206054688,28.0787239074707,4.50066184997559,47.4693603515625,0.1807641685009
-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%29,0.853181779384613,749.986267089844,299.065277099609,0.659784376621246,579.981018066406,0.340215623378754,-0.840964376926422,0.142557471990585,50.0091743469238,280.915771484375,-0.0679285898804665,30.9233112335205,0.0568902604281902,0.146818235516548,2172.876953125,45.5766868591309,8.61911487579346,109.721549987793,0.116432093083858
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.743465900421143,347.644561767578,146.544998168945,0.68660169839859,321.054870605469,0.31339830160141,-0.370522737503052,0.304835230112076,23.2638454437256,174.509857177734,-0.0546624176204205,15.9924840927124,0.0497516058385372,0.256534099578857,552.831298828125,28.0075168609619,10.5912609100342,48.8239860534668,0.248006895184517
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.796730577945709,293.371795654297,293.371795654297,0.203269436955452,74.8477935791016,0.796730577945709,-0.332220315933228,0.405199259519577,31.2099933624268,-218.524017333984,-0.0778252482414246,2.46300005912781,0.0847591906785965,0.203269436955452,153.540023803711,8.85700035095215,20.6753559112549,59.8667755126953,1.0
-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%29,0.903902053833008,513.521606445312,322.298645019531,0.432689070701599,245.817779541016,0.567310929298401,-0.835287809371948,0.227770626544952,15.528265953064,-76.4808807373047,-0.0561800748109818,18.9342765808105,0.0273328926414251,0.0960979238152504,836.473815917969,29.607723236084,4.8909330368042,47.4450874328613,0.283025085926056
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.904682695865631,420.418853759766,131.641479492188,0.716725885868073,333.072662353516,0.283274114131927,-0.269677877426147,0.326492071151733,10.7445650100708,201.431182861328,-0.0348930135369301,31.1249332427979,0.023120803758502,0.0953172892332077,442.409423828125,37.7830657958984,0.334732443094254,26.9598426818848,0.316086024045944
-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,0.789852857589722,438.400115966797,251.112930297852,0.547577083110809,303.927307128906,0.452422946691513,-0.693519353866577,0.205211356282234,23.6633796691895,52.8143615722656,-0.0831108838319778,18.4900703430176,0.042633630335331,0.210147112607956,850.821411132812,32.7059288024902,2.99781060218811,69.7932662963867,0.323438435792923
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.67803019285202,267.919860839844,152.897399902344,0.613059520721436,242.2470703125,0.386940509080887,-0.436105966567993,0.309021323919296,14.4819898605347,89.3496704101562,-0.0836481973528862,22.6060695648193,0.0366498604416847,0.321969836950302,445.352355957031,23.7439308166504,12.9544486999512,47.5351104736328,0.317948848009109
-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%29,0.767945885658264,445.881042480469,410.585693359375,0.292843669652939,170.029479980469,0.707156360149384,-1.37606537342072,0.168365985155106,20.5465145111084,-240.556228637695,-0.113377943634987,15.8114490509033,0.0353874899446964,0.232054114341736,1129.8271484375,38.2685508728027,5.87851285934448,86.375473022461,0.214147239923477
-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%29,0.840642154216766,397.837921142578,188.23176574707,0.602261245250702,285.023010253906,0.397738754749298,-0.488426804542542,0.264996498823166,19.7376098632812,96.791259765625,-0.0468717068433762,15.2612771987915,0.041706096380949,0.159357875585556,581.161193847656,31.1587238311768,5.55444431304932,41.9198684692383,0.230691328644753
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,305.505401611328,158.277862548828,0.481914669275284,147.2275390625,0.518085300922394,-0.200445026159286,0.337058454751968,9.27934169769287,-11.0503234863281,-0.0453263111412525,5.88603496551514,0.0303737428039312,0.0,118.198745727539,16.0739650726318,24.1033954620361,23.1267738342285,0.187653392553329
-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%29,0.773647904396057,741.456298828125,321.2529296875,0.664799332618713,637.136962890625,0.335200667381287,-0.622720897197723,0.211255982518196,43.1575393676758,315.884002685547,-0.0466703623533249,44.686279296875,0.0450312979519367,0.226352110505104,1780.4541015625,71.3177185058594,6.81048583984375,87.8859405517578,0.13934063911438
-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%2C1-2H3,0.914576709270477,644.872863769531,249.880325317383,0.645612716674805,455.224945068359,0.354387253522873,-0.777239203453064,0.162616550922394,28.4911479949951,205.344635009766,-0.0418021231889725,33.1565551757812,0.0404069423675537,0.0854233056306839,1546.43115234375,56.7974472045898,0.527949392795563,57.9660453796387,0.167861729860306
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.809960663318634,322.40771484375,217.794326782227,0.452851712703705,180.259231567383,0.547148287296295,-0.863733410835266,0.237977474927902,11.7591876983643,-37.5350952148438,-0.093553900718689,22.27565574646,0.0295417234301567,0.190039351582527,628.37109375,25.7523441314697,5.34731197357178,48.998649597168,0.221727967262268
-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%29,0.783435106277466,486.917755126953,161.908737182617,0.739494025707245,459.607635498047,0.260506004095078,-0.575596034526825,0.151823908090591,32.0929336547852,297.698913574219,-0.0455952733755112,29.0601406097412,0.0516365021467209,0.216564878821373,1373.25964355469,44.7818603515625,3.774653673172,60.4311408996582,0.127113193273544
-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%2C1H3,1.0,776.96533203125,516.15869140625,0.335673451423645,260.806640625,0.664326548576355,-1.05498087406158,0.169446989893913,8.89966678619385,-255.35205078125,-0.0732700526714325,22.7326908111572,0.0114543931558728,0.0,1233.8564453125,40.1473083496094,0.0,65.8279571533203,0.262456744909286
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.948166370391846,338.340362548828,83.2803497314453,0.76661479473114,273.55615234375,0.233385175466537,-0.149662122130394,0.471282511949539,12.4518747329712,190.275802612305,-0.0234306789934635,13.5516910552979,0.0348951853811741,0.0518336184322834,228.827331542969,25.6083087921143,8.71690082550049,20.8127956390381,0.19353649020195
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.780736148357391,266.51171875,266.51171875,0.219263821840286,74.8477935791016,0.780736148357391,-0.360350757837296,0.345452934503555,34.5461845397949,-191.663925170898,-0.082160659134388,3.24600005149841,0.101201772689819,0.219263821840286,157.55534362793,7.23400020599365,17.6838359832764,62.5925102233887,1.0
-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,0.8295658826828,446.32958984375,258.932189941406,0.518738389015198,279.095733642578,0.481261640787125,-0.732837498188019,0.24654084444046,23.5567836761475,20.1635265350342,-0.0682036057114601,16.5984840393066,0.0437835715711117,0.1704341173172,819.277954101562,45.2835159301758,2.97699022293091,60.2522277832031,0.139135599136353
-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%2C1-2H3,0.913117706775665,469.808380126953,193.276229858398,0.624349117279053,321.234008789062,0.37565091252327,-0.426464736461639,0.254872262477875,17.8894538879395,127.957763671875,-0.0470287576317787,19.2588977813721,0.0347698703408241,0.0868823230266571,584.107360839844,35.3391036987305,2.47513914108276,42.0862312316895,0.20617114007473
-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%29,0.721386015415192,437.849090576172,194.150100708008,0.680124580860138,412.805267333984,0.319875419139862,-0.661494553089142,0.160077944397926,22.5616779327393,218.655181884766,-0.0651298463344574,33.1095542907715,0.0371718890964985,0.278614014387131,1255.16882324219,54.372444152832,3.54677629470825,62.092586517334,0.130930811166763
-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%2C1-2H3,0.8772754073143,598.131530761719,253.4970703125,0.628197610378265,428.308837890625,0.371802389621735,-0.410635977983475,0.207017943263054,21.0671043395996,174.811767578125,-0.0427289977669716,22.3177261352539,0.0308989752084017,0.12272460013628,753.018371582031,44.1222724914551,17.322093963623,50.1999855041504,0.0632284507155418
-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%2C1H3,0.554562330245972,242.253311157227,165.937881469727,0.620137691497803,270.899078369141,0.379862278699875,-0.672350704669952,0.202075392007828,23.6414070129395,104.96118927002,-0.102513633668423,15.9924840927124,0.0541195198893547,0.445437699556351,773.195068359375,29.6115169525146,6.29583644866943,68.4231491088867,0.165758773684502
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.946081817150116,445.214569091797,161.541122436523,0.656724810600281,309.046691894531,0.343275219202042,-0.43350550532341,0.246677607297897,16.1208992004395,147.505554199219,-0.0423411652445793,24.2760696411133,0.0342569425702095,0.0539181753993034,594.282348632812,32.3879318237305,1.55254662036896,36.0461349487305,0.235523015260696
-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%2C1-2H3,0.87655919790268,885.220703125,402.462982177734,0.601474940776825,607.418273925781,0.398525029420853,-0.88418298959732,0.149744272232056,38.945613861084,204.955322265625,-0.0621642246842384,26.2666912078857,0.0385645441710949,0.123440816998482,2240.5615234375,44.9873085021973,3.59074831008911,101.724098205566,0.188470810651779
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.781449854373932,372.3896484375,301.824584960938,0.366629034280777,174.712249755859,0.633370935916901,-1.05075907707214,0.189888775348663,10.090277671814,-127.112350463867,-0.112952917814255,13.9872417449951,0.0211741831153631,0.218550175428391,790.572082519531,33.5287590026855,3.55293536186218,63.9165077209473,0.179058328270912
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.652669906616211,251.30973815918,138.055068969727,0.641460835933685,246.993713378906,0.358539164066315,-0.452914416790009,0.305978894233704,24.5321826934814,108.938652038574,-0.091569148004055,11.3652772903442,0.0637118816375732,0.347330123186111,486.401947021484,24.1187229156494,7.34584474563599,59.790771484375,0.172405213117599
-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%2C10-11H2,0.926405847072601,480.022216796875,175.689605712891,0.660932600498199,342.465789794922,0.339067399501801,-0.415090441703796,0.302229881286621,21.3761386871338,166.77619934082,-0.0423984304070473,19.1368980407715,0.0412543006241322,0.0735941380262375,634.332214355469,37.3391036987305,11.17209815979,43.3451118469238,0.0859557464718819
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.950990319252014,356.043670654297,164.698806762695,0.5600905418396,209.693710327148,0.4399094581604,-0.319591373205185,0.415920585393906,12.9698791503906,44.9949035644531,-0.0513665862381458,9.34165573120117,0.0346424616873264,0.049009695649147,271.993743896484,21.4583435058594,7.6316704750061,32.2011451721191,0.176108047366142
-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%2C1-2H3,0.816993176937103,504.008758544922,226.610260009766,0.632667064666748,390.296691894531,0.367332965135574,-0.615605771541595,0.191894248127937,25.662166595459,163.686447143555,-0.0526267513632774,31.8441047668457,0.0415981151163578,0.183006852865219,1033.86169433594,47.0398941040039,0.229527071118355,58.1279754638672,0.20893207192421
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.668898224830627,253.974472045898,129.717987060547,0.658358871936798,249.972763061523,0.341641157865524,-0.372623831033707,0.330432623624802,22.3704032897949,120.254783630371,-0.0710287913680077,11.6196556091309,0.0589174292981625,0.331101775169373,414.124053955078,21.8203449249268,11.5464944839478,49.3393783569336,0.268591731786728
-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%29,0.91153359413147,577.064697265625,114.122131347656,0.819732248783112,518.948059082031,0.180267751216888,-0.329039484262466,0.174070820212364,17.9448070526123,404.825897216797,-0.0284689292311668,39.9429664611816,0.0283456854522228,0.0884664207696915,1155.53173828125,53.2410316467285,0.827875673770905,35.9676361083984,0.162064149975777
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.913699328899384,664.514404296875,209.774261474609,0.711562931537628,517.504821777344,0.288437068462372,-0.41952508687973,0.171136468648911,22.6030349731445,307.730590820312,-0.0218139700591564,29.151725769043,0.0310788992792368,0.0863006711006165,1057.81066894531,37.3662757873535,1.17440974712372,38.4678802490234,0.237855464220047
-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%2C1H3,0.858927309513092,640.225402832031,99.256362915039,0.866837561130524,646.121520996094,0.133162468671799,-0.394985616207123,0.13060274720192,28.6913166046143,546.865173339844,-0.0356021411716938,55.077522277832,0.0384923070669174,0.141072705388069,2210.93505859375,77.724479675293,0.509560286998749,55.2283668518066,0.0881723538041115
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.935590863227844,304.380432128906,107.874641418457,0.668419778347015,217.460357666016,0.331580191850662,-0.276391744613647,0.382344335317612,12.4490804672241,109.585716247559,-0.0458563081920147,12.641655921936,0.0382654219865799,0.0644091591238976,271.186004638672,19.0383434295654,2.2184112071991,27.3677425384521,0.249167785048485
-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%29,0.84491217136383,350.973846435547,133.141647338867,0.679483234882355,282.255218505859,0.320516735315323,-0.463835895061493,0.251945078372955,13.0021543502808,149.113571166992,-0.0567483901977539,23.4725189208984,0.0313005596399307,0.155087843537331,601.141723632812,34.0294799804688,1.80095255374908,36.5752563476562,0.157146871089935
-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%2C1-2H3,0.887557983398438,694.882080078125,413.04296875,0.472429066896439,369.871612548828,0.527570903301239,-1.10220968723297,0.148322567343712,19.958812713623,-43.1713562011719,-0.0651629790663719,31.3809337615967,0.0254929643124342,0.112442038953304,1635.67785644531,67.0950698852539,2.00220370292664,70.9758605957031,0.127829790115356
-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%29,0.903297066688538,477.597259521484,250.730804443359,0.525783717632294,277.995880126953,0.474216282367706,-0.59812343120575,0.205817252397537,22.8331527709961,27.265064239502,-0.0620149709284306,16.5680694580078,0.0431851707398891,0.0967029333114624,666.876770019531,31.7919292449951,4.24933481216431,55.6221199035645,0.138632729649544
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,1.0,464.132476806641,450.881378173828,0.0285502690821886,13.2511072158813,0.971449732780457,-1.60454154014587,0.097042717039585,0.498408377170563,-437.630279541016,-0.145563438534737,5.71320676803589,0.00107384938746691,0.0,766.606628417969,42.2467918395996,4.04865598678589,68.0591278076172,0.136416077613831
-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%2C1-2H3,0.940635859966278,624.781311035156,147.671157836914,0.777674555778503,516.54052734375,0.222325429320335,-0.424285590648651,0.161730065941811,26.568998336792,368.869384765625,-0.0235301330685616,35.9321403503418,0.0400008000433445,0.0593641437590122,1267.58068847656,46.6918601989746,1.51533734798431,42.1979866027832,0.154849767684937
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.768458604812622,364.897521972656,344.551696777344,0.274388879537582,130.291763305664,0.725611090660095,-0.739443182945251,0.25131094455719,19.0076904296875,-214.259918212891,-0.121908731758595,3.0,0.0400293804705143,0.231541410088539,483.895233154297,25.0,13.722785949707,76.8952560424805,0.15365169942379
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.82597553730011,376.632476806641,122.293502807617,0.731803715229034,333.691528320312,0.268196314573288,-0.323560804128647,0.268659442663193,17.1834907531738,211.398025512695,-0.0473970174789429,25.1937255859375,0.0376843325793743,0.17402446269989,550.115295410156,34.546272277832,7.0466775894165,38.7958221435547,0.251579195261002
-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%2C1H2,1.0,528.153137207031,409.531219482422,0.224597588181496,118.621925354004,0.775402426719666,-0.930504739284515,0.13970097899437,6.53558111190796,-290.909301757812,-0.113988116383553,9.9192419052124,0.0123744057491422,0.0,633.798645019531,39.0407562255859,7.44346570968628,66.7387619018555,0.191200703382492
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.789565324783325,407.352783203125,320.538421630859,0.378705561161041,195.381896972656,0.621294438838959,-0.739307284355164,0.229636758565903,19.0026779174805,-125.156517028809,-0.0796049013733864,11.8088283538818,0.036832582205534,0.210434690117836,613.917724609375,30.6511726379395,7.66463851928711,60.0724639892578,0.277622014284134
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.849827110767365,283.483337402344,56.1324653625488,0.83172595500946,277.445220947266,0.16827404499054,-0.0747674182057381,0.673323392868042,11.1000022888184,221.312744140625,-0.0458008199930191,11.8900699615479,0.0332756154239178,0.150172889232635,148.21501159668,18.0299301147461,33.729679107666,26.3781318664551,0.298523545265198
-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,0.765803754329681,436.740661621094,254.654632568359,0.553475320339203,315.648986816406,0.446524649858475,-0.703332722187042,0.238341644406319,25.9819145202637,60.9943656921387,-0.06875379383564,17.3814830780029,0.0455580353736877,0.234196230769157,898.300231933594,43.660514831543,3.40742516517639,65.1924514770508,0.134508371353149
-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%2C1H3,0.928669810295105,710.520385742188,301.384918212891,0.606081545352936,463.709808349609,0.393918454647064,-0.717851638793945,0.186596125364304,21.8517971038818,162.32487487793,-0.0526413768529892,28.4317264556885,0.0285609047859907,0.0713301748037338,1394.25952148438,49.8462753295898,1.90242838859558,62.1274375915527,0.155044466257095
-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%2C1-2H3,0.796726047992706,549.661437988281,236.848968505859,0.656690955162048,453.051177978516,0.343309074640274,-0.88690710067749,0.137586772441864,31.9267482757568,216.202194213867,-0.0614026561379433,30.506519317627,0.0462773479521275,0.203273937106133,1782.29296875,57.3654823303223,2.26870441436768,74.2884521484375,0.114425502717495
-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%2C1-3H3,0.921306729316711,602.505554199219,233.210861206055,0.643391251564026,420.757598876953,0.356608718633652,-0.599932909011841,0.229582443833351,24.7123508453369,187.546737670898,-0.0517770387232304,22.7245197296143,0.0377882905304432,0.0786932781338692,1100.18957519531,46.1974792480469,5.20444488525391,58.5729026794434,0.125223264098167
-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%29,0.658367455005646,252.408813476562,279.220581054688,0.271698385477066,104.165328979492,0.728301644325256,-1.06368792057037,0.223513722419739,16.493896484375,-175.055252075195,-0.130874291062355,6.15762090682983,0.0430216528475285,0.341632544994354,559.936950683594,22.9043788909912,8.0331563949585,66.6692581176758,0.213192000985146
-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%2C3-4H2,0.82266628742218,389.196624755859,233.314895629883,0.506829500198364,239.77685546875,0.493170499801636,-0.596280932426453,0.230439200997353,13.1907997131348,6.46195316314697,-0.0727636367082596,16.1816558837891,0.0278821159154177,0.177333727478981,572.004211425781,33.3183441162109,7.17953538894653,47.6146774291992,0.273214757442474
-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%2C1-6H3,0.848167657852173,516.965881347656,139.197769165039,0.771623134613037,470.311279296875,0.228376865386963,-0.337625473737717,0.243584915995598,21.9014644622803,331.113494873047,-0.0427827425301075,30.6097965240479,0.0359329581260681,0.151832342147827,901.079772949219,57.234203338623,8.06081962585449,47.9779319763184,0.147323623299599
-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%29,0.847222328186035,600.151123046875,353.599548339844,0.500829994678497,354.775421142578,0.499170035123825,-1.27004063129425,0.140498638153076,29.2332534790039,1.17585563659668,-0.0691792741417885,25.6525192260742,0.0412680506706238,0.152777656912804,1802.32165527344,64.6894836425781,1.98461592197418,78.2381210327148,0.0862621292471886
-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%2C1H3,0.910671889781952,533.185119628906,205.563568115234,0.648900628089905,379.921905517578,0.351099342107773,-0.592743217945099,0.226943075656891,21.981502532959,174.358322143555,-0.0518882498145103,25.7773475646973,0.037544060498476,0.0893281251192093,988.445434570312,47.1046524047852,3.20568823814392,52.3613166809082,0.125015407800674
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.877451539039612,475.427215576172,302.702087402344,0.441331088542938,239.125244140625,0.558668911457062,-0.460053414106369,0.435182571411133,14.9741888046265,-63.5768508911133,-0.052304707467556,14.6316909790039,0.0276364590972662,0.122548446059227,446.184661865234,29.2503089904785,15.9380483627319,43.3143081665039,0.26457804441452
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.850963890552521,441.523742675781,177.837478637695,0.657247722148895,341.013854980469,0.342752277851105,-0.49507012963295,0.216043516993523,15.5364723205566,163.176391601562,-0.0487756989896297,21.0528984069824,0.0299439765512943,0.149036109447479,749.426940917969,33.6631011962891,1.76581740379333,40.843807220459,0.203545659780502
-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%29,0.729680180549622,371.195709228516,329.016571044922,0.35323366522789,179.693542480469,0.646766364574432,-0.854271709918976,0.252183794975281,23.2663326263428,-149.323043823242,-0.101677678525448,9.60003471374512,0.0457359366118908,0.270319789648056,671.922180175781,26.3599643707275,4.04341411590576,74.9907989501953,0.216135889291763
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.99245548248291,391.310150146484,95.9481353759766,0.75665271282196,298.336700439453,0.243347257375717,-0.145471259951591,0.584441304206848,11.3895235061646,202.388565063477,-0.0353243462741375,17.2716903686523,0.0288865379989147,0.00754453474655747,235.700653076172,20.7483081817627,1.73853480815887,25.3173770904541,0.10148011893034
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.781503319740295,359.796722412109,229.436187744141,0.501648783683777,230.954345703125,0.498351216316223,-0.606341242790222,0.273010402917862,15.1065979003906,1.51815831661224,-0.0803668349981308,13.1328630447388,0.0328125730156898,0.218496695160866,560.154724121094,26.4271373748779,1.39950478076935,52.1067276000977,0.236988395452499
-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%29,0.828510165214539,401.545196533203,150.703643798828,0.689052402973175,333.955688476562,0.310947597026825,-0.435490071773529,0.240300014615059,17.5294609069824,183.252029418945,-0.049604132771492,21.5501041412354,0.0361686237156391,0.171489834785461,678.77783203125,34.6278953552246,1.9709198474884,41.5705680847168,0.202323764562607
-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%2C1-2H3,0.950105428695679,610.579772949219,281.829620361328,0.561453104019165,360.814605712891,0.438546895980835,-0.52888023853302,0.231572359800339,20.3655376434326,78.9849624633789,-0.0248120632022619,21.522518157959,0.0316902212798595,0.0498945489525795,775.018249511719,41.3974800109863,5.51994609832764,36.3108673095703,0.17748561501503
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.945891499519348,336.209716796875,89.0484466552734,0.749471366405487,266.393707275391,0.250528663396835,-0.184679329395294,0.443858057260513,14.4683904647827,177.345260620117,-0.0291657485067844,13.5516910552979,0.0407053306698799,0.054108489304781,262.017211914062,25.6083087921143,8.53647232055664,24.8351268768311,0.160715565085411
-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%2C1-8H3,0.918785989284515,788.013305664062,127.016998291016,0.851904213428497,730.650939941406,0.148095771670341,-0.295342057943344,0.158144548535347,36.4593544006348,603.633972167969,-0.0160186123102903,48.7886924743652,0.0425098687410355,0.0812140107154846,1710.41638183594,84.169303894043,0.189158633351326,50.1980018615723,0.144716680049896
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.810526072978973,310.801055908203,215.202896118164,0.438780635595322,168.253036499023,0.561219394207001,-0.609848916530609,0.3162781894207,19.0827808380127,-46.9498672485352,-0.0933007299900055,13.262035369873,0.0497652515769005,0.189473912119865,416.682312011719,22.059965133667,9.58370780944824,54.8595008850098,0.262807488441467
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.753741979598999,315.925109863281,222.751510620117,0.468553900718689,196.390747070312,0.531446099281311,-0.668157517910004,0.274989813566208,16.8124446868896,-26.3607692718506,-0.0936861336231232,10.2732419967651,0.0401115491986275,0.246258035302162,526.964172363281,24.8467578887939,4.73016405105591,56.0802612304688,0.234850436449051
-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%2C1-2H3,0.88428544998169,569.548645019531,161.162460327148,0.749777972698212,482.915374755859,0.250222027301788,-0.386565625667572,0.192325428128242,17.1071472167969,321.752899169922,-0.0480497926473618,34.9685897827148,0.0265606846660376,0.115714564919472,995.029663085938,54.3294105529785,2.19088411331177,48.0549545288086,0.108553983271122
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.553144156932831,168.85578918457,151.176315307617,0.504770934581757,154.089126586914,0.495229035615921,-0.468013226985931,0.363418102264404,23.8109798431396,2.91281270980835,-0.0998829007148743,5.69282817840576,0.0780009031295776,0.446855872869492,288.489288330078,13.5111722946167,12.8854198455811,54.3017807006836,0.232274770736694
-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%2C1-4H3,0.96478420495987,514.936096191406,119.93465423584,0.775290429592133,413.797241210938,0.224709555506706,-0.204202204942703,0.380395710468292,15.3890342712402,293.862579345703,-0.0176518484950066,22.9137268066406,0.0288328938186169,0.03521578758955,485.022674560547,38.5442733764648,4.20329618453979,24.8103885650635,0.0838930830359459
-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%2C1H3,0.923255860805511,490.253723144531,256.475769042969,0.516999542713165,274.529479980469,0.483000427484512,-0.88534164428711,0.170876055955887,16.5749397277832,18.0537109375,-0.0771301463246346,21.1786918640137,0.0312142688781023,0.0767441317439079,973.334655761719,37.7413101196289,0.538500547409058,57.5314559936523,0.227331206202507
-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%2C1H3,0.922116994857788,556.576232910156,203.593063354492,0.662693738937378,399.992156982422,0.3373062312603,-0.652035355567932,0.176680400967598,22.6857242584229,196.39909362793,-0.0488794781267643,29.6093463897705,0.0375849567353725,0.0778829827904701,1166.77026367188,49.6666526794434,0.362279325723648,52.1886558532715,0.109845764935017
-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%2C1-2H3,0.880681216716766,535.846130371094,276.385498046875,0.545751094818115,332.0595703125,0.454248905181885,-0.746620774269104,0.225677773356438,21.5770301818848,55.6740684509277,-0.0580677315592766,21.2053127288818,0.0354625768959522,0.119318783283234,1000.06341552734,47.3546867370605,3.5670108795166,56.9080543518066,0.1844652146101
-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%2C1-3H3,0.911216855049133,438.727386474609,143.013488769531,0.702967464923859,338.460662841797,0.297032535076141,-0.419462203979492,0.260415077209473,14.6803379058838,195.447174072266,-0.0511513948440552,27.1381397247314,0.0304903965443373,0.0887831151485443,679.926208496094,42.8598594665527,3.41150999069214,39.3084106445312,0.162676706910133
-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%2C1-2H3,0.862069427967072,477.270385742188,279.272125244141,0.495564877986908,274.361236572266,0.504435122013092,-0.57626885175705,0.244082674384117,12.313985824585,-4.9108738899231,-0.0731613710522652,16.7612762451172,0.0222421307116747,0.137930572032928,632.47314453125,37.2787246704102,9.01570320129395,52.8185615539551,0.193198636174202
-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,1.0,441.403076171875,356.830474853516,0.191599458456039,84.5725936889648,0.808400511741638,-0.929860353469849,0.143333062529564,4.37148809432983,-272.257873535156,-0.114552870392799,8.40603542327881,0.00990361999720335,0.0,507.722564697266,36.1939659118652,9.13556671142578,54.935474395752,0.199757322669029
-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%29,0.782741129398346,363.443298339844,283.570739746094,0.389278918504715,180.750457763672,0.610721051692963,-0.782525897026062,0.257707685232162,15.0528907775879,-102.820274353027,-0.087435930967331,12.4596557617188,0.0324191339313984,0.217258855700493,594.941589355469,27.9403438568115,2.97972440719604,55.6512451171875,0.225037544965744
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.873587548732758,334.81396484375,187.564727783203,0.510611176490784,195.698471069336,0.489388823509216,-0.57988053560257,0.23834852874279,29.1271305084229,8.13374710083008,-0.0810391306877136,11.1192417144775,0.0759977176785469,0.126412466168404,454.131469726562,17.7207584381104,5.58787536621094,60.1864471435547,0.159442588686943
-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%2C1-2H3,0.80983293056488,670.997802734375,288.454742431641,0.651861548423767,540.108520507812,0.348138451576233,-0.575849890708923,0.188477098941803,30.660888671875,251.653793334961,-0.0535594783723354,25.6525192260742,0.0370048843324184,0.19016706943512,1370.51232910156,38.5234794616699,3.40843486785889,75.0383071899414,0.188497796654701
-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%29,0.689476132392883,342.670501708984,192.352157592773,0.612974464893341,304.649078369141,0.387025505304337,-0.638468503952026,0.190349236130714,25.965841293335,112.296913146973,-0.0883486047387123,15.7584838867188,0.0522450245916843,0.310523867607117,819.893310546875,28.6815166473389,6.53688478469849,69.8752059936523,0.114171490073204
-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%2C1-9H3,0.920443415641785,944.6044921875,127.339820861816,0.875917255878448,898.909606933594,0.12408272176981,-0.514960706233978,0.0910835489630699,33.6759757995605,771.569763183594,-0.0265484303236008,94.9256973266602,0.0328146144747734,0.0795566141605377,4259.07958984375,129.580307006836,1.84689676761627,60.9212875366211,0.0630519837141037
-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%2C1-4H3,0.739184081554413,354.139709472656,230.459487915039,0.518969535827637,248.635925292969,0.481030464172363,-0.62432062625885,0.277091830968857,22.7317867279053,18.1764278411865,-0.0734702572226524,10.6616563796997,0.0474473051726818,0.260815918445587,621.809143066406,32.3803443908691,6.41559505462646,57.9310493469238,0.167824178934097
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.844188034534454,301.592987060547,224.507217407227,0.371582567691803,132.750869750977,0.628417432308197,-0.404365986585617,0.398005217313766,13.2456798553467,-91.756332397461,-0.0916216149926186,4.77962112426758,0.0370759405195713,0.155811995267868,229.883850097656,19.7803783416748,22.1549987792969,45.9782409667969,0.243153855204582
-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%2C3H2,0.983563303947449,472.349945068359,319.906921386719,0.333865284919739,160.336639404297,0.666134715080261,-0.719961583614349,0.142608597874641,8.26857089996338,-159.570266723633,-0.0901176705956459,11.2656564712524,0.0172174517065287,0.0164366848766804,519.049499511719,39.5343437194824,7.12050151824951,51.5470008850098,0.212239563465118
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.778452515602112,333.925628662109,243.974472045898,0.431243032217026,184.986373901367,0.568756997585297,-0.562972068786621,0.275543302297592,11.534462928772,-58.9880981445312,-0.0626472234725952,14.7172422409058,0.0268893148750067,0.221547484397888,424.597808837891,30.4027576446533,13.9836397171021,38.4076690673828,0.261026412248611
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.997591197490692,234.43798828125,209.440063476562,0.108781062066555,25.5639896392822,0.891218960285187,-0.283845454454422,0.406662255525589,2.46656847000122,-183.876083374023,-0.0939190983772278,4.09320688247681,0.0104958554729819,0.00240879133343697,74.8467407226562,10.7067928314209,26.4916324615479,24.5379390716553,0.706184029579163
-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%29,0.921553611755371,438.720794677734,125.05436706543,0.737317442893982,351.012115478516,0.26268258690834,-0.38141855597496,0.18077327311039,17.2971706390381,225.957748413086,-0.040118370205164,22.5313129425049,0.0363335162401199,0.0784463584423065,691.254821777344,32.4286880493164,2.16163039207458,36.396183013916,0.120288386940956
-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%2C1-2H3,0.94703632593155,719.028015136719,285.833557128906,0.623526811599731,473.406616210938,0.376473158597946,-0.549841463565826,0.238722547888756,25.9575252532959,187.57307434082,-0.0457826070487499,21.490104675293,0.0341888181865215,0.0529636852443218,1108.87512207031,46.3058967590332,4.71819162368774,60.7175178527832,0.190260201692581
-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%2C1H2,0.974712014198303,378.197845458984,253.525772094727,0.346599608659744,134.48405456543,0.653400421142578,-0.408083617687225,0.178326770663261,10.5594625473022,-119.041717529297,-0.0633749440312386,6.72603511810303,0.0272144209593534,0.0252879653126001,242.332962036133,22.1939659118652,11.515341758728,35.1495628356934,0.469980090856552
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.99245548248291,391.310150146484,95.9481353759766,0.75665271282196,298.336700439453,0.243347257375717,-0.145471259951591,0.584441304206848,11.3895235061646,202.388565063477,-0.0353243462741375,17.2716903686523,0.0288865379989147,0.00754453474655747,235.700653076172,20.7483081817627,1.73853480815887,25.3173770904541,0.10148011893034
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.934272646903992,415.062316894531,90.4683837890625,0.7963627576828,353.794128417969,0.203637227416039,-0.165711998939514,0.328635334968567,11.4941339492798,263.325744628906,-0.0238982755690813,23.8025188446045,0.0258723925799131,0.0657273456454277,361.523406982422,31.977481842041,7.49668788909912,22.1112422943115,0.320891827344894
-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%29,0.89422619342804,543.503845214844,136.074615478516,0.776116609573364,471.717803955078,0.223883360624313,-0.468635946512222,0.166146785020828,22.3920822143555,335.643188476562,-0.0401223488152027,37.3157958984375,0.0368416607379913,0.105773828923702,1272.23999023438,55.7582054138184,0.563068926334381,46.7781410217285,0.113800436258316
-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%2C1-3H3,0.932035684585571,597.928527832031,174.512390136719,0.727974534034729,467.017242431641,0.272025436162949,-0.449301093816757,0.177692741155624,18.4610271453857,292.504852294922,-0.0447889305651188,34.2953834533691,0.0287765767425299,0.0679643452167511,1059.60668945312,55.8426170349121,0.0,47.1944541931152,0.101528771221638
-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%2C2-4H3,0.878095030784607,892.906433105469,371.767517089844,0.63439929485321,645.100158691406,0.36560070514679,-0.655216336250305,0.18944451212883,51.113468170166,273.332611083984,-0.0468721650540829,38.5493812561035,0.0502656064927578,0.121904969215393,1822.39331054688,56.8846168518066,0.517935812473297,98.7762603759766,0.170791789889336
-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%2C1-3H3,0.81104052066803,525.898315429688,202.755401611328,0.687310576438904,445.668853759766,0.312689423561096,-0.547369182109833,0.176204532384872,26.3605632781982,242.913452148438,-0.0516117885708809,35.0597267150879,0.0406532660126686,0.188959509134293,1135.07983398438,49.3622741699219,1.41008746623993,59.8269004821777,0.180602863430977
-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%2C1-2H3,0.912574410438538,704.536865234375,286.638061523438,0.628722667694092,485.394165039062,0.371277332305908,-0.783077299594879,0.180640920996666,28.5506439208984,198.756103515625,-0.0434590317308903,28.2865180969238,0.0369811542332172,0.087425597012043,1628.32702636719,50.3054809570312,0.88998955488205,62.1024169921875,0.149669989943504
-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%2C1-3H3,0.987377166748047,534.485778808594,163.661666870117,0.697661161422729,377.657073974609,0.302338808774948,-0.340828776359558,0.270503222942352,18.5864582061768,213.995407104492,-0.020073676481843,28.1041393280029,0.0343355163931847,0.0126228109002113,610.232604980469,48.3558616638184,0.709060966968536,29.4527149200439,0.0564989633858204
-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%2C1-5H3,0.928800821304321,744.543579101562,163.685501098633,0.795806169509888,637.9326171875,0.204193860292435,-0.436481237411499,0.145988583564758,28.6819972991943,474.247131347656,-0.0221854783594608,41.0926246643066,0.0357801280915737,0.0711991935968399,1713.52502441406,75.2233734130859,0.519698679447174,46.4662780761719,0.137307420372963
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.944828808307648,581.870666503906,115.243804931641,0.812869668006897,500.603912353516,0.187130361795425,-0.226916924118996,0.256897121667862,22.56640625,385.360107421875,-0.0250029321759939,30.7661056518555,0.0366428345441818,0.0551711656153202,746.78564453125,39.4378967285156,2.49480319023132,37.9644050598145,0.245280534029007
-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,0.93113774061203,516.012329101562,395.381713867188,0.286538690328598,158.792297363281,0.713461339473724,-0.980699956417084,0.266569197177887,11.271653175354,-236.589416503906,-0.118765249848366,10.3220348358154,0.0203395560383797,0.0688622668385506,761.748962402344,36.995964050293,10.1727275848389,77.088264465332,0.166993767023087
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.865025639533997,305.713958740234,78.2387390136719,0.778621435165405,275.177307128906,0.221378564834595,-0.131928816437721,0.49388512969017,8.51207160949707,196.938568115234,-0.0434960685670376,16.2628974914551,0.0240851305425167,0.134974345564842,210.615509033203,25.9771022796631,23.5593566894531,23.8842792510986,0.261582762002945
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.856199085712433,344.452331542969,127.258850097656,0.683674931526184,275.045166015625,0.316325098276138,-0.251507461071014,0.438508450984955,20.1194248199463,147.786315917969,-0.0521093010902405,11.0948629379272,0.0500105023384094,0.143800899386406,319.868591308594,20.2231369018555,7.84260416030884,41.0832061767578,0.156082570552826
-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%29,0.861886382102966,421.215545654297,134.317184448242,0.725161731243134,354.396362304688,0.274838268756866,-0.456139266490936,0.209964796900749,16.5473918914795,220.079162597656,-0.055943850427866,35.5477256774902,0.0338590852916241,0.138113602995872,811.100402832031,39.8202743530273,4.3949761390686,43.8879089355469,0.224417462944984
-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%29,0.961678206920624,1175.15771484375,374.527526855469,0.69350928068161,847.458862304688,0.306490749120712,-1.05396604537964,0.0869698524475098,34.6571769714355,472.931365966797,-0.0353383310139179,65.89990234375,0.0283613428473473,0.0383217856287956,4202.189453125,111.224098205566,0.427766114473343,77.8401336669922,0.0857325345277786
-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%29,0.549874782562256,196.93994140625,130.990280151367,0.63426285982132,227.16389465332,0.365737110376358,-0.571097016334534,0.218828082084656,16.1368560791016,96.1736221313477,-0.112630046904087,21.8544845581055,0.0450556129217148,0.450125217437744,559.256286621094,24.7395153045654,6.11979961395264,56.4757766723633,0.176452904939651
-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,0.731411099433899,253.567230224609,120.883644104004,0.651312828063965,225.798599243164,0.348687142133713,-0.295148015022278,0.423157691955566,20.5565071105957,104.914962768555,-0.0586209669709206,8.97244930267334,0.0592949502170086,0.268588900566101,293.450958251953,22.4095516204834,13.3525638580322,40.8793563842773,0.257407873868942
-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%2C1-5H3,0.941393375396729,727.454467773438,140.228393554688,0.818531453609467,632.513916015625,0.181468516588211,-0.32241889834404,0.18924942612648,23.585729598999,492.285491943359,-0.0198891814798117,46.012622833252,0.0305221155285835,0.0586066022515297,1372.94738769531,64.0433731079102,0.803051710128784,38.9549407958984,0.200254559516907
-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%2C1-2H3,0.90355110168457,689.132385253906,176.146408081055,0.76904684305191,586.546875,0.230953127145767,-0.498183339834213,0.175373822450638,28.1700477600098,410.400482177734,-0.0389723069965839,42.3762092590332,0.0369349606335163,0.0964488685131073,1645.18713378906,57.4537887573242,0.414539128541946,57.8939628601074,0.07382932305336
-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%2C2-6H3,0.922686398029327,912.195129394531,289.562072753906,0.707107663154602,699.067626953125,0.292892336845398,-0.447203993797302,0.201241239905357,34.1158409118652,409.505554199219,-0.0353288277983665,32.2553825378418,0.0345082096755505,0.077313631772995,1509.49365234375,53.1826171875,0.99721521139145,69.04296875,0.174209371209145
-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%29,0.793498992919922,486.803680419922,389.612182617188,0.364924967288971,223.877807617188,0.635075032711029,-1.532191157341,0.145358383655548,25.7922496795654,-165.734375,-0.0926902145147324,24.424898147583,0.0420418418943882,0.206501021981239,1480.11486816406,46.019100189209,3.1212899684906,82.6567687988281,0.125199198722839
-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%2C1-4H3,0.87301379442215,566.56884765625,182.63493347168,0.718581795692444,466.345520019531,0.281418234109879,-0.493879467248917,0.181520789861679,19.2031898498535,283.710571289062,-0.0333584658801556,43.5449676513672,0.029589781537652,0.126986220479012,1138.93872070312,57.2810325622559,0.248136281967163,40.852180480957,0.13701120018959
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,1.0,244.913909912109,167.813369750977,0.314806699752808,77.1005401611328,0.685193300247192,-0.189414888620377,0.398324877023697,5.49660682678223,-90.7128295898438,-0.0701402723789215,3.0264139175415,0.0224430151283741,0.0,67.7040252685547,9.21358585357666,28.6581439971924,22.674934387207,0.589040040969849
-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%2918,0.98357880115509,506.709564208984,506.709564208984,0.0164211802184582,8.45968723297119,0.98357880115509,-1.77302622795105,0.0877137333154678,1.92321717739105,-498.249877929688,-0.147584065794945,5.03999996185303,0.0037331753410399,0.0164211802184582,928.658325195312,43.7599983215332,3.39490938186646,77.953987121582,0.126115366816521
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.940311193466187,632.978759765625,132.439804077148,0.803256213665009,540.718994140625,0.19674377143383,-0.196951642632484,0.28009632229805,14.8915853500366,408.279205322266,-0.0257321745157242,37.95458984375,0.022121949121356,0.0596888028085232,673.870056152344,52.2554092407227,10.8325281143188,32.2134246826172,0.235120132565498
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.82134473323822,244.18977355957,78.3997955322266,0.736298322677612,218.905059814453,0.26370170712471,-0.186482429504395,0.441959112882614,10.9757280349731,140.505264282227,-0.0496102198958397,11.6196556091309,0.0369174219667912,0.17865526676178,210.245635986328,15.7383441925049,2.24039578437805,25.7250881195068,0.403482526540756
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.479292303323746,116.355529785156,63.0522079467773,0.740275025367737,179.713073730469,0.259724974632263,-0.204343736171722,0.5,20.2029190063477,116.660865783691,-0.102171868085861,6.559241771698,0.083219975233078,0.520707726478577,191.000366210938,9.12475776672363,17.4575443267822,45.0067024230957,0.266700953245163
-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%29,0.832794189453125,636.596252441406,412.519378662109,0.460342824459076,351.890686035156,0.539657175540924,-1.06837773323059,0.165490463376045,20.5112972259521,-60.6286964416504,-0.0570027530193329,23.8005199432373,0.0268328469246626,0.167205825448036,1513.32861328125,46.9614791870117,4.22754383087158,64.0847778320312,0.147938370704651
-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%2C1-3H3,0.86025869846344,425.941101074219,88.5461959838867,0.821166276931763,406.585174560547,0.178833737969398,-0.290506094694138,0.172782838344574,17.1284503936768,318.038970947266,-0.0332889370620251,32.5665550231934,0.0345937460660934,0.139741271734238,804.315124511719,41.7934455871582,0.122132986783981,33.6108474731445,0.176959216594696
-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%2C1H3,0.86832857131958,514.706298828125,199.320510864258,0.663738965988159,393.434722900391,0.336261063814163,-0.524294376373291,0.185629174113274,22.0440311431885,194.114227294922,-0.0540227517485619,26.0173473358154,0.0371890962123871,0.131671443581581,924.217163085938,46.9826545715332,2.68441009521484,54.0662994384766,0.091624528169632
-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%29,0.800646305084229,383.44677734375,115.530754089355,0.758768916130066,363.390808105469,0.241231054067612,-0.345301479101181,0.237805634737015,22.9206962585449,247.860046386719,-0.0427116304636002,21.5501041412354,0.0478589758276939,0.199353709816933,685.534973144531,32.8678932189941,2.22135853767395,43.3762168884277,0.197957754135132
-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%2C1H3,0.835525810718536,473.380828857422,276.395355224609,0.512157201766968,290.171051025391,0.487842828035355,-0.707493007183075,0.255750954151154,21.8140258789062,13.7757034301758,-0.0630424320697784,15.3192768096924,0.0385021530091763,0.164474189281464,821.661682128906,38.3207244873047,6.40947723388672,57.5317497253418,0.208745092153549
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.380088001489639,130.874557495117,179.310958862305,0.479242235422134,165.016052246094,0.520757734775543,-0.394073009490967,0.436360239982605,31.7239761352539,-14.2949094772339,-0.12451995909214,4.65762090682983,0.0921332761645317,0.619912028312683,260.562561035156,9.3043794631958,21.2502460479736,74.5995635986328,0.369782209396362
-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%29,0.592869102954865,369.469665527344,386.820343017578,0.379289120435715,236.368911743164,0.620710849761963,-1.3885143995285,0.153782457113266,29.7527313232422,-150.451431274414,-0.104679517447948,14.8512420654297,0.0477426871657372,0.407130897045135,1394.05847167969,39.0327568054199,2.38247489929199,94.9878845214844,0.119678124785423
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.167391061782837,50.9874610900879,159.965789794922,0.474834740161896,144.635070800781,0.525165259838104,-0.618641674518585,0.278557449579239,24.9191513061523,-15.3307189941406,-0.151103138923645,6.28882789611816,0.0818092003464699,0.832608938217163,358.818054199219,12.91517162323,10.154239654541,70.9452972412109,0.240680664777756
-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%29,0.847593188285828,725.063598632812,522.089904785156,0.389681309461594,333.348266601562,0.610318720340729,-1.14756512641907,0.190818324685097,24.1852626800537,-188.741653442383,-0.0701145976781845,25.602897644043,0.0282723680138588,0.15240678191185,1608.45642089844,66.9191055297852,2.92364764213562,84.1639709472656,0.126416519284248
-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%2C1-3H3,0.92890077829361,616.353637695312,171.259796142578,0.741895973682404,492.270324707031,0.258104026317596,-0.54462343454361,0.183797463774681,30.0672912597656,321.010528564453,-0.0271892882883549,33.4125900268555,0.0453141331672668,0.071099229156971,1400.11010742188,58.1074104309082,2.28740787506104,48.1082038879395,0.0996808037161827
-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%29,0.727409303188324,720.930725097656,491.810485839844,0.503769874572754,499.283111572266,0.496230095624924,-1.8128525018692,0.107018895447254,53.3220520019531,7.4726300239563,-0.0905168056488037,37.4561386108398,0.0538012273609638,0.272590667009354,3620.71240234375,78.2738571166992,2.24316358566284,143.032684326172,0.0808632895350456
-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%29,0.447204977273941,156.473083496094,142.238388061523,0.593478202819824,207.652801513672,0.406521797180176,-0.655687570571899,0.230950638651848,19.2160491943359,65.4144058227539,-0.116500563919544,14.7640695571899,0.0549200735986233,0.552795052528381,564.346862792969,24.7579307556152,5.51170349121094,59.9785690307617,0.164570897817612
-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%2C1-2H3,0.882499873638153,619.54541015625,213.304458618164,0.696162462234497,488.730072021484,0.303837567567825,-0.531524837017059,0.22226095199585,30.0185699462891,275.425598144531,-0.0372196212410927,27.2865543365479,0.0427593924105167,0.117500104010105,1228.11938476562,50.1534461975098,6.70319414138794,56.1480293273926,0.120208777487278
-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%29,0.829125881195068,584.185974121094,247.423141479492,0.648836255073547,457.157440185547,0.351163744926453,-0.676952719688416,0.178386002779007,30.4484825134277,209.734283447266,-0.0492852814495564,27.8389339447021,0.0432150475680828,0.170874118804932,1358.24890136719,46.8970680236816,2.33690619468689,65.1739349365234,0.144389986991882
-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%29,0.852506577968597,483.255187988281,154.498687744141,0.727450132369995,412.365203857422,0.272549897432327,-0.469674199819565,0.182858094573021,17.6690940856934,257.866485595703,-0.0474570505321026,27.676139831543,0.0311699043959379,0.147493407130241,976.853576660156,46.1018600463867,2.36945390701294,44.5707817077637,0.170403689146042
-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%29,0.858271062374115,676.543518066406,301.186340332031,0.617911458015442,487.076873779297,0.382088541984558,-1.11813235282898,0.120415985584259,40.3391532897949,185.890533447266,-0.0707560554146767,38.4851417541504,0.0511747226119041,0.141728967428207,2306.74951171875,53.0148582458496,1.78324151039124,96.1135482788086,0.133031189441681
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.936317026615143,368.891021728516,180.654907226562,0.541462779045105,213.325988769531,0.458537220954895,-0.436919867992401,0.363700062036514,12.4567699432373,32.6710815429688,-0.0661374777555466,13.4176559448242,0.0316177010536194,0.0636829882860184,375.406982421875,25.3783435821533,4.71278285980225,38.513671875,0.110492341220379
-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%29,0.703003346920013,478.433380126953,326.902984619141,0.5196533203125,353.653350830078,0.480346709489822,-0.675349354743958,0.231354102492332,48.0357131958008,26.750358581543,-0.0679767802357674,13.9148626327515,0.0705830082297325,0.296996653079987,956.836547851562,32.4251365661621,12.4592361450195,94.297737121582,0.202693626284599
-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%2C1H3,0.93088299036026,489.145751953125,223.449127197266,0.574758648872375,302.01513671875,0.425241321325302,-0.482871145009995,0.232245922088623,17.9416103363037,78.5660171508789,-0.0551875419914722,17.1944847106934,0.0341443009674549,0.0691170170903206,596.676574707031,40.0035171508789,6.25878953933716,46.9406890869141,0.0737694799900055
-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%2C1H2,0.896971940994263,529.274780273438,333.368560791016,0.43503400683403,256.699798583984,0.564966022968292,-0.845085740089417,0.239022552967072,23.2774963378906,-76.6687622070312,-0.0754534006118774,9.07924175262451,0.0394488126039505,0.103028073906898,882.63427734375,41.5647583007812,0.0,67.800163269043,0.145342662930489
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.64525032043457,205.711486816406,113.09733581543,0.64525032043457,205.711486816406,0.354749709367752,-0.0944252014160156,1.0,26.1725597381592,92.6141510009766,-0.0944252014160156,1.7532069683075,0.0820948407053947,0.354749709367752,84.8586654663086,3.52679300308228,113.09733581543,56.2761459350586,0.62640368938446
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.982990622520447,485.435028076172,116.827125549316,0.763428747653961,377.007751464844,0.236571237444878,-0.237378999590874,0.320509254932404,11.8755874633789,260.180603027344,-0.0236051920801401,31.0365180969238,0.024047689512372,0.0170093979686499,495.521057128906,37.5894813537598,1.47869372367859,23.5326557159424,0.218497395515442
-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%2C3H3,1.0,557.740661621094,331.439758300781,0.4057457447052,226.300903320312,0.5942542552948,-0.930752336978912,0.170457869768143,8.9896879196167,-105.138862609863,-0.0724586471915245,23.4058971405029,0.0161180440336466,0.0,873.562805175781,40.394100189209,0.0,49.4028205871582,0.266108602285385
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.816326379776001,278.452392578125,124.085441589355,0.636224269866943,217.018798828125,0.363775730133057,-0.320162028074265,0.352631628513336,14.6730451583862,92.9333572387695,-0.0530155338346958,18.4396553039551,0.0430163070559502,0.18367363512516,300.208679199219,18.0883445739746,2.88221120834351,32.7568664550781,0.352215349674225
-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%29,0.711029708385468,286.689666748047,138.873809814453,0.655573904514313,264.329681396484,0.344426095485687,-0.514919817447662,0.186088606715202,27.7354412078857,125.455871582031,-0.0760126560926437,14.2320699691772,0.0687877014279366,0.28897026181221,602.79248046875,23.8279304504395,6.61527967453003,58.3840065002441,0.126693531870842
-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%2C1-2H3,0.689589500427246,203.681716918945,111.403205871582,0.622830748558044,183.963424682617,0.377169251441956,-0.232037082314491,0.507070124149323,8.45190906524658,72.5602111816406,-0.0837007984519005,9.43324184417725,0.0286149755120277,0.310410499572754,181.711547851562,12.6447582244873,14.2530517578125,33.1743316650391,0.429584622383118
-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,0.608184456825256,356.995971679688,330.170593261719,0.437515705823898,256.815734863281,0.562484323978424,-0.815397024154663,0.197985962033272,29.728141784668,-73.3548583984375,-0.104534104466438,12.1688280105591,0.0506453737616539,0.391815543174744,850.916015625,36.9111709594727,6.67588424682617,91.0882339477539,0.138943001627922
-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,0.787642002105713,305.873657226562,187.924194335938,0.516084551811218,200.416763305664,0.483915477991104,-0.292901754379272,0.595431268215179,19.4532203674316,12.4925680160522,-0.0541166998445988,6.559241771698,0.0500931479036808,0.212357997894287,235.052932739258,15.3627576828003,23.4179039001465,40.4689521789551,0.35981348156929
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.414019256830215,94.6530456542969,62.7042274475098,0.725727200508118,165.91569519043,0.274272799491882,-0.0660191923379898,1.0,17.173469543457,103.211463928223,-0.0660191923379898,1.95000004768372,0.0751179978251457,0.585980772972107,55.0302543640137,5.90999984741211,62.7042274475098,32.266773223877,0.996429562568665
-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%2C1H3,0.857361853122711,684.08935546875,472.395782470703,0.407951414585114,325.504577636719,0.592048585414886,-1.50232601165771,0.123779602348804,21.1899127960205,-146.891204833984,-0.0872438624501228,27.1606903076172,0.0265570916235447,0.142638117074966,2024.67578125,50.9133071899414,1.76960146427155,90.8018264770508,0.164221227169037
-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%2C1H3,0.943812310695648,703.135314941406,244.892028808594,0.671283602714539,500.102813720703,0.328716397285461,-0.563868284225464,0.199832320213318,29.3158283233643,255.210784912109,-0.0277665704488754,27.8389339447021,0.0393503792583942,0.0561876781284809,1277.93725585938,51.3750686645508,1.79835534095764,50.001781463623,0.0975745990872383
-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%2C1H3,0.924012839794159,688.426391601562,261.878814697266,0.648503601551056,483.161041259766,0.351496398448944,-0.641628742218018,0.170793071389198,24.2810878753662,221.282211303711,-0.035494688898325,27.6121406555176,0.0325903221964836,0.0759871825575829,1360.01110839844,49.9838600158691,0.958206593990326,50.7260475158691,0.161237567663193
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,333.645782470703,93.8427734375,0.718735337257385,239.803009033203,0.281264692544937,-0.124125681817532,0.139904662966728,10.5765295028687,145.960220336914,-0.016811253502965,10.9320697784424,0.0316998735070229,0.0,147.242126464844,20.7479305267334,1.94471740722656,16.1855335235596,0.140554934740067
-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%2C1H3,0.656150817871094,362.854156494141,157.89306640625,0.714481234550476,395.111145019531,0.285518735647202,-0.595378637313843,0.1882134526968,25.336296081543,237.218078613281,-0.0764190852642059,31.2973823547363,0.0458157397806644,0.343849211931229,1153.1533203125,53.0266189575195,5.07065963745117,67.5963668823242,0.142104625701904
-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%2C1-5H3,0.980283677577972,692.641906738281,197.433883666992,0.720575332641602,509.139007568359,0.279424637556076,-0.368003249168396,0.18506233394146,22.4786643981934,311.705139160156,-0.0157844554632902,29.7637615203857,0.0318136513233185,0.0197162963449955,930.558959960938,52.0762405395508,1.82592940330505,33.6315307617188,0.0738453194499016
-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%2C1-2H3,0.815165042877197,474.063201904297,292.601654052734,0.496863186359406,288.953186035156,0.503136813640594,-1.18287289142609,0.133786827325821,19.9217319488525,-3.64846897125244,-0.0912913829088211,29.0723114013672,0.0342559814453125,0.184834942221642,1367.2333984375,48.8056869506836,1.45545697212219,73.0126800537109,0.128960177302361
-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%2C1-5H3,0.935219466686249,819.705261230469,238.163650512695,0.728273928165436,638.320739746094,0.271726071834564,-0.645798444747925,0.136676371097565,30.9186496734619,400.157104492188,-0.0275167766958475,38.2025871276855,0.0352757573127747,0.0647805631160736,2083.09887695312,66.7514114379883,0.303606271743774,55.0366744995117,0.123581647872925
-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%29,0.718316197395325,373.125030517578,258.183624267578,0.502961575984955,261.260375976562,0.497038394212723,-0.907479107379913,0.190706938505173,15.5220918655396,3.07676458358765,-0.089737817645073,26.2766914367676,0.0298821292817593,0.281683802604675,948.386596679688,37.2053108215332,6.37070035934448,62.1358604431152,0.280305474996567
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.867515563964844,258.288330078125,90.7816162109375,0.695090889930725,206.951766967773,0.304909080266953,-0.203645601868629,0.565056145191193,10.288969039917,116.170150756836,-0.056619331240654,10.9320697784424,0.0345576591789722,0.132484450936317,198.85302734375,18.0299301147461,16.0760669708252,27.1464328765869,0.317084610462189
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.875855624675751,391.80078125,131.899154663086,0.705144464969635,315.435729980469,0.294855505228043,-0.439967811107635,0.185682743787766,17.5552883148193,183.536575317383,-0.0432659648358822,22.9157257080078,0.0392441712319851,0.12414438277483,667.489501953125,34.1842727661133,3.79680824279785,36.9096641540527,0.158848136663437
-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%29,0.806501507759094,385.118286132812,280.058807373047,0.413510471582413,197.45832824707,0.58648955821991,-0.700756788253784,0.288455873727798,21.3863849639893,-82.600471496582,-0.0938164964318275,10.1644487380981,0.0447866357862949,0.193498492240906,570.552978515625,26.0575504302979,10.6054306030273,66.1853713989258,0.183672919869423
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.924798548221588,495.454620361328,128.644683837891,0.759876251220703,407.0986328125,0.240123733878136,-0.250917583703995,0.297245770692825,11.4610729217529,278.453948974609,-0.0290535278618336,35.4977607727051,0.0213928427547216,0.0752014666795731,559.825622558594,43.9702377319336,2.53956651687622,27.0263061523438,0.288928955793381
-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%29,0.826291799545288,510.95703125,313.456207275391,0.493095725774765,304.917388916016,0.506904244422913,-0.909247815608978,0.199650287628174,27.6485748291016,-8.5388240814209,-0.0720792040228844,20.9144840240479,0.0447117649018764,0.173708200454712,1109.193359375,44.4695167541504,6.82297611236572,72.2204513549805,0.164366856217384
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.879992306232452,460.860656738281,84.8342895507812,0.83801281452179,438.875579833984,0.16198718547821,-0.215637281537056,0.261304616928101,20.2484073638916,354.041290283203,-0.0343102551996708,24.6104831695557,0.0386634059250355,0.12000772356987,697.162414550781,29.7375164031982,4.41290378570557,38.2170257568359,0.164815425872803
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.825511395931244,250.952117919922,132.630844116211,0.563708543777466,171.365112304688,0.436291486024857,-0.280894368886948,0.413182497024536,12.268988609314,38.7342681884766,-0.0757154524326324,10.8192415237427,0.040359053760767,0.174488604068756,195.719512939453,14.3807582855225,11.2200288772583,35.2861785888672,0.206047922372818
-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%29,0.809515535831451,402.659423828125,166.136917114258,0.665994644165039,331.27099609375,0.334005355834961,-0.557923316955566,0.166862040758133,32.3300399780273,165.134094238281,-0.060018714517355,17.05810546875,0.0649970397353172,0.190484449267387,830.871276855469,33.1018943786621,4.20189142227173,62.1838226318359,0.113383643329144
-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%2C1-4H3,0.890237092971802,795.691589355469,280.476501464844,0.686196744441986,613.32080078125,0.313803255558014,-0.615465939044952,0.160772353410721,22.5888919830322,332.844329833984,-0.0372601635754108,51.6626930236816,0.0252729468047619,0.109762884676456,1753.01501464844,69.9333038330078,1.34153389930725,55.8919258117676,0.13330814242363
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1.0,462.156494140625,389.690002441406,0.156800776720047,72.4664993286133,0.843199253082275,-0.744039952754974,0.143447697162628,8.26908874511719,-317.223510742188,-0.106258779764175,3.35599994659424,0.017892399802804,0.0,407.807434082031,24.1639995574951,5.93992042541504,57.3772735595703,0.203607723116875
-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%29,0.813103973865509,491.971649169922,208.791748046875,0.654920339584351,396.262054443359,0.345079630613327,-0.633036136627197,0.177508667111397,30.3440589904785,187.470291137695,-0.0528642348945141,23.2341041564941,0.0501510091125965,0.18689601123333,1109.94921875,44.2058944702148,5.32822847366333,62.3297653198242,0.153090953826904
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.944081544876099,433.694366455078,338.442230224609,0.263266772031784,120.940093994141,0.736733257770538,-0.779514729976654,0.343726724386215,7.09283399581909,-217.502136230469,-0.098855972290039,11.6684494018555,0.0154399368911982,0.055918425321579,486.058288574219,33.9695510864258,8.82962989807129,52.5055198669434,0.255542010068893
-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%29,0.93577641248703,571.0576171875,153.744293212891,0.748063445091248,456.505798339844,0.25193652510643,-0.367718517780304,0.201108053326607,18.134407043457,302.761505126953,-0.0269794426858425,39.260555267334,0.0297163520008326,0.0642236098647118,890.701538085938,47.5854454040527,0.515459597110748,34.5986137390137,0.269239515066147
-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%2C1-2H3,0.893042922019958,749.895263671875,408.029754638672,0.514081358909607,431.678192138672,0.485918670892715,-1.30937504768372,0.114997953176498,24.0929641723633,23.6484279632568,-0.0674545168876648,34.1895523071289,0.0286920759826899,0.106957077980042,2262.70947265625,68.8864440917969,1.50978016853333,80.7350616455078,0.154644533991814
-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%2C1-4H3,0.92106556892395,921.827209472656,440.753570556641,0.559610605239868,560.073364257812,0.440389394760132,-0.753888666629791,0.220047265291214,27.1366901397705,119.319786071777,-0.0396741479635239,37.5862083435059,0.0271142683923244,0.0789344608783722,1713.28393554688,61.1297912597656,2.06174302101135,66.8436431884766,0.155232846736908
-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%29,0.739004969596863,440.577209472656,196.295227050781,0.670742988586426,399.881011962891,0.329257041215897,-0.65284252166748,0.164231076836586,35.7791595458984,203.585800170898,-0.0575049519538879,25.3321056365967,0.0600144006311893,0.260995030403137,1182.08325195312,45.0078964233398,4.67243719100952,70.0622482299805,0.141639798879623
-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%29,0.764143824577332,376.776153564453,205.541610717773,0.583138823509216,287.528076171875,0.416861176490784,-0.501971065998077,0.289340764284134,22.3637351989746,81.9864807128906,-0.0842980146408081,13.630069732666,0.0453561320900917,0.23585619032383,593.738952636719,29.1519298553467,9.74803447723389,63.9285316467285,0.182179838418961
-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%29,0.896313905715942,430.358673095703,226.571701049805,0.52811598777771,253.571105957031,0.471883982419968,-0.536855757236481,0.294774770736694,15.2264890670776,26.9993953704834,-0.0579883642494678,15.0720701217651,0.0317124202847481,0.103686109185219,546.251708984375,29.869930267334,6.4220609664917,43.0691833496094,0.19381158053875
-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%29,0.925720274448395,467.657012939453,158.790756225586,0.685675978660583,346.391021728516,0.314323991537094,-0.336667120456696,0.211505696177483,17.3208427429199,187.60026550293,-0.0251810625195503,19.6981048583984,0.0342863574624062,0.0742797031998634,541.091674804688,37.94189453125,1.9373300075531,30.0418586730957,0.191964387893677
-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%2C1-3H3,0.899916410446167,503.074127197266,188.462997436523,0.66287088394165,370.560180664062,0.33712911605835,-0.472561031579971,0.260256469249725,18.5820255279541,182.097183227539,-0.0456670373678207,27.1381397247314,0.0332401692867279,0.100083597004414,783.594604492188,42.8598594665527,1.64542150497437,44.1109580993652,0.163890078663826
-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%29,0.811840355396271,365.495239257812,107.789138793945,0.760578095912933,342.416687011719,0.239421918988228,-0.320888251066208,0.259790599346161,19.6013355255127,234.627532958984,-0.0529182888567448,17.8808975219727,0.0435386076569557,0.18815965950489,603.39404296875,30.7391014099121,7.92383766174316,43.4254570007324,0.163485750555992
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.670067548751831,187.857025146484,183.912475585938,0.344002246856689,96.44287109375,0.655997753143311,-0.565102577209473,0.381202846765518,8.40684127807617,-87.469612121582,-0.118960477411747,6.17082786560059,0.0299863759428263,0.329932421445847,241.509246826172,13.911171913147,9.02152252197266,41.7580490112305,0.356867551803589
-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%2C1-2H3,0.937523305416107,761.889099121094,376.346282958984,0.536896646022797,436.315246582031,0.463103353977203,-0.743598699569702,0.176493629813194,24.0226249694824,59.9689636230469,-0.0500716865062714,30.7508983612061,0.0295604318380356,0.0624766983091831,1304.87939453125,43.8331031799316,1.9200611114502,64.7139587402344,0.285794585943222
-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%29,0.736582934856415,476.306060791016,204.197799682617,0.68421858549118,442.445037841797,0.315781444311142,-0.921593129634857,0.120742648839951,28.8514595031738,238.247222900391,-0.0704873576760292,41.123348236084,0.0446173064410686,0.263417065143585,1887.19641113281,51.2346534729004,1.37544536590576,74.4316024780273,0.0951560586690903
-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%29,0.680956184864044,435.095489501953,209.345932006836,0.672358334064484,429.601928710938,0.327641665935516,-0.800706326961517,0.142010137438774,34.10986328125,220.255996704102,-0.0778059065341949,24.1697254180908,0.0533844232559204,0.319043815135956,1561.49133300781,42.8522758483887,4.49320316314697,83.8237762451172,0.117212854325771
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.901463687419891,456.531616210938,79.7397689819336,0.84254652261734,426.694000244141,0.157453492283821,-0.214657202363014,0.286376029253006,17.2992134094238,346.954223632812,-0.0331783294677734,27.8825531005859,0.0341588892042637,0.098536342382431,690.423889160156,34.6754455566406,7.79681491851807,34.1018409729004,0.154194787144661
-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%29,0.808724880218506,1139.59521484375,570.415283203125,0.595199167728424,838.710571289062,0.404800802469254,-2.23225426673889,0.0711168125271797,53.7973022460938,268.295288085938,-0.059381440281868,68.7759704589844,0.0381777808070183,0.191275104880333,7770.55615234375,110.226028442383,1.03089094161987,137.473236083984,0.0518570058047771
-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%2C1-9H3,0.933502674102783,872.348083496094,154.033996582031,0.835167706012726,780.455078125,0.164832308888435,-0.32010281085968,0.174398750066757,21.5411529541016,626.421081542969,-0.0219349879771471,61.6367645263672,0.0230512619018555,0.066497340798378,1814.76916503906,91.6392364501953,0.0,42.0391578674316,0.135615482926369
-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%2C1-4H3,0.959693729877472,593.847473144531,134.92366027832,0.781955122947693,483.864898681641,0.218044847249985,-0.405217438936234,0.166080102324486,19.8008556365967,348.941223144531,-0.0247727930545807,37.4453468322754,0.0319993905723095,0.0403062514960766,1149.96484375,44.2586517333984,0.340543627738953,35.1299743652344,0.159015119075775
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.495555639266968,171.535736083984,180.965179443359,0.47720330953598,165.18310546875,0.52279669046402,-0.508984744548798,0.266473144292831,22.0645904541016,-15.7820692062378,-0.100970521569252,8.2048282623291,0.0637431740760803,0.504444360733032,337.003295898438,19.1531715393066,13.2121925354004,57.0153617858887,0.309746861457825
-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%29,0.935805559158325,516.076416015625,324.646392822266,0.411316007375717,226.831832885742,0.58868396282196,-0.892569482326508,0.164733573794365,21.1727504730225,-97.814567565918,-0.0703055039048195,14.3988628387451,0.0383927226066589,0.064194418489933,836.15771484375,32.781135559082,1.39246785640717,59.9447021484375,0.112955518066883
-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%2C1-3H3,0.903505563735962,544.352661132812,159.681732177734,0.734963476657867,442.807800292969,0.265036523342133,-0.439489901065826,0.232919707894325,28.6993350982666,283.126068115234,-0.0371396727859974,26.450553894043,0.0476345792412758,0.096494421362877,999.062561035156,47.3514442443848,2.81914782524109,51.0755996704102,0.127043545246124
-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%29,0.78924149274826,338.536804199219,107.088066101074,0.7503422498703,321.851379394531,0.249657765030861,-0.287215232849121,0.282865166664124,17.1581153869629,214.763320922852,-0.0464787520468235,19.634105682373,0.0400012545287609,0.21075850725174,493.467315673828,32.0658950805664,9.0626392364502,37.0946884155273,0.246237322688103
-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%2C1-2H3,0.874007403850555,685.556945800781,325.3330078125,0.585237324237823,459.050506591797,0.414762675762177,-0.847605526447296,0.151633962988853,24.4684429168701,133.717498779297,-0.054391510784626,29.9205532073975,0.0311944894492626,0.125992611050606,1602.95959472656,64.3554458618164,1.9087165594101,67.1322479248047,0.132530823349953
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.516688525676727,187.804931640625,165.141372680664,0.545663416385651,198.336669921875,0.454336583614349,-0.485964953899384,0.300515115261078,26.8167381286621,33.1952934265137,-0.107769653201103,15.4172420501709,0.0737781524658203,0.483311474323273,388.781341552734,15.7367582321167,6.92368841171265,65.988639831543,0.292862862348557
-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%2C1-3H3,0.984945774078369,680.001647949219,229.235809326172,0.667964279651642,461.159210205078,0.332035720348358,-0.373708426952362,0.285534173250198,14.6130523681641,231.923385620117,-0.0251950640231371,33.2229347229004,0.0211662203073502,0.0150542138144374,777.044189453125,47.7230682373047,1.26041185855865,32.0075988769531,0.198510691523552
-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%29,0.236348643898964,86.8082885742188,173.021255493164,0.528923571109772,194.26789855957,0.471076399087906,-0.841415822505951,0.185113176703453,30.3069953918457,21.246639251709,-0.135248079895973,18.8016567230225,0.0825153589248657,0.763651371002197,656.035583496094,19.3543434143066,5.29817247390747,79.9821472167969,0.181984648108482
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.72712904214859,289.373413085938,99.379768371582,0.750281453132629,298.587310791016,0.249718561768532,-0.247998729348183,0.362886160612106,21.8067817687988,199.207534790039,-0.0493567958474159,15.3048982620239,0.0547954402863979,0.272870987653732,395.226226806641,28.5391025543213,12.6185293197632,41.449161529541,0.219309434294701
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.880247354507446,306.984954833984,164.832077026367,0.527361214160919,183.916427612305,0.472638815641403,-0.449647575616837,0.317841172218323,17.0530052185059,19.0843486785889,-0.0698060467839241,7.58844900131226,0.0488977134227753,0.119752623140812,331.783843994141,20.1315517425537,6.94600677490234,41.3977584838867,0.152903541922569
-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,0.925126731395721,483.468536376953,310.664306640625,0.405537635087967,211.93278503418,0.594462335109711,-0.684412360191345,0.198216676712036,18.8882255554199,-98.7315139770508,-0.0755934342741966,17.9776554107666,0.036142997443676,0.0748732835054398,601.672912597656,36.1203422546387,3.58456587791443,58.3931350708008,0.262347221374512
-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%2C1-4H3,0.982546031475067,594.77783203125,141.958129882812,0.765491604804993,463.385375976562,0.234508380293846,-0.301959037780762,0.287156075239182,17.0328903198242,321.42724609375,-0.0179542526602745,32.2553825378418,0.0281375609338284,0.0174539890140295,779.455932617188,50.6206169128418,0.63787454366684,27.9013805389404,0.0722443535923958
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.997572660446167,508.377716064453,291.414672851562,0.428166717290878,218.200073242188,0.571833252906799,-0.393745183944702,0.389582335948944,8.99420166015625,-73.2145843505859,-0.0124404896050692,21.6384830474854,0.0176490228623152,0.00242732791230083,350.903564453125,32.361515045166,0.206534653902054,15.3340587615967,0.156112372875214
-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%29,0.865059971809387,1011.57415771484,598.509826660156,0.48817703127861,570.859008789062,0.511822938919067,-2.20647382736206,0.0701452046632767,46.7569122314453,-27.6508178710938,-0.0760873854160309,44.7465896606445,0.0399847440421581,0.13493999838829,5041.16064453125,99.1574096679688,1.39657998085022,135.731140136719,0.0689190328121185
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.682274580001831,248.109375,207.372314453125,0.429748088121414,156.278030395508,0.570251941680908,-0.702151477336884,0.266094893217087,18.5476741790771,-51.0942726135254,-0.0991835221648216,8.11324214935303,0.0510041452944279,0.317725419998169,447.762847900391,21.7287578582764,5.48653030395508,54.6157989501953,0.237287178635597
-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%2C9H2,0.96470957994461,610.295104980469,241.704193115234,0.61793178319931,390.916320800781,0.38206821680069,-0.567108988761902,0.247503951191902,22.760404586792,149.212142944336,-0.0461816005408764,25.0737266540527,0.0359779745340347,0.0352904051542282,939.007080078125,44.0042724609375,0.422917902469635,51.9758338928223,0.0831072181463242
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,221.852035522461,103.556579589844,0.533217787742615,118.295463562012,0.466782182455063,-0.103130906820297,0.631549954414368,6.73031711578369,14.7388801574707,-0.0584742985665798,3.69962096214294,0.0303369630128145,0.0,49.0160140991211,7.70037889480591,49.3531455993652,19.7029590606689,0.369666755199432
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,1.0,393.236083984375,196.689804077148,0.49981752038002,196.546279907227,0.500182509422302,-0.321116864681244,0.197343394160271,12.2998514175415,-0.143515154719353,-0.0435255095362663,8.90844917297363,0.0312785431742668,0.0,252.457336425781,24.9715518951416,8.40769290924072,29.4156513214111,0.208939373493195
-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%29,0.856924831867218,462.081848144531,243.506774902344,0.548419833183289,295.725860595703,0.451580166816711,-0.591141402721405,0.256106972694397,24.2516670227051,52.2191047668457,-0.053338386118412,15.4188632965088,0.0449744053184986,0.143075168132782,705.882934570312,29.94313621521,5.7109169960022,53.0134658813477,0.168443113565445
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.0,384.243408203125,342.542510986328,0.108527325093746,41.7009124755859,0.891472697257996,-0.671814262866974,0.16666667163372,5.23763799667358,-300.841583251953,-0.111969038844109,2.51999998092651,0.013631041161716,0.0,289.566040039062,23.6399993896484,9.4163999557495,48.2610054016113,0.16666667163372
-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%29,0.76817911863327,594.946960449219,380.437103271484,0.508790075778961,394.052734375,0.491209924221039,-1.70475780963898,0.0964939370751381,34.6277923583984,13.6156377792358,-0.0932304337620735,35.7324829101562,0.0447104535996914,0.231820896267891,2687.888671875,49.543514251709,2.15446162223816,106.83381652832,0.101156875491142
-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%2C1-2H3,0.898025870323181,908.056884765625,625.250915527344,0.381656020879745,385.919128417969,0.618344008922577,-1.44942772388458,0.13219778239727,21.0825004577637,-239.331787109375,-0.0662812739610672,30.2499332427979,0.0208496078848839,0.101974122226238,2370.23071289062,60.5060653686523,1.89371597766876,88.1041412353516,0.184516087174416
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.0,349.296936035156,198.861999511719,0.430679231882095,150.434936523438,0.569320738315582,-0.228830844163895,0.324440598487854,10.0197248458862,-48.4270629882812,-0.0585607998073101,5.21282815933228,0.0286854058504105,0.0,140.395217895508,17.5871715545654,23.0162525177002,30.47483253479,0.180951297283173
-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%29,0.779567837715149,330.932586669922,294.946258544922,0.305204093456268,129.561508178711,0.694795906543732,-0.935127437114716,0.245290100574493,8.11983585357666,-165.384750366211,-0.11612094193697,11.786449432373,0.0191276501864195,0.220432192087173,571.346008300781,29.4535503387451,2.13060283660889,57.4140777587891,0.214238375425339
-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%2C1-2H3,0.901066362857819,839.766784667969,362.471771240234,0.61106926202774,569.498229980469,0.38893073797226,-0.801632881164551,0.161188200116158,30.7021808624268,207.026458740234,-0.0440603718161583,28.3505191802979,0.0329433158040047,0.0989336669445038,1920.90197753906,52.3634796142578,1.18433797359467,71.7651290893555,0.141150578856468
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.937207460403442,281.77783203125,26.2379932403564,0.912731111049652,274.418823242188,0.0872689038515091,-0.0488527603447437,0.58500200510025,12.0631713867188,248.180847167969,-0.0216973312199116,13.5516910552979,0.0401227250695229,0.0627925470471382,168.306411743164,20.3283081054688,11.0442581176758,18.5866222381592,0.211803749203682
-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%29,0.863152742385864,360.686492919922,198.073745727539,0.525993049144745,219.797241210938,0.474006921052933,-0.660217344760895,0.217134490609169,19.0714721679688,21.7234992980957,-0.0777140781283379,18.0040702819824,0.0456396192312241,0.136847257614136,582.028747558594,27.2959308624268,4.43822622299194,51.5459289550781,0.2974873483181
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.744955122470856,320.637054443359,147.198059082031,0.658006012439728,283.213165283203,0.341994017362595,-0.459157854318619,0.234716936945915,18.4404277801514,136.015106201172,-0.0680842325091362,16.6800708770752,0.0428437404334545,0.255044847726822,577.865966796875,27.4759292602539,3.0013279914856,47.7446441650391,0.218195930123329
-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%29,0.789590358734131,530.670104980469,443.836303710938,0.339610666036606,228.246490478516,0.660389304161072,-1.48606765270233,0.152720645070076,20.7228946685791,-215.589828491211,-0.102770045399666,25.929069519043,0.0308338422328234,0.210409641265869,1512.38146972656,46.8309288024902,3.95787262916565,89.7928695678711,0.185181498527527
-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%2C1-3H3,0.98262906074524,742.659484863281,203.927719116211,0.730178773403168,551.860534667969,0.269821256399155,-0.493290096521378,0.20518159866333,26.3477382659912,347.932800292969,-0.0186668019741774,36.357795715332,0.0348612703382969,0.0173709467053413,1381.74011230469,65.0762023925781,1.01674103736877,40.4558868408203,0.0453237965703011
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.952718257904053,351.922515869141,262.373992919922,0.28970593214035,107.01383972168,0.71029406785965,-0.582059502601624,0.365066587924957,10.3590173721313,-155.360137939453,-0.0908656269311905,5.80882787704468,0.0280437432229519,0.0472817197442055,302.699523925781,21.3911724090576,6.37599468231201,43.9236717224121,0.15909019112587
-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%29,0.774414718151093,686.812744140625,256.397247314453,0.710899651050568,630.482482910156,0.289100348949432,-0.849115788936615,0.113970197737217,45.1377258300781,374.085235595703,-0.0605643913149834,37.4797248840332,0.0508949756622314,0.225585252046585,2604.85180664062,53.0762748718262,1.2820680141449,98.851058959961,0.0998442396521568
-InChI%3D1S%2FCClN%2Fc2-1-3,0.386041909456253,84.5800552368164,147.078109741211,0.328703254461288,72.0174102783203,0.671296715736389,-0.178441554307938,0.887264966964722,19.1433963775635,-75.0606994628906,-0.0788456276059151,1.08000004291534,0.0873746573925018,0.613958120346069,58.239143371582,5.03999996185303,55.452335357666,36.4181175231934,1.0
-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,,,,,,,,,,,,30.7776908874512,,,,44.8623085021973,,,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.0,358.068542480469,148.594879150391,0.58500999212265,209.473678588867,0.414990037679672,-0.198680281639099,0.20497927069664,12.3647565841675,60.8787956237793,-0.0293761715292931,8.74565601348877,0.0345318131148815,0.0,171.428604125977,19.4143447875977,9.71460723876953,22.8834400177002,0.130218967795372
-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%2C1-3H3,0.926448166370392,563.105712890625,172.065628051758,0.716909468173981,435.745727539062,0.283090502023697,-0.475385576486588,0.187507718801498,18.1746425628662,263.680114746094,-0.0408325530588627,30.2825546264648,0.0299017820507288,0.0735518634319305,1020.67980957031,48.5154457092285,1.94376254081726,42.9931335449219,0.164692342281342
-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%29,0.866998732089996,643.457336425781,325.735656738281,0.56110155582428,416.430725097656,0.438898414373398,-0.747915983200073,0.191090866923332,26.4130744934082,90.695083618164,-0.0427446067333221,25.4205188751221,0.0355891548097134,0.133001238107681,1264.70739746094,40.2594795227051,2.90605521202087,58.1366844177246,0.164804816246033
-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%29,0.868838429450989,414.123229980469,221.112152099609,0.536102533340454,255.527954101562,0.463897496461868,-0.60070812702179,0.257811635732651,17.2780456542969,34.4158020019531,-0.0655400678515434,15.6680698394775,0.0362496674060822,0.13116155564785,617.208740234375,30.6719303131104,5.57271671295166,48.5170669555664,0.187083840370178
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.907397150993347,338.7353515625,45.035327911377,0.879360318183899,328.269073486328,0.120639689266682,-0.0961592644453049,0.492011576890945,10.4194469451904,283.233734130859,-0.0305681470781565,21.8641395568848,0.0279113966971636,0.0926028341054916,297.552764892578,31.7378597259521,12.9049882888794,21.8306713104248,0.263627767562866
-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%2C1-2H3,0.966968059539795,569.425720214844,235.348205566406,0.60034441947937,353.529296875,0.399655610322952,-0.604466080665588,0.203916251659393,17.294979095459,118.181114196777,-0.0474016331136227,26.6932773590088,0.0293694008141756,0.0330319441854954,890.658020019531,39.7507247924805,0.139375269412994,45.2087364196777,0.197927236557007
-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%29,0.887652516365051,310.425018310547,163.407440185547,0.532740533351898,186.307113647461,0.467259496450424,-0.444529920816422,0.317841172218323,17.3825626373291,22.8996658325195,-0.0684029906988144,7.58844900131226,0.0497050024569035,0.112347461283207,332.702911376953,20.1315517425537,6.27200078964233,41.304084777832,0.152903541922569
-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%29,0.709266006946564,414.269958496094,301.480834960938,0.483838737010956,282.601806640625,0.516161262989044,-0.918896794319153,0.193226426839828,29.7754611968994,-18.8790245056152,-0.0781912580132484,15.6028633117676,0.0509781651198864,0.290734022855759,1039.81396484375,37.7391357421875,5.12867403030396,75.4456176757812,0.183146074414253
-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%29,0.945549666881561,531.910095214844,112.231986999512,0.800490856170654,450.308654785156,0.199509114027023,-0.322645932435989,0.175758108496666,20.4682598114014,338.07666015625,-0.0256349369883537,31.3837604522705,0.0363853871822357,0.054450336843729,909.740112304688,41.336238861084,0.460708826780319,34.8889541625977,0.0939654260873795
-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%2C1-5H3,0.87534898519516,513.582214355469,152.070999145508,0.740810334682465,434.646087646484,0.259189635515213,-0.463726550340652,0.209462150931358,21.6118965148926,282.575103759766,-0.0411085784435272,30.6853466033936,0.0368352942168713,0.12465101480484,1049.71899414062,44.7106513977051,3.5373899936676,45.7310028076172,0.156036093831062
-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%29,0.817456901073456,466.743530273438,163.30810546875,0.71398138999939,407.662109375,0.28601861000061,-0.429705381393433,0.21660353243351,26.62034034729,244.353988647461,-0.0394474267959595,22.9341049194336,0.0466229952871799,0.182543084025383,857.807678222656,34.2658958435059,3.17067217826843,49.1436462402344,0.18855020403862
-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%29,0.912222445011139,489.073577880859,155.983001708984,0.709059774875641,380.151123046875,0.290940254926682,-0.429830253124237,0.200762391090393,16.5552234649658,224.168121337891,-0.0400641672313213,34.1209335327148,0.0308788847178221,0.0877775251865387,792.075561523438,43.1050682067871,2.22410178184509,38.0349922180176,0.265532582998276
-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%2C13H2,0.914483606815338,653.530517578125,267.093566894531,0.6262566447258,447.550750732422,0.3737433552742,-0.657635509967804,0.164487555623055,30.3851165771484,180.45719909668,-0.0452774651348591,26.0173473358154,0.0425178185105324,0.0855163782835007,1257.48193359375,54.0226516723633,3.01331543922424,62.7424011230469,0.081189252436161
-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%29,0.764207124710083,543.089111328125,385.848815917969,0.457053363323212,324.808166503906,0.542946636676788,-1.21154248714447,0.148889571428299,30.3459072113037,-61.0406532287598,-0.08688073605299,22.1642761230469,0.0427012033760548,0.235792860388756,1585.77478027344,41.8937225341797,2.00137710571289,92.0883026123047,0.187391191720963
-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%29,0.900871574878693,456.821411132812,224.865325927734,0.556555867195129,282.222961425781,0.443444132804871,-0.429184228181839,0.359549582004547,18.1137619018555,57.3576278686523,-0.0627170652151108,11.9988632202148,0.0357211232185364,0.0991284176707268,490.78173828125,28.1031360626221,9.4203987121582,49.9168510437012,0.226403653621674
-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%2C1-3H3,0.927044808864594,727.393859863281,316.876129150391,0.596149504184723,467.761077880859,0.403850495815277,-0.929623126983643,0.136350870132446,26.3839511871338,150.884963989258,-0.0542238652706146,31.0859336853027,0.0336256697773933,0.0729551911354065,1806.15588378906,54.9480667114258,0.834870398044586,68.9300155639648,0.181009367108345
-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%29,0.921975135803223,686.755310058594,296.385894775391,0.602099299430847,448.488128662109,0.397900700569153,-0.577498972415924,0.259942978620529,19.1833801269531,152.102249145508,-0.0390485934913158,27.7837600708008,0.0257538594305515,0.0780248716473579,1081.08374023438,38.7982406616211,7.30664300918579,48.2696647644043,0.145979359745979
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.955966413021088,683.677612304688,140.548416137695,0.803475260734558,574.620666503906,0.196524739265442,-0.309521347284317,0.20419605076313,18.1164569854736,434.072235107422,-0.0191291552037001,44.3945541381836,0.025331711396575,0.0440335720777512,1126.37268066406,52.5774459838867,1.94230079650879,31.7970371246338,0.139213547110558
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.968161582946777,540.846557617188,251.660491943359,0.549506187438965,306.972045898438,0.450493782758713,-0.498136729001999,0.241823896765709,13.6480255126953,55.3115577697754,-0.0511134788393974,23.9693126678467,0.0244311317801476,0.0318384096026421,617.7119140625,39.6106872558594,3.53296446800232,42.2016792297363,0.236914500594139
-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,0.983251631259918,540.956420898438,316.561614990234,0.424612194299698,233.609252929688,0.57538777589798,-0.67582380771637,0.110368110239506,16.0784358978271,-82.9523468017578,-0.0579952597618103,12.2256555557251,0.0292244404554367,0.0167483519762754,646.205200195312,38.7343444824219,6.63875532150269,47.9857368469238,0.17470882833004
-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%29,0.830965340137482,460.805389404297,269.326690673828,0.514326155185699,285.215576171875,0.485673874616623,-0.790449023246765,0.163239359855652,14.7320489883423,15.8888912200928,-0.0688218027353287,29.985725402832,0.02656614407897,0.169034659862518,902.534423828125,45.2342758178711,0.0,52.8966445922852,0.146517500281334
-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%2C1-2H3,0.916712820529938,611.675170898438,273.31494140625,0.590385019779205,393.933471679688,0.409614980220795,-0.701006531715393,0.181485533714294,21.8535194396973,120.618537902832,-0.0467922911047935,27.494140625,0.032751701772213,0.0832871794700623,1141.9150390625,57.0618591308594,1.04920589923859,53.0755996704102,0.155457153916359
-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%2C1-3H3,0.902836680412292,558.251037597656,269.435455322266,0.564252972602844,348.894592285156,0.435746997594833,-0.753995537757874,0.223851352930069,18.8444328308105,79.4591064453125,-0.0518538095057011,30.8233814239502,0.0304763317108154,0.0971632897853851,1069.92846679688,51.7786178588867,3.429767370224,50.9071998596191,0.121711544692516
-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%2C6H2,0.903229296207428,528.454162597656,205.062271118164,0.649509310722351,380.009704589844,0.350490689277649,-0.628556609153748,0.190614104270935,26.688777923584,174.947418212891,-0.0561778731644154,23.0501041412354,0.04561622813344,0.0967707112431526,1049.24572753906,40.3858947753906,1.33540439605713,59.5568771362305,0.118254959583282
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.93338805437088,479.8134765625,159.640274047852,0.689449489116669,354.415466308594,0.310550510883331,-0.399335414171219,0.242256984114647,16.8635940551758,194.775207519531,-0.0424958281219006,26.4624843597412,0.0328049883246422,0.0666119530797005,661.021850585938,35.481517791748,2.2698380947113,38.7088165283203,0.23130239546299
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.960231602191925,458.468322753906,80.7282104492188,0.830920100212097,396.727783203125,0.169079899787903,-0.153819605708122,0.293951064348221,11.8740177154541,315.999572753906,-0.0170023422688246,28.1753463745117,0.0248693432658911,0.0397684201598167,434.363250732422,38.1646537780762,4.50380897521973,19.9918880462646,0.28730434179306
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.998376071453094,232.009658813477,207.918746948242,0.105291128158569,24.4682941436768,0.894708871841431,-0.303726375102997,0.36738058924675,2.46026206016541,-183.450454711914,-0.100390061736107,3.22320699691772,0.010586915537715,0.00162394519429654,78.888313293457,9.83679294586182,24.4497299194336,25.7896118164062,0.710292398929596
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.885894775390625,422.95751953125,346.381286621094,0.274496048688889,131.054122924805,0.725503981113434,-0.561953485012054,0.294045507907867,18.8154811859131,-215.3271484375,-0.0766250416636467,6.27962112426758,0.0394094809889793,0.114105209708214,369.807037353516,22.3803787231445,5.28281688690186,55.3989868164062,0.399980425834656
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.867017865180969,520.852111816406,208.283767700195,0.653287887573242,392.455993652344,0.34671214222908,-0.563141286373138,0.149421900510788,16.8457126617432,184.172225952148,-0.0486863180994987,36.2257270812988,0.0280416123569012,0.13298211991787,975.741394042969,45.9102745056152,5.19154644012451,46.0935211181641,0.230469509959221
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.728975474834442,267.839996337891,137.480163574219,0.625822603702545,229.939575195312,0.374177396297455,-0.42376571893692,0.317501068115234,17.0461139678955,92.4594116210938,-0.0722065269947052,11.6196556091309,0.0463941171765327,0.271024525165558,416.112487792969,21.8203449249268,8.27349376678467,43.5762176513672,0.260947048664093
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.998352408409119,228.677963256836,205.250717163086,0.103925243020058,23.8046321868896,0.896074771881104,-0.322938948869705,0.333333343267441,2.52378058433533,-181.446090698242,-0.107646316289902,2.35320711135864,0.0110182128846645,0.00164756597951055,82.549919128418,8.96679306030273,22.854040145874,27.1807460784912,0.712559044361115
-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%29,0.766496419906616,390.641143798828,187.821533203125,0.631466031074524,321.823577880859,0.368533968925476,-0.566589653491974,0.196721315383911,20.0623760223389,134.002044677734,-0.0573692843317986,24.4208984375,0.0393653847277164,0.233503594994545,783.536071777344,39.3591003417969,4.22956228256226,49.300350189209,0.160878926515579
-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%2C1-4H3,0.785427451133728,576.653381347656,403.654327392578,0.450204908847809,330.536163330078,0.549795091152191,-1.15887928009033,0.133343547582626,20.3925590515137,-73.1181793212891,-0.0764325186610222,31.3023128509521,0.0277755707502365,0.214572548866272,1547.55493164062,48.3576889038086,3.67975115776062,76.5085906982422,0.205865442752838
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.0,377.83935546875,305.279022216797,0.192040130496025,72.5603179931641,0.807959854602814,-0.801792681217194,0.16666667163372,4.20565462112427,-232.718704223633,-0.133632123470306,9.07924175262451,0.0111308004707098,0.0,374.955291748047,27.6407585144043,8.81879997253418,54.6971244812012,0.108260042965412
-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%29,0.823396742343903,563.653686523438,254.886169433594,0.627657115459442,429.660705566406,0.372342884540558,-0.62787652015686,0.198829129338264,28.6201648712158,174.774536132812,-0.0490288734436035,29.9153461456299,0.0418089181184769,0.176603272557259,1154.34155273438,52.8066520690918,4.1958589553833,62.1827278137207,0.159634932875633
-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%29,0.565441071987152,254.644836425781,163.001022338867,0.63805478811264,287.346221923828,0.361945182085037,-0.639611184597015,0.193743988871574,24.3142566680908,124.345207214355,-0.0940147638320923,16.1480693817139,0.0539900213479996,0.434558928012848,795.830871582031,25.7939300537109,4.09406566619873,66.6535491943359,0.148540437221527
-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%2C1-2H3,0.750944018363953,352.347595214844,162.242065429688,0.654220104217529,306.964111328125,0.345779925584793,-0.431493997573853,0.288807719945908,22.4280548095703,144.722030639648,-0.0631858259439468,17.4913120269775,0.047800000756979,0.249055951833725,585.515930175781,38.6726875305176,10.1248712539673,52.0752334594727,0.174523904919624
-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%29,0.94064050912857,474.652282714844,125.504890441895,0.751281142234802,379.100494384766,0.24871888756752,-0.370368659496307,0.174198925495148,16.607723236084,253.595611572266,-0.0347278453409672,24.7177257537842,0.0329122990369797,0.05935949832201,751.41064453125,35.522274017334,1.23133957386017,34.1315803527832,0.117292188107967
-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%2C1-2H3,0.852908432483673,639.784240722656,367.709655761719,0.509799361228943,382.411010742188,0.49020066857338,-0.925877869129181,0.164063066244125,25.8194808959961,14.7013692855835,-0.0627710446715355,28.8009338378906,0.0344204381108284,0.147091537714005,1416.80773925781,60.9950675964355,1.45309460163116,72.9053421020508,0.141532972455025
-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%2C1-2H3,0.964158475399017,625.115600585938,365.81689453125,0.435775578022003,282.536651611328,0.564224421977997,-1.01842260360718,0.166205540299416,11.7651357650757,-83.2802505493164,-0.0700856894254684,26.0255184173584,0.0181461740285158,0.0358415059745312,1170.275390625,43.4944801330566,3.86227893829346,57.2054405212402,0.231726557016373
-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%2C1-2H3,0.807245433330536,464.668212890625,164.173065185547,0.714790105819702,411.448913574219,0.285209864377975,-0.468068391084671,0.197826385498047,26.035982131958,247.275848388672,-0.0458255112171173,27.1864833831787,0.0452310405671597,0.192754566669464,944.674377441406,41.0995178222656,1.27888870239258,52.4141540527344,0.14735908806324
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.751623749732971,233.830764770508,112.102355957031,0.63965904712677,198.998458862305,0.360340923070908,-0.29092738032341,0.446386635303497,18.9380931854248,86.8961029052734,-0.067222535610199,6.9924488067627,0.0608744546771049,0.248376235365868,251.17253112793,17.1295509338379,15.2932395935059,39.8510780334473,0.269748449325562
-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%2C1H3,0.793270111083984,369.929107666016,234.86328125,0.496362924575806,231.471069335938,0.503637075424194,-0.695374190807343,0.22805443406105,12.3832683563232,-3.39220023155212,-0.074147567152977,19.44407081604,0.0265544839203358,0.206729859113693,643.8701171875,34.6139297485352,2.83170294761658,46.9608268737793,0.200327754020691
-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%2C1-3H3,0.834835231304169,530.474853515625,145.581390380859,0.770891129970551,489.843170166016,0.229108855128288,-0.408925831317902,0.209937706589699,26.5188484191895,344.261779785156,-0.0468072146177292,28.0657253265381,0.0417340621352196,0.165164738893509,1134.14001464844,42.0502738952637,2.28987550735474,56.261302947998,0.198774933815002
-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%29,0.803800821304321,412.525604248047,202.745559692383,0.604952871799469,310.47314453125,0.395047098398209,-0.605517268180847,0.233754083514214,19.1477069854736,107.727577209473,-0.0703272894024849,20.7445182800293,0.0373090580105782,0.196199163794518,786.647399902344,43.0394821166992,8.07500267028809,55.2409820556641,0.142971158027649
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.789490044116974,275.033294677734,96.442283630371,0.723159968852997,251.925979614258,0.276840031147003,-0.179730042815208,0.555112063884735,17.3166313171387,155.483703613281,-0.0433172807097435,10.9320697784424,0.0497078336775303,0.210509940981865,226.167587280273,21.5499305725098,19.4766387939453,32.4069976806641,0.335458278656006
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.87400096654892,404.307312011719,148.386749267578,0.679228723049164,314.206909179688,0.320771247148514,-0.359523206949234,0.269789904356003,25.563268661499,165.820159912109,-0.0437688231468201,12.0252771377563,0.055260743945837,0.125999048352242,518.47900390625,33.5147247314453,5.70520544052124,45.8104515075684,0.110724419355392
-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%29,1.0,329.873870849609,110.290420532227,0.665658831596375,219.583450317383,0.334341198205948,-0.12005789577961,0.274197518825531,9.9269495010376,109.293029785156,-0.0281543172895908,8.74565601348877,0.0300931669771671,0.0,118.453735351562,14.1343441009521,12.8398590087891,19.2143230438232,0.171055272221565
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.833362102508545,364.152740478516,75.7087249755859,0.826740860939026,361.259460449219,0.173259124159813,-0.220908656716347,0.273766398429871,15.1234331130981,285.550750732422,-0.0429278425872326,22.0108985900879,0.0346099175512791,0.166637867689133,557.142700195312,26.6231021881104,2.28439092636108,33.881534576416,0.204412758350372
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,1.0,316.017486572266,16.5734386444092,0.947555303573608,299.444030761719,0.0524446927011013,-0.0292331222444773,0.624312400817871,10.2959442138672,282.87060546875,-0.00153718120418489,20.131311416626,0.0325803011655807,0.0,176.150863647461,24.0886878967285,0.0,10.7817211151123,0.0744587928056717
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.0,271.785980224609,232.7626953125,0.143580958247185,39.0232925415039,0.856419026851654,-0.483327746391296,0.25,3.2012095451355,-193.739395141602,-0.120831936597824,3.86641407012939,0.0117784207686782,0.0,153.384841918945,13.5735864639282,15.3477277755737,36.0416374206543,0.354643374681473
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.781476438045502,312.856719970703,164.026977539062,0.590281367301941,236.313583374023,0.409718602895737,-0.406939536333084,0.326332598924637,16.0325489044189,72.2866058349609,-0.0591064430773258,16.448070526123,0.0400472767651081,0.218523532152176,397.625091552734,22.1719303131104,11.1151247024536,39.695255279541,0.305621832609177
-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%2C1-3H3,0.935866713523865,719.251953125,382.465911865234,0.502348065376282,386.075103759766,0.497651904821396,-0.932832598686218,0.206901207566261,21.55592918396,3.60919904708862,-0.0459501147270203,28.3665542602539,0.0280478578060865,0.0641333013772964,1440.60559082031,46.3934478759766,3.66501784324646,56.870475769043,0.112210899591446
-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%2C1-2H3,0.733416676521301,254.347076416016,174.192138671875,0.497712224721909,172.605346679688,0.502287805080414,-0.539869964122772,0.367468804121017,15.792332649231,-1.58679068088531,-0.107278630137444,13.5120697021484,0.0455376207828522,0.266583293676376,372.745574951172,23.1719303131104,10.0883502960205,52.9962921142578,0.195151627063751
-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%2C1-2H3,0.874606192111969,474.810180664062,162.757095336914,0.70019942522049,380.127410888672,0.29980057477951,-0.519894540309906,0.18721716105938,22.1958160400391,217.370330810547,-0.0430821739137173,27.094898223877,0.040884967893362,0.12539379298687,941.434753417969,42.071102142334,0.607817471027374,45.5844612121582,0.144377589225769
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.961952209472656,469.459228515625,83.7028503417969,0.828487455844879,404.324737548828,0.171512544155121,-0.161743268370628,0.283583015203476,11.5299825668335,320.621887207031,-0.0177587792277336,30.3617610931396,0.0236256774514914,0.0380477979779243,460.229766845703,39.4982376098633,4.83759737014771,20.1967582702637,0.276919722557068
-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%2C1-3H3,0.90274465084076,504.833038330078,319.364135742188,0.428911626338959,239.856033325195,0.571088373661041,-0.909779727458954,0.17981643974781,15.5127868652344,-79.5081176757812,-0.083678312599659,25.7048625946045,0.0277400352060795,0.0972553491592407,890.872985839844,39.1591377258301,2.17641139030457,62.3073883056641,0.287738502025604
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,1.0,410.211700439453,307.569213867188,0.25021830201149,102.642478942871,0.749781668186188,-0.571340084075928,0.166287913918495,8.13160705566406,-204.926742553711,-0.08481465280056,7.04762077331543,0.0198229514062405,0.0,312.584838867188,20.6723785400391,7.53921985626221,42.9235687255859,0.171776577830315
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.819574892520905,355.269653320312,218.171234130859,0.496698766946793,215.309188842773,0.50330126285553,-0.633599460124969,0.227560520172119,18.122730255127,-2.86204814910889,-0.0776659548282623,22.6784496307373,0.0418074950575829,0.180425122380257,545.702941894531,22.9055519104004,4.49110078811646,51.7893981933594,0.363705605268478
-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%29,0.938977181911469,776.038818359375,396.604553222656,0.520123720169067,429.867950439453,0.479876279830933,-1.22416293621063,0.0881693810224533,31.1384449005127,33.2634124755859,-0.0637015327811241,33.4753456115723,0.0376763232052326,0.0610228292644024,2108.32885742188,65.7446517944336,1.84632658958435,83.7860107421875,0.163326501846313
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,,,,,0.0,,,,14.5200004577637,,,
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.0,343.339752197266,161.093185424805,0.530805349349976,182.246566772461,0.469194680452347,-0.166319087147713,0.476484477519989,11.3090391159058,21.1533908843994,-0.0667020753026009,5.21282815933228,0.0329383350908756,0.0,121.706321716309,12.3071718215942,35.6227073669434,34.2105140686035,0.231378927826881
-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%2C1H3,1.0,457.566680908203,307.469543457031,0.32803338766098,150.097152709961,0.67196661233902,-0.534941971302032,0.159170120954514,8.67858219146729,-157.372375488281,-0.0781553685665131,9.23403453826904,0.0189668145030737,0.0,364.261596679688,23.7659645080566,7.18931293487549,44.4398727416992,0.168065756559372
-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%2C1-4H3,0.913703203201294,825.895935058594,388.178619384766,0.570551156997681,515.720886230469,0.429448843002319,-0.643288791179657,0.198898956179619,17.4794692993164,127.542289733887,-0.0477330796420574,37.8150024414062,0.0193378459662199,0.0862967744469643,1353.98767089844,55.6629981994629,8.70620822906494,60.6253814697266,0.0994701981544495
-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%2C1-7H3,0.913351535797119,721.816833496094,165.025177001953,0.791185259819031,625.269470214844,0.208814740180969,-0.331588834524155,0.238029047846794,21.0272064208984,460.244293212891,-0.0295864809304476,41.9590377807617,0.0266067925840616,0.0866484642028809,1254.95397949219,58.516960144043,2.88098883628845,44.4092445373535,0.180373340845108
-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%29,0.901787281036377,429.988220214844,199.078033447266,0.582486152648926,277.739776611328,0.417513847351074,-0.420248180627823,0.259276390075684,16.365873336792,78.661735534668,-0.0469879694283009,16.0432777404785,0.0343231186270714,0.0982127338647842,479.940490722656,28.3567237854004,6.92609548568726,38.7705726623535,0.276717275381088
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.0,271.755065917969,164.770248413086,0.393681019544601,106.984809875488,0.606318950653076,-0.18059229850769,0.5,10.2760963439941,-57.7854423522949,-0.0902961492538452,3.0264139175415,0.0378138162195683,0.0,80.9423294067383,7.45358610153198,45.0043601989746,34.8145332336426,0.500762104988098
-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%2C1-2H3,0.820794641971588,361.178039550781,248.051483154297,0.436290979385376,191.983123779297,0.563709020614624,-0.763847589492798,0.213544145226479,25.0912837982178,-56.0683555603027,-0.0777150765061378,12.0112419128418,0.0570211596786976,0.179205372929573,596.263916015625,24.2667579650879,1.24062502384186,59.2886047363281,0.173348411917686
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.890077829360962,325.418548583984,113.06941986084,0.690734922885895,252.537414550781,0.309265047311783,-0.201022788882256,0.553626418113708,12.4801807403564,139.468002319336,-0.0362991243600845,10.9320697784424,0.0341355241835117,0.109922178089619,237.645034790039,21.5499305725098,14.6314525604248,25.7513885498047,0.335092812776566
-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%2C1-5H3,0.856627464294434,524.787658691406,240.398361206055,0.607590138912201,372.222259521484,0.392409861087799,-0.673283100128174,0.198552131652832,18.077320098877,131.823883056641,-0.0613038577139378,28.8141403198242,0.0295081827789545,0.143372535705566,1051.11303710938,48.7018585205078,2.13176131248474,55.6333274841309,0.209912270307541
-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%2C22H2,0.797037065029144,507.172180175781,458.973449707031,0.278708755970001,177.348495483398,0.721291244029999,-1.81788718700409,0.124273128807545,25.4733505249023,-281.624969482422,-0.123775273561478,22.5016555786133,0.0400321744382381,0.202962949872017,1603.73718261719,42.2583427429199,1.51164019107819,104.234275817871,0.187083646655083
-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%29,0.658163487911224,425.331329345703,445.068267822266,0.311295300722122,201.171356201172,0.688704669475555,-2.257248878479,0.105015479028225,23.4583740234375,-243.896896362305,-0.11730370670557,26.3548622131348,0.0362998098134995,0.341836512088776,2118.068359375,47.9651374816895,2.36266994476318,99.2646789550781,0.160280674695969
-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%29,0.917709767818451,616.184936523438,79.531120300293,0.881551027297974,591.906616210938,0.118448995053768,-0.302065700292587,0.124129474163055,34.2938079833984,512.37548828125,-0.0245735831558704,45.4814872741699,0.0510751903057098,0.0822902247309685,1712.28381347656,66.7185134887695,0.0,50.7934379577637,0.0743748992681503
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.719599366188049,231.198776245117,52.8476524353027,0.835513234138489,268.440521240234,0.164486765861511,-0.122404865920544,0.467983245849609,17.6604175567627,215.592864990234,-0.0497715771198273,13.3452768325806,0.0549675337970257,0.280400604009628,239.090576171875,19.7967224121094,15.3134489059448,33.6514358520508,0.294441163539886
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.89575445652008,518.191284179688,261.989685058594,0.547120034694672,316.50732421875,0.452879935503006,-0.650670230388641,0.216799408197403,20.3707065582275,54.5176200866699,-0.0676154270768166,22.3204498291016,0.0352131612598896,0.104245528578758,831.149169921875,33.5635528564453,4.28489542007446,59.4860305786133,0.208002269268036
-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%2C1-2H3,0.814120054244995,574.804382324219,423.559020996094,0.400095254182816,282.484741210938,0.599904775619507,-1.24710607528687,0.124809250235558,22.6828060150146,-141.074264526367,-0.083821527659893,27.7584838867188,0.0321266315877438,0.185879945755005,1467.75207519531,42.5415153503418,3.376704454422,81.8644714355469,0.145843312144279
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.631074547767639,246.206741333008,183.651824951172,0.529265582561493,206.487106323242,0.470734447240829,-0.446491271257401,0.23528091609478,7.77118921279907,22.8352718353271,-0.0851735174655914,23.884069442749,0.0199190303683281,0.368925452232361,370.046478271484,26.2359294891357,7.69221210479736,41.0006942749023,0.185918897390366
-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%29,0.82014149427414,377.960723876953,175.711791992188,0.618720889091492,285.136413574219,0.381279110908508,-0.451578080654144,0.274749398231506,18.0460681915283,109.424629211426,-0.059564970433712,16.7744846343994,0.0391583777964115,0.179858520627022,545.81787109375,30.4855155944824,10.3831796646118,45.4964790344238,0.239617377519608
-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%2C1-2H3,0.956314265727997,485.976837158203,183.372894287109,0.639155387878418,324.804016113281,0.36084458231926,-0.370490401983261,0.260456949472427,13.7142677307129,141.431137084961,-0.0375935137271881,23.1293125152588,0.0269871894270182,0.0436857640743256,521.761108398438,38.7706871032715,4.4801812171936,32.8184242248535,0.254628509283066
-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%2C1-2H3,0.7492436170578,449.757202148438,174.299621582031,0.709636926651001,425.982025146484,0.290363073348999,-0.583886623382568,0.15619558095932,29.8825817108154,251.682418823242,-0.0546856261789799,26.1133117675781,0.049780935049057,0.250756353139877,1207.09716796875,40.1206893920898,0.693930566310883,62.709358215332,0.146454155445099
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,1.0,426.041656494141,291.734039306641,0.315245300531387,134.307632446289,0.684754729270935,-0.702588200569153,0.112718388438225,10.2488174438477,-157.426406860352,-0.0776101723313332,12.3072423934937,0.0240559037774801,0.0,437.137359619141,20.6927585601807,1.0324672460556,43.3139877319336,0.106836728751659
-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%29,0.927548944950104,386.111846923828,140.154037475586,0.663310706615448,276.117095947266,0.336689293384552,-0.400815159082413,0.253031075000763,17.429817199707,135.96305847168,-0.044524222612381,18.4716911315918,0.0418713055551052,0.0724510699510574,495.554138183594,32.4683074951172,1.95997595787048,35.9639663696289,0.108870349824429
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.728976488113403,352.046997070312,163.716110229492,0.660996437072754,319.217163085938,0.339003592729568,-0.504025399684906,0.217999920248985,19.4888019561768,155.501052856445,-0.0669955611228943,22.6656913757324,0.040355060249567,0.271023541688919,718.017883300781,29.5943088531494,6.53743457794189,51.843189239502,0.204176470637321
-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%29,0.774671375751495,553.108825683594,240.605773925781,0.663013160228729,473.385803222656,0.336986839771271,-0.83029580116272,0.132010400295258,42.1569862365723,232.780044555664,-0.0592831000685692,28.9768981933594,0.0590440928936005,0.225328639149666,1759.19104003906,43.8631019592285,3.12414956092834,84.484619140625,0.115948215126991
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.623383581638336,181.013107299805,109.358840942383,0.623383581638336,181.013107299805,0.376616418361664,-0.115440905094147,1.0,18.6172637939453,71.6542663574219,-0.115440905094147,3.14441394805908,0.0641152337193489,0.376616418361664,89.0051498413086,3.89558601379395,109.358840942383,52.1380653381348,0.347584366798401
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.965522587299347,562.601928710938,114.506759643555,0.80348652601242,468.184844970703,0.196513488888741,-0.213247165083885,0.296367108821869,13.2305212020874,353.678100585938,-0.0231303442269564,35.4093475341797,0.0227058734744787,0.0344774015247822,632.309448242188,43.7766532897949,2.12693023681641,26.7083778381348,0.202039510011673
-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%2C1-2H3,0.9598388671875,794.047607421875,308.866546630859,0.626644432544708,518.4052734375,0.373355567455292,-0.623116135597229,0.161645844578743,17.5016326904297,209.538726806641,-0.0427830070257187,31.6229686737061,0.0211558435112238,0.0401611365377903,1380.68493652344,54.6950302124023,1.01737129688263,52.8948097229004,0.174224615097046
-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%2C1-3H3,0.59657871723175,430.766265869141,313.132598876953,0.566335022449493,408.928436279297,0.433664977550507,-1.68561720848083,0.0996971055865288,37.1004905700684,95.7958679199219,-0.107240498065948,28.6645545959473,0.051381379365921,0.40342128276825,2806.5869140625,64.9874496459961,0.851778090000153,114.534675598145,0.0563883185386658
\ No newline at end of file
+SMILES,DPSA-1,FNSA-3,FPSA-3,bpol,RNCS,THSA,RPCG
+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%2C4-6H2,166.362945556641,-0.0533148683607578,0.0411908403038979,23.5173110961914,1.46358001232147,655.042053222656,0.0881587639451027
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,362.192626953125,-0.00903143640607595,0.0339683033525944,28.0105533599854,2.16322684288025,451.986206054688,0.0509170144796371
+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,-231.642578125,-0.0846881419420242,0.0307731777429581,11.9388628005981,15.2858333587646,616.374328613281,0.225426197052002
+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%29,179.779876708984,-0.0760288760066032,0.0573301054537296,37.3585548400879,2.06120038032532,517.057067871094,0.0887908041477203
+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,-107.525299072266,-0.0835041180253029,0.0382685363292694,17.6948623657227,5.8306713104248,460.811553955078,0.188113421201706
+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%29,389.858978271484,-0.0175956804305315,0.0380934104323387,35.5990028381348,2.21937775611877,764.865051269531,0.0467898212373257
+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,-106.124534606934,-0.101621456444263,0.0396778434514999,10.2732419967651,3.20989584922791,337.167297363281,0.227248057723045
+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%2C1H3,31.7378749847412,-0.0877234861254692,0.026817524805665,29.7903118133545,2.58830857276917,456.497131347656,0.210989639163017
+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,-158.875900268555,-0.0812269747257233,0.0186255127191544,22.8424835205078,0.0,565.965698242188,0.229747280478477
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,171.049423217773,-0.0287916157394648,0.033822376281023,15.0344839096069,10.2745866775513,410.037963867188,0.102505601942539
+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%2C1-4H3,445.326232910156,-0.0293027553707361,0.0255425330251455,47.289867401123,0.556185126304626,729.208435058594,0.141805157065392
+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,-51.8327522277832,-0.0803621113300323,0.0237147994339466,26.2731056213379,0.549152851104736,569.419006347656,0.211624026298523
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-148.199325561523,-0.124805748462677,0.0459544435143471,4.53962087631226,6.77543163299561,191.853652954102,0.298995167016983
+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%29,270.856842041016,-0.0554621778428555,0.0454921945929527,37.2121391296387,0.271150439977646,686.963195800781,0.101201929152012
+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%2C11-15H2,275.038146972656,-0.0438805669546127,0.0407080575823784,31.4915542602539,1.21447515487671,544.734313964844,0.10095376521349
+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%2C1-2H3,215.700897216797,-0.034323550760746,0.0310157872736454,28.6488971710205,0.236246407032013,558.840148925781,0.22258223593235
+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%2C1-3H3,51.9577941894531,-0.0731030404567719,0.0366518646478653,27.0198974609375,0.782511234283447,720.073181152344,0.194359228014946
+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%29,83.7006530761719,-0.0783537551760674,0.0275180879980326,20.4038982391357,7.82146263122559,399.293701171875,0.176460385322571
+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%29,158.903961181641,-0.040643610060215,0.0531889572739601,9.83886337280273,15.4532032012939,249.439453125,0.46529084444046
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,110.363563537598,-0.0407052636146545,0.0469653494656086,14.7588634490967,1.74465668201447,466.176300048828,0.192812129855156
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,19.9224491119385,,,
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,76.3048629760742,-0.053064439445734,0.0321418233215809,19.0188980102539,3.37702083587646,630.13037109375,0.188046604394913
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,127.39363861084,-0.0364024452865124,0.0549926236271858,10.9320697784424,9.6912670135498,349.888702392578,0.249726191163063
+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%29,248.152008056641,-0.0363275147974491,0.0487185381352901,19.634105682373,6.26282167434692,378.102508544922,0.246369287371635
+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%29,258.254241943359,-0.0365274511277676,0.0388207025825977,24.8245182037354,4.52212905883789,425.313385009766,0.163386583328247
+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%29,218.681854248047,-0.0602821260690689,0.0631204321980476,21.9141044616699,10.4002237319946,408.352783203125,0.239376842975616
+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%29,281.932250976562,-0.0407871156930923,0.0336275547742844,35.463794708252,2.21509051322937,566.007080078125,0.133283674716949
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,100.143486022949,-0.0764034539461136,0.0697155371308327,7.42565584182739,10.5856628417969,227.30158996582,0.206305131316185
+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%2C1-3H3,230.722259521484,-0.0405806116759777,0.0399802885949612,27.1381397247314,0.589574575424194,536.568664550781,0.108415745198727
+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,-135.736434936523,-0.10338482260704,0.0252446420490742,18.31907081604,6.19397020339966,455.833404541016,0.276807904243469
+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%29,65.9708099365234,-0.0794060453772545,0.0514230169355869,19.9840698242188,5.25319242477417,380.787109375,0.182601541280746
+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%29,31.9503154754639,-0.08282470703125,0.049713633954525,19.0696907043457,5.76836395263672,577.232421875,0.136614233255386
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,117.13712310791,-0.0944359451532364,0.0755737572908401,8.10603523254395,9.54095077514648,207.730743408203,0.194468319416046
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,223.2392578125,-0.0423722714185715,0.0433278642594814,13.9848976135254,14.8428745269775,294.735931396484,0.189083307981491
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,43.3244209289551,-0.0847599878907204,0.0450127832591534,7.51724195480347,12.377477645874,176.413818359375,0.400638192892075
+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%2C1H3,164.813552856445,-0.0485971160233021,0.044808279722929,26.7457256317139,1.97948098182678,588.705505371094,0.171961560845375
+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,-127.161140441895,-0.0910940393805504,0.0198332015424967,29.3471050262451,0.606867671012878,611.722778320312,0.16260176897049
+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%2C1-4H3,378.882202148438,-0.0416653007268906,0.0324585326015949,36.6909332275391,2.66100478172302,531.4541015625,0.140999615192413
+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,,,
+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%29,304.215454101562,-0.0548549182713032,0.0451021641492844,37.1105194091797,2.93239116668701,636.075988769531,0.10874131321907
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,125.65788269043,-0.0296517387032509,0.0429928079247475,9.17886257171631,8.7328052520752,292.109405517578,0.207780539989471
+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%29,12.5470218658447,-0.0830444172024727,0.0396862663328648,13.1328630447388,2.30934023857117,299.179626464844,0.235899418592453
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,115.060791015625,-0.0754874497652054,0.0354695059359074,18.1076908111572,10.7596874237061,298.133087158203,0.168025285005569
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,105.598617553711,-0.0257904175668955,0.0398151390254498,12.6852769851685,2.96473288536072,435.849060058594,0.16748870909214
+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%2C1-2H3,47.4494209289551,-0.0750666111707687,0.0327418968081474,24.5631046295166,2.1562671661377,435.455169677734,0.28351229429245
+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,-18.7110481262207,-0.0702891871333122,0.0352299399673939,29.3471050262451,0.146517798304558,750.085876464844,0.162629261612892
+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%29,179.769836425781,-0.0457799211144447,0.0344768352806568,27.635347366333,5.33406114578247,640.153381347656,0.139324873685837
+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%2C1-6H3,456.929473876953,-0.0128572266548872,0.0287182908505201,39.9718322753906,2.6015625,622.151733398438,0.0502289459109306
+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%29,160.775985717773,-0.062784805893898,0.0326629541814327,23.6245193481445,0.3764967918396,461.203277587891,0.0970291495323181
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,310.204467773438,-0.0263967122882605,0.0254717469215393,33.2229347229004,2.24310111999512,477.588897705078,0.213161021471024
+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%29,255.167953491211,-0.0407232791185379,0.0249406676739454,33.8457946777344,7.23563146591187,614.493835449219,0.14474929869175
+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%29,165.869964599609,-0.062196921557188,0.0462919473648071,23.9633121490479,0.54348349571228,394.479095458984,0.141142174601555
+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%2C1H3,397.724273681641,-0.0554350018501282,0.0411860272288322,41.9590377807617,3.71767044067383,480.424530029297,0.0988014787435532
+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%2C1-5H3,516.270263671875,-0.0197524204850197,0.0495567098259926,38.5721397399902,1.53417444229126,560.279602050781,0.180045887827873
+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%2C1-3H3,353.068084716797,-0.0303290318697691,0.0426566749811172,27.4769325256348,0.0967716202139854,697.940490722656,0.174349933862686
+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%2C1-4H3,415.794006347656,-0.0278043784201145,0.0363063886761665,35.2285194396973,2.12024021148682,530.108947753906,0.173730850219727
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,209.997985839844,-0.0306856315582991,0.0335356220602989,27.0801391601562,5.84725904464722,648.434936523438,0.20958337187767
+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%2C3-6H2,118.944450378418,-0.0802034735679626,0.0555010437965393,19.1368980407715,5.52711725234985,372.075775146484,0.12090639770031
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.401068687439,-0.0519747398793697,0.0378949902951717,12.8724489212036,4.10955142974854,335.716766357422,0.180335879325867
+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,-210.582763671875,-0.110879614949226,0.043089721351862,17.2892417907715,3.4160852432251,431.464782714844,0.193659320473671
+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%29,108.551223754883,-0.062167938798666,0.0312768667936325,35.5637245178223,4.53008508682251,744.595336914062,0.108842618763447
+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%2C1-4H3,472.446563720703,-0.0288117974996567,0.0395488329231739,47.5517959594727,0.718158543109894,681.974365234375,0.122472636401653
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,163.022735595703,-0.0602104514837265,0.0425144471228123,20.8208980560303,9.9203987121582,318.039337158203,0.268463432788849
+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%2C1-4H3,186.937240600586,-0.0531325899064541,0.0340339802205563,26.4425182342529,7.28817844390869,476.721984863281,0.179376974701881
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,6.74399995803833,,,
+InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,137.415130615234,-0.0397141836583614,0.0172260962426662,26.1293468475342,0.492782354354858,612.01611328125,0.12104107439518
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,216.371566772461,-0.0487414337694645,0.0389221087098122,30.8576908111572,3.02943730354309,426.647857666016,0.162674844264984
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,215.198013305664,-0.0466612614691257,0.049681544303894,15.1972770690918,6.40314960479736,340.796691894531,0.116597458720207
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,103.519332885742,-0.129326298832893,0.0864086002111435,8.74565601348877,9.0773401260376,110.6064453125,0.179192587733269
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-14.9902076721191,-0.0406017228960991,0.0302063915878534,10.2588634490967,14.2563915252686,392.049011230469,0.114716917276382
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,24.8192691802979,-0.0208916254341602,0.0248186569660902,18.3120708465576,2.52104544639587,392.218383789062,0.146410778164864
+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%2C1-2H3,127.138381958008,-0.0648470371961594,0.0354200564324856,34.9157600402832,1.74974536895752,678.921752929688,0.137503206729889
+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%29,199.293487548828,-0.0332878828048706,0.0381748713552952,26.6773471832275,3.15228223800659,587.860961914062,0.141326069831848
+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%2C1-3H3,105.54370880127,-0.0513498894870281,0.0272545237094164,30.9535541534424,0.269050389528275,674.953430175781,0.219272434711456
+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,-49.46826171875,-0.0919651463627815,0.0529925785958767,8.58403491973877,8.24919128417969,335.440246582031,0.243359208106995
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,7.21508455276489,-0.0677694231271744,0.0276820491999388,22.093656539917,2.26973176002502,478.003479003906,0.231343492865562
+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%2C1-3H3,45.3132438659668,-0.0544450134038925,0.0221480652689934,28.9706916809082,0.0,522.02587890625,0.280433714389801
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,28.5420894622803,-0.0266895163804293,0.0330391302704811,10.9320697784424,3.42784190177917,423.411346435547,0.100572310388088
+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,-209.454544067383,-0.0791357532143593,0.0276645347476006,14.7152423858643,5.90833950042725,581.321716308594,0.184768676757812
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,111.870903015137,-0.0829281210899353,0.0899671390652657,7.21924209594727,16.4234256744385,230.564193725586,0.196890890598297
+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%2C1-4H3,348.771118164062,-0.0324078686535358,0.0366397053003311,30.9557609558105,2.55576276779175,666.433471679688,0.158657923340797
+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%2C1-5H3,289.366485595703,-0.0209148824214935,0.029243690893054,33.6617622375488,0.0,584.919677734375,0.198905199766159
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,238.297088623047,-0.0519205294549465,0.043825626373291,38.3149337768555,2.85192704200745,442.704986572266,0.254984200000763
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-94.501953125,-0.0623578205704689,0.0197377298027277,9.0712423324585,8.86608219146729,393.0615234375,0.202244848012924
+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,-72.0533142089844,-0.0787229016423225,0.0267202332615852,16.4908638000488,2.48655652999878,470.327392578125,0.250377357006073
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,187.206619262695,-0.0362568683922291,0.0553258322179317,11.7984838485718,5.80544805526733,470.535278320312,0.120897382497787
+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%2C1-4H3,252.019058227539,-0.0370880663394928,0.0361215434968472,34.1001739501953,0.597891926765442,849.811950683594,0.148996785283089
+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%2C1-2H3,261.414031982422,-0.0404025577008724,0.0284416191279888,29.7985534667969,1.11884748935699,627.209838867188,0.177267998456955
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,190.814743041992,-0.0135117089375854,0.0320686958730221,13.118483543396,2.17797565460205,346.485565185547,0.127917096018791
+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%2C1-2H3,222.574493408203,-0.0441331937909126,0.0314580798149109,33.0725173950195,0.960609078407288,733.879760742188,0.128920406103134
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-249.960144042969,-0.110702261328697,0.0349247679114342,3.19320702552795,10.2996845245361,404.503295898438,0.221260190010071
+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%2C1H3,50.2178993225098,-0.0295346528291702,0.0261023677885532,10.4988632202148,6.50837659835815,779.366149902344,0.193317487835884
+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%2C1-3H3,278.321197509766,-0.0231362078338861,0.0330025553703308,27.8113460540771,0.124088644981384,565.448608398438,0.168674886226654
+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%2C1-2H3,230.342514038086,-0.0579827018082142,0.0388627015054226,33.1565551757812,4.37658166885376,577.482055664062,0.111945398151875
+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%2C1-4H3,212.992370605469,-0.0429180040955544,0.0297879073768854,29.3245544433594,0.81440269947052,504.994873046875,0.158021047711372
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,19.9398441314697,-0.0635441988706589,0.0286981631070375,25.2584495544434,1.870246052742,504.490020751953,0.310289740562439
+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,-73.9925842285156,-0.0794407874345779,0.0288981627672911,27.170726776123,1.4443017244339,565.048706054688,0.129923895001411
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,7.21428298950195,-0.0819172039628029,0.0323457643389702,22.2476902008057,4.49809503555298,457.313293457031,0.163991138339043
+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%2C1-5H3,312.404754638672,-0.0239764470607042,0.0247583966702223,37.6853485107422,0.999459624290466,743.534301757812,0.195726349949837
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,154.442642211914,-0.0202256347984076,0.0282596331089735,24.6541042327881,2.44556307792664,477.009033203125,0.125902980566025
+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,,,
+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%29,49.2684783935547,-0.057949498295784,0.0234323814511299,35.2959671020508,5.19253063201904,676.21240234375,0.129117384552956
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,372.715118408203,-0.00638084765523672,0.031651396304369,25.8241405487061,1.22252893447876,426.070617675781,0.0588592812418938
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,49.2422218322754,-0.0514629632234573,0.0316938906908035,22.9453125,3.31771492958069,559.874633789062,0.189310237765312
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,194.263595581055,-0.0685558915138245,0.0422575585544109,31.2716903686523,3.25082325935364,314.418060302734,0.279719978570938
+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%29,514.928039550781,-0.0453326441347599,0.0663911625742912,36.7634162902832,4.26506996154785,542.298400878906,0.136126726865768
+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%2C2-6H3,269.990295410156,-0.0494385957717896,0.0330177396535873,30.0689678192139,1.04932987689972,701.875671386719,0.171487107872963
+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%2C1-2H3,189.109436035156,-0.0557774901390076,0.0291053652763367,33.4991416931152,1.0635621547699,650.23291015625,0.183580607175827
+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%29,116.275672912598,-0.060512013733387,0.0355211086571217,32.7041053771973,1.15501606464386,731.784729003906,0.108797632157803
+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%29,168.529418945312,-0.0713283643126488,0.0443641021847725,36.6569328308105,0.879494607448578,458.538116455078,0.100263960659504
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,179.96760559082,-0.0297804232686758,0.0484313443303108,15.3048982620239,6.09133100509644,428.695404052734,0.125547036528587
+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,-22.4211711883545,-0.0549436844885349,0.0423082634806633,26.2247257232666,0.946781754493713,735.412231445312,0.244504541158676
+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,-74.5488891601562,-0.074612133204937,0.0221243146806955,21.142276763916,1.12232053279877,604.189453125,0.241636574268341
+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,-181.110488891602,-0.11489599943161,0.0487762093544006,9.82682800292969,7.77580833435059,335.494384765625,0.193657428026199
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,11.9625301361084,-0.162182867527008,0.0818596631288528,11.6196556091309,5.165442943573,77.6013336181641,0.155998602509499
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,22.6669845581055,-0.0874551832675934,0.0526465475559235,7.95044898986816,10.2883033752441,224.047134399414,0.265142470598221
+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%2C1H3,6.79200887680054,-0.061008982360363,0.0179451312869787,25.5923118591309,0.0,664.070556640625,0.270110368728638
+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,-133.413009643555,-0.132281020283699,0.0433168597519398,11.0430345535278,6.25442171096802,306.935455322266,0.156022682785988
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,58.7167930603027,-0.0505452454090118,0.0467580445110798,6.31924200057983,10.7537202835083,328.130493164062,0.210716232657433
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,-330.069427490234,-0.0324142538011074,0.0042482097633183,14.3599996566772,20.2644996643066,376.361846923828,0.5
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,116.15251159668,-0.0466531999409199,0.030298326164484,20.094898223877,5.88106822967529,546.470947265625,0.225141242146492
+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%2C1-3H3,137.524871826172,-0.107125550508499,0.0531782023608685,29.337760925293,2.15810561180115,388.202056884766,0.0630701333284378
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,18.0064487457275,,,
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,298.619110107422,-0.0200696419924498,0.0240903347730637,25.9889335632324,5.78517436981201,453.360931396484,0.309442311525345
+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,-73.6812362670898,-0.0576369874179363,0.0123859392479062,25.5923118591309,0.0,768.727172851562,0.277267694473267
+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,-174.987503051758,-0.0691853687167168,0.0222950931638479,11.9388628005981,9.0042028427124,556.985656738281,0.265073329210281
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,85.6596374511719,-0.0593499764800072,0.0322807133197784,23.1924839019775,6.32747364044189,404.64453125,0.231139644980431
+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%2C1-4H3,300.663391113281,-0.0354684293270111,0.0382222756743431,33.2133827209473,2.61218738555908,670.0810546875,0.15588952600956
+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%29,163.771011352539,-0.055610865354538,0.0602818056941032,16.58127784729,4.50066184997559,310.158477783203,0.1807641685009
+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%29,280.915771484375,-0.0679285898804665,0.0568902604281902,30.9233112335205,8.61911487579346,749.986267089844,0.116432093083858
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,174.509857177734,-0.0546624176204205,0.0497516058385372,15.9924840927124,10.5912609100342,347.644561767578,0.248006895184517
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,-218.524017333984,-0.0778252482414246,0.0847591906785965,2.46300005912781,20.6753559112549,293.371795654297,1.0
+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,-76.4808807373047,-0.0561800748109818,0.0273328926414251,18.9342765808105,4.8909330368042,513.521606445312,0.283025085926056
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,201.431182861328,-0.0348930135369301,0.023120803758502,31.1249332427979,0.334732443094254,420.418853759766,0.316086024045944
+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,52.8143615722656,-0.0831108838319778,0.042633630335331,18.4900703430176,2.99781060218811,438.400115966797,0.323438435792923
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,89.3496704101562,-0.0836481973528862,0.0366498604416847,22.6060695648193,12.9544486999512,267.919860839844,0.317948848009109
+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,-240.556228637695,-0.113377943634987,0.0353874899446964,15.8114490509033,5.87851285934448,445.881042480469,0.214147239923477
+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%29,96.791259765625,-0.0468717068433762,0.041706096380949,15.2612771987915,5.55444431304932,397.837921142578,0.230691328644753
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-11.0503234863281,-0.0453263111412525,0.0303737428039312,5.88603496551514,24.1033954620361,305.505401611328,0.187653392553329
+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%29,315.884002685547,-0.0466703623533249,0.0450312979519367,44.686279296875,6.81048583984375,741.456298828125,0.13934063911438
+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%2C1-2H3,205.344635009766,-0.0418021231889725,0.0404069423675537,33.1565551757812,0.527949392795563,644.872863769531,0.167861729860306
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,-37.5350952148438,-0.093553900718689,0.0295417234301567,22.27565574646,5.34731197357178,322.40771484375,0.221727967262268
+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%29,297.698913574219,-0.0455952733755112,0.0516365021467209,29.0601406097412,3.774653673172,486.917755126953,0.127113193273544
+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,-255.35205078125,-0.0732700526714325,0.0114543931558728,22.7326908111572,0.0,776.96533203125,0.262456744909286
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,190.275802612305,-0.0234306789934635,0.0348951853811741,13.5516910552979,8.71690082550049,338.340362548828,0.19353649020195
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,-191.663925170898,-0.082160659134388,0.101201772689819,3.24600005149841,17.6838359832764,266.51171875,1.0
+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,20.1635265350342,-0.0682036057114601,0.0437835715711117,16.5984840393066,2.97699022293091,446.32958984375,0.139135599136353
+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%2C1-2H3,127.957763671875,-0.0470287576317787,0.0347698703408241,19.2588977813721,2.47513914108276,469.808380126953,0.20617114007473
+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%29,218.655181884766,-0.0651298463344574,0.0371718890964985,33.1095542907715,3.54677629470825,437.849090576172,0.130930811166763
+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%2C1-2H3,174.811767578125,-0.0427289977669716,0.0308989752084017,22.3177261352539,17.322093963623,598.131530761719,0.0632284507155418
+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%2C1H3,104.96118927002,-0.102513633668423,0.0541195198893547,15.9924840927124,6.29583644866943,242.253311157227,0.165758773684502
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,147.505554199219,-0.0423411652445793,0.0342569425702095,24.2760696411133,1.55254662036896,445.214569091797,0.235523015260696
+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%2C1-2H3,204.955322265625,-0.0621642246842384,0.0385645441710949,26.2666912078857,3.59074831008911,885.220703125,0.188470810651779
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-127.112350463867,-0.112952917814255,0.0211741831153631,13.9872417449951,3.55293536186218,372.3896484375,0.179058328270912
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,108.938652038574,-0.091569148004055,0.0637118816375732,11.3652772903442,7.34584474563599,251.30973815918,0.172405213117599
+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%2C10-11H2,166.77619934082,-0.0423984304070473,0.0412543006241322,19.1368980407715,11.17209815979,480.022216796875,0.0859557464718819
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,44.9949035644531,-0.0513665862381458,0.0346424616873264,9.34165573120117,7.6316704750061,356.043670654297,0.176108047366142
+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%2C1-2H3,163.686447143555,-0.0526267513632774,0.0415981151163578,31.8441047668457,0.229527071118355,504.008758544922,0.20893207192421
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,120.254783630371,-0.0710287913680077,0.0589174292981625,11.6196556091309,11.5464944839478,253.974472045898,0.268591731786728
+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%29,404.825897216797,-0.0284689292311668,0.0283456854522228,39.9429664611816,0.827875673770905,577.064697265625,0.162064149975777
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,307.730590820312,-0.0218139700591564,0.0310788992792368,29.151725769043,1.17440974712372,664.514404296875,0.237855464220047
+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%2C1H3,546.865173339844,-0.0356021411716938,0.0384923070669174,55.077522277832,0.509560286998749,640.225402832031,0.0881723538041115
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,109.585716247559,-0.0458563081920147,0.0382654219865799,12.641655921936,2.2184112071991,304.380432128906,0.249167785048485
+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%29,149.113571166992,-0.0567483901977539,0.0313005596399307,23.4725189208984,1.80095255374908,350.973846435547,0.157146871089935
+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,-43.1713562011719,-0.0651629790663719,0.0254929643124342,31.3809337615967,2.00220370292664,694.882080078125,0.127829790115356
+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%29,27.265064239502,-0.0620149709284306,0.0431851707398891,16.5680694580078,4.24933481216431,477.597259521484,0.138632729649544
+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,-437.630279541016,-0.145563438534737,0.00107384938746691,5.71320676803589,4.04865598678589,464.132476806641,0.136416077613831
+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%2C1-2H3,368.869384765625,-0.0235301330685616,0.0400008000433445,35.9321403503418,1.51533734798431,624.781311035156,0.154849767684937
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,-214.259918212891,-0.121908731758595,0.0400293804705143,3.0,13.722785949707,364.897521972656,0.15365169942379
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,211.398025512695,-0.0473970174789429,0.0376843325793743,25.1937255859375,7.0466775894165,376.632476806641,0.251579195261002
+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,,,
+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,-290.909301757812,-0.113988116383553,0.0123744057491422,9.9192419052124,7.44346570968628,528.153137207031,0.191200703382492
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-125.156517028809,-0.0796049013733864,0.036832582205534,11.8088283538818,7.66463851928711,407.352783203125,0.277622014284134
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,221.312744140625,-0.0458008199930191,0.0332756154239178,11.8900699615479,33.729679107666,283.483337402344,0.298523545265198
+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,60.9943656921387,-0.06875379383564,0.0455580353736877,17.3814830780029,3.40742516517639,436.740661621094,0.134508371353149
+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%2C1H3,162.32487487793,-0.0526413768529892,0.0285609047859907,28.4317264556885,1.90242838859558,710.520385742188,0.155044466257095
+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%2C1-2H3,216.202194213867,-0.0614026561379433,0.0462773479521275,30.506519317627,2.26870441436768,549.661437988281,0.114425502717495
+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%2C1-3H3,187.546737670898,-0.0517770387232304,0.0377882905304432,22.7245197296143,5.20444488525391,602.505554199219,0.125223264098167
+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,-175.055252075195,-0.130874291062355,0.0430216528475285,6.15762090682983,8.0331563949585,252.408813476562,0.213192000985146
+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%2C3-4H2,6.46195316314697,-0.0727636367082596,0.0278821159154177,16.1816558837891,7.17953538894653,389.196624755859,0.273214757442474
+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%2C1-6H3,331.113494873047,-0.0427827425301075,0.0359329581260681,30.6097965240479,8.06081962585449,516.965881347656,0.147323623299599
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,1.17585563659668,-0.0691792741417885,0.0412680506706238,25.6525192260742,1.98461592197418,600.151123046875,0.0862621292471886
+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%2C1H3,174.358322143555,-0.0518882498145103,0.037544060498476,25.7773475646973,3.20568823814392,533.185119628906,0.125015407800674
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,-63.5768508911133,-0.052304707467556,0.0276364590972662,14.6316909790039,15.9380483627319,475.427215576172,0.26457804441452
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,163.176391601562,-0.0487756989896297,0.0299439765512943,21.0528984069824,1.76581740379333,441.523742675781,0.203545659780502
+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,-149.323043823242,-0.101677678525448,0.0457359366118908,9.60003471374512,4.04341411590576,371.195709228516,0.216135889291763
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,202.388565063477,-0.0353243462741375,0.0288865379989147,17.2716903686523,1.73853480815887,391.310150146484,0.10148011893034
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.51815831661224,-0.0803668349981308,0.0328125730156898,13.1328630447388,1.39950478076935,359.796722412109,0.236988395452499
+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%29,183.252029418945,-0.049604132771492,0.0361686237156391,21.5501041412354,1.9709198474884,401.545196533203,0.202323764562607
+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%2C1-2H3,78.9849624633789,-0.0248120632022619,0.0316902212798595,21.522518157959,5.51994609832764,610.579772949219,0.17748561501503
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,177.345260620117,-0.0291657485067844,0.0407053306698799,13.5516910552979,8.53647232055664,336.209716796875,0.160715565085411
+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%2C1-8H3,603.633972167969,-0.0160186123102903,0.0425098687410355,48.7886924743652,0.189158633351326,788.013305664062,0.144716680049896
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-46.9498672485352,-0.0933007299900055,0.0497652515769005,13.262035369873,9.58370780944824,310.801055908203,0.262807488441467
+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,-26.3607692718506,-0.0936861336231232,0.0401115491986275,10.2732419967651,4.73016405105591,315.925109863281,0.234850436449051
+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%2C1-2H3,321.752899169922,-0.0480497926473618,0.0265606846660376,34.9685897827148,2.19088411331177,569.548645019531,0.108553983271122
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.91281270980835,-0.0998829007148743,0.0780009031295776,5.69282817840576,12.8854198455811,168.85578918457,0.232274770736694
+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%2C1-4H3,293.862579345703,-0.0176518484950066,0.0288328938186169,22.9137268066406,4.20329618453979,514.936096191406,0.0838930830359459
+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%2C1H3,18.0537109375,-0.0771301463246346,0.0312142688781023,21.1786918640137,0.538500547409058,490.253723144531,0.227331206202507
+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%2C1H3,196.39909362793,-0.0488794781267643,0.0375849567353725,29.6093463897705,0.362279325723648,556.576232910156,0.109845764935017
+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%2C1-2H3,55.6740684509277,-0.0580677315592766,0.0354625768959522,21.2053127288818,3.5670108795166,535.846130371094,0.1844652146101
+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%2C1-3H3,195.447174072266,-0.0511513948440552,0.0304903965443373,27.1381397247314,3.41150999069214,438.727386474609,0.162676706910133
+InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,-4.9108738899231,-0.0731613710522652,0.0222421307116747,16.7612762451172,9.01570320129395,477.270385742188,0.193198636174202
+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,-272.257873535156,-0.114552870392799,0.00990361999720335,8.40603542327881,9.13556671142578,441.403076171875,0.199757322669029
+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,-102.820274353027,-0.087435930967331,0.0324191339313984,12.4596557617188,2.97972440719604,363.443298339844,0.225037544965744
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,8.13374710083008,-0.0810391306877136,0.0759977176785469,11.1192417144775,5.58787536621094,334.81396484375,0.159442588686943
+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,,,
+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%2C1-2H3,251.653793334961,-0.0535594783723354,0.0370048843324184,25.6525192260742,3.40843486785889,670.997802734375,0.188497796654701
+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%29,112.296913146973,-0.0883486047387123,0.0522450245916843,15.7584838867188,6.53688478469849,342.670501708984,0.114171490073204
+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%2C1-9H3,771.569763183594,-0.0265484303236008,0.0328146144747734,94.9256973266602,1.84689676761627,944.6044921875,0.0630519837141037
+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%2C1-4H3,18.1764278411865,-0.0734702572226524,0.0474473051726818,10.6616563796997,6.41559505462646,354.139709472656,0.167824178934097
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,-91.756332397461,-0.0916216149926186,0.0370759405195713,4.77962112426758,22.1549987792969,301.592987060547,0.243153855204582
+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,-159.570266723633,-0.0901176705956459,0.0172174517065287,11.2656564712524,7.12050151824951,472.349945068359,0.212239563465118
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,-58.9880981445312,-0.0626472234725952,0.0268893148750067,14.7172422409058,13.9836397171021,333.925628662109,0.261026412248611
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-183.876083374023,-0.0939190983772278,0.0104958554729819,4.09320688247681,26.4916324615479,234.43798828125,0.706184029579163
+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%29,225.957748413086,-0.040118370205164,0.0363335162401199,22.5313129425049,2.16163039207458,438.720794677734,0.120288386940956
+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%2C1-2H3,187.57307434082,-0.0457826070487499,0.0341888181865215,21.490104675293,4.71819162368774,719.028015136719,0.190260201692581
+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,-119.041717529297,-0.0633749440312386,0.0272144209593534,6.72603511810303,11.515341758728,378.197845458984,0.469980090856552
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,202.388565063477,-0.0353243462741375,0.0288865379989147,17.2716903686523,1.73853480815887,391.310150146484,0.10148011893034
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,263.325744628906,-0.0238982755690813,0.0258723925799131,23.8025188446045,7.49668788909912,415.062316894531,0.320891827344894
+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%29,335.643188476562,-0.0401223488152027,0.0368416607379913,37.3157958984375,0.563068926334381,543.503845214844,0.113800436258316
+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%2C1-3H3,292.504852294922,-0.0447889305651188,0.0287765767425299,34.2953834533691,0.0,597.928527832031,0.101528771221638
+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%2C2-4H3,273.332611083984,-0.0468721650540829,0.0502656064927578,38.5493812561035,0.517935812473297,892.906433105469,0.170791789889336
+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%2C1-3H3,242.913452148438,-0.0516117885708809,0.0406532660126686,35.0597267150879,1.41008746623993,525.898315429688,0.180602863430977
+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%2C1-2H3,198.756103515625,-0.0434590317308903,0.0369811542332172,28.2865180969238,0.88998955488205,704.536865234375,0.149669989943504
+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%2C1-3H3,213.995407104492,-0.020073676481843,0.0343355163931847,28.1041393280029,0.709060966968536,534.485778808594,0.0564989633858204
+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%2C1-5H3,474.247131347656,-0.0221854783594608,0.0357801280915737,41.0926246643066,0.519698679447174,744.543579101562,0.137307420372963
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,385.360107421875,-0.0250029321759939,0.0366428345441818,30.7661056518555,2.49480319023132,581.870666503906,0.245280534029007
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,7.24682807922363,,,
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-236.589416503906,-0.118765249848366,0.0203395560383797,10.3220348358154,10.1727275848389,516.012329101562,0.166993767023087
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,196.938568115234,-0.0434960685670376,0.0240851305425167,16.2628974914551,23.5593566894531,305.713958740234,0.261582762002945
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,147.786315917969,-0.0521093010902405,0.0500105023384094,11.0948629379272,7.84260416030884,344.452331542969,0.156082570552826
+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%29,220.079162597656,-0.055943850427866,0.0338590852916241,35.5477256774902,4.3949761390686,421.215545654297,0.224417462944984
+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%29,472.931365966797,-0.0353383310139179,0.0283613428473473,65.89990234375,0.427766114473343,1175.15771484375,0.0857325345277786
+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%29,96.1736221313477,-0.112630046904087,0.0450556129217148,21.8544845581055,6.11979961395264,196.93994140625,0.176452904939651
+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,,,
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,104.914962768555,-0.0586209669709206,0.0592949502170086,8.97244930267334,13.3525638580322,253.567230224609,0.257407873868942
+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%2C1-5H3,492.285491943359,-0.0198891814798117,0.0305221155285835,46.012622833252,0.803051710128784,727.454467773438,0.200254559516907
+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%2C1-2H3,410.400482177734,-0.0389723069965839,0.0369349606335163,42.3762092590332,0.414539128541946,689.132385253906,0.07382932305336
+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%2C2-6H3,409.505554199219,-0.0353288277983665,0.0345082096755505,32.2553825378418,0.99721521139145,912.195129394531,0.174209371209145
+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,-165.734375,-0.0926902145147324,0.0420418418943882,24.424898147583,3.1212899684906,486.803680419922,0.125199198722839
+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%2C1-4H3,283.710571289062,-0.0333584658801556,0.029589781537652,43.5449676513672,0.248136281967163,566.56884765625,0.13701120018959
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-90.7128295898438,-0.0701402723789215,0.0224430151283741,3.0264139175415,28.6581439971924,244.913909912109,0.589040040969849
+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,-498.249877929688,-0.147584065794945,0.0037331753410399,5.03999996185303,3.39490938186646,506.709564208984,0.126115366816521
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,408.279205322266,-0.0257321745157242,0.022121949121356,37.95458984375,10.8325281143188,632.978759765625,0.235120132565498
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,140.505264282227,-0.0496102198958397,0.0369174219667912,11.6196556091309,2.24039578437805,244.18977355957,0.403482526540756
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,116.660865783691,-0.102171868085861,0.083219975233078,6.559241771698,17.4575443267822,116.355529785156,0.266700953245163
+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,-60.6286964416504,-0.0570027530193329,0.0268328469246626,23.8005199432373,4.22754383087158,636.596252441406,0.147938370704651
+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%2C1-3H3,318.038970947266,-0.0332889370620251,0.0345937460660934,32.5665550231934,0.122132986783981,425.941101074219,0.176959216594696
+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%2C1H3,194.114227294922,-0.0540227517485619,0.0371890962123871,26.0173473358154,2.68441009521484,514.706298828125,0.091624528169632
+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%29,247.860046386719,-0.0427116304636002,0.0478589758276939,21.5501041412354,2.22135853767395,383.44677734375,0.197957754135132
+InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,13.7757034301758,-0.0630424320697784,0.0385021530091763,15.3192768096924,6.40947723388672,473.380828857422,0.208745092153549
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,-14.2949094772339,-0.12451995909214,0.0921332761645317,4.65762090682983,21.2502460479736,130.874557495117,0.369782209396362
+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,-150.451431274414,-0.104679517447948,0.0477426871657372,14.8512420654297,2.38247489929199,369.469665527344,0.119678124785423
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-15.3307189941406,-0.151103138923645,0.0818092003464699,6.28882789611816,10.154239654541,50.9874610900879,0.240680664777756
+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,-188.741653442383,-0.0701145976781845,0.0282723680138588,25.602897644043,2.92364764213562,725.063598632812,0.126416519284248
+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%2C1-3H3,321.010528564453,-0.0271892882883549,0.0453141331672668,33.4125900268555,2.28740787506104,616.353637695312,0.0996808037161827
+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%29,7.4726300239563,-0.0905168056488037,0.0538012273609638,37.4561386108398,2.24316358566284,720.930725097656,0.0808632895350456
+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%29,65.4144058227539,-0.116500563919544,0.0549200735986233,14.7640695571899,5.51170349121094,156.473083496094,0.164570897817612
+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%2C1-2H3,275.425598144531,-0.0372196212410927,0.0427593924105167,27.2865543365479,6.70319414138794,619.54541015625,0.120208777487278
+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%29,209.734283447266,-0.0492852814495564,0.0432150475680828,27.8389339447021,2.33690619468689,584.185974121094,0.144389986991882
+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%29,257.866485595703,-0.0474570505321026,0.0311699043959379,27.676139831543,2.36945390701294,483.255187988281,0.170403689146042
+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%29,185.890533447266,-0.0707560554146767,0.0511747226119041,38.4851417541504,1.78324151039124,676.543518066406,0.133031189441681
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,32.6710815429688,-0.0661374777555466,0.0316177010536194,13.4176559448242,4.71278285980225,368.891021728516,0.110492341220379
+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%29,26.750358581543,-0.0679767802357674,0.0705830082297325,13.9148626327515,12.4592361450195,478.433380126953,0.202693626284599
+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%2C1H3,78.5660171508789,-0.0551875419914722,0.0341443009674549,17.1944847106934,6.25878953933716,489.145751953125,0.0737694799900055
+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,-76.6687622070312,-0.0754534006118774,0.0394488126039505,9.07924175262451,0.0,529.274780273438,0.145342662930489
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,92.6141510009766,-0.0944252014160156,0.0820948407053947,1.7532069683075,113.09733581543,205.711486816406,0.62640368938446
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,260.180603027344,-0.0236051920801401,0.024047689512372,31.0365180969238,1.47869372367859,485.435028076172,0.218497395515442
+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,-105.138862609863,-0.0724586471915245,0.0161180440336466,23.4058971405029,0.0,557.740661621094,0.266108602285385
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,92.9333572387695,-0.0530155338346958,0.0430163070559502,18.4396553039551,2.88221120834351,278.452392578125,0.352215349674225
+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%29,125.455871582031,-0.0760126560926437,0.0687877014279366,14.2320699691772,6.61527967453003,286.689666748047,0.126693531870842
+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%2C1-2H3,72.5602111816406,-0.0837007984519005,0.0286149755120277,9.43324184417725,14.2530517578125,203.681716918945,0.429584622383118
+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,-73.3548583984375,-0.104534104466438,0.0506453737616539,12.1688280105591,6.67588424682617,356.995971679688,0.138943001627922
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,14.0319995880127,,,
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,12.4925680160522,-0.0541166998445988,0.0500931479036808,6.559241771698,23.4179039001465,305.873657226562,0.35981348156929
+InChI%3D1S%2FCBrN%2Fc2-1-3,103.211463928223,-0.0660191923379898,0.0751179978251457,1.95000004768372,62.7042274475098,94.6530456542969,0.996429562568665
+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,-146.891204833984,-0.0872438624501228,0.0265570916235447,27.1606903076172,1.76960146427155,684.08935546875,0.164221227169037
+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%2C1H3,255.210784912109,-0.0277665704488754,0.0393503792583942,27.8389339447021,1.79835534095764,703.135314941406,0.0975745990872383
+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%2C1H3,221.282211303711,-0.035494688898325,0.0325903221964836,27.6121406555176,0.958206593990326,688.426391601562,0.161237567663193
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,145.960220336914,-0.016811253502965,0.0316998735070229,10.9320697784424,1.94471740722656,333.645782470703,0.140554934740067
+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%2C1H3,237.218078613281,-0.0764190852642059,0.0458157397806644,31.2973823547363,5.07065963745117,362.854156494141,0.142104625701904
+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%2C1-5H3,311.705139160156,-0.0157844554632902,0.0318136513233185,29.7637615203857,1.82592940330505,692.641906738281,0.0738453194499016
+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,-3.64846897125244,-0.0912913829088211,0.0342559814453125,29.0723114013672,1.45545697212219,474.063201904297,0.128960177302361
+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%2C1-5H3,400.157104492188,-0.0275167766958475,0.0352757573127747,38.2025871276855,0.303606271743774,819.705261230469,0.123581647872925
+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%29,3.07676458358765,-0.089737817645073,0.0298821292817593,26.2766914367676,6.37070035934448,373.125030517578,0.280305474996567
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,116.170150756836,-0.056619331240654,0.0345576591789722,10.9320697784424,16.0760669708252,258.288330078125,0.317084610462189
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,183.536575317383,-0.0432659648358822,0.0392441712319851,22.9157257080078,3.79680824279785,391.80078125,0.158848136663437
+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,,,
+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,-82.600471496582,-0.0938164964318275,0.0447866357862949,10.1644487380981,10.6054306030273,385.118286132812,0.183672919869423
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,278.453948974609,-0.0290535278618336,0.0213928427547216,35.4977607727051,2.53956651687622,495.454620361328,0.288928955793381
+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,-8.5388240814209,-0.0720792040228844,0.0447117649018764,20.9144840240479,6.82297611236572,510.95703125,0.164366856217384
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,354.041290283203,-0.0343102551996708,0.0386634059250355,24.6104831695557,4.41290378570557,460.860656738281,0.164815425872803
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,38.7342681884766,-0.0757154524326324,0.040359053760767,10.8192415237427,11.2200288772583,250.952117919922,0.206047922372818
+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%29,165.134094238281,-0.060018714517355,0.0649970397353172,17.05810546875,4.20189142227173,402.659423828125,0.113383643329144
+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%2C1-4H3,332.844329833984,-0.0372601635754108,0.0252729468047619,51.6626930236816,1.34153389930725,795.691589355469,0.13330814242363
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-317.223510742188,-0.106258779764175,0.017892399802804,3.35599994659424,5.93992042541504,462.156494140625,0.203607723116875
+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%29,187.470291137695,-0.0528642348945141,0.0501510091125965,23.2341041564941,5.32822847366333,491.971649169922,0.153090953826904
+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,-217.502136230469,-0.098855972290039,0.0154399368911982,11.6684494018555,8.82962989807129,433.694366455078,0.255542010068893
+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%29,302.761505126953,-0.0269794426858425,0.0297163520008326,39.260555267334,0.515459597110748,571.0576171875,0.269239515066147
+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%2C1-2H3,23.6484279632568,-0.0674545168876648,0.0286920759826899,34.1895523071289,1.50978016853333,749.895263671875,0.154644533991814
+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%2C1-4H3,119.319786071777,-0.0396741479635239,0.0271142683923244,37.5862083435059,2.06174302101135,921.827209472656,0.155232846736908
+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%29,203.585800170898,-0.0575049519538879,0.0600144006311893,25.3321056365967,4.67243719100952,440.577209472656,0.141639798879623
+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%29,81.9864807128906,-0.0842980146408081,0.0453561320900917,13.630069732666,9.74803447723389,376.776153564453,0.182179838418961
+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%29,26.9993953704834,-0.0579883642494678,0.0317124202847481,15.0720701217651,6.4220609664917,430.358673095703,0.19381158053875
+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%29,187.60026550293,-0.0251810625195503,0.0342863574624062,19.6981048583984,1.9373300075531,467.657012939453,0.191964387893677
+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%2C1-3H3,182.097183227539,-0.0456670373678207,0.0332401692867279,27.1381397247314,1.64542150497437,503.074127197266,0.163890078663826
+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%29,234.627532958984,-0.0529182888567448,0.0435386076569557,17.8808975219727,7.92383766174316,365.495239257812,0.163485750555992
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,-87.469612121582,-0.118960477411747,0.0299863759428263,6.17082786560059,9.02152252197266,187.857025146484,0.356867551803589
+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%2C1-2H3,59.9689636230469,-0.0500716865062714,0.0295604318380356,30.7508983612061,1.9200611114502,761.889099121094,0.285794585943222
+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%29,238.247222900391,-0.0704873576760292,0.0446173064410686,41.123348236084,1.37544536590576,476.306060791016,0.0951560586690903
+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%29,220.255996704102,-0.0778059065341949,0.0533844232559204,24.1697254180908,4.49320316314697,435.095489501953,0.117212854325771
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,346.954223632812,-0.0331783294677734,0.0341588892042637,27.8825531005859,7.79681491851807,456.531616210938,0.154194787144661
+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%29,268.295288085938,-0.059381440281868,0.0381777808070183,68.7759704589844,1.03089094161987,1139.59521484375,0.0518570058047771
+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%2C1-9H3,626.421081542969,-0.0219349879771471,0.0230512619018555,61.6367645263672,0.0,872.348083496094,0.135615482926369
+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%2C1-4H3,348.941223144531,-0.0247727930545807,0.0319993905723095,37.4453468322754,0.340543627738953,593.847473144531,0.159015119075775
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,-15.7820692062378,-0.100970521569252,0.0637431740760803,8.2048282623291,13.2121925354004,171.535736083984,0.309746861457825
+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,-97.814567565918,-0.0703055039048195,0.0383927226066589,14.3988628387451,1.39246785640717,516.076416015625,0.112955518066883
+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%2C1-3H3,283.126068115234,-0.0371396727859974,0.0476345792412758,26.450553894043,2.81914782524109,544.352661132812,0.127043545246124
+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%29,214.763320922852,-0.0464787520468235,0.0400012545287609,19.634105682373,9.0626392364502,338.536804199219,0.246237322688103
+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%2C1-2H3,133.717498779297,-0.054391510784626,0.0311944894492626,29.9205532073975,1.9087165594101,685.556945800781,0.132530823349953
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,33.1952934265137,-0.107769653201103,0.0737781524658203,15.4172420501709,6.92368841171265,187.804931640625,0.292862862348557
+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%2C1-3H3,231.923385620117,-0.0251950640231371,0.0211662203073502,33.2229347229004,1.26041185855865,680.001647949219,0.198510691523552
+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%29,21.246639251709,-0.135248079895973,0.0825153589248657,18.8016567230225,5.29817247390747,86.8082885742188,0.181984648108482
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,199.207534790039,-0.0493567958474159,0.0547954402863979,15.3048982620239,12.6185293197632,289.373413085938,0.219309434294701
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,19.0843486785889,-0.0698060467839241,0.0488977134227753,7.58844900131226,6.94600677490234,306.984954833984,0.152903541922569
+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,-98.7315139770508,-0.0755934342741966,0.036142997443676,17.9776554107666,3.58456587791443,483.468536376953,0.262347221374512
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,47.8105545043945,,,
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,321.42724609375,-0.0179542526602745,0.0281375609338284,32.2553825378418,0.63787454366684,594.77783203125,0.0722443535923958
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-73.2145843505859,-0.0124404896050692,0.0176490228623152,21.6384830474854,0.206534653902054,508.377716064453,0.156112372875214
+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,-27.6508178710938,-0.0760873854160309,0.0399847440421581,44.7465896606445,1.39657998085022,1011.57415771484,0.0689190328121185
+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,-51.0942726135254,-0.0991835221648216,0.0510041452944279,8.11324214935303,5.48653030395508,248.109375,0.237287178635597
+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%2C9H2,149.212142944336,-0.0461816005408764,0.0359779745340347,25.0737266540527,0.422917902469635,610.295104980469,0.0831072181463242
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,14.7388801574707,-0.0584742985665798,0.0303369630128145,3.69962096214294,49.3531455993652,221.852035522461,0.369666755199432
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-0.143515154719353,-0.0435255095362663,0.0312785431742668,8.90844917297363,8.40769290924072,393.236083984375,0.208939373493195
+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%29,52.2191047668457,-0.053338386118412,0.0449744053184986,15.4188632965088,5.7109169960022,462.081848144531,0.168443113565445
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-300.841583251953,-0.111969038844109,0.013631041161716,2.51999998092651,9.4163999557495,384.243408203125,0.16666667163372
+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%29,13.6156377792358,-0.0932304337620735,0.0447104535996914,35.7324829101562,2.15446162223816,594.946960449219,0.101156875491142
+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,-239.331787109375,-0.0662812739610672,0.0208496078848839,30.2499332427979,1.89371597766876,908.056884765625,0.184516087174416
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-48.4270629882812,-0.0585607998073101,0.0286854058504105,5.21282815933228,23.0162525177002,349.296936035156,0.180951297283173
+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,-165.384750366211,-0.11612094193697,0.0191276501864195,11.786449432373,2.13060283660889,330.932586669922,0.214238375425339
+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%2C1-2H3,207.026458740234,-0.0440603718161583,0.0329433158040047,28.3505191802979,1.18433797359467,839.766784667969,0.141150578856468
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,248.180847167969,-0.0216973312199116,0.0401227250695229,13.5516910552979,11.0442581176758,281.77783203125,0.211803749203682
+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%29,21.7234992980957,-0.0777140781283379,0.0456396192312241,18.0040702819824,4.43822622299194,360.686492919922,0.2974873483181
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,136.015106201172,-0.0680842325091362,0.0428437404334545,16.6800708770752,3.0013279914856,320.637054443359,0.218195930123329
+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,-215.589828491211,-0.102770045399666,0.0308338422328234,25.929069519043,3.95787262916565,530.670104980469,0.185181498527527
+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%2C1-3H3,347.932800292969,-0.0186668019741774,0.0348612703382969,36.357795715332,1.01674103736877,742.659484863281,0.0453237965703011
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-155.360137939453,-0.0908656269311905,0.0280437432229519,5.80882787704468,6.37599468231201,351.922515869141,0.15909019112587
+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%29,374.085235595703,-0.0605643913149834,0.0508949756622314,37.4797248840332,1.2820680141449,686.812744140625,0.0998442396521568
+InChI%3D1S%2FCClN%2Fc2-1-3,-75.0606994628906,-0.0788456276059151,0.0873746573925018,1.08000004291534,55.452335357666,84.5800552368164,1.0
+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,,,,30.7776908874512,,,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,60.8787956237793,-0.0293761715292931,0.0345318131148815,8.74565601348877,9.71460723876953,358.068542480469,0.130218967795372
+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%2C1-3H3,263.680114746094,-0.0408325530588627,0.0299017820507288,30.2825546264648,1.94376254081726,563.105712890625,0.164692342281342
+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%29,90.695083618164,-0.0427446067333221,0.0355891548097134,25.4205188751221,2.90605521202087,643.457336425781,0.164804816246033
+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%29,34.4158020019531,-0.0655400678515434,0.0362496674060822,15.6680698394775,5.57271671295166,414.123229980469,0.187083840370178
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,283.233734130859,-0.0305681470781565,0.0279113966971636,21.8641395568848,12.9049882888794,338.7353515625,0.263627767562866
+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%2C1-2H3,118.181114196777,-0.0474016331136227,0.0293694008141756,26.6932773590088,0.139375269412994,569.425720214844,0.197927236557007
+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%29,22.8996658325195,-0.0684029906988144,0.0497050024569035,7.58844900131226,6.27200078964233,310.425018310547,0.152903541922569
+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,-18.8790245056152,-0.0781912580132484,0.0509781651198864,15.6028633117676,5.12867403030396,414.269958496094,0.183146074414253
+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%29,338.07666015625,-0.0256349369883537,0.0363853871822357,31.3837604522705,0.460708826780319,531.910095214844,0.0939654260873795
+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%2C1-5H3,282.575103759766,-0.0411085784435272,0.0368352942168713,30.6853466033936,3.5373899936676,513.582214355469,0.156036093831062
+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%29,244.353988647461,-0.0394474267959595,0.0466229952871799,22.9341049194336,3.17067217826843,466.743530273438,0.18855020403862
+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%29,224.168121337891,-0.0400641672313213,0.0308788847178221,34.1209335327148,2.22410178184509,489.073577880859,0.265532582998276
+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%2C13H2,180.45719909668,-0.0452774651348591,0.0425178185105324,26.0173473358154,3.01331543922424,653.530517578125,0.081189252436161
+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,-61.0406532287598,-0.08688073605299,0.0427012033760548,22.1642761230469,2.00137710571289,543.089111328125,0.187391191720963
+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%29,57.3576278686523,-0.0627170652151108,0.0357211232185364,11.9988632202148,9.4203987121582,456.821411132812,0.226403653621674
+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%2C1-3H3,150.884963989258,-0.0542238652706146,0.0336256697773933,31.0859336853027,0.834870398044586,727.393859863281,0.181009367108345
+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%29,152.102249145508,-0.0390485934913158,0.0257538594305515,27.7837600708008,7.30664300918579,686.755310058594,0.145979359745979
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,434.072235107422,-0.0191291552037001,0.025331711396575,44.3945541381836,1.94230079650879,683.677612304688,0.139213547110558
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,55.3115577697754,-0.0511134788393974,0.0244311317801476,23.9693126678467,3.53296446800232,540.846557617188,0.236914500594139
+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,-82.9523468017578,-0.0579952597618103,0.0292244404554367,12.2256555557251,6.63875532150269,540.956420898438,0.17470882833004
+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%29,15.8888912200928,-0.0688218027353287,0.02656614407897,29.985725402832,0.0,460.805389404297,0.146517500281334
+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%2C1-2H3,120.618537902832,-0.0467922911047935,0.032751701772213,27.494140625,1.04920589923859,611.675170898438,0.155457153916359
+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%2C1-3H3,79.4591064453125,-0.0518538095057011,0.0304763317108154,30.8233814239502,3.429767370224,558.251037597656,0.121711544692516
+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%2C6H2,174.947418212891,-0.0561778731644154,0.04561622813344,23.0501041412354,1.33540439605713,528.454162597656,0.118254959583282
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,194.775207519531,-0.0424958281219006,0.0328049883246422,26.4624843597412,2.2698380947113,479.8134765625,0.23130239546299
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,315.999572753906,-0.0170023422688246,0.0248693432658911,28.1753463745117,4.50380897521973,458.468322753906,0.28730434179306
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-183.450454711914,-0.100390061736107,0.010586915537715,3.22320699691772,24.4497299194336,232.009658813477,0.710292398929596
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-215.3271484375,-0.0766250416636467,0.0394094809889793,6.27962112426758,5.28281688690186,422.95751953125,0.399980425834656
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,184.172225952148,-0.0486863180994987,0.0280416123569012,36.2257270812988,5.19154644012451,520.852111816406,0.230469509959221
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,92.4594116210938,-0.0722065269947052,0.0463941171765327,11.6196556091309,8.27349376678467,267.839996337891,0.260947048664093
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-181.446090698242,-0.107646316289902,0.0110182128846645,2.35320711135864,22.854040145874,228.677963256836,0.712559044361115
+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%29,134.002044677734,-0.0573692843317986,0.0393653847277164,24.4208984375,4.22956228256226,390.641143798828,0.160878926515579
+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,-73.1181793212891,-0.0764325186610222,0.0277755707502365,31.3023128509521,3.67975115776062,576.653381347656,0.205865442752838
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-232.718704223633,-0.133632123470306,0.0111308004707098,9.07924175262451,8.81879997253418,377.83935546875,0.108260042965412
+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%29,174.774536132812,-0.0490288734436035,0.0418089181184769,29.9153461456299,4.1958589553833,563.653686523438,0.159634932875633
+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%29,124.345207214355,-0.0940147638320923,0.0539900213479996,16.1480693817139,4.09406566619873,254.644836425781,0.148540437221527
+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%2C1-2H3,144.722030639648,-0.0631858259439468,0.047800000756979,17.4913120269775,10.1248712539673,352.347595214844,0.174523904919624
+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%29,253.595611572266,-0.0347278453409672,0.0329122990369797,24.7177257537842,1.23133957386017,474.652282714844,0.117292188107967
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,14.7013692855835,-0.0627710446715355,0.0344204381108284,28.8009338378906,1.45309460163116,639.784240722656,0.141532972455025
+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,-83.2802505493164,-0.0700856894254684,0.0181461740285158,26.0255184173584,3.86227893829346,625.115600585938,0.231726557016373
+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%2C1-2H3,247.275848388672,-0.0458255112171173,0.0452310405671597,27.1864833831787,1.27888870239258,464.668212890625,0.14735908806324
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,86.8961029052734,-0.067222535610199,0.0608744546771049,6.9924488067627,15.2932395935059,233.830764770508,0.269748449325562
+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,-3.39220023155212,-0.074147567152977,0.0265544839203358,19.44407081604,2.83170294761658,369.929107666016,0.200327754020691
+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%2C1-3H3,344.261779785156,-0.0468072146177292,0.0417340621352196,28.0657253265381,2.28987550735474,530.474853515625,0.198774933815002
+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%29,107.727577209473,-0.0703272894024849,0.0373090580105782,20.7445182800293,8.07500267028809,412.525604248047,0.142971158027649
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,155.483703613281,-0.0433172807097435,0.0497078336775303,10.9320697784424,19.4766387939453,275.033294677734,0.335458278656006
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,165.820159912109,-0.0437688231468201,0.055260743945837,12.0252771377563,5.70520544052124,404.307312011719,0.110724419355392
+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%29,109.293029785156,-0.0281543172895908,0.0300931669771671,8.74565601348877,12.8398590087891,329.873870849609,0.171055272221565
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,285.550750732422,-0.0429278425872326,0.0346099175512791,22.0108985900879,2.28439092636108,364.152740478516,0.204412758350372
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,282.87060546875,-0.00153718120418489,0.0325803011655807,20.131311416626,0.0,316.017486572266,0.0744587928056717
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-193.739395141602,-0.120831936597824,0.0117784207686782,3.86641407012939,15.3477277755737,271.785980224609,0.354643374681473
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,72.2866058349609,-0.0591064430773258,0.0400472767651081,16.448070526123,11.1151247024536,312.856719970703,0.305621832609177
+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%2C1-3H3,3.60919904708862,-0.0459501147270203,0.0280478578060865,28.3665542602539,3.66501784324646,719.251953125,0.112210899591446
+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,-1.58679068088531,-0.107278630137444,0.0455376207828522,13.5120697021484,10.0883502960205,254.347076416016,0.195151627063751
+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%2C1-2H3,217.370330810547,-0.0430821739137173,0.040884967893362,27.094898223877,0.607817471027374,474.810180664062,0.144377589225769
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,320.621887207031,-0.0177587792277336,0.0236256774514914,30.3617610931396,4.83759737014771,469.459228515625,0.276919722557068
+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,-79.5081176757812,-0.083678312599659,0.0277400352060795,25.7048625946045,2.17641139030457,504.833038330078,0.287738502025604
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-204.926742553711,-0.08481465280056,0.0198229514062405,7.04762077331543,7.53921985626221,410.211700439453,0.171776577830315
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-2.86204814910889,-0.0776659548282623,0.0418074950575829,22.6784496307373,4.49110078811646,355.269653320312,0.363705605268478
+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%29,33.2634124755859,-0.0637015327811241,0.0376763232052326,33.4753456115723,1.84632658958435,776.038818359375,0.163326501846313
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,0.0,,,
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,21.1533908843994,-0.0667020753026009,0.0329383350908756,5.21282815933228,35.6227073669434,343.339752197266,0.231378927826881
+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,,,
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-157.372375488281,-0.0781553685665131,0.0189668145030737,9.23403453826904,7.18931293487549,457.566680908203,0.168065756559372
+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%2C1-4H3,127.542289733887,-0.0477330796420574,0.0193378459662199,37.8150024414062,8.70620822906494,825.895935058594,0.0994701981544495
+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%2C1-7H3,460.244293212891,-0.0295864809304476,0.0266067925840616,41.9590377807617,2.88098883628845,721.816833496094,0.180373340845108
+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%29,78.661735534668,-0.0469879694283009,0.0343231186270714,16.0432777404785,6.92609548568726,429.988220214844,0.276717275381088
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-57.7854423522949,-0.0902961492538452,0.0378138162195683,3.0264139175415,45.0043601989746,271.755065917969,0.500762104988098
+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,-56.0683555603027,-0.0777150765061378,0.0570211596786976,12.0112419128418,1.24062502384186,361.178039550781,0.173348411917686
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,139.468002319336,-0.0362991243600845,0.0341355241835117,10.9320697784424,14.6314525604248,325.418548583984,0.335092812776566
+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%2C1-5H3,131.823883056641,-0.0613038577139378,0.0295081827789545,28.8141403198242,2.13176131248474,524.787658691406,0.209912270307541
+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,-281.624969482422,-0.123775273561478,0.0400321744382381,22.5016555786133,1.51164019107819,507.172180175781,0.187083646655083
+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,-243.896896362305,-0.11730370670557,0.0362998098134995,26.3548622131348,2.36266994476318,425.331329345703,0.160280674695969
+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%29,512.37548828125,-0.0245735831558704,0.0510751903057098,45.4814872741699,0.0,616.184936523438,0.0743748992681503
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,215.592864990234,-0.0497715771198273,0.0549675337970257,13.3452768325806,15.3134489059448,231.198776245117,0.294441163539886
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,54.5176200866699,-0.0676154270768166,0.0352131612598896,22.3204498291016,4.28489542007446,518.191284179688,0.208002269268036
+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,-141.074264526367,-0.083821527659893,0.0321266315877438,27.7584838867188,3.376704454422,574.804382324219,0.145843312144279
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,22.8352718353271,-0.0851735174655914,0.0199190303683281,23.884069442749,7.69221210479736,246.206741333008,0.185918897390366
+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%29,109.424629211426,-0.059564970433712,0.0391583777964115,16.7744846343994,10.3831796646118,377.960723876953,0.239617377519608
+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%2C1-2H3,141.431137084961,-0.0375935137271881,0.0269871894270182,23.1293125152588,4.4801812171936,485.976837158203,0.254628509283066
+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%2C1-2H3,251.682418823242,-0.0546856261789799,0.049780935049057,26.1133117675781,0.693930566310883,449.757202148438,0.146454155445099
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,-157.426406860352,-0.0776101723313332,0.0240559037774801,12.3072423934937,1.0324672460556,426.041656494141,0.106836728751659
+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%29,135.96305847168,-0.044524222612381,0.0418713055551052,18.4716911315918,1.95997595787048,386.111846923828,0.108870349824429
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,155.501052856445,-0.0669955611228943,0.040355060249567,22.6656913757324,6.53743457794189,352.046997070312,0.204176470637321
+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%29,232.780044555664,-0.0592831000685692,0.0590440928936005,28.9768981933594,3.12414956092834,553.108825683594,0.115948215126991
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,71.6542663574219,-0.115440905094147,0.0641152337193489,3.14441394805908,109.358840942383,181.013107299805,0.347584366798401
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,353.678100585938,-0.0231303442269564,0.0227058734744787,35.4093475341797,2.12693023681641,562.601928710938,0.202039510011673
+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%2C1-2H3,209.538726806641,-0.0427830070257187,0.0211558435112238,31.6229686737061,1.01737129688263,794.047607421875,0.174224615097046
+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%2C1-3H3,95.7958679199219,-0.107240498065948,0.051381379365921,28.6645545959473,0.851778090000153,430.766265869141,0.0563883185386658
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_joelib.csv b/cv/data/csv/LOAEL_joelib.csv
index def2e37..d5f36d5 100644
--- a/cv/data/csv/LOAEL_joelib.csv
+++ b/cv/data/csv/LOAEL_joelib.csv
@@ -1,440 +1,440 @@
-SMILES,HBD1,HeavyBonds,KierShape1,FractionRotatableBonds,HBD2,KierShape2,GraphShapeCoefficient,NumberOfAtoms,KierShape3,NumberOfBonds,HBA1,BasicGroups,HeteroCycles,HBA2,NumberOfHal,RotatableBonds,LogP,HydrophobicGroups,TopologicalDiameter,PolarSurfaceArea,AliphaticOHGroups,AromaticBonds,ZagrebIndex1,MolarRefractivity,MolecularWeight
-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%2C4-6H2,0.0,22.0,14.9173553719008,0.136363636363636,0.0,6.01171875,8.0,20.0,3.12244897959184,22.0,3.0,0.0,2.0,4.0,3.0,3.0,3.6642,0.0,9.0,39.94,0.0,11.0,108.0,81.446,364.972992897034
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,15.0,10.5155555555556,0.0,0.0,4.68,8.0,14.0,2.75,15.0,2.0,0.0,2.0,2.0,0.0,0.0,2.1044,0.0,9.0,6.48,0.0,0.0,70.0,54.6724,172.14599609375
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,21.0,16.3718820861678,0.142857142857143,1.0,6.01171875,9.0,20.0,3.27662105889352,21.0,1.0,0.0,0.0,1.0,5.0,3.0,5.5995,0.0,10.0,20.23,1.0,12.0,106.0,86.1928,361.417990684509
-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%29,3.0,32.0,27.24609375,0.3125,3.0,15.0089232599643,13.0,31.0,10.2083333333333,32.0,11.0,2.0,0.0,11.0,0.0,10.0,4.1805,0.0,14.0,163.12,3.0,12.0,146.0,119.8474,424.308992385864
-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%2C3-4H2,0.0,19.0,14.409972299169,0.157894736842105,0.0,5.17479191438763,7.0,18.0,2.65927977839335,19.0,4.0,0.0,1.0,4.0,4.0,3.0,3.4588,0.0,8.0,62.68,0.0,0.0,96.0,72.5092,339.993993759155
-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%29,2.0,13.0,11.0769230769231,0.153846153846154,2.0,5.671875,7.0,13.0,3.7037037037037,13.0,3.0,0.0,1.0,3.0,1.0,2.0,0.2324,0.0,8.0,69.19,0.0,6.0,58.0,50.1564,189.56499671936
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.0,13.0,11.0769230769231,0.230769230769231,1.0,5.0242214532872,7.0,13.0,3.7037037037037,13.0,2.0,0.0,0.0,3.0,2.0,3.0,1.1221,0.0,8.0,49.36,0.0,6.0,60.0,47.6505,214.99099445343
-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%2C1H3,0.0,26.0,18.7810650887574,0.192307692307692,0.0,6.622248661511,9.0,24.0,3.75887573964497,26.0,4.0,0.0,1.0,5.0,3.0,5.0,4.2861,0.0,10.0,85.62,0.0,11.0,134.0,76.5085,347.228992462158
-InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,29.0,24.2711058263971,0.241379310344828,0.0,9.87128177393186,10.0,28.0,5.79561042524005,29.0,5.0,0.0,0.0,1.0,5.0,7.0,6.3872,0.0,11.0,94.88,0.0,12.0,144.0,97.222,409.637989044189
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,11.0,9.09090909090909,0.181818181818182,0.0,4.79289940828402,7.0,11.0,2.84444444444444,11.0,1.0,0.0,0.0,1.0,0.0,2.0,2.7283,0.0,8.0,9.23,0.0,6.0,48.0,47.702,136.108996391296
-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%2C1-4H3,0.0,28.0,26.0357142857143,0.571428571428571,0.0,15.7889273356401,16.0,28.0,10.0535395597858,28.0,4.0,0.0,0.0,4.0,0.0,16.0,6.43300000000001,12.0,17.0,52.6,0.0,6.0,124.0,113.619,352.259990692139
-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%2C1H3,0.0,24.0,19.3263888888889,0.208333333333333,0.0,7.92,9.0,23.0,4.15879017013232,24.0,2.0,0.0,1.0,3.0,5.0,5.0,5.45548,0.0,10.0,37.95,0.0,11.0,118.0,83.921,396.528990745544
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,6.0,7.0,0.166666666666667,2.0,1.85185185185185,2.0,7.0,2.66666666666667,6.0,2.0,0.0,0.0,2.0,3.0,1.0,1.5911,0.0,3.0,40.46,2.0,0.0,30.0,27.4046,162.378995895386
-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%29,2.0,27.0,22.2908093278464,0.259259259259259,2.0,10.518626734843,13.0,26.0,6.84297520661157,27.0,9.0,1.0,1.0,9.0,1.0,7.0,2.0237,0.0,14.0,147.5,1.0,12.0,128.0,93.1855,385.703993797302
-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%2C11-15H2,1.0,26.0,18.7810650887574,0.230769230769231,1.0,9.62975778546713,15.0,24.0,5.76190476190476,26.0,3.0,1.0,2.0,3.0,1.0,6.0,3.2229,0.0,16.0,37.64,0.0,12.0,120.0,88.3976,305.226992607117
-InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,18.0,16.0555555555556,0.388888888888889,0.0,7.55555555555556,9.0,18.0,5.26748971193416,18.0,6.0,0.0,0.0,4.0,0.0,7.0,4.4449,0.0,10.0,115.41,0.0,6.0,84.0,73.655,277.152997016907
-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%2C1-3H3,0.0,28.0,23.280612244898,0.214285714285714,0.0,8.02469135802469,12.0,27.0,4.30221200804367,28.0,2.0,0.0,0.0,2.0,8.0,6.0,5.5518,3.0,13.0,26.3,0.0,6.0,146.0,81.559,404.623987197876
-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%29,0.0,21.0,13.9591836734694,0.0476190476190476,1.0,5.080078125,6.0,19.0,2.27555555555556,21.0,2.0,0.0,2.0,4.0,1.0,1.0,1.0113,0.0,7.0,62.13,0.0,11.0,106.0,66.215,249.155993461609
-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%29,1.0,20.0,15.39,0.15,2.0,5.78,7.0,19.0,2.88,20.0,5.0,1.0,2.0,6.0,0.0,3.0,-0.499399999999999,2.0,8.0,94.48,0.0,6.0,100.0,61.8141,246.160994529724
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,15.0,8.32,0.0,0.0,3.0,5.0,13.0,1.171875,15.0,2.0,0.0,2.0,4.0,0.0,0.0,2.2524,0.0,6.0,58.43,0.0,14.0,74.0,53.107,182.18699836731
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,5.0,6.0,0.4,0.0,3.2,3.0,6.0,3.0,5.0,4.0,0.0,0.0,3.0,0.0,2.0,0.9366,0.0,4.0,69.67,0.0,0.0,20.0,21.6245,102.992999076843
-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%2C1H3,1.0,22.0,17.3553719008264,0.227272727272727,1.0,7.51300728407908,9.0,21.0,3.85484830458061,22.0,3.0,0.0,0.0,3.0,2.0,5.0,3.7924,0.0,10.0,46.53,1.0,12.0,106.0,82.5358,311.078991889954
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,14.0,9.55102040816327,0.0714285714285714,1.0,4.48148148148148,6.0,13.0,2.26843100189036,14.0,1.0,0.0,0.0,1.0,0.0,1.0,3.0592,0.0,7.0,20.23,0.0,12.0,64.0,53.5428,160.130995750427
-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%29,1.0,14.0,12.0714285714286,0.142857142857143,1.0,5.18559556786704,7.0,14.0,3.27272727272727,14.0,3.0,0.0,0.0,3.0,0.0,2.0,2.5344,0.0,8.0,41.82,1.0,6.0,66.0,57.2688,178.125995635986
-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%29,1.0,15.0,13.0666666666667,0.2,1.0,4.88842975206612,7.0,15.0,3.2256,15.0,5.0,1.0,1.0,6.0,0.0,3.0,1.8156,0.0,8.0,89.85,1.0,5.0,74.0,62.9998,212.192997932434
-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%29,1.0,15.0,13.0666666666667,0.2,1.0,5.915,8.0,15.0,3.5,15.0,4.0,0.0,0.0,4.0,0.0,3.0,2.9479,0.0,9.0,67.12,1.0,6.0,70.0,64.3128,210.19299697876
-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%29,1.0,28.0,23.280612244898,0.214285714285714,1.0,9.66686496133254,11.0,27.0,5.9904,28.0,5.0,0.0,0.0,5.0,0.0,6.0,4.7809,0.0,12.0,62.13,1.0,12.0,138.0,108.7353,340.252991676331
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,3.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,4.0,9.0,1.70414201183432,9.0,3.0,0.0,0.0,3.0,0.0,0.0,0.5566,0.0,5.0,72.27,0.0,6.0,42.0,36.9316,116.078997612
-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%2C1-3H3,0.0,21.0,16.3718820861678,0.238095238095238,0.0,6.84,8.0,20.0,4.49632653061224,21.0,4.0,0.0,1.0,5.0,1.0,5.0,3.1243,3.0,9.0,57.01,0.0,11.0,102.0,75.601,277.625993728638
-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%2C5-6H2,0.0,20.0,15.39,0.15,0.0,5.78,8.0,19.0,3.19113573407202,20.0,2.0,0.0,1.0,2.0,5.0,3.0,3.5794,0.0,9.0,20.31,0.0,6.0,100.0,64.4482,302.037991523743
-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%29,2.0,15.0,13.0666666666667,0.2,1.0,5.36507936507936,8.0,15.0,3.8109640831758,15.0,6.0,0.0,0.0,6.0,0.0,3.0,1.5987,0.0,9.0,110.36,1.0,6.0,72.0,55.1572,220.16499710083
-InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,1.0,28.0,20.7270408163265,0.107142857142857,1.0,9.0,12.0,26.0,4.54320987654321,28.0,5.0,0.0,1.0,6.0,3.0,3.0,3.94878,0.0,13.0,91.8,0.0,18.0,136.0,98.2218,398.571990966797
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,2.0,9.0,7.11111111111111,0.111111111111111,2.0,3.2396694214876,4.0,9.0,2.0,9.0,4.0,0.0,1.0,4.0,0.0,1.0,0.36,0.0,5.0,69.86,1.0,6.0,40.0,31.4895,118.074997901917
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,1.0,13.0,14.0,0.384615384615385,1.0,6.47750865051903,7.0,14.0,5.48096885813149,13.0,6.0,0.0,0.0,6.0,0.0,5.0,1.894,0.0,8.0,87.16,1.0,0.0,60.0,52.4543,209.052996635437
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,5.0,6.0,0.2,1.0,2.22222222222222,2.0,6.0,3.0,5.0,1.0,0.0,0.0,2.0,0.0,1.0,-0.6876,0.0,3.0,40.13,0.0,0.0,22.0,20.5075,80.0419979095459
-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%2C1H3,1.0,31.0,21.2403746097815,0.161290322580645,1.0,9.42768595041322,15.0,28.0,4.85492674518816,31.0,6.0,0.0,1.0,6.0,0.0,5.0,4.6379,0.0,16.0,67.87,0.0,18.0,150.0,101.4819,356.251991271973
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,32.0,27.24609375,0.3125,0.0,11.9234404536862,14.0,31.0,7.77520661157025,32.0,7.0,0.0,0.0,5.0,4.0,10.0,5.6909,0.0,15.0,107.65,0.0,12.0,156.0,103.3025,446.655987739563
-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%2C1-4H3,0.0,18.0,19.0,0.611111111111111,0.0,9.8336483931947,8.0,19.0,7.3728,18.0,8.0,0.0,0.0,8.0,0.0,11.0,2.7724,0.0,9.0,138.26,0.0,0.0,82.0,77.791,311.21199798584
-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%2C1-2H3,0.0,39.0,28.9940828402367,0.230769230769231,0.0,11.6230968112611,15.0,36.0,6.11248197404262,39.0,10.0,0.0,1.0,10.0,4.0,9.0,3.4668,0.0,16.0,106.97,0.0,12.0,196.0,112.6074,510.702986717224
-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%29,1.0,28.0,23.280612244898,0.25,1.0,10.15625,12.0,27.0,5.9904,28.0,11.0,1.0,1.0,11.0,0.0,7.0,1.7951,0.0,13.0,152.55,1.0,12.0,136.0,94.5943,378.26099395752
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,14.0,12.0714285714286,0.285714285714286,0.0,5.77777777777778,6.0,14.0,3.27272727272727,14.0,2.0,0.0,0.0,2.0,1.0,4.0,2.6668,0.0,7.0,20.31,0.0,6.0,64.0,59.784,197.579995155334
-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%29,0.0,13.0,11.0769230769231,0.230769230769231,1.0,5.0242214532872,7.0,13.0,3.7037037037037,13.0,2.0,0.0,0.0,3.0,1.0,3.0,0.7771,0.0,8.0,49.36,0.0,6.0,60.0,47.3775,191.548995018005
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,1.0,12.0,10.0833333333333,0.25,1.0,4.296875,5.0,12.0,2.25,12.0,4.0,0.0,1.0,3.0,0.0,3.0,0.6152,0.0,6.0,83.87,1.0,5.0,56.0,42.8718,162.083996772766
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,14.0,9.55102040816327,0.142857142857143,1.0,5.0242214532872,7.0,13.0,3.0,14.0,1.0,0.0,0.0,0.0,0.0,2.0,3.4302,0.0,8.0,12.03,0.0,12.0,62.0,56.1667,158.138996124268
-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%2C1-2H3,1.0,23.0,18.3402646502836,0.217391304347826,1.0,7.26643598615917,10.0,22.0,4.52111838191553,23.0,4.0,0.0,1.0,4.0,3.0,5.0,3.2671,2.0,11.0,55.24,1.0,12.0,114.0,72.9938,297.170991897583
-InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.0,32.0,27.24609375,0.3125,0.0,11.9234404536862,15.0,31.0,7.77520661157025,32.0,7.0,0.0,0.0,5.0,4.0,10.0,5.6909,0.0,16.0,107.65,0.0,12.0,156.0,103.3025,446.655987739563
-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%29,1.0,20.0,18.05,0.35,1.0,9.10650887573964,7.0,20.0,5.05785123966942,20.0,4.0,0.0,0.0,4.0,1.0,7.0,3.3171,0.0,8.0,52.9,1.0,6.0,92.0,84.0088,275.629993438721
-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%2C1-6H3,1.0,23.0,18.3402646502836,0.217391304347826,1.0,7.71349862258953,11.0,22.0,5.8641975308642,23.0,1.0,1.0,1.0,1.0,0.0,5.0,4.424,1.0,12.0,13.67,0.0,6.0,112.0,93.2019,270.225993156433
-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%29,2.0,16.0,14.0625,0.1875,2.0,6.07438016528926,8.0,16.0,4.81663516068053,16.0,5.0,0.0,1.0,5.0,1.0,3.0,1.09278,0.0,9.0,89.75,0.0,6.0,76.0,60.8114,227.593996047974
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,13.0,14.0,0.692307692307692,0.0,8.32,8.0,14.0,7.04,13.0,5.0,0.0,0.0,5.0,0.0,9.0,4.4208,0.0,9.0,110.96,0.0,0.0,56.0,73.22,255.261001586914
-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%29,1.0,27.0,22.2908093278464,0.259259259259259,1.0,9.46745562130178,12.0,26.0,6.26086956521739,27.0,4.0,0.0,0.0,4.0,0.0,7.0,4.4515,0.0,13.0,49.41,0.0,12.0,132.0,105.1247,324.253992080688
-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%29,2.0,23.0,18.3402646502836,0.217391304347826,2.0,9.33333333333333,12.0,22.0,6.57439446366782,23.0,6.0,0.0,0.0,6.0,0.0,5.0,3.8114,0.0,13.0,83.64,2.0,12.0,106.0,84.7056,284.18599319458
-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%2C1H3,3.0,24.0,22.0416666666667,0.583333333333333,3.0,13.2366230677765,17.0,24.0,9.33333333333333,24.0,6.0,0.0,1.0,6.0,0.0,14.0,1.932,10.0,18.0,96.22,3.0,0.0,106.0,90.5634,312.19199180603
-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%2C1-5H3,0.0,19.0,17.0526315789474,0.368421052631579,0.0,7.69526627218935,8.0,19.0,4.79500520291363,19.0,7.0,0.0,1.0,7.0,0.0,7.0,3.1779,0.0,9.0,98.61,0.0,6.0,90.0,79.487,285.179997444153
-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%2C1-3H3,0.0,24.0,19.3263888888889,0.291666666666667,0.0,10.0957336108221,10.0,23.0,5.5,24.0,5.0,0.0,0.0,5.0,0.0,7.0,3.0975,0.0,11.0,57.12,0.0,12.0,110.0,87.515,294.200992584229
-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%2C1-4H3,0.0,18.0,16.0555555555556,0.388888888888889,0.0,7.55555555555556,8.0,18.0,4.89795918367347,18.0,7.0,0.0,1.0,7.0,0.0,7.0,2.9844,0.0,9.0,104.6,0.0,6.0,84.0,71.736,275.160997390747
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,2.0,12.0,13.0,0.583333333333333,2.0,8.59171597633136,9.0,13.0,9.91735537190083,12.0,3.0,1.0,0.0,3.0,0.0,7.0,-0.1384,1.0,10.0,46.26,1.0,0.0,50.0,55.6025,168.110996246338
-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%2C3-6H2,3.0,17.0,15.0588235294118,0.411764705882353,3.0,8.16326530612245,8.0,17.0,5.0176,17.0,6.0,0.0,0.0,4.0,0.0,7.0,0.8933,0.0,9.0,107.54,2.0,6.0,76.0,63.4203,228.11899471283
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,11.0,6.69421487603306,0.0,1.0,2.56,4.0,10.0,1.2409972299169,11.0,2.0,0.0,1.0,3.0,0.0,0.0,2.585,0.0,5.0,79.93,0.0,10.0,52.0,46.872,162.218000411987
-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%2C1-2H2,0.0,21.0,13.9591836734694,0.0,0.0,3.79985390796202,6.0,19.0,1.28,21.0,3.0,0.0,1.0,3.0,6.0,0.0,4.5555,0.0,7.0,54.74,0.0,0.0,116.0,77.4985,400.88099193573
-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%29,2.0,30.0,22.68,0.233333333333333,2.0,9.87128177393186,13.0,28.0,6.25,30.0,10.0,1.0,2.0,10.0,0.0,7.0,2.2538,0.0,14.0,148.45,1.0,12.0,146.0,98.06,388.275993347168
-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%2C1-4H3,0.0,25.0,20.3136,0.36,0.0,9.08734693877551,12.0,24.0,5.25,25.0,8.0,0.0,2.0,9.0,0.0,9.0,3.5413,0.0,13.0,126.08,0.0,10.0,120.0,92.0715,353.210995674133
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.0,11.0,12.0,0.363636363636364,1.0,5.61224489795918,7.0,12.0,6.25,11.0,5.0,0.0,0.0,5.0,0.0,4.0,1.6742,0.0,8.0,79.48,1.0,0.0,50.0,53.1588,176.15599822998
-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%2C1-4H3,1.0,18.0,13.4320987654321,0.111111111111111,1.0,4.59183673469388,7.0,17.0,2.56,18.0,6.0,0.0,2.0,7.0,0.0,2.0,1.0287,0.0,8.0,97.8,1.0,5.0,92.0,59.7012,240.202997207642
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,3.0,4.0,0.0,1.0,1.33333333333333,1.0,4.0,0.0,3.0,2.0,0.0,0.0,3.0,1.0,0.0,0.4892,0.0,2.0,57.2,0.0,0.0,12.0,10.9865,127.90099811554
-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%2C1-5H3,1.0,21.0,19.047619047619,0.285714285714286,1.0,7.51300728407908,8.0,21.0,5.0,21.0,5.0,0.0,0.0,1.0,0.0,6.0,5.0573,1.0,9.0,103.67,0.0,6.0,104.0,86.1617,274.170993804932
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,16.0,14.0625,0.375,0.0,6.07438016528926,8.0,16.0,3.76923076923077,16.0,7.0,0.0,1.0,9.0,0.0,6.0,2.172,0.0,9.0,158.02,0.0,5.0,76.0,69.046,291.251001358032
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,1.0,11.0,9.09090909090909,0.181818181818182,0.0,4.13265306122449,5.0,11.0,2.21453287197232,11.0,3.0,0.0,0.0,3.0,0.0,2.0,1.286,0.0,6.0,44.48,0.0,6.0,50.0,43.9584,142.09299659729
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.0,5.0,6.0,0.4,3.0,3.2,3.0,6.0,3.0,5.0,3.0,0.0,0.0,3.0,0.0,2.0,-1.6681,0.0,4.0,60.69,3.0,0.0,20.0,20.1784,84.0299978256226
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,14.0,9.55102040816327,0.0714285714285714,0.0,4.48148148148148,6.0,13.0,2.47933884297521,14.0,0.0,0.0,0.0,0.0,1.0,1.0,4.007,0.0,7.0,0.0,0.0,12.0,64.0,56.888,179.584995269775
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,4.0,9.0,1.70414201183432,9.0,3.0,1.0,1.0,3.0,0.0,0.0,0.8867,0.0,5.0,65.07,0.0,0.0,42.0,41.9721,152.203001022339
-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%2C1-2H3,0.0,35.0,27.585306122449,0.285714285714286,0.0,13.921231326392,17.0,33.0,8.56123662306778,35.0,5.0,0.0,0.0,5.0,2.0,10.0,6.62798000000001,2.0,18.0,68.55,0.0,18.0,164.0,118.057,428.28498840332
-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%29,1.0,25.0,17.8112,0.2,1.0,8.90909090909091,11.0,23.0,5.23497917906008,25.0,3.0,1.0,0.0,3.0,1.0,5.0,5.3303,2.0,12.0,35.83,1.0,12.0,116.0,95.4168,307.67499256134
-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%2C1-3H3,0.0,31.0,23.6586888657648,0.225806451612903,0.0,9.24038026256225,14.0,29.0,5.08680462241333,31.0,2.0,0.0,0.0,2.0,4.0,7.0,6.66240000000001,3.0,15.0,26.3,0.0,12.0,156.0,107.163,400.697988510132
-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%29,0.0,16.0,11.484375,0.0625,1.0,4.47258979206049,6.0,15.0,2.24,16.0,2.0,0.0,1.0,3.0,2.0,1.0,1.9051,0.0,7.0,53.02,0.0,11.0,78.0,56.78,237.020994186401
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,16.0,14.0625,0.25,0.0,5.55765595463138,7.0,16.0,3.49519890260631,16.0,4.0,0.0,0.0,4.0,3.0,4.0,5.1935,0.0,8.0,69.59,0.0,6.0,78.0,70.629,313.48499584198
-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%2C1-3H3,0.0,19.0,17.0526315789474,0.263157894736842,0.0,6.18549346016647,7.0,19.0,4.79500520291363,19.0,5.0,0.0,0.0,5.0,3.0,5.0,4.3952,0.0,8.0,74.3,0.0,6.0,96.0,79.445,334.159996032715
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,13.0,8.59171597633136,0.0769230769230769,0.0,4.296875,6.0,12.0,2.25,13.0,0.0,0.0,0.0,0.0,0.0,1.0,3.3536,0.0,7.0,0.0,0.0,12.0,58.0,51.878,144.131996154785
-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,0.0,20.0,15.39,0.1,0.0,5.78,9.0,19.0,3.19113573407202,20.0,2.0,0.0,0.0,2.0,4.0,2.0,6.2138,0.0,10.0,42.52,0.0,12.0,100.0,78.42,350.008993148804
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3.0,6.0,4.16666666666667,0.0,3.0,1.63265306122449,2.0,6.0,0.979591836734694,6.0,2.0,0.0,1.0,2.0,0.0,0.0,-0.7827,0.0,3.0,68.32,0.0,5.0,26.0,18.7931,80.0499992370605
-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%2C1-4H3,0.0,25.0,20.3136,0.28,0.0,9.62975778546713,9.0,24.0,5.25,25.0,4.0,0.0,0.0,4.0,0.0,7.0,3.4406,0.0,10.0,46.61,0.0,12.0,118.0,95.026,302.223992347717
-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%2C1-5H3,0.0,22.0,17.3553719008264,0.136363636363636,0.0,7.05078125,9.0,21.0,4.48753462603878,22.0,5.0,1.0,1.0,5.0,0.0,3.0,4.1851,0.0,10.0,61.21,0.0,6.0,108.0,85.5184,282.26299571991
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,17.0,18.0,0.470588235294118,0.0,8.22684310018904,8.0,18.0,5.26748971193416,17.0,6.0,0.0,0.0,6.0,1.0,8.0,2.7426,0.0,9.0,74.88,0.0,0.0,80.0,69.1905,280.538994789124
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,11.0769230769231,0.153846153846154,0.0,4.48148148148148,5.0,13.0,2.72108843537415,13.0,4.0,0.0,0.0,0.0,0.0,2.0,2.8578,0.0,6.0,91.64,0.0,6.0,62.0,48.823,176.086996078491
-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%2C2H3,0.0,19.0,14.409972299169,0.105263157894737,0.0,5.17479191438763,7.0,18.0,2.65927977839335,19.0,4.0,0.0,1.0,4.0,2.0,2.0,3.4863,0.0,8.0,46.61,0.0,6.0,96.0,65.8312,277.041993141174
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,14.0,12.0714285714286,0.285714285714286,0.0,5.77777777777778,6.0,14.0,2.99432892249527,14.0,4.0,0.0,0.0,4.0,0.0,4.0,1.2598,0.0,7.0,52.6,0.0,6.0,64.0,49.121,184.105995178223
-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%2C1-4H3,0.0,26.0,18.7810650887574,0.192307692307692,0.0,6.9575,11.0,24.0,3.24107142857143,26.0,5.0,0.0,1.0,5.0,0.0,5.0,2.9028,5.0,12.0,63.68,0.0,0.0,132.0,86.2782,306.211992263794
-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%2C1-2H3,0.0,20.0,18.05,0.5,0.0,10.6875,12.0,20.0,6.54934601664685,20.0,4.0,0.0,0.0,4.0,0.0,10.0,3.6004,4.0,13.0,52.6,0.0,6.0,88.0,76.823,256.171993255615
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,9.0,7.11111111111111,0.111111111111111,0.0,3.2396694214876,4.0,9.0,2.0,9.0,0.0,0.0,0.0,0.0,0.0,1.0,2.81,0.0,5.0,0.0,0.0,6.0,40.0,40.531,108.098997116089
-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%2C1-2H3,0.0,24.0,19.3263888888889,0.333333333333333,0.0,8.39273356401384,9.0,23.0,4.15879017013232,24.0,7.0,0.0,1.0,7.0,1.0,8.0,4.4667,0.0,10.0,123.04,0.0,6.0,116.0,94.5842,376.71799659729
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,12.0,10.0833333333333,0.0,1.0,3.39506172839506,4.0,12.0,1.5625,12.0,1.0,0.0,0.0,1.0,5.0,0.0,4.6592,0.0,5.0,20.23,0.0,6.0,60.0,53.1568,265.329993247986
-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%2C1H3,0.0,26.0,21.301775147929,0.423076923076923,0.0,12.3984375,15.0,25.0,8.04432132963989,26.0,5.0,0.0,1.0,5.0,1.0,11.0,6.3895,6.0,16.0,77.38,0.0,12.0,116.0,104.336,355.740993499756
-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%2C1-3H3,0.0,21.0,16.3718820861678,0.285714285714286,0.0,7.85204081632653,9.0,20.0,4.02337472607743,21.0,3.0,0.0,0.0,3.0,0.0,6.0,3.4755,0.0,10.0,29.54,0.0,11.0,98.0,81.966,250.191993713379
-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%2C1-2H3,0.0,29.0,21.7027348394768,0.206896551724138,0.0,10.6837606837607,11.0,27.0,5.75778546712803,29.0,5.0,0.0,1.0,5.0,1.0,6.0,3.5856,0.0,12.0,48.0,0.0,12.0,136.0,103.2562,365.686990737915
-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%2C1-4H3,0.0,19.0,17.0526315789474,0.368421052631579,0.0,8.3232,7.0,19.0,4.23140495867769,19.0,3.0,0.0,0.0,3.0,1.0,7.0,3.1641,0.0,8.0,29.54,0.0,6.0,88.0,80.101,261.622993469238
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,12.0,13.0,0.416666666666667,0.0,4.48148148148148,5.0,13.0,4.1522491349481,12.0,4.0,0.0,0.0,4.0,4.0,5.0,3.6512,0.0,6.0,54.57,0.0,0.0,60.0,58.7885,373.727994918823
-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%2C1-2H3,0.0,31.0,23.6586888657648,0.225806451612903,0.0,10.08,14.0,29.0,5.43751795461074,31.0,4.0,0.0,0.0,4.0,3.0,7.0,6.31708,3.0,15.0,59.32,0.0,12.0,152.0,107.912,416.149989128113
-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%29,1.0,22.0,17.3553719008264,0.136363636363636,1.0,7.05078125,9.0,21.0,4.05,22.0,6.0,1.0,1.0,6.0,2.0,3.0,3.0873,0.0,10.0,73.21,1.0,6.0,108.0,75.8302,317.066992759705
-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%2C1-5H3,0.0,19.0,17.0526315789474,0.368421052631579,0.0,7.69526627218935,8.0,19.0,5.47919143876338,19.0,6.0,0.0,1.0,6.0,0.0,7.0,4.2353,0.0,9.0,95.37,0.0,6.0,90.0,79.249,283.183997154236
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,14.0,12.0714285714286,0.357142857142857,0.0,5.77777777777778,7.0,14.0,3.96,14.0,3.0,0.0,0.0,3.0,0.0,5.0,4.7952,0.0,8.0,76.43,0.0,6.0,64.0,68.977,231.217000007629
-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%29,1.0,17.0,12.4567474048443,0.117647058823529,1.0,6.07438016528926,8.0,16.0,3.49519890260631,17.0,4.0,0.0,1.0,4.0,0.0,2.0,3.2695,0.0,9.0,67.12,1.0,6.0,78.0,67.2758,222.203996658325
-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%29,1.0,29.0,19.3222354340071,0.137931034482759,2.0,7.78799351000541,12.0,26.0,3.56033324375168,29.0,3.0,1.0,2.0,5.0,1.0,4.0,1.198,0.0,13.0,69.81,0.0,11.0,144.0,91.3241,337.224991798401
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,16.0,9.2421875,0.0,0.0,3.86776859504132,6.0,14.0,1.64828303850156,16.0,2.0,0.0,3.0,2.0,0.0,0.0,1.8584,0.0,7.0,6.48,0.0,0.0,76.0,52.5584,172.14599609375
-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%2C1-2H3,1.0,23.0,18.3402646502836,0.217391304347826,1.0,7.71349862258953,9.0,22.0,4.30839002267574,23.0,3.0,0.0,0.0,3.0,2.0,5.0,4.3991,0.0,10.0,46.53,1.0,12.0,112.0,92.5108,411.991991996765
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,13.0,14.0,0.461538461538462,0.0,6.47750865051903,7.0,14.0,5.48096885813149,13.0,6.0,0.0,0.0,6.0,0.0,6.0,1.4807,0.0,8.0,80.87,0.0,0.0,60.0,48.4825,211.044996261597
-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%29,3.0,19.0,20.0,0.789473684210526,2.0,15.39,16.0,20.0,19.0588235294118,19.0,5.0,2.0,0.0,5.0,0.0,15.0,2.9336,8.0,17.0,88.2,0.0,0.0,78.0,82.7198,254.183994293213
-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%2C2-6H3,0.0,23.0,18.3402646502836,0.217391304347826,0.0,6.85714285714286,11.0,22.0,3.44047080126754,23.0,3.0,0.0,0.0,3.0,0.0,5.0,3.4492,3.0,12.0,43.37,0.0,0.0,116.0,85.846,276.205992698669
-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%2C1-2H3,0.0,28.0,23.280612244898,0.357142857142857,0.0,11.2534626038781,17.0,27.0,8.09951325040563,28.0,5.0,0.0,1.0,5.0,3.0,10.0,5.0033,2.0,18.0,57.65,0.0,12.0,132.0,91.712,363.205989837646
-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%29,2.0,28.0,23.280612244898,0.285714285714286,2.0,10.6837606837607,13.0,27.0,6.77953825260299,28.0,10.0,1.0,1.0,10.0,1.0,8.0,2.9201,0.0,14.0,148.45,1.0,12.0,134.0,96.082,399.706993103027
-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%29,2.0,27.0,22.2908093278464,0.222222222222222,2.0,9.97229916897507,12.0,26.0,6.26086956521739,27.0,10.0,1.0,1.0,10.0,0.0,6.0,1.1927,0.0,13.0,164.57,1.0,12.0,130.0,88.31,366.249994277954
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,2.0,15.0,10.5155555555556,0.2,1.0,5.18559556786704,7.0,14.0,2.5344,15.0,1.0,0.0,0.0,1.0,0.0,3.0,1.4936,0.0,8.0,39.67,0.0,11.0,68.0,62.3268,172.14599609375
-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%2C1H3,0.0,26.0,18.7810650887574,0.115384615384615,0.0,7.70914127423823,10.0,24.0,4.41145833333333,26.0,1.0,0.0,1.0,2.0,3.0,3.0,4.7381,0.0,11.0,22.0,0.0,18.0,128.0,87.557,315.20899105072
-InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.0,25.0,20.3136,0.24,0.0,8.5895061728395,11.0,24.0,5.49702541914548,25.0,4.0,0.0,0.0,2.0,4.0,6.0,5.9812,0.0,12.0,64.28,0.0,12.0,122.0,82.961,350.614990234375
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.0,14.0,12.0714285714286,0.214285714285714,1.0,5.18559556786704,7.0,14.0,3.59183673469388,14.0,3.0,0.0,1.0,4.0,3.0,3.0,1.1705,0.0,8.0,62.25,0.0,6.0,66.0,50.4555,252.439993858337
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.0,12.0,10.0833333333333,0.166666666666667,4.0,3.80622837370242,5.0,12.0,1.8595041322314,12.0,6.0,0.0,1.0,6.0,0.0,2.0,-1.4074,0.0,6.0,107.22,4.0,0.0,58.0,35.2562,168.059995651245
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,1.0,10.0,8.1,0.1,1.0,3.40828402366864,4.0,10.0,1.99111111111111,10.0,2.0,0.0,0.0,3.0,0.0,1.0,-0.3677,0.0,5.0,66.15,0.0,6.0,46.0,35.8714,130.081996917725
-InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,25.0,20.3136,0.32,0.0,8.13148283418554,8.0,24.0,4.80340264650284,25.0,5.0,0.0,0.0,1.0,3.0,8.0,5.1946,3.0,9.0,94.88,0.0,6.0,124.0,84.316,331.164991378784
-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%29,1.0,15.0,13.0666666666667,0.2,1.0,5.36507936507936,7.0,15.0,3.2256,15.0,4.0,0.0,1.0,5.0,3.0,3.0,0.2384,0.0,8.0,88.27,0.0,6.0,72.0,49.8159,249.991993904114
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,8.0,6.125,0.0,0.0,2.52,4.0,8.0,1.8,8.0,1.0,0.0,0.0,1.0,1.0,0.0,1.9222,0.0,5.0,26.02,0.0,6.0,36.0,35.8644,121.525997161865
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,5.0,6.0,0.0,0.0,2.22222222222222,2.0,6.0,3.0,5.0,0.0,0.0,0.0,0.0,4.0,0.0,3.853,0.0,3.0,0.0,0.0,0.0,22.0,63.106,531.637996673584
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,16.0,11.484375,0.25,0.0,4.47258979206049,8.0,15.0,1.96875,16.0,3.0,0.0,1.0,3.0,0.0,4.0,1.8637,0.0,9.0,38.83,0.0,6.0,78.0,55.3,192.128994941711
-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%2C1-3H3,7.0,35.0,25.1036734693878,0.0285714285714286,6.0,8.29369797859691,10.0,32.0,3.37035123966942,35.0,9.0,1.0,0.0,9.0,0.0,1.0,-1.7881,1.0,11.0,182.82,4.0,6.0,186.0,111.3691,420.247989654541
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,1.0,5.0,6.0,0.4,1.0,3.2,3.0,6.0,5.33333333333333,5.0,4.0,0.0,0.0,3.0,0.0,2.0,0.6726,0.0,4.0,80.67,0.0,0.0,20.0,21.4513,102.992999076843
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,11.0,12.0,0.636363636363636,0.0,7.63888888888889,6.0,12.0,5.32544378698225,11.0,3.0,0.0,0.0,3.0,0.0,7.0,2.9815,2.0,7.0,45.61,0.0,0.0,46.0,55.683,170.171998023987
-InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,23.0,21.0434782608696,0.260869565217391,0.0,7.92,7.0,23.0,4.98866213151927,23.0,5.0,0.0,0.0,1.0,3.0,6.0,5.1914,0.0,8.0,94.88,0.0,6.0,116.0,81.839,319.153991699219
-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,0.0,20.0,15.39,0.15,0.0,6.18549346016647,9.0,19.0,3.98615916955017,20.0,0.0,0.0,0.0,0.0,5.0,3.0,6.4955,0.0,10.0,0.0,0.0,12.0,98.0,85.037,345.418991088867
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,1.0,17.0,12.4567474048443,0.0588235294117647,1.0,4.3491124260355,6.0,16.0,2.20415224913495,17.0,5.0,0.0,1.0,5.0,0.0,1.0,2.3642,0.0,7.0,74.86,0.0,6.0,86.0,54.7336,228.187996864319
-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%2C1-4H3,0.0,28.0,20.7270408163265,0.25,0.0,9.0,14.0,26.0,5.09342560553633,28.0,3.0,0.0,0.0,3.0,0.0,7.0,5.76050000000001,3.0,15.0,35.53,0.0,12.0,136.0,102.946,324.249991416931
-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%29,2.0,15.0,10.5155555555556,0.133333333333333,2.0,4.68,7.0,14.0,2.5344,15.0,4.0,0.0,1.0,4.0,0.0,2.0,1.7548,0.0,8.0,70.5,1.0,10.0,70.0,52.8265,182.11799621582
-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%29,2.0,24.0,19.3263888888889,0.166666666666667,2.0,8.39273356401384,11.0,23.0,5.5,24.0,8.0,1.0,1.0,8.0,1.0,4.0,2.0595,0.0,12.0,138.27,1.0,12.0,116.0,81.9805,345.682994842529
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,1.0,13.0,11.0769230769231,0.307692307692308,1.0,5.671875,8.0,13.0,3.7037037037037,13.0,3.0,0.0,0.0,3.0,0.0,4.0,1.959,1.0,9.0,46.53,0.0,6.0,58.0,48.6803,168.106995582581
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,4.0,5.0,0.0,0.0,1.0,1.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,4.0,0.0,2.2836,0.0,2.0,0.0,0.0,0.0,20.0,21.398,137.36799621582
-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%29,1.0,16.0,14.0625,0.1875,1.0,5.55765595463138,7.0,16.0,4.42361111111111,16.0,3.0,1.0,0.0,3.0,3.0,3.0,2.8125,0.0,8.0,35.83,1.0,6.0,78.0,54.8548,221.116993904114
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,12.0,13.0,0.666666666666667,0.0,7.40816326530612,7.0,13.0,6.12244897959184,12.0,4.0,0.0,0.0,4.0,0.0,8.0,4.4174,2.0,8.0,86.71,0.0,0.0,52.0,64.7305,223.194000244141
-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,1.0,20.0,13.005,0.05,1.0,4.83555555555556,7.0,18.0,2.4,20.0,3.0,0.0,2.0,3.0,2.0,1.0,2.87488,0.0,8.0,58.04,0.0,11.0,100.0,57.1467,242.139993667603
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.0,9.0,10.0,0.333333333333333,1.0,4.0,4.0,10.0,3.70247933884298,9.0,5.0,0.0,0.0,5.0,0.0,3.0,2.0803,0.0,5.0,94.0,1.0,0.0,42.0,43.8683,173.08899974823
-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%29,0.0,25.0,20.3136,0.2,1.0,8.13148283418554,11.0,24.0,5.25,25.0,4.0,0.0,0.0,3.0,4.0,5.0,3.946,0.0,12.0,95.18,0.0,12.0,124.0,76.809,354.602990150452
-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%29,1.0,16.0,11.484375,0.125,1.0,5.36507936507936,7.0,15.0,2.76543209876543,16.0,3.0,0.0,0.0,3.0,0.0,2.0,2.7624,0.0,8.0,41.82,1.0,11.0,74.0,60.5638,190.136995315552
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,7.0,5.14285714285714,0.0,0.0,2.34375,3.0,7.0,1.5,7.0,0.0,0.0,0.0,0.0,1.0,0.0,2.34,0.0,4.0,0.0,0.0,6.0,30.0,31.452,107.518997192383
-InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,1.0,30.0,20.28,0.133333333333333,2.0,7.35626980534178,13.0,27.0,3.33615504566719,30.0,2.0,0.0,0.0,3.0,0.0,4.0,4.1724,19.0,14.0,60.36,1.0,0.0,154.0,105.3153,336.260991096497
-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%2C1-2H3,0.0,29.0,21.7027348394768,0.275862068965517,0.0,10.6837606837607,14.0,27.0,5.75778546712803,29.0,6.0,0.0,1.0,7.0,1.0,8.0,4.2389,0.0,15.0,65.82,0.0,17.0,136.0,101.241,369.678991317749
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.0,11.0,12.0,0.363636363636364,1.0,3.80622837370242,4.0,12.0,2.77777777777778,11.0,4.0,0.0,0.0,4.0,3.0,4.0,2.1609,0.0,5.0,65.57,1.0,0.0,56.0,47.9213,249.372995376587
-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%29,2.0,22.0,17.3553719008264,0.272727272727273,2.0,8.58501783590963,10.0,21.0,4.48753462603878,22.0,6.0,0.0,1.0,7.0,0.0,6.0,2.7904,2.0,11.0,92.23,2.0,10.0,102.0,81.7026,272.178994178772
-InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,23.0,21.0434782608696,0.347826086956522,0.0,8.90909090909091,8.0,23.0,5.5,23.0,5.0,0.0,0.0,1.0,4.0,8.0,5.0234,1.0,9.0,94.88,0.0,6.0,112.0,82.312,342.595991134644
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,10.0,8.1,0.0,0.0,2.93877551020408,4.0,10.0,1.75,10.0,1.0,0.0,0.0,1.0,0.0,0.0,2.194,0.0,5.0,26.02,0.0,6.0,48.0,45.0654,122.105997085571
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,4.0,5.0,0.0,0.0,1.0,1.0,5.0,0.0,4.0,0.0,0.0,0.0,0.0,4.0,0.0,2.0143,0.0,2.0,0.0,0.0,0.0,20.0,16.653,120.912996292114
-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,1.0,24.0,16.84375,0.125,1.0,7.26643598615917,8.0,22.0,3.44047080126754,24.0,3.0,0.0,1.0,3.0,2.0,3.0,4.0676,0.0,9.0,46.01,1.0,18.0,116.0,87.0368,319.1059923172
-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%2C1-2H3,0.0,17.0,12.4567474048443,0.117647058823529,0.0,4.704,7.0,16.0,2.65140478668054,17.0,3.0,0.0,1.0,3.0,1.0,2.0,2.5779,2.0,8.0,29.54,0.0,6.0,84.0,59.5152,225.589994430542
-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%29,1.0,30.0,18.0555555555556,0.1,2.0,6.51878678134903,11.0,26.0,2.78260869565217,30.0,3.0,1.0,3.0,5.0,1.0,3.0,0.948800000000001,0.0,12.0,69.81,0.0,11.0,154.0,89.1661,337.224991798401
-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%2C1-2H3,0.0,21.0,13.9591836734694,0.0952380952380952,0.0,6.18549346016647,9.0,19.0,2.88,21.0,2.0,0.0,1.0,2.0,0.0,2.0,3.4368,0.0,10.0,6.48,0.0,12.0,100.0,74.6884,232.200994491577
-InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,3.0,15.0,13.0666666666667,0.266666666666667,3.0,5.915,8.0,15.0,3.5,15.0,5.0,0.0,0.0,5.0,0.0,4.0,1.3702,1.0,9.0,86.99,0.0,6.0,70.0,52.0099,200.104994773865
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,16.0,14.0625,0.3125,0.0,6.07438016528926,8.0,16.0,4.0768,16.0,6.0,0.0,0.0,4.0,0.0,5.0,3.6647,0.0,9.0,115.41,0.0,6.0,76.0,64.421,253.130997657776
-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%2C1-2H3,0.0,26.0,21.301775147929,0.269230769230769,0.0,9.27392257121987,14.0,25.0,6.2823147647377,26.0,5.0,0.0,1.0,5.0,4.0,7.0,4.4864,0.0,15.0,57.65,0.0,12.0,126.0,82.871,362.62598991394
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,18.0,16.0555555555556,0.222222222222222,0.0,6.43786982248521,8.0,18.0,2.96296296296296,18.0,4.0,0.0,0.0,4.0,4.0,4.0,3.8734,0.0,9.0,52.6,0.0,6.0,88.0,69.161,325.917991638184
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,3.0,11.0,9.09090909090909,0.181818181818182,2.0,4.13265306122449,6.0,11.0,2.5,11.0,2.0,0.0,0.0,2.0,0.0,2.0,-0.3325,0.0,7.0,68.1,1.0,6.0,50.0,42.9557,142.09299659729
-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%2C10-11H2,0.0,19.0,12.0554016620499,0.210526315789474,0.0,5.76,8.0,17.0,2.87970615243343,19.0,2.0,0.0,1.0,2.0,0.0,4.0,3.1312,0.0,9.0,21.76,0.0,12.0,88.0,67.113,212.162994384766
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.0,11.0,9.09090909090909,0.0909090909090909,0.0,3.6,5.0,11.0,2.21453287197232,11.0,3.0,0.0,0.0,1.0,0.0,1.0,2.0086,0.0,6.0,71.84,0.0,6.0,52.0,44.4134,144.088996887207
-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%2C1-2H3,0.0,22.0,17.3553719008264,0.318181818181818,0.0,7.51300728407908,10.0,21.0,4.2603550295858,22.0,5.0,0.0,1.0,7.0,1.0,7.0,4.8867,0.0,11.0,120.8,0.0,10.0,106.0,90.838,352.695997238159
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,1.0,11.0,9.09090909090909,0.181818181818182,1.0,4.13265306122449,6.0,11.0,2.5,11.0,3.0,0.0,0.0,3.0,0.0,2.0,1.1788,0.0,7.0,46.53,0.0,6.0,50.0,39.4463,144.08499622345
-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%29,1.0,22.0,20.0454545454545,0.409090909090909,1.0,9.33333333333333,9.0,22.0,6.97887970615243,22.0,6.0,0.0,0.0,6.0,0.0,9.0,4.5402,0.0,10.0,98.69,0.0,6.0,104.0,92.0302,321.208995819092
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,17.0,15.0588235294118,0.235294117647059,0.0,6.25,7.0,17.0,4.0,17.0,6.0,0.0,1.0,6.0,0.0,4.0,1.2198,0.0,8.0,58.56,0.0,6.0,82.0,65.544,220.146995544434
-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%2C1H3,3.0,30.0,28.0333333333333,0.666666666666667,3.0,18.56,23.0,30.0,13.9171597633136,30.0,6.0,0.0,1.0,6.0,0.0,20.0,4.27260000000001,16.0,24.0,96.22,3.0,0.0,130.0,118.2654,384.257989883423
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,10.0,8.1,0.1,0.0,2.93877551020408,4.0,10.0,1.55017301038062,10.0,3.0,0.0,1.0,2.0,0.0,1.0,1.1599,0.0,5.0,63.64,0.0,5.0,48.0,36.767,134.073997497559
-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%29,1.0,14.0,12.0714285714286,0.142857142857143,1.0,4.68,6.0,14.0,2.34319526627219,14.0,3.0,0.0,1.0,4.0,1.0,2.0,1.9908,1.0,7.0,55.12,0.0,6.0,68.0,57.6008,248.014995574951
-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%2C1-2H3,0.0,32.0,24.638671875,0.25,0.0,9.86805555555556,14.0,30.0,5.50676378772112,32.0,4.0,0.0,0.0,4.0,4.0,8.0,7.46098,3.0,15.0,59.32,0.0,12.0,160.0,130.392,645.861989021301
-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%29,1.0,18.0,13.4320987654321,0.222222222222222,1.0,6.25,9.0,17.0,4.0,18.0,6.0,2.0,2.0,4.0,1.0,4.0,0.5846,0.0,10.0,86.34,0.0,6.0,84.0,59.2281,245.584995269775
-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,0.0,25.0,13.44,0.0,0.0,2.22222222222222,5.0,21.0,0.473372781065089,25.0,0.0,0.0,0.0,0.0,11.0,0.0,5.8616,0.0,6.0,0.0,0.0,0.0,164.0,92.452,510.092987060547
-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%2C1-2H3,0.0,21.0,16.3718820861678,0.333333333333333,0.0,7.85204081632653,10.0,20.0,4.76470588235294,21.0,6.0,0.0,1.0,7.0,0.0,7.0,3.5942,0.0,11.0,100.3,0.0,11.0,98.0,79.75,297.190997123718
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,14.0,12.0714285714286,0.0,0.0,4.68,5.0,14.0,2.02040816326531,14.0,2.0,0.0,0.0,2.0,4.0,0.0,4.04356,0.0,6.0,47.58,0.0,6.0,68.0,55.912,265.913993835449
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,1.0,13.0,14.0,0.384615384615385,1.0,6.47750865051903,7.0,14.0,6.1875,13.0,5.0,0.0,0.0,5.0,0.0,5.0,2.3119,3.0,8.0,79.48,1.0,0.0,60.0,62.3448,200.177997589111
-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%2C1H3,0.0,24.0,16.84375,0.166666666666667,0.0,7.26643598615917,9.0,22.0,3.92561983471074,24.0,3.0,0.0,1.0,3.0,2.0,4.0,2.2549,0.0,10.0,30.71,0.0,17.0,116.0,77.7782,300.278993606567
-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%2C1H2,0.0,20.0,13.005,0.0,0.0,3.17896274653031,5.0,18.0,0.998959417273673,20.0,0.0,0.0,0.0,0.0,8.0,0.0,5.6828,0.0,6.0,0.0,0.0,0.0,114.0,81.216,403.733989715576
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,17.0,12.4567474048443,0.117647058823529,0.0,4.3491124260355,6.0,16.0,2.48828125,17.0,4.0,0.0,1.0,4.0,3.0,2.0,3.1964,0.0,7.0,62.68,0.0,6.0,86.0,62.6032,292.5299949646
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,7.0,5.14285714285714,0.0,0.0,2.34375,3.0,7.0,1.5,7.0,1.0,0.0,0.0,1.0,0.0,0.0,1.5196,3.0,4.0,17.07,0.0,0.0,30.0,28.092,88.0649976730347
-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,1.0,24.0,16.84375,0.125,1.0,7.26643598615917,8.0,22.0,3.44047080126754,24.0,3.0,0.0,1.0,3.0,2.0,3.0,3.5533,0.0,9.0,46.01,1.0,18.0,116.0,81.9848,302.650992393494
-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%2C1H3,0.0,24.0,19.3263888888889,0.333333333333333,0.0,9.474609375,11.0,23.0,5.5,24.0,4.0,0.0,1.0,5.0,3.0,8.0,4.6024,1.0,12.0,47.36,0.0,11.0,112.0,91.852,360.542991638184
-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%2C1-2H3,0.0,32.0,24.638671875,0.25,0.0,12.8888888888889,13.0,30.0,6.99768595041322,32.0,8.0,0.0,1.0,8.0,0.0,8.0,4.09318,0.0,14.0,103.56,0.0,18.0,148.0,106.781,386.257990837097
-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%2C1-3H3,1.0,22.0,17.3553719008264,0.181818181818182,1.0,7.05078125,8.0,21.0,4.48753462603878,22.0,3.0,0.0,1.0,4.0,2.0,4.0,3.99,3.0,9.0,50.94,1.0,11.0,108.0,86.1128,309.090992927551
-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%29,1.0,13.0,11.0769230769231,0.0769230769230769,1.0,4.02216066481994,5.0,13.0,2.08333333333333,13.0,3.0,0.0,1.0,4.0,3.0,1.0,0.9875,0.0,6.0,79.04,0.0,6.0,64.0,48.6964,238.436994552612
-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%2C3-4H2,0.0,17.0,12.4567474048443,0.117647058823529,0.0,4.3491124260355,6.0,16.0,2.48828125,17.0,4.0,0.0,1.0,4.0,3.0,2.0,2.8514,0.0,7.0,62.68,0.0,0.0,86.0,62.8682,292.5299949646
-InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,24.0,19.3263888888889,0.166666666666667,2.0,7.48611111111111,9.0,23.0,4.15879017013232,24.0,2.0,0.0,0.0,2.0,0.0,4.0,5.6705,0.0,10.0,40.46,0.0,12.0,120.0,96.5196,284.228992462158
-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%29,2.0,39.0,28.9940828402367,0.179487179487179,2.0,13.3752066115702,15.0,36.0,7.15856633514731,39.0,10.0,0.0,0.0,6.0,0.0,7.0,7.4685,0.0,16.0,178.41,1.0,23.0,188.0,135.6946,470.291989326477
-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%2C1H3,1.0,21.0,16.3718820861678,0.285714285714286,1.0,7.31985731272295,8.0,20.0,4.25,21.0,3.0,0.0,1.0,4.0,2.0,6.0,3.6629,3.0,9.0,50.94,1.0,11.0,100.0,79.9058,297.079993247986
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,12.0,10.0833333333333,0.0833333333333333,1.0,3.39506172839506,5.0,12.0,2.49307479224377,12.0,1.0,0.0,0.0,1.0,1.0,1.0,3.3431,0.0,6.0,20.23,0.0,6.0,60.0,51.8168,171.561995506287
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,16.0,14.0625,0.375,0.0,7.35,8.0,16.0,4.0768,16.0,4.0,0.0,0.0,4.0,0.0,6.0,2.04,0.0,9.0,52.6,0.0,6.0,72.0,58.355,208.127994537354
-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%29,0.0,14.0,12.0714285714286,0.214285714285714,1.0,5.18559556786704,7.0,14.0,3.59183673469388,14.0,2.0,0.0,0.0,3.0,3.0,3.0,1.7755,0.0,8.0,49.36,0.0,6.0,66.0,52.6605,250.44399356842
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,6.0,7.0,0.333333333333333,0.0,2.34375,3.0,7.0,6.0,6.0,0.0,1.0,0.0,0.0,1.0,2.0,0.9314,0.0,4.0,0.0,0.0,0.0,28.0,33.6194,109.5149974823
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.0,13.0,11.0769230769231,0.230769230769231,1.0,5.0242214532872,6.0,13.0,3.7037037037037,13.0,2.0,0.0,0.0,3.0,1.0,3.0,0.857199999999999,0.0,7.0,49.36,0.0,6.0,60.0,47.2355,191.548995018005
-InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.0,17.0,12.4567474048443,0.117647058823529,1.0,4.704,7.0,16.0,2.83111111111111,17.0,4.0,0.0,1.0,4.0,0.0,2.0,2.3227,0.0,8.0,51.05,1.0,6.0,84.0,61.4688,206.135994911194
-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%2C1-2H3,0.0,19.0,14.409972299169,0.210526315789474,0.0,6.9632,7.0,18.0,3.75,19.0,2.0,0.0,0.0,2.0,0.0,4.0,2.9067,0.0,8.0,20.31,0.0,12.0,88.0,73.421,222.181994438171
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,1.0,10.0,8.1,0.2,0.0,4.0,5.0,10.0,3.11111111111111,10.0,0.0,0.0,0.0,0.0,0.0,2.0,0.8595,0.0,6.0,27.64,0.0,6.0,44.0,44.6301,122.105997085571
-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%2C1-8H3,0.0,33.0,31.030303030303,0.303030303030303,0.0,16.6316928069227,21.0,33.0,13.0375735626981,33.0,2.0,0.0,0.0,2.0,0.0,10.0,8.696,4.0,22.0,26.3,0.0,0.0,152.0,143.936,404.338989257812
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,13.0,8.59171597633136,0.0,1.0,2.75,4.0,12.0,1.33136094674556,13.0,4.0,0.0,1.0,4.0,0.0,0.0,1.2099,0.0,5.0,75.11,1.0,6.0,66.0,40.029,178.14799785614
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.0,13.0,11.0769230769231,0.153846153846154,1.0,4.48148148148148,4.0,13.0,2.26843100189036,13.0,2.0,0.0,0.0,3.0,2.0,2.0,1.3655,0.0,5.0,49.36,0.0,6.0,62.0,48.031,214.99099445343
-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%2C1-2H3,1.0,23.0,18.3402646502836,0.260869565217391,1.0,9.33333333333333,11.0,22.0,4.99671268902038,23.0,5.0,0.0,1.0,5.0,0.0,6.0,3.2731,4.0,12.0,80.7,0.0,0.0,106.0,89.4827,298.257994651794
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.0,8.0,6.125,0.0,2.0,2.52,4.0,8.0,1.8,8.0,4.0,0.0,1.0,4.0,0.0,0.0,-0.1122,0.0,5.0,66.24,0.0,6.0,36.0,25.3616,108.055997848511
-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%2C1-4H3,1.0,17.0,12.4567474048443,0.117647058823529,1.0,4.704,8.0,16.0,2.83111111111111,17.0,2.0,0.0,1.0,2.0,0.0,2.0,3.8307,0.0,9.0,21.26,0.0,6.0,84.0,65.5829,198.159995079041
-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%2C1H3,1.0,21.0,16.3718820861678,0.142857142857143,1.0,6.40582726326743,9.0,20.0,3.62130177514793,21.0,3.0,0.0,1.0,4.0,4.0,3.0,2.9464,0.0,10.0,46.92,0.0,12.0,104.0,69.3927,294.598992347717
-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%2C1H3,0.0,24.0,16.84375,0.208333333333333,0.0,7.26643598615917,9.0,22.0,3.75308641975309,24.0,4.0,0.0,2.0,5.0,2.0,5.0,3.6534,2.0,10.0,49.17,0.0,11.0,116.0,83.895,325.089992523193
-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%2C1-2H3,1.0,23.0,18.3402646502836,0.217391304347826,1.0,7.71349862258953,9.0,22.0,4.30839002267574,23.0,3.0,0.0,0.0,3.0,2.0,5.0,4.1809,0.0,10.0,46.53,1.0,12.0,112.0,87.1308,323.089991569519
-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%2C1-3H3,0.0,18.0,16.0555555555556,0.388888888888889,0.0,8.22684310018904,6.0,18.0,3.99583766909469,18.0,3.0,0.0,0.0,3.0,1.0,7.0,2.9871,0.0,7.0,29.54,0.0,6.0,82.0,75.28,249.611993789673
-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%2C1-2H3,0.0,20.0,13.005,0.05,0.0,3.76470588235294,6.0,18.0,1.47635524798155,20.0,3.0,0.0,1.0,3.0,2.0,1.0,3.3479,3.0,7.0,37.38,0.0,6.0,108.0,66.5862,273.053993225098
-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,0.0,19.0,12.0554016620499,0.0,0.0,2.93877551020408,5.0,17.0,0.900890548692904,19.0,0.0,0.0,0.0,0.0,7.0,0.0,5.2415,0.0,6.0,0.0,0.0,0.0,108.0,76.098,368.280990600586
-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%29,0.0,14.0,12.0714285714286,0.214285714285714,1.0,5.18559556786704,7.0,14.0,3.59183673469388,14.0,2.0,0.0,0.0,3.0,2.0,3.0,1.5106,0.0,8.0,49.36,0.0,6.0,66.0,52.2455,227.001994132996
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.0,7.0,8.0,0.428571428571429,6.0,3.9375,4.0,8.0,7.2,7.0,6.0,2.0,0.0,6.0,0.0,3.0,-0.1902,0.0,5.0,149.36,0.0,0.0,30.0,39.6968,144.184001922607
-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%2C1-14H3,6.0,69.0,58.5696282293636,0.188405797101449,6.0,25.0956734847771,24.0,66.0,14.5880490700435,69.0,17.0,1.0,4.0,17.0,0.0,13.0,1.1966,4.0,25.0,239.87,5.0,0.0,344.0,240.8297,862.517977714539
-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%2C1-2H3,0.0,18.0,16.0555555555556,0.444444444444444,0.0,8.99173553719008,12.0,18.0,5.68047337278106,18.0,5.0,0.0,1.0,5.0,0.0,8.0,2.2152,2.0,13.0,65.49,0.0,6.0,80.0,65.384,234.145994186401
-InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.0,15.0,10.5155555555556,0.0666666666666667,3.0,4.24489795918367,7.0,14.0,2.17283950617284,15.0,4.0,0.0,1.0,4.0,0.0,1.0,-0.66072,0.0,8.0,117.6,0.0,6.0,72.0,48.7105,180.129997253418
-InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,1.0,57.0,41.6288088642659,0.157894736842105,1.0,18.5077660037741,21.0,52.0,9.10374554102259,57.0,9.0,1.0,2.0,9.0,0.0,9.0,5.0378,12.0,22.0,103.19,0.0,0.0,280.0,198.8427,662.459982872009
-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%2C1-4H3,0.0,28.0,20.7270408163265,0.214285714285714,0.0,8.16326530612245,12.0,26.0,4.07756232686981,28.0,4.0,0.0,0.0,4.0,0.0,6.0,5.26898000000001,6.0,13.0,59.32,0.0,12.0,140.0,98.456,326.245991706848
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,10.0,8.1,0.0,0.0,3.40828402366864,4.0,10.0,1.75,10.0,1.0,0.0,0.0,1.0,2.0,0.0,2.86508,0.0,5.0,23.79,0.0,6.0,46.0,41.177,168.989995956421
-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%2C3H2,0.0,21.0,11.7959183673469,0.0,0.0,2.86127547666009,5.0,18.0,0.855424370683894,21.0,0.0,0.0,0.0,0.0,6.0,0.0,5.2702,1.0,6.0,0.0,0.0,0.0,120.0,78.054,356.849990844727
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,17.0,10.1730103806228,0.0,0.0,3.7856,7.0,15.0,1.85123966942149,17.0,3.0,0.0,2.0,5.0,0.0,0.0,2.5746,0.0,8.0,99.33,0.0,15.0,84.0,63.805,228.256999015808
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,0.0,0.0,1.33333333333333,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,0.0,2.2986,0.0,2.0,0.0,0.0,0.0,12.0,27.495,207.271997451782
-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%29,2.0,14.0,12.0714285714286,0.142857142857143,2.0,5.77777777777778,7.0,14.0,4.38781163434903,14.0,3.0,0.0,1.0,3.0,1.0,2.0,0.6209,0.0,8.0,69.19,0.0,6.0,64.0,54.7514,201.575996398926
-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%2C1-2H3,0.0,22.0,17.3553719008264,0.227272727272727,0.0,7.51300728407908,11.0,21.0,4.48753462603878,22.0,2.0,0.0,0.0,2.0,3.0,5.0,5.2059,0.0,12.0,18.46,0.0,12.0,106.0,88.121,330.532991409302
-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%2C1H2,0.0,23.0,11.6370510396975,0.0,0.0,2.68698347107438,5.0,19.0,0.757396449704142,23.0,1.0,0.0,1.0,1.0,6.0,0.0,4.4814,1.0,6.0,12.53,0.0,0.0,134.0,77.575,372.848990440369
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,6.0,7.0,0.333333333333333,0.0,2.34375,3.0,7.0,6.0,6.0,0.0,1.0,0.0,0.0,1.0,2.0,0.9314,0.0,4.0,0.0,0.0,0.0,28.0,33.6194,109.5149974823
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,12.0,10.0833333333333,0.25,0.0,5.61224489795918,6.0,12.0,3.515625,12.0,3.0,0.0,1.0,3.0,0.0,3.0,2.6734,2.0,7.0,45.61,0.0,0.0,52.0,51.3492,170.171998023987
-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%29,1.0,25.0,20.3136,0.32,1.0,9.08734693877551,10.0,24.0,4.60117700316885,25.0,5.0,0.0,1.0,6.0,0.0,8.0,4.0218,2.0,11.0,73.59,0.0,11.0,120.0,91.9362,308.207992553711
-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%2C1-3H3,1.0,23.0,21.0434782608696,0.391304347826087,1.0,11.5362663495838,14.0,23.0,7.18367346938776,23.0,5.0,0.0,0.0,5.0,1.0,9.0,4.0041,2.0,15.0,80.7,0.0,0.0,104.0,96.3467,333.710993766785
-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%2C2-4H3,0.0,25.0,20.3136,0.28,0.0,9.62975778546713,13.0,24.0,6.68244575936884,25.0,4.0,0.0,0.0,4.0,0.0,7.0,4.7849,2.0,14.0,63.97,0.0,6.0,118.0,95.9615,324.271993637085
-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%2C1-3H3,0.0,23.0,18.3402646502836,0.260869565217391,0.0,7.71349862258953,10.0,22.0,4.30839002267574,23.0,5.0,0.0,1.0,6.0,1.0,6.0,5.0817,0.0,11.0,99.8,0.0,11.0,112.0,90.622,346.642994880676
-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%2C1-2H3,0.0,27.0,19.7530864197531,0.259259259259259,0.0,9.27392257121987,15.0,25.0,5.48960302457467,27.0,5.0,0.0,1.0,6.0,1.0,7.0,4.6039,0.0,16.0,70.79,0.0,16.0,128.0,92.258,345.652991294861
-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%2C1-3H3,1.0,22.0,14.9173553719008,0.136363636363636,1.0,6.40582726326743,7.0,20.0,3.12244897959184,22.0,2.0,1.0,1.0,1.0,0.0,3.0,2.8873,0.0,8.0,32.98,0.0,12.0,106.0,85.2199,264.267995834351
-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%2C1-5H3,2.0,36.0,26.0740740740741,0.222222222222222,2.0,11.8231449442522,12.0,33.0,5.55555555555556,36.0,5.0,0.0,1.0,5.0,0.0,8.0,6.6296,0.0,13.0,59.59,0.0,18.0,174.0,134.1029,412.318989753723
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,16.0,14.0625,0.3125,0.0,6.07438016528926,8.0,16.0,3.76923076923077,16.0,5.0,0.0,0.0,5.0,0.0,5.0,4.2636,0.0,9.0,94.89,0.0,6.0,76.0,72.117,263.214999198914
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,7.0,5.14285714285714,0.142857142857143,0.0,2.34375,3.0,7.0,1.18518518518519,7.0,1.0,0.0,1.0,2.0,0.0,1.0,1.0921,0.0,4.0,30.21,0.0,5.0,30.0,24.0955,92.0529975891113
-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,0.0,21.0,11.7959183673469,0.0,0.0,2.72,5.0,18.0,0.783673469387755,21.0,1.0,0.0,1.0,1.0,7.0,0.0,4.4527,0.0,6.0,12.53,0.0,0.0,122.0,75.619,384.279990196228
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,10.0,8.1,0.0,0.0,2.56,3.0,10.0,2.28571428571429,10.0,1.0,0.0,0.0,1.0,0.0,0.0,2.3218,3.0,4.0,17.07,0.0,0.0,50.0,41.779,124.097996711731
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,1.0,9.0,7.11111111111111,0.111111111111111,0.0,3.2396694214876,5.0,9.0,2.0,9.0,2.0,0.0,0.0,2.0,0.0,1.0,1.2774,0.0,6.0,35.25,0.0,6.0,40.0,37.4064,114.082997322083
-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%29,1.0,15.0,16.0,0.6,1.0,9.07407407407407,10.0,16.0,7.8641975308642,15.0,7.0,0.0,0.0,7.0,0.0,9.0,2.8301,0.0,11.0,128.53,1.0,0.0,66.0,72.0123,269.198999404907
-InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,1.0,54.0,41.1694101508916,0.240740740740741,3.0,18.5562130177515,21.0,50.0,11.2753019575177,54.0,6.0,1.0,0.0,8.0,0.0,13.0,7.1504,0.0,22.0,142.08,0.0,24.0,264.0,198.2655,670.577987670898
-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%29,2.0,10.0,11.0,0.4,2.0,4.13265306122449,5.0,11.0,6.4,10.0,3.0,0.0,0.0,4.0,0.0,4.0,-2.3629,0.0,6.0,114.88,0.0,0.0,48.0,39.7369,169.031997680664
-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,0.0,24.0,10.6875,0.0,0.0,2.16659725114536,5.0,19.0,0.532778355879292,24.0,1.0,0.0,1.0,1.0,6.0,0.0,3.6169,0.0,6.0,12.53,0.0,0.0,146.0,75.941,372.848990440369
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.0,12.0,7.63888888888889,0.0,1.0,3.1640625,4.0,11.0,1.45124716553288,12.0,2.0,0.0,1.0,2.0,0.0,0.0,1.9404,0.0,5.0,33.12,0.0,11.0,56.0,43.4078,138.104996681213
-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%2C1-5H3,0.0,27.0,22.2908093278464,0.407407407407407,0.0,10.518626734843,12.0,26.0,6.84297520661157,27.0,6.0,0.0,1.0,6.0,0.0,11.0,5.2961,4.0,13.0,67.31,0.0,6.0,128.0,107.62,348.297993659973
-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%2C1-2H3,0.0,25.0,20.3136,0.52,0.0,12.3688888888889,15.0,24.0,7.42439737034332,25.0,5.0,0.0,1.0,5.0,0.0,13.0,3.7177,3.0,16.0,46.15,0.0,6.0,110.0,92.762,308.203991889954
-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%2C2-6H3,0.0,23.0,18.3402646502836,0.260869565217391,0.0,6.85714285714286,11.0,22.0,3.44047080126754,23.0,3.0,0.0,0.0,3.0,0.0,6.0,4.002,3.0,12.0,43.37,0.0,0.0,116.0,87.21,276.205992698669
-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%29,4.0,22.0,20.0454545454545,0.272727272727273,4.0,8.203125,10.0,22.0,5.8641975308642,22.0,4.0,2.0,1.0,4.0,6.0,6.0,3.4734,0.0,11.0,74.06,2.0,0.0,108.0,91.0294,420.85399055481
-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%2C1-4H3,1.0,23.0,21.0434782608696,0.434782608695652,1.0,9.474609375,11.0,23.0,8.08080808080808,23.0,7.0,0.0,0.0,7.0,0.0,10.0,5.504,0.0,12.0,140.21,0.0,6.0,110.0,101.0857,373.331998825073
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,3.0,4.0,0.0,0.0,1.33333333333333,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,0.0,1.9352,0.0,2.0,0.0,0.0,0.0,12.0,20.846,94.9279975891113
-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%2918,0.0,26.0,14.3520710059172,0.0,0.0,2.33333333333333,5.0,22.0,0.478710002519526,26.0,0.0,0.0,0.0,0.0,12.0,0.0,6.223,0.0,6.0,0.0,0.0,0.0,172.0,97.546,545.545986175537
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,17.0,0.75,0.0,11.1111111111111,9.0,17.0,9.679012345679,16.0,4.0,0.0,0.0,4.0,0.0,12.0,6.6944,6.0,10.0,102.78,0.0,0.0,68.0,89.7045,287.306000709534
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.0,7.0,0.5,0.0,4.16666666666667,4.0,7.0,3.84,6.0,2.0,0.0,0.0,2.0,0.0,3.0,0.7355,0.0,5.0,26.3,0.0,0.0,24.0,26.83,92.0529975891113
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.0,3.0,4.0,0.333333333333333,2.0,3.0,2.0,4.0,4.0,3.0,2.0,0.0,0.0,2.0,0.0,1.0,-1.029,0.0,3.0,40.46,2.0,0.0,10.0,14.1716,56.019998550415
-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%29,1.0,25.0,17.8112,0.12,2.0,6.71883656509695,9.0,23.0,3.25443786982249,25.0,5.0,1.0,2.0,6.0,0.0,3.0,0.653800000000002,2.0,10.0,94.48,0.0,11.0,126.0,79.3201,294.204993247986
-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%2C1-3H3,0.0,19.0,14.409972299169,0.105263157894737,0.0,5.96982167352538,8.0,18.0,2.96296296296296,19.0,4.0,0.0,1.0,6.0,0.0,2.0,0.513199999999999,3.0,9.0,60.13,0.0,6.0,92.0,70.187,232.157995223999
-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%2C1H3,0.0,21.0,16.3718820861678,0.285714285714286,0.0,7.85204081632653,8.0,20.0,4.25,21.0,3.0,0.0,1.0,4.0,1.0,6.0,3.58328,3.0,9.0,54.5,0.0,11.0,98.0,78.29,271.645994186401
-InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,1.0,15.0,13.0666666666667,0.266666666666667,1.0,6.55401662049861,7.0,15.0,4.57142857142857,15.0,4.0,0.0,0.0,4.0,0.0,4.0,2.3964,0.0,8.0,51.05,1.0,6.0,68.0,58.8218,194.124995231628
-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%2C1H3,1.0,21.0,13.9591836734694,0.0952380952380952,1.0,5.080078125,6.0,19.0,2.0,21.0,3.0,0.0,0.0,3.0,1.0,2.0,2.7293,0.0,7.0,46.53,1.0,12.0,106.0,71.9028,263.614993095398
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.0,4.0,5.0,0.25,1.0,2.25,2.0,5.0,4.0,4.0,1.0,0.0,0.0,2.0,1.0,1.0,-1.0249,0.0,3.0,40.13,0.0,0.0,16.0,16.4135,91.4729976654053
-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%29,2.0,25.0,20.3136,0.12,2.0,8.5895061728395,11.0,24.0,4.80340264650284,25.0,4.0,1.0,0.0,4.0,6.0,3.0,5.1001,0.0,12.0,65.18,2.0,12.0,122.0,81.6256,375.063989639282
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,7.0,8.0,0.285714285714286,2.0,3.9375,4.0,8.0,7.2,7.0,2.0,0.0,0.0,4.0,0.0,2.0,-2.9576,0.0,5.0,80.26,0.0,0.0,30.0,20.527,112.03999710083
-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%29,2.0,32.0,24.638671875,0.15625,2.0,10.7448015122873,14.0,30.0,5.88,32.0,4.0,0.0,0.0,4.0,4.0,5.0,7.12438,0.0,15.0,73.12,0.0,18.0,156.0,136.591,648.967988967896
-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%2C1-3H3,1.0,27.0,19.7530864197531,0.222222222222222,1.0,8.79224376731302,11.0,25.0,5.25848800362155,27.0,4.0,0.0,1.0,5.0,0.0,6.0,3.9297,3.0,12.0,60.17,1.0,17.0,130.0,97.0268,314.23899269104
-InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,3.0,46.0,33.3657844990548,0.152173913043478,5.0,13.7786179374081,17.0,42.0,7.37240075614367,46.0,11.0,0.0,0.0,13.0,0.0,7.0,7.6971,0.0,18.0,241.29,1.0,28.0,230.0,147.9572,588.449990272522
-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%29,0.0,14.0,9.55102040816327,0.142857142857143,2.0,3.29251700680272,4.0,13.0,1.4268727705113,14.0,3.0,0.0,2.0,5.0,0.0,2.0,-2.7202,0.0,5.0,89.49,0.0,0.0,70.0,36.262,176.082995414734
-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%2C1-2H3,3.0,24.0,16.84375,0.25,2.0,7.71349862258953,11.0,22.0,4.11032990805841,24.0,2.0,1.0,1.0,2.0,0.0,6.0,2.0326,0.0,12.0,61.86,1.0,15.0,114.0,91.3689,276.209993362427
-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%29,1.0,23.0,18.3402646502836,0.347826086956522,1.0,10.7142857142857,15.0,22.0,7.421875,23.0,5.0,0.0,0.0,5.0,0.0,8.0,3.8082,0.0,16.0,60.28,1.0,12.0,102.0,85.0098,282.189992904663
-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%29,1.0,22.0,17.3553719008264,0.181818181818182,1.0,6.62993572084481,8.0,21.0,3.34710743801653,22.0,5.0,1.0,1.0,5.0,0.0,4.0,1.8371,2.0,9.0,67.76,0.0,6.0,110.0,75.0786,268.186993598938
-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%29,2.0,29.0,24.2711058263971,0.241379310344828,2.0,10.3469387755102,13.0,28.0,7.98676748582231,29.0,8.0,1.0,1.0,8.0,3.0,7.0,2.901,0.0,14.0,138.27,1.0,12.0,142.0,91.3465,403.256992340088
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,12.0,10.0833333333333,0.166666666666667,0.0,4.296875,6.0,12.0,2.25,12.0,2.0,0.0,0.0,2.0,2.0,2.0,3.0106,0.0,7.0,18.46,0.0,6.0,56.0,49.566,198.991994857788
-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%29,1.0,16.0,14.0625,0.1875,1.0,8.14404432132964,10.0,16.0,6.37,16.0,3.0,0.0,0.0,3.0,2.0,3.0,3.1443,0.0,11.0,41.82,1.0,6.0,70.0,65.6238,249.031993865967
-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%2C1H3,0.0,20.0,15.39,0.2,0.0,7.69526627218935,9.0,19.0,4.5,20.0,3.0,0.0,1.0,3.0,2.0,4.0,3.9816,0.0,10.0,34.48,0.0,12.0,92.0,77.949,283.072993278503
-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%2C1H2,2.0,22.0,17.3553719008264,0.0909090909090909,2.0,6.62993572084481,7.0,21.0,3.34710743801653,22.0,2.0,0.0,0.0,2.0,6.0,2.0,6.609,0.0,8.0,40.46,0.0,12.0,110.0,89.0796,400.858989715576
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,1.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,0.13978,0.0,1.0,23.79,0.0,0.0,2.0,6.67,26.0179996490479
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,12.0,13.0,0.666666666666667,0.0,7.40816326530612,7.0,13.0,6.12244897959184,12.0,5.0,0.0,0.0,5.0,0.0,8.0,4.3783,0.0,8.0,110.96,0.0,0.0,52.0,68.353,243.250001907349
-InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,23.0,21.0434782608696,0.304347826086957,0.0,8.39273356401384,8.0,23.0,5.5,23.0,5.0,0.0,0.0,1.0,3.0,7.0,4.9706,0.0,9.0,94.88,0.0,6.0,114.0,81.789,319.153991699219
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,1.0,6.0,7.0,0.333333333333333,0.0,2.34375,3.0,7.0,2.66666666666667,6.0,4.0,0.0,0.0,4.0,0.0,2.0,1.0626,0.0,4.0,87.43,0.0,0.0,28.0,32.3179,133.068000793457
-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%29,5.0,13.0,8.59171597633136,0.0769230769230769,5.0,3.39506172839506,5.0,12.0,2.04081632653061,13.0,3.0,0.0,1.0,3.0,0.0,1.0,-1.307,0.0,6.0,107.43,0.0,6.0,62.0,39.7885,156.107997894287
-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%2C1-2H3,0.0,18.0,16.0555555555556,0.444444444444444,0.0,8.22684310018904,10.0,18.0,6.144,18.0,5.0,0.0,0.0,5.0,1.0,8.0,6.0709,0.0,11.0,110.96,0.0,6.0,82.0,87.53,326.746999740601
-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,0.0,22.0,14.9173553719008,0.0,0.0,6.01171875,8.0,20.0,2.493435943866,22.0,4.0,0.0,1.0,6.0,0.0,0.0,2.15136,0.0,9.0,138.2,0.0,15.0,108.0,76.972,292.299997329712
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,4.0,5.0,0.0,3.0,1.0,1.0,5.0,0.0,4.0,2.0,0.0,0.0,4.0,0.0,0.0,-0.856,0.0,2.0,86.25,0.0,0.0,20.0,2.3652,138.917995452881
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,7.0,5.14285714285714,0.0,1.0,2.34375,3.0,7.0,1.5,7.0,1.0,0.0,0.0,1.0,0.0,0.0,1.3922,0.0,4.0,20.23,0.0,6.0,30.0,28.1068,88.0649976730347
-InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,2.0,3.0,0.0,0.0,2.0,1.0,3.0,0.0,2.0,1.0,0.0,0.0,1.0,1.0,0.0,0.86238,0.0,2.0,23.79,0.0,0.0,6.0,14.54,105.921998977661
-InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,31.0,26.2539021852237,0.32258064516129,0.0,11.7438016528926,15.0,30.0,7.82840236686391,31.0,7.0,0.0,0.0,5.0,4.0,10.0,5.3024,0.0,16.0,107.65,0.0,12.0,150.0,98.7075,434.644988059998
-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%2C1H3,0.0,26.0,18.7810650887574,0.269230769230769,0.0,10.2222222222222,15.0,24.0,6.68244575936884,26.0,4.0,0.0,1.0,4.0,0.0,7.0,4.7202,0.0,16.0,40.58,0.0,18.0,118.0,92.78,302.223992347717
-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%2C1H3,0.0,24.0,19.3263888888889,0.375,0.0,10.78,13.0,23.0,6.42804967129291,24.0,4.0,0.0,0.0,4.0,0.0,9.0,4.0005,2.0,14.0,52.6,0.0,12.0,108.0,87.194,292.204992294312
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,6.125,0.125,0.0,3.11111111111111,4.0,8.0,1.8,8.0,0.0,0.0,0.0,0.0,0.0,1.0,2.249,0.0,5.0,0.0,0.0,6.0,34.0,35.82,96.0879974365234
-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%2C1H3,3.0,24.0,19.3263888888889,0.0,3.0,9.474609375,9.0,23.0,6.09418282548476,24.0,5.0,0.0,1.0,5.0,0.0,0.0,3.2908,3.0,10.0,86.99,1.0,6.0,112.0,86.6789,296.192992210388
-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%2C1-5H3,0.0,23.0,18.3402646502836,0.173913043478261,0.0,8.74089490114464,13.0,22.0,5.8641975308642,23.0,3.0,1.0,0.0,3.0,0.0,4.0,4.8718,0.0,14.0,27.96,0.0,12.0,108.0,95.899,270.22999382019
-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%2C1-2H3,0.0,27.0,22.2908093278464,0.259259259259259,0.0,9.46745562130178,12.0,26.0,5.09342560553633,27.0,4.0,0.0,1.0,6.0,5.0,7.0,3.243,0.0,13.0,66.12,0.0,11.0,132.0,88.76,398.082989692688
-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%2C1-5H3,0.0,33.0,25.6198347107438,0.272727272727273,0.0,11.9234404536862,17.0,31.0,8.06584362139918,33.0,6.0,0.0,1.0,7.0,0.0,9.0,5.02680000000001,0.0,18.0,74.94,0.0,17.0,158.0,118.4545,394.280990600586
-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%29,2.0,20.0,18.05,0.2,2.0,6.40582726326743,8.0,20.0,4.76470588235294,20.0,5.0,0.0,0.0,5.0,3.0,4.0,4.2536,0.0,9.0,87.14,1.0,6.0,102.0,69.9555,297.192994117737
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,6.0,7.0,0.166666666666667,1.0,2.34375,3.0,7.0,2.66666666666667,6.0,1.0,0.0,0.0,1.0,0.0,1.0,0.7806,1.0,4.0,20.23,1.0,0.0,28.0,29.7478,88.0649976730347
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,1.0,14.0,12.0714285714286,0.142857142857143,0.0,4.24489795918367,6.0,14.0,2.5344,14.0,5.0,0.0,1.0,6.0,0.0,2.0,0.3715,0.0,7.0,99.1,0.0,6.0,70.0,56.9234,200.181998252869
-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,5.0,24.0,16.84375,0.0416666666666667,5.0,6.48148148148148,9.0,22.0,3.16534777176177,24.0,6.0,0.0,1.0,7.0,0.0,1.0,1.988,0.0,10.0,131.36,0.0,17.0,120.0,76.244,292.157992362976
-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%29,2.0,16.0,14.0625,0.1875,2.0,5.55765595463138,5.0,16.0,3.25,16.0,6.0,0.0,0.0,2.0,0.0,3.0,2.7412,0.0,6.0,135.72,1.0,6.0,78.0,58.2805,218.103995323181
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,14.0,15.0,0.571428571428571,0.0,7.30246913580247,7.0,15.0,6.22222222222222,14.0,4.0,0.0,0.0,4.0,0.0,8.0,5.1944,2.0,8.0,86.71,0.0,0.0,64.0,73.9205,247.215999603271
-InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,1.0,25.0,17.8112,0.12,2.0,7.48611111111111,11.0,23.0,4.34567901234568,25.0,5.0,0.0,0.0,6.0,0.0,3.0,4.9457,0.0,12.0,110.53,0.0,17.0,122.0,84.2382,316.252994537354
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,1.0,11.0,12.0,0.454545454545455,1.0,5.61224489795918,6.0,12.0,4.59183673469388,11.0,6.0,0.0,0.0,6.0,0.0,5.0,2.4738,0.0,7.0,118.25,1.0,0.0,50.0,56.9748,217.167000770569
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.0,6.0,4.16666666666667,0.0,2.0,1.63265306122449,2.0,6.0,0.979591836734694,6.0,3.0,1.0,1.0,3.0,0.0,0.0,-0.3602,0.0,3.0,63.19,0.0,0.0,26.0,23.9281,96.1140003204346
-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%29,5.0,15.0,13.0666666666667,0.4,4.0,7.30246913580247,9.0,15.0,6.22222222222222,15.0,5.0,3.0,0.0,5.0,0.0,6.0,0.2366,0.0,10.0,97.78,0.0,6.0,66.0,60.9252,190.144996643066
-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%2C1-4H3,0.0,25.0,26.0,0.76,0.0,18.3673469387755,18.0,26.0,15.7526753864447,25.0,4.0,0.0,0.0,4.0,0.0,19.0,6.06600000000001,14.0,19.0,52.6,0.0,0.0,106.0,106.998,328.237991333008
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,14.0,12.0714285714286,0.0714285714285714,0.0,4.24489795918367,5.0,14.0,2.02040816326531,14.0,2.0,0.0,0.0,0.0,5.0,1.0,5.385,0.0,6.0,45.82,0.0,6.0,70.0,60.314,295.33599281311
-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%29,2.0,23.0,15.8790170132325,0.173913043478261,2.0,7.51300728407908,12.0,21.0,4.2603550295858,23.0,5.0,0.0,1.0,5.0,0.0,4.0,3.906,0.0,13.0,95.8,1.0,16.0,108.0,83.3915,286.250995635986
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,17.0,12.4567474048443,0.176470588235294,0.0,4.03292181069959,6.0,16.0,2.65140478668054,17.0,1.0,0.0,1.0,1.0,5.0,3.0,4.9792,0.0,7.0,12.53,0.0,6.0,88.0,68.999,313.373991966248
-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%29,1.0,19.0,17.0526315789474,0.368421052631579,1.0,7.69526627218935,9.0,19.0,5.47919143876338,19.0,5.0,0.0,0.0,5.0,0.0,7.0,4.2383,0.0,10.0,82.67,0.0,6.0,90.0,81.0922,281.187996864319
-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%2C1-2H3,1.0,37.0,29.554419284149,0.27027027027027,1.0,13.6930473372781,17.0,35.0,8.77198286722096,37.0,5.0,0.0,0.0,5.0,4.0,10.0,7.39568000000001,2.0,18.0,71.35,0.0,18.0,178.0,126.1067,480.743987083435
-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%2C1-4H3,0.0,27.0,19.7530864197531,0.259259259259259,0.0,8.34714003944773,14.0,25.0,4.6464,27.0,2.0,0.0,1.0,3.0,0.0,7.0,5.152,3.0,15.0,39.44,0.0,11.0,132.0,97.944,312.238991737366
-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%29,2.0,24.0,16.84375,0.166666666666667,2.0,7.71349862258953,12.0,22.0,4.11032990805841,24.0,5.0,0.0,1.0,5.0,0.0,4.0,3.7872,0.0,13.0,106.78,1.0,16.0,114.0,84.078,302.249995231628
-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%29,1.0,14.0,12.0714285714286,0.214285714285714,1.0,5.77777777777778,8.0,14.0,3.96,14.0,3.0,0.0,0.0,3.0,1.0,3.0,2.716,0.0,9.0,49.66,1.0,6.0,64.0,56.8903,201.567995071411
-InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,1.0,14.0,12.0714285714286,0.142857142857143,1.0,5.18559556786704,7.0,14.0,3.59183673469388,14.0,3.0,1.0,0.0,3.0,2.0,2.0,3.1005,0.0,8.0,35.83,1.0,6.0,66.0,59.8728,223.017994880676
-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%29,1.0,19.0,12.0554016620499,0.157894736842105,1.0,5.32544378698225,8.0,17.0,2.87970615243343,19.0,3.0,0.0,1.0,2.0,0.0,3.0,3.406,0.0,9.0,37.81,0.0,12.0,90.0,68.4687,210.174995422363
-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%2C1-3H3,0.0,18.0,16.0555555555556,0.388888888888889,0.0,8.22684310018904,7.0,18.0,4.26666666666667,18.0,3.0,0.0,0.0,3.0,1.0,7.0,3.1232,0.0,8.0,29.54,0.0,6.0,82.0,75.256,249.611993789673
-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%29,2.0,14.0,12.0714285714286,0.214285714285714,1.0,5.77777777777778,8.0,14.0,3.96,14.0,4.0,0.0,0.0,4.0,0.0,3.0,2.2754,0.0,9.0,67.84,1.0,6.0,64.0,57.4212,180.121995925903
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.0,6.0,7.0,0.166666666666667,1.0,1.85185185185185,2.0,7.0,2.66666666666667,6.0,1.0,0.0,0.0,2.0,2.0,1.0,-0.0699000000000001,0.0,3.0,40.13,0.0,0.0,30.0,25.8045,138.936996459961
-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%2C1-2H3,0.0,20.0,18.05,0.35,0.0,8.44444444444444,9.0,20.0,5.37890625,20.0,4.0,0.0,0.0,4.0,3.0,7.0,5.7283,0.0,10.0,54.57,0.0,6.0,94.0,82.2355,345.46099281311
-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%29,2.0,26.0,21.301775147929,0.230769230769231,2.0,9.27392257121987,12.0,25.0,5.7362962962963,26.0,10.0,1.0,2.0,11.0,0.0,6.0,1.2542,0.0,13.0,192.81,1.0,11.0,126.0,86.187,374.294996261597
-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%29,2.0,21.0,19.047619047619,0.380952380952381,2.0,9.9039780521262,10.0,21.0,7.2,21.0,5.0,0.0,0.0,6.0,0.0,8.0,-1.5223,0.0,11.0,126.66,1.0,6.0,96.0,75.1344,276.162993431091
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,1.0,12.0,13.0,0.666666666666667,1.0,8.59171597633136,9.0,13.0,9.91735537190083,12.0,3.0,0.0,0.0,3.0,0.0,8.0,1.589,2.0,10.0,38.69,1.0,0.0,50.0,52.8218,168.106995582581
-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%29,6.0,53.0,42.7376290494838,0.0566037735849057,6.0,17.64,18.0,50.0,10.8288,53.0,12.0,0.0,4.0,13.0,0.0,3.0,-0.761499999999991,0.0,19.0,235.44,5.0,0.0,266.0,177.9026,654.389983177185
-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%2C1-9H3,0.0,35.0,30.225306122449,0.4,0.0,14.0741357767597,20.0,34.0,9.43638525564804,35.0,3.0,0.0,1.0,3.0,0.0,14.0,9.0599,15.0,21.0,35.53,0.0,6.0,168.0,144.035,420.337988853455
-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%2C1-4H3,0.0,18.0,16.0555555555556,0.388888888888889,0.0,6.9632,8.0,18.0,4.56599286563615,18.0,6.0,0.0,1.0,7.0,1.0,7.0,3.8393,0.0,9.0,100.3,0.0,5.0,86.0,73.808,296.610997200012
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,12.0,7.63888888888889,0.0,0.0,2.80276816608997,4.0,11.0,1.20982986767486,12.0,3.0,0.0,1.0,3.0,0.0,0.0,0.9972,0.0,5.0,43.37,0.0,6.0,58.0,36.188,144.08499622345
-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%29,1.0,17.0,12.4567474048443,0.0588235294117647,1.0,5.55765595463138,7.0,16.0,3.49519890260631,17.0,3.0,0.0,1.0,3.0,3.0,1.0,2.9973,0.0,8.0,53.93,0.0,12.0,80.0,63.0777,270.485994338989
-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%2C1-3H3,1.0,21.0,16.3718820861678,0.19047619047619,1.0,6.84,8.0,20.0,4.49632653061224,21.0,3.0,0.0,1.0,4.0,1.0,4.0,3.3366,3.0,9.0,50.94,1.0,11.0,102.0,81.1028,273.637993812561
-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%29,1.0,14.0,12.0714285714286,0.142857142857143,1.0,5.18559556786704,6.0,14.0,3.27272727272727,14.0,3.0,0.0,0.0,3.0,0.0,2.0,2.5344,0.0,7.0,41.82,1.0,6.0,66.0,57.2688,178.125995635986
-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%2C1-2H3,0.0,32.0,24.638671875,0.25,0.0,12.2963764196863,15.0,30.0,7.25925925925926,32.0,4.0,0.0,0.0,4.0,1.0,8.0,6.67998,2.0,16.0,59.32,0.0,18.0,150.0,116.435,397.731989860535
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,6.0,7.0,0.333333333333333,2.0,2.34375,3.0,7.0,6.0,6.0,1.0,0.0,0.0,3.0,1.0,2.0,1.2793,0.0,4.0,73.0,0.0,0.0,28.0,24.5665,138.445998191833
-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%2C1-3H3,0.0,18.0,16.0555555555556,0.444444444444444,0.0,8.22684310018904,10.0,18.0,5.68047337278106,18.0,5.0,0.0,0.0,5.0,0.0,8.0,5.8421,1.0,11.0,110.96,0.0,6.0,82.0,87.737,303.305000305176
-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%29,1.0,9.0,10.0,0.444444444444444,3.0,4.0,5.0,10.0,9.14285714285714,9.0,2.0,1.0,0.0,5.0,0.0,4.0,-2.6887,0.0,6.0,129.74,0.0,0.0,42.0,28.4664,161.008997917175
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,12.0,10.0833333333333,0.0833333333333333,2.0,3.39506172839506,4.0,12.0,2.49307479224377,12.0,2.0,0.0,0.0,2.0,0.0,1.0,2.3953,0.0,5.0,40.46,0.0,6.0,60.0,48.4716,152.107995986938
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.0,11.0,9.09090909090909,0.0909090909090909,0.0,3.6,4.0,11.0,2.21453287197232,11.0,4.0,0.0,0.0,2.0,0.0,1.0,1.2824,0.0,5.0,97.86,0.0,6.0,52.0,44.0888,146.084997177124
-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,0.0,19.0,14.409972299169,0.157894736842105,0.0,5.96982167352538,10.0,18.0,3.99583766909469,19.0,3.0,0.0,0.0,3.0,2.0,3.0,4.8419,0.0,11.0,51.75,0.0,12.0,92.0,70.762,295.101994514465
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,6.0,4.16666666666667,0.0,0.0,2.22222222222222,2.0,6.0,1.33333333333333,6.0,0.0,0.0,0.0,0.0,0.0,0.0,1.6866,0.0,3.0,0.0,0.0,6.0,24.0,26.442,72.0659980773926
-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%2C1-4H3,0.0,22.0,14.9173553719008,0.181818181818182,0.0,5.32525951557093,9.0,20.0,2.60302457466919,22.0,2.0,0.0,2.0,2.0,0.0,4.0,4.2478,2.0,10.0,18.46,0.0,6.0,112.0,80.666,248.195993423462
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,11.0,12.0,0.454545454545455,0.0,5.61224489795918,6.0,12.0,5.32544378698225,11.0,6.0,0.0,0.0,6.0,0.0,5.0,2.0608,0.0,7.0,121.26,0.0,0.0,50.0,67.752,228.348003387451
-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%29,1.0,16.0,14.0625,0.1875,1.0,6.07438016528926,8.0,16.0,3.76923076923077,16.0,4.0,0.0,0.0,4.0,0.0,3.0,2.292,0.0,9.0,45.06,1.0,6.0,76.0,66.8588,204.143995285034
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.0,13.0,11.0769230769231,0.153846153846154,1.0,4.48148148148148,6.0,13.0,2.72108843537415,13.0,4.0,0.0,0.0,3.0,0.0,2.0,0.0637000000000001,0.0,7.0,111.97,0.0,6.0,62.0,44.6934,176.086996078491
-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%2C9H2,0.0,20.0,15.39,0.3,0.0,7.69526627218935,8.0,19.0,4.5,20.0,2.0,0.0,1.0,3.0,2.0,6.0,4.1338,0.0,9.0,27.05,0.0,11.0,92.0,77.579,283.072993278503
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,3.0,0.0,0.0,2.0,1.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,0.0,1.3687,0.0,2.0,0.0,0.0,0.0,6.0,16.05,59.4749984741211
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,14.0,9.55102040816327,0.0714285714285714,0.0,4.02216066481994,5.0,13.0,1.92,14.0,2.0,0.0,0.0,0.0,0.0,1.0,3.2712,0.0,6.0,45.82,0.0,11.0,66.0,52.77,166.114995956421
-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%29,2.0,16.0,11.484375,0.1875,2.0,5.915,8.0,15.0,3.8109640831758,16.0,5.0,1.0,1.0,6.0,0.0,3.0,2.1957,0.0,9.0,98.64,1.0,11.0,72.0,59.6975,212.192997932434
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,12.0,10.0833333333333,0.0,0.0,3.39506172839506,4.0,12.0,1.5625,12.0,0.0,0.0,0.0,0.0,6.0,0.0,5.607,0.0,5.0,0.0,0.0,6.0,60.0,56.502,284.783992767334
-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%29,2.0,32.0,27.24609375,0.3125,2.0,12.4592592592593,13.0,31.0,8.69822485207101,32.0,11.0,1.0,1.0,11.0,4.0,10.0,3.0708,0.0,14.0,157.68,1.0,12.0,154.0,93.167,456.244990348816
-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%2C1-2H3,0.0,33.0,25.6198347107438,0.242424242424242,0.0,10.5081216159933,15.0,31.0,6.11862643080125,33.0,4.0,0.0,0.0,4.0,4.0,8.0,6.54398,3.0,16.0,59.32,0.0,12.0,164.0,108.156,430.703988075256
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,6.125,0.0,0.0,2.52,4.0,8.0,1.8,8.0,0.0,0.0,0.0,0.0,2.0,0.0,2.9934,0.0,5.0,0.0,0.0,6.0,36.0,36.462,142.971996307373
-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%29,0.0,15.0,13.0666666666667,0.2,1.0,5.36507936507936,7.0,15.0,3.5,15.0,2.0,0.0,0.0,3.0,3.0,3.0,2.164,0.0,8.0,49.36,0.0,6.0,72.0,57.2555,262.454993247986
-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%2C1-2H3,0.0,28.0,20.7270408163265,0.25,0.0,9.97229916897507,16.0,26.0,5.9972838388411,28.0,6.0,0.0,1.0,6.0,1.0,7.0,4.4059,0.0,17.0,70.54,0.0,17.0,132.0,97.787,355.671991348267
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,1.0,7.0,5.14285714285714,0.0,0.0,2.34375,3.0,7.0,1.5,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.561,3.0,4.0,27.64,0.0,0.0,30.0,31.8951,86.072998046875
-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%29,2.0,14.0,12.0714285714286,0.214285714285714,2.0,4.68,7.0,14.0,4.38781163434903,14.0,5.0,0.0,0.0,6.0,0.0,3.0,1.4617,0.0,8.0,112.86,0.0,6.0,68.0,50.0405,208.153997421265
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,14.0,12.0714285714286,0.285714285714286,0.0,5.77777777777778,8.0,14.0,3.27272727272727,14.0,4.0,0.0,0.0,4.0,0.0,4.0,1.2598,0.0,9.0,52.6,0.0,6.0,64.0,49.121,184.105995178223
-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%29,1.0,29.0,24.2711058263971,0.206896551724138,1.0,9.42768595041322,12.0,28.0,7.0387338608913,29.0,7.0,0.0,0.0,5.0,4.0,6.0,5.9275,0.0,13.0,130.16,1.0,12.0,146.0,95.8458,428.686990737915
-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%2C1-3H3,0.0,30.0,22.68,0.3,0.0,11.4075,17.0,28.0,7.33506944444444,30.0,3.0,0.0,0.0,3.0,0.0,9.0,6.37200000000001,0.0,18.0,27.69,0.0,18.0,140.0,113.251,348.271990776062
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,1.0,12.0,10.0833333333333,0.0833333333333333,0.0,3.80622837370242,5.0,12.0,2.25,12.0,3.0,0.0,0.0,1.0,2.0,1.0,3.007,0.0,6.0,71.84,0.0,6.0,58.0,49.6964,202.983995437622
-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%29,2.0,29.0,24.2711058263971,0.310344827586207,2.0,11.4075,13.0,28.0,7.65052059755546,29.0,11.0,1.0,1.0,11.0,0.0,9.0,2.0263,0.0,14.0,157.68,1.0,12.0,138.0,98.445,392.263993263245
-InChI%3D1S%2FCClN%2Fc2-1-3,0.0,2.0,3.0,0.0,0.0,2.0,1.0,3.0,0.0,2.0,1.0,0.0,0.0,1.0,1.0,0.0,0.70628,0.0,2.0,23.79,0.0,0.0,6.0,11.466,61.4709987640381
-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%2C11H2,0.0,23.0,15.8790170132325,0.130434782608696,0.0,7.51300728407908,9.0,21.0,4.2603550295858,23.0,3.0,0.0,1.0,3.0,2.0,3.0,1.843,0.0,10.0,30.71,0.0,11.0,108.0,74.0632,288.267993927002
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,6.125,0.125,0.0,3.11111111111111,4.0,8.0,1.8,8.0,0.0,0.0,0.0,0.0,0.0,1.0,2.3296,0.0,5.0,0.0,0.0,6.0,34.0,36.533,96.0879974365234
-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%2C1-3H3,0.0,21.0,19.047619047619,0.428571428571429,0.0,9.9039780521262,8.0,21.0,5.28979591836735,21.0,4.0,0.0,0.0,4.0,1.0,9.0,2.9463,0.0,9.0,46.61,0.0,6.0,96.0,84.904,289.632992744446
-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%29,2.0,19.0,14.409972299169,0.263157894736842,2.0,6.9632,11.0,18.0,3.99583766909469,19.0,5.0,0.0,1.0,5.0,0.0,5.0,3.2569,1.0,12.0,95.8,1.0,10.0,88.0,73.8415,250.21799659729
-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%29,1.0,15.0,13.0666666666667,0.2,1.0,5.915,8.0,15.0,3.8109640831758,15.0,4.0,1.0,0.0,4.0,2.0,3.0,3.0321,0.0,9.0,45.06,1.0,6.0,70.0,60.9578,239.016994476318
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,11.0,9.09090909090909,0.0909090909090909,1.0,3.6,5.0,11.0,2.21453287197232,11.0,1.0,0.0,0.0,1.0,0.0,1.0,2.4395,7.0,6.0,20.23,1.0,0.0,52.0,47.3498,136.108996391296
-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%2C1-2H3,0.0,18.0,16.0555555555556,0.333333333333333,0.0,6.9632,8.0,18.0,4.56599286563615,18.0,5.0,0.0,1.0,5.0,3.0,6.0,5.3687,0.0,9.0,82.48,0.0,6.0,86.0,77.658,339.502995491028
-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%29,1.0,24.0,19.3263888888889,0.208333333333333,1.0,8.39273356401384,10.0,23.0,5.78566732412886,24.0,3.0,0.0,0.0,3.0,3.0,5.0,5.1289,0.0,11.0,41.82,1.0,12.0,116.0,82.4758,307.185991287231
-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%29,2.0,22.0,17.3553719008264,0.181818181818182,2.0,8.02222222222222,11.0,21.0,5.0,22.0,4.0,0.0,0.0,4.0,3.0,4.0,4.1549,0.0,12.0,61.69,1.0,12.0,104.0,75.9945,301.614992141724
-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%29,2.0,16.0,14.0625,0.25,2.0,6.07438016528926,7.0,16.0,5.26446280991736,16.0,5.0,0.0,1.0,5.0,0.0,4.0,1.6576,0.0,8.0,91.26,0.0,6.0,76.0,67.6434,222.21199798584
-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%2C1-5H3,0.0,20.0,18.05,0.35,0.0,8.44444444444444,7.0,20.0,4.49632653061224,20.0,5.0,0.0,0.0,5.0,0.0,7.0,1.8443,0.0,8.0,55.84,0.0,6.0,94.0,76.756,258.167993545532
-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%29,1.0,16.0,14.0625,0.25,1.0,7.35,9.0,16.0,5.77777777777778,16.0,5.0,1.0,0.0,5.0,0.0,4.0,1.8306,0.0,10.0,57.42,1.0,6.0,72.0,64.8968,206.139995574951
-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%29,1.0,18.0,16.0555555555556,0.277777777777778,1.0,5.96982167352538,8.0,18.0,4.26666666666667,18.0,4.0,0.0,0.0,4.0,1.0,5.0,3.9902,0.0,9.0,57.37,0.0,6.0,90.0,74.4552,272.56299495697
-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%2C13H2,0.0,26.0,18.7810650887574,0.230769230769231,0.0,9.08734693877551,10.0,24.0,5.01925925925926,26.0,3.0,0.0,1.0,4.0,1.0,6.0,4.02588,0.0,11.0,54.5,0.0,17.0,122.0,93.528,319.689992904663
-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%29,0.0,25.0,20.3136,0.24,1.0,8.5895061728395,13.0,24.0,6.0464009518144,25.0,4.0,0.0,1.0,5.0,4.0,6.0,3.0633,0.0,14.0,71.48,0.0,12.0,122.0,76.5485,350.614990234375
-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%29,1.0,13.0,11.0769230769231,0.153846153846154,1.0,5.0242214532872,7.0,13.0,3.32409972299169,13.0,2.0,0.0,0.0,2.0,2.0,2.0,3.9914,1.0,8.0,32.59,1.0,6.0,60.0,56.4768,209.010994911194
-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%2C1-3H3,0.0,30.0,25.2622222222222,0.3,0.0,12.1427721594289,13.0,29.0,7.5712,30.0,6.0,0.0,0.0,6.0,3.0,9.0,4.1697,0.0,14.0,69.48,0.0,12.0,142.0,100.448,389.223989486694
-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%29,2.0,15.0,13.0666666666667,0.266666666666667,2.0,6.55401662049861,9.0,15.0,3.8109640831758,15.0,3.0,0.0,1.0,3.0,0.0,4.0,1.6869,2.0,10.0,61.27,0.0,6.0,68.0,59.7055,190.140995979309
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,18.0,19.0,0.666666666666667,0.0,9.8336483931947,9.0,19.0,8.0,18.0,8.0,0.0,0.0,8.0,0.0,12.0,6.3065,0.0,10.0,171.32,0.0,0.0,82.0,95.575,362.311002731323
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,15.0,16.0,0.4,0.0,7.35,7.0,16.0,5.77777777777778,15.0,3.0,0.0,0.0,3.0,3.0,6.0,4.8439,0.0,8.0,45.61,0.0,0.0,70.0,74.55,288.541995048523
-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,0.0,22.0,14.9173553719008,0.0909090909090909,0.0,6.84,10.0,20.0,3.4425,22.0,4.0,0.0,1.0,4.0,2.0,2.0,3.9074,0.0,11.0,51.56,0.0,18.0,104.0,78.514,295.087993621826
-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%29,1.0,23.0,21.0434782608696,0.260869565217391,0.0,7.92,7.0,23.0,4.98866213151927,23.0,8.0,0.0,0.0,4.0,0.0,6.0,3.9008,0.0,8.0,163.42,0.0,6.0,116.0,88.2544,328.220994949341
-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%2C1-2H3,0.0,28.0,20.7270408163265,0.25,0.0,9.0,14.0,26.0,5.09342560553633,28.0,3.0,0.0,0.0,3.0,2.0,7.0,6.1133,3.0,15.0,35.53,0.0,12.0,136.0,103.304,371.133990287781
-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%2C1-3H3,1.0,22.0,17.3553719008264,0.272727272727273,1.0,7.05078125,10.0,21.0,4.73338203067933,22.0,3.0,0.0,1.0,4.0,1.0,6.0,3.3415,3.0,11.0,50.94,1.0,11.0,108.0,84.1998,285.648993492126
-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%2C6H2,0.0,21.0,13.9591836734694,0.142857142857143,0.0,5.78,8.0,19.0,2.88,21.0,4.0,0.0,2.0,5.0,2.0,3.0,2.4847,0.0,9.0,49.17,0.0,11.0,102.0,70.066,289.056993484497
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,17.0,15.0588235294118,0.294117647058824,0.0,6.25,8.0,17.0,4.0,17.0,6.0,0.0,0.0,4.0,0.0,5.0,3.9731,0.0,9.0,115.41,0.0,6.0,82.0,69.158,265.141997337341
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,14.0,12.0714285714286,0.357142857142857,0.0,6.47750865051903,7.0,14.0,3.59183673469388,14.0,3.0,0.0,0.0,3.0,0.0,5.0,3.5141,3.0,8.0,45.61,0.0,0.0,62.0,62.781,194.193997383118
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,0.0,0.0,1.33333333333333,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,0.0,2.1425,0.0,2.0,0.0,0.0,0.0,12.0,24.421,162.820997238159
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,11.0,9.09090909090909,0.0909090909090909,0.0,3.1640625,4.0,11.0,2.5,11.0,1.0,0.0,1.0,1.0,4.0,1.0,3.5617,0.0,5.0,12.89,0.0,6.0,54.0,48.484,227.884994506836
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,20.0,21.0,0.5,0.0,11.552,13.0,21.0,9.58579881656805,20.0,11.0,0.0,0.0,11.0,0.0,10.0,3.0792,0.0,14.0,159.7,0.0,0.0,90.0,89.327,336.334999084473
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,1.0,11.0,9.09090909090909,0.181818181818182,1.0,4.13265306122449,5.0,11.0,2.21453287197232,11.0,3.0,0.0,0.0,3.0,0.0,2.0,1.1788,0.0,6.0,46.53,0.0,6.0,50.0,39.4463,144.08499622345
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,0.0,0.0,1.33333333333333,1.0,4.0,0.0,3.0,0.0,0.0,0.0,0.0,3.0,0.0,1.9864,0.0,2.0,0.0,0.0,0.0,12.0,21.347,118.369997024536
-InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,2.0,20.0,15.39,0.15,1.0,6.18549346016647,9.0,19.0,4.23140495867769,20.0,6.0,0.0,1.0,6.0,0.0,3.0,2.5572,0.0,10.0,106.35,0.0,12.0,98.0,73.2131,264.224996566772
-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%2C1-4H3,0.0,25.0,23.04,0.32,0.0,9.27392257121987,7.0,25.0,5.48960302457467,25.0,5.0,0.0,1.0,5.0,5.0,8.0,5.2429,2.0,8.0,97.63,0.0,6.0,124.0,88.429,385.293992996216
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,12.0,10.0833333333333,0.0,0.0,3.39506172839506,4.0,12.0,1.5625,12.0,0.0,0.0,0.0,0.0,6.0,0.0,3.6444,0.0,5.0,0.0,0.0,0.0,60.0,57.846,284.783992767334
-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%29,1.0,25.0,17.8112,0.12,1.0,7.92,12.0,23.0,4.15879017013232,25.0,5.0,1.0,1.0,5.0,1.0,3.0,5.123,3.0,13.0,78.2,1.0,6.0,120.0,93.198,331.718994140625
-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%29,2.0,13.0,14.0,0.307692307692308,2.0,8.32,8.0,14.0,6.1875,13.0,7.0,1.0,0.0,7.0,0.0,4.0,0.40278,0.0,9.0,110.56,2.0,0.0,56.0,50.7256,188.101996421814
-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%2C1-2H3,2.0,18.0,13.4320987654321,0.111111111111111,2.0,5.32544378698225,9.0,17.0,3.0625,18.0,2.0,0.0,0.0,2.0,0.0,2.0,3.4237,0.0,10.0,40.46,0.0,12.0,88.0,68.3416,212.162994384766
-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%29,2.0,15.0,13.0666666666667,0.133333333333333,2.0,5.915,7.0,15.0,5.04,15.0,3.0,0.0,1.0,3.0,1.0,2.0,1.0094,0.0,8.0,69.19,0.0,6.0,70.0,59.3464,213.586996078491
-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%2C1-2H3,0.0,30.0,22.68,0.233333333333333,0.0,9.87128177393186,14.0,28.0,5.3890306122449,30.0,4.0,0.0,0.0,4.0,2.0,7.0,6.49018,3.0,15.0,59.32,0.0,12.0,146.0,114.102,486.053990364075
-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%2C1-2H3,1.0,24.0,22.0416666666667,0.333333333333333,0.0,9.08734693877551,8.0,24.0,5.25,24.0,6.0,0.0,0.0,2.0,3.0,8.0,4.7768,2.0,9.0,120.9,0.0,6.0,118.0,86.2954,333.160991668701
-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%2C1-2H3,0.0,20.0,15.39,0.25,0.0,6.18549346016647,8.0,19.0,3.02958579881657,20.0,7.0,0.0,1.0,7.0,0.0,5.0,3.0791,0.0,9.0,123.04,0.0,6.0,98.0,75.7092,305.231998443604
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.0,8.0,6.125,0.0,1.0,2.52,4.0,8.0,1.8,8.0,2.0,0.0,0.0,2.0,0.0,0.0,0.9744,0.0,5.0,46.25,0.0,6.0,36.0,32.5192,102.071997642517
-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%2C1H3,0.0,18.0,13.4320987654321,0.222222222222222,0.0,5.76,8.0,17.0,2.87970615243343,18.0,3.0,0.0,1.0,5.0,1.0,4.0,2.2795,0.0,9.0,76.54,0.0,10.0,86.0,67.728,261.644995689392
-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%2C1-3H3,0.0,21.0,16.3718820861678,0.238095238095238,0.0,7.31985731272295,7.0,20.0,3.62130177514793,21.0,6.0,0.0,1.0,6.0,0.0,5.0,1.5879,0.0,8.0,59.08,0.0,6.0,100.0,71.1122,260.163993835449
-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%29,2.0,20.0,15.39,0.1,2.0,6.18549346016647,9.0,19.0,3.36596055514974,20.0,3.0,0.0,0.0,3.0,2.0,2.0,5.2574,6.0,10.0,52.82,1.0,6.0,98.0,79.0426,285.064992904663
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,4.0,9.0,1.70414201183432,9.0,1.0,0.0,0.0,1.0,0.0,0.0,2.009,0.0,5.0,20.23,0.0,6.0,42.0,37.5808,112.086997032166
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,2.0,18.0,11.1111111111111,0.0,0.0,4.3491124260355,7.0,16.0,2.20415224913495,18.0,3.0,0.0,1.0,3.0,0.0,0.0,2.5524,0.0,8.0,64.93,0.0,16.0,88.0,68.0738,198.163995742798
-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%29,1.0,14.0,12.0714285714286,0.285714285714286,1.0,5.77777777777778,8.0,14.0,3.96,14.0,4.0,0.0,0.0,4.0,1.0,4.0,2.4742,0.0,9.0,41.57,0.0,6.0,64.0,57.9327,248.014995574951
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,12.0,10.0833333333333,0.166666666666667,0.0,4.296875,5.0,12.0,3.515625,12.0,4.0,0.0,1.0,4.0,0.0,2.0,1.047,0.0,6.0,44.76,0.0,0.0,56.0,41.265,160.083995819092
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,8.0,6.125,0.0,0.0,2.08264462809917,3.0,8.0,1.8,8.0,0.0,1.0,1.0,0.0,0.0,0.0,1.2055,1.0,4.0,0.0,0.0,0.0,38.0,35.0522,98.0839977264404
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,5.0,6.0,0.2,0.0,2.22222222222222,2.0,6.0,3.0,5.0,0.0,0.0,0.0,0.0,4.0,1.0,2.5938,0.0,3.0,0.0,0.0,0.0,22.0,30.988,165.833995819092
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0,9.0,10.0,0.333333333333333,1.0,5.76,6.0,10.0,5.53086419753086,9.0,5.0,0.0,0.0,5.0,0.0,3.0,1.2432,0.0,7.0,79.48,1.0,0.0,38.0,43.6968,152.13399887085
-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%2C1-3H3,1.0,21.0,16.3718820861678,0.238095238095238,1.0,6.84,8.0,20.0,4.49632653061224,21.0,4.0,0.0,1.0,5.0,1.0,5.0,2.9161,3.0,9.0,60.17,1.0,11.0,102.0,76.6008,277.625993728638
-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%2C1-2H3,0.0,30.0,22.68,0.233333333333333,0.0,9.87128177393186,14.0,28.0,5.3890306122449,30.0,4.0,0.0,0.0,4.0,2.0,7.0,6.17798,3.0,15.0,59.32,0.0,12.0,146.0,107.954,397.151989936829
-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%2C1-2H3,0.0,20.0,15.39,0.25,0.0,6.63520408163265,9.0,19.0,3.55555555555556,20.0,7.0,0.0,1.0,8.0,0.0,5.0,2.6501,0.0,10.0,133.44,0.0,11.0,96.0,79.918,305.235999107361
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,13.0,14.0,0.538461538461538,0.0,7.3125,6.0,14.0,7.04,13.0,3.0,0.0,0.0,3.0,0.0,7.0,3.4735,4.0,7.0,45.61,0.0,0.0,58.0,64.777,194.193997383118
-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%2C1-3H3,0.0,27.0,22.2908093278464,0.259259259259259,0.0,9.0,7.0,26.0,5.09342560553633,27.0,5.0,0.0,2.0,5.0,5.0,7.0,3.9521,2.0,8.0,76.85,0.0,6.0,134.0,85.1307,379.24499130249
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,15.0,13.0666666666667,0.2,0.0,5.36507936507936,5.0,15.0,3.5,15.0,6.0,0.0,0.0,0.0,0.0,3.0,2.9808,0.0,6.0,137.46,0.0,6.0,72.0,52.908,210.080995559692
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,10.0,11.0,0.4,0.0,4.79289940828402,5.0,11.0,4.44444444444444,10.0,4.0,0.0,0.0,4.0,2.0,4.0,2.6804,0.0,6.0,54.57,0.0,0.0,46.0,42.4985,213.919996261597
-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%29,2.0,37.0,29.554419284149,0.216216216216216,2.0,12.6975308641975,15.0,35.0,10.0017236426314,37.0,4.0,2.0,1.0,4.0,6.0,8.0,6.14620000000001,2.0,16.0,48.78,0.0,12.0,182.0,120.2498,470.290987014771
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,6.0,1.0,0.0,0.0,0.0833333333333333,0.0,4.0,0.00694444444444444,6.0,4.0,0.0,3.0,0.0,0.0,0.0,3.4448,0.0,1.0,54.36,0.0,0.0,36.0,27.68,123.896003723145
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,5.0,0.25,0.0,4.0,3.0,5.0,4.0,4.0,0.0,0.0,0.0,0.0,2.0,1.0,1.9777,0.0,4.0,0.0,0.0,0.0,14.0,25.713,106.938997268677
-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%29,3.0,70.0,51.84,0.114285714285714,3.0,21.9657142857143,22.0,64.0,11.4667709912465,70.0,15.0,0.0,6.0,15.0,0.0,8.0,5.9714,4.0,23.0,182.42,3.0,0.0,350.0,236.2074,826.531978607178
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,16.0,14.0625,0.1875,0.0,5.55765595463138,5.0,16.0,3.25,16.0,6.0,0.0,0.0,0.0,0.0,3.0,3.2892,0.0,6.0,137.46,0.0,6.0,78.0,57.645,222.091995239258
-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%2C1-4H3,0.0,22.0,20.0454545454545,0.409090909090909,0.0,10.7142857142857,12.0,22.0,6.57439446366782,22.0,5.0,0.0,0.0,5.0,0.0,9.0,3.8751,3.0,13.0,81.03,0.0,0.0,100.0,92.408,298.257994651794
-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%2C1-7H3,0.0,21.0,22.0,0.523809523809524,0.0,11.522633744856,14.0,22.0,13.1944444444444,21.0,3.0,0.0,0.0,3.0,0.0,11.0,5.062,4.0,15.0,35.53,0.0,0.0,96.0,92.845,276.205992698669
-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%29,1.0,13.0,11.0769230769231,0.230769230769231,1.0,5.0242214532872,7.0,13.0,3.7037037037037,13.0,3.0,0.0,0.0,3.0,1.0,3.0,2.4335,0.0,8.0,32.34,0.0,6.0,60.0,54.1577,187.564995765686
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,3.0,0.0,0.0,2.0,1.0,3.0,0.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.4215,0.0,2.0,0.0,0.0,0.0,6.0,16.573,82.9169979095459
-InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,19.0,17.0526315789474,0.263157894736842,0.0,7.1358024691358,8.0,19.0,4.23140495867769,19.0,4.0,0.0,0.0,4.0,4.0,5.0,5.6015,0.0,9.0,54.57,0.0,6.0,92.0,78.0115,356.89199256897
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,9.0,7.11111111111111,0.0,1.0,2.72222222222222,3.0,9.0,1.46938775510204,9.0,1.0,0.0,0.0,1.0,0.0,0.0,2.009,0.0,4.0,20.23,0.0,6.0,42.0,37.5808,112.086997032166
-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%2C1-5H3,0.0,23.0,18.3402646502836,0.173913043478261,0.0,6.85714285714286,9.0,22.0,4.30839002267574,23.0,3.0,0.0,1.0,5.0,2.0,4.0,4.217,0.0,10.0,57.26,0.0,11.0,116.0,86.584,327.081992149353
-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%2C22H2,1.0,27.0,22.2908093278464,0.148148148148148,0.0,7.78799351000541,10.0,26.0,4.54320987654321,27.0,4.0,0.0,1.0,5.0,8.0,4.0,5.14488,0.0,11.0,103.91,0.0,11.0,140.0,80.3119,433.119990348816
-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%29,2.0,33.0,28.2387511478421,0.242424242424242,2.0,11.6201582673886,16.0,32.0,8.62809917355372,33.0,6.0,1.0,0.0,6.0,9.0,8.0,5.9721,0.0,17.0,83.64,2.0,12.0,164.0,94.3106,483.633985519409
-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%29,7.0,24.0,25.0,0.833333333333333,4.0,20.3136,21.0,25.0,24.0,24.0,6.0,5.0,0.0,6.0,0.0,20.0,1.1972,8.0,22.0,140.41,0.0,0.0,98.0,109.031,314.246994018555
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,1.0,8.0,6.125,0.0,1.0,3.11111111111111,3.0,8.0,2.22222222222222,8.0,2.0,0.0,1.0,2.0,0.0,0.0,0.9525,2.0,4.0,32.59,1.0,0.0,34.0,30.59,102.071997642517
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,16.0,14.0625,0.25,0.0,5.55765595463138,7.0,16.0,3.49519890260631,16.0,5.0,0.0,1.0,5.0,3.0,4.0,4.5885,0.0,8.0,82.48,0.0,6.0,78.0,68.424,315.480996131897
-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%2C1-2H3,1.0,24.0,19.3263888888889,0.166666666666667,1.0,7.08692476260044,9.0,23.0,4.34567901234568,24.0,5.0,0.0,1.0,7.0,4.0,4.0,3.4966,0.0,10.0,94.37,0.0,11.0,122.0,82.3447,377.114993095398
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,12.0,10.0833333333333,0.0,0.0,2.75,4.0,12.0,1.70132325141777,12.0,4.0,0.0,1.0,4.0,0.0,0.0,2.2426,0.0,5.0,85.04,0.0,0.0,64.0,46.036,200.195999145508
-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%29,1.0,14.0,12.0714285714286,0.214285714285714,1.0,5.77777777777778,7.0,14.0,4.88888888888889,14.0,3.0,0.0,0.0,3.0,1.0,3.0,3.3105,0.0,8.0,41.82,1.0,6.0,64.0,57.3968,201.567995071411
-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%2C1-2H3,0.0,16.0,14.0625,0.375,0.0,7.35,9.0,16.0,4.81663516068053,16.0,3.0,0.0,0.0,3.0,1.0,6.0,4.035,0.0,10.0,45.61,0.0,6.0,72.0,71.064,241.657996177673
-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%2C1-2H3,0.0,20.0,18.05,0.45,0.0,9.8496,11.0,20.0,6.12,20.0,6.0,0.0,0.0,6.0,0.0,9.0,1.5832,0.0,12.0,78.9,0.0,6.0,90.0,69.314,264.147993087769
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,15.0,13.0666666666667,0.2,0.0,5.36507936507936,5.0,15.0,3.5,15.0,9.0,0.0,1.0,3.0,0.0,3.0,-0.2631,0.0,6.0,147.18,0.0,0.0,72.0,40.9446,216.068996429443
-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%29,1.0,16.0,9.2421875,0.0625,1.0,3.86776859504132,6.0,14.0,1.76,16.0,2.0,0.0,2.0,3.0,0.0,1.0,2.6864,0.0,7.0,69.81,0.0,15.0,76.0,57.2017,194.197998046875
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.0,13.0,14.0,0.384615384615385,1.0,7.3125,7.0,14.0,5.48096885813149,13.0,7.0,0.0,0.0,7.0,0.0,5.0,0.3115,0.0,8.0,99.79,1.0,0.0,58.0,56.7168,206.161997795105
-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%29,4.0,22.0,20.0454545454545,0.272727272727273,4.0,10.7142857142857,12.0,22.0,7.90842872008325,22.0,10.0,2.0,0.0,10.0,0.0,6.0,2.642,0.0,13.0,185.96,2.0,6.0,100.0,92.7496,328.28999710083
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,1.0,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,1.0,0.0,0.0,1.0,0.0,0.0,-0.1849,0.0,1.0,17.07,0.0,0.0,2.0,7.121,28.0099992752075
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,14.0,15.0,0.571428571428571,0.0,6.55401662049861,7.0,15.0,7.875,14.0,5.0,0.0,0.0,5.0,0.0,8.0,5.1569,0.0,8.0,110.96,0.0,0.0,66.0,77.565,267.272001266479
-InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0,26.0,24.0384615384615,0.461538461538462,0.0,13.2231404958678,15.0,26.0,8.71005917159763,26.0,6.0,0.0,0.0,2.0,0.0,12.0,5.9339,6.0,16.0,117.94,0.0,6.0,118.0,101.615,340.205991744995
-InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,8.0,37.0,27.0460189919649,0.027027027027027,7.0,8.79084287200832,10.0,34.0,3.51734072022161,37.0,10.0,1.0,0.0,10.0,1.0,1.0,-2.1639,0.0,11.0,203.05,5.0,6.0,198.0,117.7689,471.699988365173
\ No newline at end of file
+SMILES,HBD2,HeavyBonds,KierShape1,KierShape2,NumberOfAtoms,KierShape3,NumberOfBonds,HBA1,LogP,BasicGroups,GraphShapeCoefficient,HBA2,NumberOfHal,AliphaticOHGroups,HydrophobicGroups,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,HeteroCycles,MolecularWeight,TopologicalDiameter,AromaticBonds,MolarRefractivity,HBD1,PolarSurfaceArea
+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%2C4-6H2,0.0,22.0,14.9173553719008,6.01171875,20.0,3.12244897959184,22.0,3.0,3.6642,0.0,8.0,4.0,3.0,0.0,0.0,3.0,108.0,0.136363636363636,2.0,364.972992897034,9.0,11.0,81.446,0.0,39.94
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,15.0,10.5155555555556,4.68,14.0,2.75,15.0,2.0,2.1044,0.0,8.0,2.0,0.0,0.0,0.0,0.0,70.0,0.0,2.0,172.14599609375,9.0,0.0,54.6724,0.0,6.48
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,1.0,21.0,16.3718820861678,6.01171875,20.0,3.27662105889352,21.0,1.0,5.5995,0.0,9.0,1.0,5.0,1.0,0.0,3.0,106.0,0.142857142857143,0.0,361.417990684509,10.0,12.0,86.1928,1.0,20.23
+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%29,3.0,32.0,27.24609375,15.0089232599643,31.0,10.2083333333333,32.0,11.0,4.1805,2.0,13.0,11.0,0.0,3.0,0.0,10.0,146.0,0.3125,0.0,424.308992385864,14.0,12.0,119.8474,3.0,163.12
+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%2C3-4H2,0.0,19.0,14.409972299169,5.17479191438763,18.0,2.65927977839335,19.0,4.0,3.4588,0.0,7.0,4.0,4.0,0.0,0.0,3.0,96.0,0.157894736842105,1.0,339.993993759155,8.0,0.0,72.5092,0.0,62.68
+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%29,2.0,13.0,11.0769230769231,5.671875,13.0,3.7037037037037,13.0,3.0,0.2324,0.0,7.0,3.0,1.0,0.0,0.0,2.0,58.0,0.153846153846154,1.0,189.56499671936,8.0,6.0,50.1564,2.0,69.19
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,1.0,13.0,11.0769230769231,5.0242214532872,13.0,3.7037037037037,13.0,2.0,1.1221,0.0,7.0,3.0,2.0,0.0,0.0,3.0,60.0,0.230769230769231,0.0,214.99099445343,8.0,6.0,47.6505,0.0,49.36
+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%2C1H3,0.0,26.0,18.7810650887574,6.622248661511,24.0,3.75887573964497,26.0,4.0,4.2861,0.0,9.0,5.0,3.0,0.0,0.0,5.0,134.0,0.192307692307692,1.0,347.228992462158,10.0,11.0,76.5085,0.0,85.62
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,0.0,29.0,24.2711058263971,9.87128177393186,28.0,5.79561042524005,29.0,5.0,6.3872,0.0,10.0,1.0,5.0,0.0,0.0,7.0,144.0,0.241379310344828,0.0,409.637989044189,11.0,12.0,97.222,0.0,94.88
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,11.0,9.09090909090909,4.79289940828402,11.0,2.84444444444444,11.0,1.0,2.7283,0.0,7.0,1.0,0.0,0.0,0.0,2.0,48.0,0.181818181818182,0.0,136.108996391296,8.0,6.0,47.702,0.0,9.23
+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%2C1-4H3,0.0,28.0,26.0357142857143,15.7889273356401,28.0,10.0535395597858,28.0,4.0,6.43300000000001,0.0,16.0,4.0,0.0,0.0,12.0,16.0,124.0,0.571428571428571,0.0,352.259990692139,17.0,6.0,113.619,0.0,52.6
+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%2C1H3,0.0,24.0,19.3263888888889,7.92,23.0,4.15879017013232,24.0,2.0,5.45548,0.0,9.0,3.0,5.0,0.0,0.0,5.0,118.0,0.208333333333333,1.0,396.528990745544,10.0,11.0,83.921,0.0,37.95
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,6.0,7.0,1.85185185185185,7.0,2.66666666666667,6.0,2.0,1.5911,0.0,2.0,2.0,3.0,2.0,0.0,1.0,30.0,0.166666666666667,0.0,162.378995895386,3.0,0.0,27.4046,2.0,40.46
+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%29,2.0,27.0,22.2908093278464,10.518626734843,26.0,6.84297520661157,27.0,9.0,2.0237,1.0,13.0,9.0,1.0,1.0,0.0,7.0,128.0,0.259259259259259,1.0,385.703993797302,14.0,12.0,93.1855,2.0,147.5
+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%2C11-15H2,1.0,26.0,18.7810650887574,9.62975778546713,24.0,5.76190476190476,26.0,3.0,3.2229,1.0,15.0,3.0,1.0,0.0,0.0,6.0,120.0,0.230769230769231,2.0,305.226992607117,16.0,12.0,88.3976,1.0,37.64
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,18.0,16.0555555555556,7.55555555555556,18.0,5.26748971193416,18.0,6.0,4.4449,0.0,9.0,4.0,0.0,0.0,0.0,7.0,84.0,0.388888888888889,0.0,277.152997016907,10.0,6.0,73.655,0.0,115.41
+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%2C1-3H3,0.0,28.0,23.280612244898,8.02469135802469,27.0,4.30221200804367,28.0,2.0,5.5518,0.0,12.0,2.0,8.0,0.0,3.0,6.0,146.0,0.214285714285714,0.0,404.623987197876,13.0,6.0,81.559,0.0,26.3
+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%29,1.0,21.0,13.9591836734694,5.080078125,19.0,2.27555555555556,21.0,2.0,1.0113,0.0,6.0,4.0,1.0,0.0,0.0,1.0,106.0,0.0476190476190476,2.0,249.155993461609,7.0,11.0,66.215,0.0,62.13
+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%29,2.0,20.0,15.39,5.78,19.0,2.88,20.0,5.0,-0.499399999999999,1.0,7.0,6.0,0.0,0.0,2.0,3.0,100.0,0.15,2.0,246.160994529724,8.0,6.0,61.8141,1.0,94.48
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,15.0,8.32,3.0,13.0,1.171875,15.0,2.0,2.2524,0.0,5.0,4.0,0.0,0.0,0.0,0.0,74.0,0.0,2.0,182.18699836731,6.0,14.0,53.107,0.0,58.43
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,5.0,6.0,3.2,6.0,3.0,5.0,4.0,0.9366,0.0,3.0,3.0,0.0,0.0,0.0,2.0,20.0,0.4,0.0,102.992999076843,4.0,0.0,21.6245,0.0,69.67
+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%2C1H3,1.0,22.0,17.3553719008264,7.51300728407908,21.0,3.85484830458061,22.0,3.0,3.7924,0.0,9.0,3.0,2.0,1.0,0.0,5.0,106.0,0.227272727272727,0.0,311.078991889954,10.0,12.0,82.5358,1.0,46.53
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,14.0,9.55102040816327,4.48148148148148,13.0,2.26843100189036,14.0,1.0,3.0592,0.0,6.0,1.0,0.0,0.0,0.0,1.0,64.0,0.0714285714285714,0.0,160.130995750427,7.0,12.0,53.5428,1.0,20.23
+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%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.27272727272727,14.0,3.0,2.5344,0.0,7.0,3.0,0.0,1.0,0.0,2.0,66.0,0.142857142857143,0.0,178.125995635986,8.0,6.0,57.2688,1.0,41.82
+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%29,1.0,15.0,13.0666666666667,4.88842975206612,15.0,3.2256,15.0,5.0,1.8156,1.0,7.0,6.0,0.0,1.0,0.0,3.0,74.0,0.2,1.0,212.192997932434,8.0,5.0,62.9998,1.0,89.85
+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%29,1.0,15.0,13.0666666666667,5.915,15.0,3.5,15.0,4.0,2.9479,0.0,8.0,4.0,0.0,1.0,0.0,3.0,70.0,0.2,0.0,210.19299697876,9.0,6.0,64.3128,1.0,67.12
+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%29,1.0,28.0,23.280612244898,9.66686496133254,27.0,5.9904,28.0,5.0,4.7809,0.0,11.0,5.0,0.0,1.0,0.0,6.0,138.0,0.214285714285714,0.0,340.252991676331,12.0,12.0,108.7353,1.0,62.13
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.0,9.0,7.11111111111111,2.72222222222222,9.0,1.70414201183432,9.0,3.0,0.5566,0.0,4.0,3.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,116.078997612,5.0,6.0,36.9316,3.0,72.27
+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%2C1-3H3,0.0,21.0,16.3718820861678,6.84,20.0,4.49632653061224,21.0,4.0,3.1243,0.0,8.0,5.0,1.0,0.0,3.0,5.0,102.0,0.238095238095238,1.0,277.625993728638,9.0,11.0,75.601,0.0,57.01
+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%2C5-6H2,0.0,20.0,15.39,5.78,19.0,3.19113573407202,20.0,2.0,3.5794,0.0,8.0,2.0,5.0,0.0,0.0,3.0,100.0,0.15,1.0,302.037991523743,9.0,6.0,64.4482,0.0,20.31
+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%29,1.0,15.0,13.0666666666667,5.36507936507936,15.0,3.8109640831758,15.0,6.0,1.5987,0.0,8.0,6.0,0.0,1.0,0.0,3.0,72.0,0.2,0.0,220.16499710083,9.0,6.0,55.1572,2.0,110.36
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,1.0,28.0,20.7270408163265,9.0,26.0,4.54320987654321,28.0,5.0,3.94878,0.0,12.0,6.0,3.0,0.0,0.0,3.0,136.0,0.107142857142857,1.0,398.571990966797,13.0,18.0,98.2218,1.0,91.8
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,2.0,9.0,7.11111111111111,3.2396694214876,9.0,2.0,9.0,4.0,0.36,0.0,4.0,4.0,0.0,1.0,0.0,1.0,40.0,0.111111111111111,1.0,118.074997901917,5.0,6.0,31.4895,2.0,69.86
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,1.0,13.0,14.0,6.47750865051903,14.0,5.48096885813149,13.0,6.0,1.894,0.0,7.0,6.0,0.0,1.0,0.0,5.0,60.0,0.384615384615385,0.0,209.052996635437,8.0,0.0,52.4543,1.0,87.16
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.0,5.0,6.0,2.22222222222222,6.0,3.0,5.0,1.0,-0.6876,0.0,2.0,2.0,0.0,0.0,0.0,1.0,22.0,0.2,0.0,80.0419979095459,3.0,0.0,20.5075,0.0,40.13
+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%2C1H3,1.0,31.0,21.2403746097815,9.42768595041322,28.0,4.85492674518816,31.0,6.0,4.6379,0.0,15.0,6.0,0.0,0.0,0.0,5.0,150.0,0.161290322580645,1.0,356.251991271973,16.0,18.0,101.4819,1.0,67.87
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,0.0,32.0,27.24609375,11.9234404536862,31.0,7.77520661157025,32.0,7.0,5.6909,0.0,14.0,5.0,4.0,0.0,0.0,10.0,156.0,0.3125,0.0,446.655987739563,15.0,12.0,103.3025,0.0,107.65
+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%2C1-4H3,0.0,18.0,19.0,9.8336483931947,19.0,7.3728,18.0,8.0,2.7724,0.0,8.0,8.0,0.0,0.0,0.0,11.0,82.0,0.611111111111111,0.0,311.21199798584,9.0,0.0,77.791,0.0,138.26
+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%2C1-2H3,0.0,39.0,28.9940828402367,11.6230968112611,36.0,6.11248197404262,39.0,10.0,3.4668,0.0,15.0,10.0,4.0,0.0,0.0,9.0,196.0,0.230769230769231,1.0,510.702986717224,16.0,12.0,112.6074,0.0,106.97
+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%29,1.0,28.0,23.280612244898,10.15625,27.0,5.9904,28.0,11.0,1.7951,1.0,12.0,11.0,0.0,1.0,0.0,7.0,136.0,0.25,1.0,378.26099395752,13.0,12.0,94.5943,1.0,152.55
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,14.0,12.0714285714286,5.77777777777778,14.0,3.27272727272727,14.0,2.0,2.6668,0.0,6.0,2.0,1.0,0.0,0.0,4.0,64.0,0.285714285714286,0.0,197.579995155334,7.0,6.0,59.784,0.0,20.31
+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%29,1.0,13.0,11.0769230769231,5.0242214532872,13.0,3.7037037037037,13.0,2.0,0.7771,0.0,7.0,3.0,1.0,0.0,0.0,3.0,60.0,0.230769230769231,0.0,191.548995018005,8.0,6.0,47.3775,0.0,49.36
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,1.0,12.0,10.0833333333333,4.296875,12.0,2.25,12.0,4.0,0.6152,0.0,5.0,3.0,0.0,1.0,0.0,3.0,56.0,0.25,1.0,162.083996772766,6.0,5.0,42.8718,1.0,83.87
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,1.0,14.0,9.55102040816327,5.0242214532872,13.0,3.0,14.0,1.0,3.4302,0.0,7.0,0.0,0.0,0.0,0.0,2.0,62.0,0.142857142857143,0.0,158.138996124268,8.0,12.0,56.1667,1.0,12.03
+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%2C1-2H3,1.0,23.0,18.3402646502836,7.26643598615917,22.0,4.52111838191553,23.0,4.0,3.2671,0.0,10.0,4.0,3.0,1.0,2.0,5.0,114.0,0.217391304347826,1.0,297.170991897583,11.0,12.0,72.9938,1.0,55.24
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,0.0,32.0,27.24609375,11.9234404536862,31.0,7.77520661157025,32.0,7.0,5.6909,0.0,15.0,5.0,4.0,0.0,0.0,10.0,156.0,0.3125,0.0,446.655987739563,16.0,12.0,103.3025,0.0,107.65
+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%29,1.0,20.0,18.05,9.10650887573964,20.0,5.05785123966942,20.0,4.0,3.3171,0.0,7.0,4.0,1.0,1.0,0.0,7.0,92.0,0.35,0.0,275.629993438721,8.0,6.0,84.0088,1.0,52.9
+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%2C1-6H3,1.0,23.0,18.3402646502836,7.71349862258953,22.0,5.8641975308642,23.0,1.0,4.424,1.0,11.0,1.0,0.0,0.0,1.0,5.0,112.0,0.217391304347826,1.0,270.225993156433,12.0,6.0,93.2019,1.0,13.67
+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%29,2.0,16.0,14.0625,6.07438016528926,16.0,4.81663516068053,16.0,5.0,1.09278,0.0,8.0,5.0,1.0,0.0,0.0,3.0,76.0,0.1875,1.0,227.593996047974,9.0,6.0,60.8114,2.0,89.75
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,13.0,14.0,8.32,14.0,7.04,13.0,5.0,4.4208,0.0,8.0,5.0,0.0,0.0,0.0,9.0,56.0,0.692307692307692,0.0,255.261001586914,9.0,0.0,73.22,0.0,110.96
+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%29,1.0,27.0,22.2908093278464,9.46745562130178,26.0,6.26086956521739,27.0,4.0,4.4515,0.0,12.0,4.0,0.0,0.0,0.0,7.0,132.0,0.259259259259259,0.0,324.253992080688,13.0,12.0,105.1247,1.0,49.41
+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%29,2.0,23.0,18.3402646502836,9.33333333333333,22.0,6.57439446366782,23.0,6.0,3.8114,0.0,12.0,6.0,0.0,2.0,0.0,5.0,106.0,0.217391304347826,0.0,284.18599319458,13.0,12.0,84.7056,2.0,83.64
+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%2C1H3,3.0,24.0,22.0416666666667,13.2366230677765,24.0,9.33333333333333,24.0,6.0,1.932,0.0,17.0,6.0,0.0,3.0,10.0,14.0,106.0,0.583333333333333,1.0,312.19199180603,18.0,0.0,90.5634,3.0,96.22
+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%2C1-5H3,0.0,19.0,17.0526315789474,7.69526627218935,19.0,4.79500520291363,19.0,7.0,3.1779,0.0,8.0,7.0,0.0,0.0,0.0,7.0,90.0,0.368421052631579,1.0,285.179997444153,9.0,6.0,79.487,0.0,98.61
+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%2C1-3H3,0.0,24.0,19.3263888888889,10.0957336108221,23.0,5.5,24.0,5.0,3.0975,0.0,10.0,5.0,0.0,0.0,0.0,7.0,110.0,0.291666666666667,0.0,294.200992584229,11.0,12.0,87.515,0.0,57.12
+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%2C1-4H3,0.0,18.0,16.0555555555556,7.55555555555556,18.0,4.89795918367347,18.0,7.0,2.9844,0.0,8.0,7.0,0.0,0.0,0.0,7.0,84.0,0.388888888888889,1.0,275.160997390747,9.0,6.0,71.736,0.0,104.6
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,2.0,12.0,13.0,8.59171597633136,13.0,9.91735537190083,12.0,3.0,-0.1384,1.0,9.0,3.0,0.0,1.0,1.0,7.0,50.0,0.583333333333333,0.0,168.110996246338,10.0,0.0,55.6025,2.0,46.26
+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%2C3-6H2,3.0,17.0,15.0588235294118,8.16326530612245,17.0,5.0176,17.0,6.0,0.8933,0.0,8.0,4.0,0.0,2.0,0.0,7.0,76.0,0.411764705882353,0.0,228.11899471283,9.0,6.0,63.4203,3.0,107.54
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,11.0,6.69421487603306,2.56,10.0,1.2409972299169,11.0,2.0,2.585,0.0,4.0,3.0,0.0,0.0,0.0,0.0,52.0,0.0,1.0,162.218000411987,5.0,10.0,46.872,1.0,79.93
+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%2C1-2H2,0.0,21.0,13.9591836734694,3.79985390796202,19.0,1.28,21.0,3.0,4.5555,0.0,6.0,3.0,6.0,0.0,0.0,0.0,116.0,0.0,1.0,400.88099193573,7.0,0.0,77.4985,0.0,54.74
+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%29,2.0,30.0,22.68,9.87128177393186,28.0,6.25,30.0,10.0,2.2538,1.0,13.0,10.0,0.0,1.0,0.0,7.0,146.0,0.233333333333333,2.0,388.275993347168,14.0,12.0,98.06,2.0,148.45
+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%2C1-4H3,0.0,25.0,20.3136,9.08734693877551,24.0,5.25,25.0,8.0,3.5413,0.0,12.0,9.0,0.0,0.0,0.0,9.0,120.0,0.36,2.0,353.210995674133,13.0,10.0,92.0715,0.0,126.08
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,1.0,11.0,12.0,5.61224489795918,12.0,6.25,11.0,5.0,1.6742,0.0,7.0,5.0,0.0,1.0,0.0,4.0,50.0,0.363636363636364,0.0,176.15599822998,8.0,0.0,53.1588,1.0,79.48
+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%2C1-4H3,1.0,18.0,13.4320987654321,4.59183673469388,17.0,2.56,18.0,6.0,1.0287,0.0,7.0,7.0,0.0,1.0,0.0,2.0,92.0,0.111111111111111,2.0,240.202997207642,8.0,5.0,59.7012,1.0,97.8
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.0,3.0,4.0,1.33333333333333,4.0,0.0,3.0,2.0,0.4892,0.0,1.0,3.0,1.0,0.0,0.0,0.0,12.0,0.0,0.0,127.90099811554,2.0,0.0,10.9865,0.0,57.2
+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%2C1-5H3,1.0,21.0,19.047619047619,7.51300728407908,21.0,5.0,21.0,5.0,5.0573,0.0,8.0,1.0,0.0,0.0,1.0,6.0,104.0,0.285714285714286,0.0,274.170993804932,9.0,6.0,86.1617,1.0,103.67
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,16.0,14.0625,6.07438016528926,16.0,3.76923076923077,16.0,7.0,2.172,0.0,8.0,9.0,0.0,0.0,0.0,6.0,76.0,0.375,1.0,291.251001358032,9.0,5.0,69.046,0.0,158.02
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,11.0,9.09090909090909,4.13265306122449,11.0,2.21453287197232,11.0,3.0,1.286,0.0,5.0,3.0,0.0,0.0,0.0,2.0,50.0,0.181818181818182,0.0,142.09299659729,6.0,6.0,43.9584,1.0,44.48
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.0,5.0,6.0,3.2,6.0,3.0,5.0,3.0,-1.6681,0.0,3.0,3.0,0.0,3.0,0.0,2.0,20.0,0.4,0.0,84.0299978256226,4.0,0.0,20.1784,3.0,60.69
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,14.0,9.55102040816327,4.48148148148148,13.0,2.47933884297521,14.0,0.0,4.007,0.0,6.0,0.0,1.0,0.0,0.0,1.0,64.0,0.0714285714285714,0.0,179.584995269775,7.0,12.0,56.888,0.0,0.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,1.0,9.0,7.11111111111111,2.72222222222222,9.0,1.70414201183432,9.0,3.0,0.8867,1.0,4.0,3.0,0.0,0.0,0.0,0.0,42.0,0.0,1.0,152.203001022339,5.0,0.0,41.9721,1.0,65.07
+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%2C1-2H3,0.0,35.0,27.585306122449,13.921231326392,33.0,8.56123662306778,35.0,5.0,6.62798000000001,0.0,17.0,5.0,2.0,0.0,2.0,10.0,164.0,0.285714285714286,0.0,428.28498840332,18.0,18.0,118.057,0.0,68.55
+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%29,1.0,25.0,17.8112,8.90909090909091,23.0,5.23497917906008,25.0,3.0,5.3303,1.0,11.0,3.0,1.0,1.0,2.0,5.0,116.0,0.2,0.0,307.67499256134,12.0,12.0,95.4168,1.0,35.83
+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%2C1-3H3,0.0,31.0,23.6586888657648,9.24038026256225,29.0,5.08680462241333,31.0,2.0,6.66240000000001,0.0,14.0,2.0,4.0,0.0,3.0,7.0,156.0,0.225806451612903,0.0,400.697988510132,15.0,12.0,107.163,0.0,26.3
+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%29,1.0,16.0,11.484375,4.47258979206049,15.0,2.24,16.0,2.0,1.9051,0.0,6.0,3.0,2.0,0.0,0.0,1.0,78.0,0.0625,1.0,237.020994186401,7.0,11.0,56.78,0.0,53.02
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,16.0,14.0625,5.55765595463138,16.0,3.49519890260631,16.0,4.0,5.1935,0.0,7.0,4.0,3.0,0.0,0.0,4.0,78.0,0.25,0.0,313.48499584198,8.0,6.0,70.629,0.0,69.59
+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%2C1-3H3,0.0,19.0,17.0526315789474,6.18549346016647,19.0,4.79500520291363,19.0,5.0,4.3952,0.0,7.0,5.0,3.0,0.0,0.0,5.0,96.0,0.263157894736842,0.0,334.159996032715,8.0,6.0,79.445,0.0,74.3
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,13.0,8.59171597633136,4.296875,12.0,2.25,13.0,0.0,3.3536,0.0,6.0,0.0,0.0,0.0,0.0,1.0,58.0,0.0769230769230769,0.0,144.131996154785,7.0,12.0,51.878,0.0,0.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.0,20.0,15.39,5.78,19.0,3.19113573407202,20.0,2.0,6.2138,0.0,9.0,2.0,4.0,0.0,0.0,2.0,100.0,0.1,0.0,350.008993148804,10.0,12.0,78.42,0.0,42.52
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3.0,6.0,4.16666666666667,1.63265306122449,6.0,0.979591836734694,6.0,2.0,-0.7827,0.0,2.0,2.0,0.0,0.0,0.0,0.0,26.0,0.0,1.0,80.0499992370605,3.0,5.0,18.7931,3.0,68.32
+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%2C1-4H3,0.0,25.0,20.3136,9.62975778546713,24.0,5.25,25.0,4.0,3.4406,0.0,9.0,4.0,0.0,0.0,0.0,7.0,118.0,0.28,0.0,302.223992347717,10.0,12.0,95.026,0.0,46.61
+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%2C1-5H3,0.0,22.0,17.3553719008264,7.05078125,21.0,4.48753462603878,22.0,5.0,4.1851,1.0,9.0,5.0,0.0,0.0,0.0,3.0,108.0,0.136363636363636,1.0,282.26299571991,10.0,6.0,85.5184,0.0,61.21
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0,17.0,18.0,8.22684310018904,18.0,5.26748971193416,17.0,6.0,2.7426,0.0,8.0,6.0,1.0,0.0,0.0,8.0,80.0,0.470588235294118,0.0,280.538994789124,9.0,0.0,69.1905,0.0,74.88
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,11.0769230769231,4.48148148148148,13.0,2.72108843537415,13.0,4.0,2.8578,0.0,5.0,0.0,0.0,0.0,0.0,2.0,62.0,0.153846153846154,0.0,176.086996078491,6.0,6.0,48.823,0.0,91.64
+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%2C2H3,0.0,19.0,14.409972299169,5.17479191438763,18.0,2.65927977839335,19.0,4.0,3.4863,0.0,7.0,4.0,2.0,0.0,0.0,2.0,96.0,0.105263157894737,1.0,277.041993141174,8.0,6.0,65.8312,0.0,46.61
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,14.0,12.0714285714286,5.77777777777778,14.0,2.99432892249527,14.0,4.0,1.2598,0.0,6.0,4.0,0.0,0.0,0.0,4.0,64.0,0.285714285714286,0.0,184.105995178223,7.0,6.0,49.121,0.0,52.6
+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%2C1-4H3,0.0,26.0,18.7810650887574,6.9575,24.0,3.24107142857143,26.0,5.0,2.9028,0.0,11.0,5.0,0.0,0.0,5.0,5.0,132.0,0.192307692307692,1.0,306.211992263794,12.0,0.0,86.2782,0.0,63.68
+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%2C1-2H3,0.0,20.0,18.05,10.6875,20.0,6.54934601664685,20.0,4.0,3.6004,0.0,12.0,4.0,0.0,0.0,4.0,10.0,88.0,0.5,0.0,256.171993255615,13.0,6.0,76.823,0.0,52.6
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,9.0,7.11111111111111,3.2396694214876,9.0,2.0,9.0,0.0,2.81,0.0,4.0,0.0,0.0,0.0,0.0,1.0,40.0,0.111111111111111,0.0,108.098997116089,5.0,6.0,40.531,0.0,0.0
+InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,0.0,24.0,19.3263888888889,8.39273356401384,23.0,4.15879017013232,24.0,7.0,4.4667,0.0,9.0,7.0,1.0,0.0,0.0,8.0,116.0,0.333333333333333,1.0,376.71799659729,10.0,6.0,94.5842,0.0,123.04
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,12.0,10.0833333333333,3.39506172839506,12.0,1.5625,12.0,1.0,4.6592,0.0,4.0,1.0,5.0,0.0,0.0,0.0,60.0,0.0,0.0,265.329993247986,5.0,6.0,53.1568,1.0,20.23
+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%2C1H3,0.0,26.0,21.301775147929,12.3984375,25.0,8.04432132963989,26.0,5.0,6.3895,0.0,15.0,5.0,1.0,0.0,6.0,11.0,116.0,0.423076923076923,1.0,355.740993499756,16.0,12.0,104.336,0.0,77.38
+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%2C1-3H3,0.0,21.0,16.3718820861678,7.85204081632653,20.0,4.02337472607743,21.0,3.0,3.4755,0.0,9.0,3.0,0.0,0.0,0.0,6.0,98.0,0.285714285714286,0.0,250.191993713379,10.0,11.0,81.966,0.0,29.54
+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%2C1-2H3,0.0,29.0,21.7027348394768,10.6837606837607,27.0,5.75778546712803,29.0,5.0,3.5856,0.0,11.0,5.0,1.0,0.0,0.0,6.0,136.0,0.206896551724138,1.0,365.686990737915,12.0,12.0,103.2562,0.0,48.0
+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%2C1-4H3,0.0,19.0,17.0526315789474,8.3232,19.0,4.23140495867769,19.0,3.0,3.1641,0.0,7.0,3.0,1.0,0.0,0.0,7.0,88.0,0.368421052631579,0.0,261.622993469238,8.0,6.0,80.101,0.0,29.54
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,12.0,13.0,4.48148148148148,13.0,4.1522491349481,12.0,4.0,3.6512,0.0,5.0,4.0,4.0,0.0,0.0,5.0,60.0,0.416666666666667,0.0,373.727994918823,6.0,0.0,58.7885,0.0,54.57
+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%2C1-2H3,0.0,31.0,23.6586888657648,10.08,29.0,5.43751795461074,31.0,4.0,6.31708,0.0,14.0,4.0,3.0,0.0,3.0,7.0,152.0,0.225806451612903,0.0,416.149989128113,15.0,12.0,107.912,0.0,59.32
+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%29,1.0,22.0,17.3553719008264,7.05078125,21.0,4.05,22.0,6.0,3.0873,1.0,9.0,6.0,2.0,1.0,0.0,3.0,108.0,0.136363636363636,1.0,317.066992759705,10.0,6.0,75.8302,1.0,73.21
+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%2C1-5H3,0.0,19.0,17.0526315789474,7.69526627218935,19.0,5.47919143876338,19.0,6.0,4.2353,0.0,8.0,6.0,0.0,0.0,0.0,7.0,90.0,0.368421052631579,1.0,283.183997154236,9.0,6.0,79.249,0.0,95.37
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,14.0,12.0714285714286,5.77777777777778,14.0,3.96,14.0,3.0,4.7952,0.0,7.0,3.0,0.0,0.0,0.0,5.0,64.0,0.357142857142857,0.0,231.217000007629,8.0,6.0,68.977,0.0,76.43
+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%29,1.0,17.0,12.4567474048443,6.07438016528926,16.0,3.49519890260631,17.0,4.0,3.2695,0.0,8.0,4.0,0.0,1.0,0.0,2.0,78.0,0.117647058823529,1.0,222.203996658325,9.0,6.0,67.2758,1.0,67.12
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,2.0,29.0,19.3222354340071,7.78799351000541,26.0,3.56033324375168,29.0,3.0,1.198,1.0,12.0,5.0,1.0,0.0,0.0,4.0,144.0,0.137931034482759,2.0,337.224991798401,13.0,11.0,91.3241,1.0,69.81
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,16.0,9.2421875,3.86776859504132,14.0,1.64828303850156,16.0,2.0,1.8584,0.0,6.0,2.0,0.0,0.0,0.0,0.0,76.0,0.0,3.0,172.14599609375,7.0,0.0,52.5584,0.0,6.48
+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%2C1-2H3,1.0,23.0,18.3402646502836,7.71349862258953,22.0,4.30839002267574,23.0,3.0,4.3991,0.0,9.0,3.0,2.0,1.0,0.0,5.0,112.0,0.217391304347826,0.0,411.991991996765,10.0,12.0,92.5108,1.0,46.53
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,13.0,14.0,6.47750865051903,14.0,5.48096885813149,13.0,6.0,1.4807,0.0,7.0,6.0,0.0,0.0,0.0,6.0,60.0,0.461538461538462,0.0,211.044996261597,8.0,0.0,48.4825,0.0,80.87
+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%29,2.0,19.0,20.0,15.39,20.0,19.0588235294118,19.0,5.0,2.9336,2.0,16.0,5.0,0.0,0.0,8.0,15.0,78.0,0.789473684210526,0.0,254.183994293213,17.0,0.0,82.7198,3.0,88.2
+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%2C2-6H3,0.0,23.0,18.3402646502836,6.85714285714286,22.0,3.44047080126754,23.0,3.0,3.4492,0.0,11.0,3.0,0.0,0.0,3.0,5.0,116.0,0.217391304347826,0.0,276.205992698669,12.0,0.0,85.846,0.0,43.37
+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%2C1-2H3,0.0,28.0,23.280612244898,11.2534626038781,27.0,8.09951325040563,28.0,5.0,5.0033,0.0,17.0,5.0,3.0,0.0,2.0,10.0,132.0,0.357142857142857,1.0,363.205989837646,18.0,12.0,91.712,0.0,57.65
+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%29,2.0,28.0,23.280612244898,10.6837606837607,27.0,6.77953825260299,28.0,10.0,2.9201,1.0,13.0,10.0,1.0,1.0,0.0,8.0,134.0,0.285714285714286,1.0,399.706993103027,14.0,12.0,96.082,2.0,148.45
+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%29,2.0,27.0,22.2908093278464,9.97229916897507,26.0,6.26086956521739,27.0,10.0,1.1927,1.0,12.0,10.0,0.0,1.0,0.0,6.0,130.0,0.222222222222222,1.0,366.249994277954,13.0,12.0,88.31,2.0,164.57
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.0,15.0,10.5155555555556,5.18559556786704,14.0,2.5344,15.0,1.0,1.4936,0.0,7.0,1.0,0.0,0.0,0.0,3.0,68.0,0.2,0.0,172.14599609375,8.0,11.0,62.3268,2.0,39.67
+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%2C1H3,0.0,26.0,18.7810650887574,7.70914127423823,24.0,4.41145833333333,26.0,1.0,4.7381,0.0,10.0,2.0,3.0,0.0,0.0,3.0,128.0,0.115384615384615,1.0,315.20899105072,11.0,18.0,87.557,0.0,22.0
+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%2C1H3,0.0,25.0,20.3136,8.5895061728395,24.0,5.49702541914548,25.0,4.0,5.9812,0.0,11.0,2.0,4.0,0.0,0.0,6.0,122.0,0.24,0.0,350.614990234375,12.0,12.0,82.961,0.0,64.28
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.59183673469388,14.0,3.0,1.1705,0.0,7.0,4.0,3.0,0.0,0.0,3.0,66.0,0.214285714285714,1.0,252.439993858337,8.0,6.0,50.4555,0.0,62.25
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,4.0,12.0,10.0833333333333,3.80622837370242,12.0,1.8595041322314,12.0,6.0,-1.4074,0.0,5.0,6.0,0.0,4.0,0.0,2.0,58.0,0.166666666666667,1.0,168.059995651245,6.0,0.0,35.2562,4.0,107.22
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,1.0,10.0,8.1,3.40828402366864,10.0,1.99111111111111,10.0,2.0,-0.3677,0.0,4.0,3.0,0.0,0.0,0.0,1.0,46.0,0.1,0.0,130.081996917725,5.0,6.0,35.8714,1.0,66.15
+InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,0.0,25.0,20.3136,8.13148283418554,24.0,4.80340264650284,25.0,5.0,5.1946,0.0,8.0,1.0,3.0,0.0,3.0,8.0,124.0,0.32,0.0,331.164991378784,9.0,6.0,84.316,0.0,94.88
+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%29,1.0,15.0,13.0666666666667,5.36507936507936,15.0,3.2256,15.0,4.0,0.2384,0.0,7.0,5.0,3.0,0.0,0.0,3.0,72.0,0.2,1.0,249.991993904114,8.0,6.0,49.8159,1.0,88.27
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,8.0,6.125,2.52,8.0,1.8,8.0,1.0,1.9222,0.0,4.0,1.0,1.0,0.0,0.0,0.0,36.0,0.0,0.0,121.525997161865,5.0,6.0,35.8644,1.0,26.02
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,5.0,6.0,2.22222222222222,6.0,3.0,5.0,0.0,3.853,0.0,2.0,0.0,4.0,0.0,0.0,0.0,22.0,0.0,0.0,531.637996673584,3.0,0.0,63.106,0.0,0.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,16.0,11.484375,4.47258979206049,15.0,1.96875,16.0,3.0,1.8637,0.0,8.0,3.0,0.0,0.0,0.0,4.0,78.0,0.25,1.0,192.128994941711,9.0,6.0,55.3,0.0,38.83
+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%2C1-3H3,6.0,35.0,25.1036734693878,8.29369797859691,32.0,3.37035123966942,35.0,9.0,-1.7881,1.0,10.0,9.0,0.0,4.0,1.0,1.0,186.0,0.0285714285714286,0.0,420.247989654541,11.0,6.0,111.3691,7.0,182.82
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,1.0,5.0,6.0,3.2,6.0,5.33333333333333,5.0,4.0,0.6726,0.0,3.0,3.0,0.0,0.0,0.0,2.0,20.0,0.4,0.0,102.992999076843,4.0,0.0,21.4513,1.0,80.67
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,11.0,12.0,7.63888888888889,12.0,5.32544378698225,11.0,3.0,2.9815,0.0,6.0,3.0,0.0,0.0,2.0,7.0,46.0,0.636363636363636,0.0,170.171998023987,7.0,0.0,55.683,0.0,45.61
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,0.0,23.0,21.0434782608696,7.92,23.0,4.98866213151927,23.0,5.0,5.1914,0.0,7.0,1.0,3.0,0.0,0.0,6.0,116.0,0.260869565217391,0.0,319.153991699219,8.0,6.0,81.839,0.0,94.88
+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,0.0,20.0,15.39,6.18549346016647,19.0,3.98615916955017,20.0,0.0,6.4955,0.0,9.0,0.0,5.0,0.0,0.0,3.0,98.0,0.15,0.0,345.418991088867,10.0,12.0,85.037,0.0,0.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,1.0,17.0,12.4567474048443,4.3491124260355,16.0,2.20415224913495,17.0,5.0,2.3642,0.0,6.0,5.0,0.0,0.0,0.0,1.0,86.0,0.0588235294117647,1.0,228.187996864319,7.0,6.0,54.7336,1.0,74.86
+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%2C1-4H3,0.0,28.0,20.7270408163265,9.0,26.0,5.09342560553633,28.0,3.0,5.76050000000001,0.0,14.0,3.0,0.0,0.0,3.0,7.0,136.0,0.25,0.0,324.249991416931,15.0,12.0,102.946,0.0,35.53
+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%29,2.0,15.0,10.5155555555556,4.68,14.0,2.5344,15.0,4.0,1.7548,0.0,7.0,4.0,0.0,1.0,0.0,2.0,70.0,0.133333333333333,1.0,182.11799621582,8.0,10.0,52.8265,2.0,70.5
+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%29,2.0,24.0,19.3263888888889,8.39273356401384,23.0,5.5,24.0,8.0,2.0595,1.0,11.0,8.0,1.0,1.0,0.0,4.0,116.0,0.166666666666667,1.0,345.682994842529,12.0,12.0,81.9805,2.0,138.27
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,1.0,13.0,11.0769230769231,5.671875,13.0,3.7037037037037,13.0,3.0,1.959,0.0,8.0,3.0,0.0,0.0,1.0,4.0,58.0,0.307692307692308,0.0,168.106995582581,9.0,6.0,48.6803,1.0,46.53
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,4.0,5.0,1.0,5.0,0.0,4.0,0.0,2.2836,0.0,1.0,0.0,4.0,0.0,0.0,0.0,20.0,0.0,0.0,137.36799621582,2.0,0.0,21.398,0.0,0.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,1.0,16.0,14.0625,5.55765595463138,16.0,4.42361111111111,16.0,3.0,2.8125,1.0,7.0,3.0,3.0,1.0,0.0,3.0,78.0,0.1875,0.0,221.116993904114,8.0,6.0,54.8548,1.0,35.83
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,12.0,13.0,7.40816326530612,13.0,6.12244897959184,12.0,4.0,4.4174,0.0,7.0,4.0,0.0,0.0,2.0,8.0,52.0,0.666666666666667,0.0,223.194000244141,8.0,0.0,64.7305,0.0,86.71
+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,1.0,20.0,13.005,4.83555555555556,18.0,2.4,20.0,3.0,2.87488,0.0,7.0,3.0,2.0,0.0,0.0,1.0,100.0,0.05,2.0,242.139993667603,8.0,11.0,57.1467,1.0,58.04
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,1.0,9.0,10.0,4.0,10.0,3.70247933884298,9.0,5.0,2.0803,0.0,4.0,5.0,0.0,1.0,0.0,3.0,42.0,0.333333333333333,0.0,173.08899974823,5.0,0.0,43.8683,1.0,94.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,1.0,25.0,20.3136,8.13148283418554,24.0,5.25,25.0,4.0,3.946,0.0,11.0,3.0,4.0,0.0,0.0,5.0,124.0,0.2,0.0,354.602990150452,12.0,12.0,76.809,0.0,95.18
+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%29,1.0,16.0,11.484375,5.36507936507936,15.0,2.76543209876543,16.0,3.0,2.7624,0.0,7.0,3.0,0.0,1.0,0.0,2.0,74.0,0.125,0.0,190.136995315552,8.0,11.0,60.5638,1.0,41.82
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,7.0,5.14285714285714,2.34375,7.0,1.5,7.0,0.0,2.34,0.0,3.0,0.0,1.0,0.0,0.0,0.0,30.0,0.0,0.0,107.518997192383,4.0,6.0,31.452,0.0,0.0
+InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,2.0,30.0,20.28,7.35626980534178,27.0,3.33615504566719,30.0,2.0,4.1724,0.0,13.0,3.0,0.0,1.0,19.0,4.0,154.0,0.133333333333333,0.0,336.260991096497,14.0,0.0,105.3153,1.0,60.36
+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%2C1-2H3,0.0,29.0,21.7027348394768,10.6837606837607,27.0,5.75778546712803,29.0,6.0,4.2389,0.0,14.0,7.0,1.0,0.0,0.0,8.0,136.0,0.275862068965517,1.0,369.678991317749,15.0,17.0,101.241,0.0,65.82
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,1.0,11.0,12.0,3.80622837370242,12.0,2.77777777777778,11.0,4.0,2.1609,0.0,4.0,4.0,3.0,1.0,0.0,4.0,56.0,0.363636363636364,0.0,249.372995376587,5.0,0.0,47.9213,1.0,65.57
+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%29,2.0,22.0,17.3553719008264,8.58501783590963,21.0,4.48753462603878,22.0,6.0,2.7904,0.0,10.0,7.0,0.0,2.0,2.0,6.0,102.0,0.272727272727273,1.0,272.178994178772,11.0,10.0,81.7026,2.0,92.23
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0,23.0,21.0434782608696,8.90909090909091,23.0,5.5,23.0,5.0,5.0234,0.0,8.0,1.0,4.0,0.0,1.0,8.0,112.0,0.347826086956522,0.0,342.595991134644,9.0,6.0,82.312,0.0,94.88
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,8.1,2.93877551020408,10.0,1.75,10.0,1.0,2.194,0.0,4.0,1.0,0.0,0.0,0.0,0.0,48.0,0.0,0.0,122.105997085571,5.0,6.0,45.0654,1.0,26.02
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,4.0,5.0,1.0,5.0,0.0,4.0,0.0,2.0143,0.0,1.0,0.0,4.0,0.0,0.0,0.0,20.0,0.0,0.0,120.912996292114,2.0,0.0,16.653,0.0,0.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,1.0,24.0,16.84375,7.26643598615917,22.0,3.44047080126754,24.0,3.0,4.0676,0.0,8.0,3.0,2.0,1.0,0.0,3.0,116.0,0.125,1.0,319.1059923172,9.0,18.0,87.0368,1.0,46.01
+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%2C1-2H3,0.0,17.0,12.4567474048443,4.704,16.0,2.65140478668054,17.0,3.0,2.5779,0.0,7.0,3.0,1.0,0.0,2.0,2.0,84.0,0.117647058823529,1.0,225.589994430542,8.0,6.0,59.5152,0.0,29.54
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,2.0,30.0,18.0555555555556,6.51878678134903,26.0,2.78260869565217,30.0,3.0,0.948800000000001,1.0,11.0,5.0,1.0,0.0,0.0,3.0,154.0,0.1,3.0,337.224991798401,12.0,11.0,89.1661,1.0,69.81
+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%2C1-2H3,0.0,21.0,13.9591836734694,6.18549346016647,19.0,2.88,21.0,2.0,3.4368,0.0,9.0,2.0,0.0,0.0,0.0,2.0,100.0,0.0952380952380952,1.0,232.200994491577,10.0,12.0,74.6884,0.0,6.48
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,3.0,15.0,13.0666666666667,5.915,15.0,3.5,15.0,5.0,1.3702,0.0,8.0,5.0,0.0,0.0,1.0,4.0,70.0,0.266666666666667,0.0,200.104994773865,9.0,6.0,52.0099,3.0,86.99
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,16.0,14.0625,6.07438016528926,16.0,4.0768,16.0,6.0,3.6647,0.0,8.0,4.0,0.0,0.0,0.0,5.0,76.0,0.3125,0.0,253.130997657776,9.0,6.0,64.421,0.0,115.41
+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%2C1-2H3,0.0,26.0,21.301775147929,9.27392257121987,25.0,6.2823147647377,26.0,5.0,4.4864,0.0,14.0,5.0,4.0,0.0,0.0,7.0,126.0,0.269230769230769,1.0,362.62598991394,15.0,12.0,82.871,0.0,57.65
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.0,18.0,16.0555555555556,6.43786982248521,18.0,2.96296296296296,18.0,4.0,3.8734,0.0,8.0,4.0,4.0,0.0,0.0,4.0,88.0,0.222222222222222,0.0,325.917991638184,9.0,6.0,69.161,0.0,52.6
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,2.0,11.0,9.09090909090909,4.13265306122449,11.0,2.5,11.0,2.0,-0.3325,0.0,6.0,2.0,0.0,1.0,0.0,2.0,50.0,0.181818181818182,0.0,142.09299659729,7.0,6.0,42.9557,3.0,68.1
+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%2C10-11H2,0.0,19.0,12.0554016620499,5.76,17.0,2.87970615243343,19.0,2.0,3.1312,0.0,8.0,2.0,0.0,0.0,0.0,4.0,88.0,0.210526315789474,1.0,212.162994384766,9.0,12.0,67.113,0.0,21.76
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,11.0,9.09090909090909,3.6,11.0,2.21453287197232,11.0,3.0,2.0086,0.0,5.0,1.0,0.0,0.0,0.0,1.0,52.0,0.0909090909090909,0.0,144.088996887207,6.0,6.0,44.4134,1.0,71.84
+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%2C1-2H3,0.0,22.0,17.3553719008264,7.51300728407908,21.0,4.2603550295858,22.0,5.0,4.8867,0.0,10.0,7.0,1.0,0.0,0.0,7.0,106.0,0.318181818181818,1.0,352.695997238159,11.0,10.0,90.838,0.0,120.8
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,1.0,11.0,9.09090909090909,4.13265306122449,11.0,2.5,11.0,3.0,1.1788,0.0,6.0,3.0,0.0,0.0,0.0,2.0,50.0,0.181818181818182,0.0,144.08499622345,7.0,6.0,39.4463,1.0,46.53
+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%29,1.0,22.0,20.0454545454545,9.33333333333333,22.0,6.97887970615243,22.0,6.0,4.5402,0.0,9.0,6.0,0.0,0.0,0.0,9.0,104.0,0.409090909090909,0.0,321.208995819092,10.0,6.0,92.0302,1.0,98.69
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,17.0,15.0588235294118,6.25,17.0,4.0,17.0,6.0,1.2198,0.0,7.0,6.0,0.0,0.0,0.0,4.0,82.0,0.235294117647059,1.0,220.146995544434,8.0,6.0,65.544,0.0,58.56
+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%2C1H3,3.0,30.0,28.0333333333333,18.56,30.0,13.9171597633136,30.0,6.0,4.27260000000001,0.0,23.0,6.0,0.0,3.0,16.0,20.0,130.0,0.666666666666667,1.0,384.257989883423,24.0,0.0,118.2654,3.0,96.22
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,10.0,8.1,2.93877551020408,10.0,1.55017301038062,10.0,3.0,1.1599,0.0,4.0,2.0,0.0,0.0,0.0,1.0,48.0,0.1,1.0,134.073997497559,5.0,5.0,36.767,0.0,63.64
+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%29,1.0,14.0,12.0714285714286,4.68,14.0,2.34319526627219,14.0,3.0,1.9908,0.0,6.0,4.0,1.0,0.0,1.0,2.0,68.0,0.142857142857143,1.0,248.014995574951,7.0,6.0,57.6008,1.0,55.12
+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%2C1-2H3,0.0,32.0,24.638671875,9.86805555555556,30.0,5.50676378772112,32.0,4.0,7.46098,0.0,14.0,4.0,4.0,0.0,3.0,8.0,160.0,0.25,0.0,645.861989021301,15.0,12.0,130.392,0.0,59.32
+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%29,1.0,18.0,13.4320987654321,6.25,17.0,4.0,18.0,6.0,0.5846,2.0,9.0,4.0,1.0,0.0,0.0,4.0,84.0,0.222222222222222,2.0,245.584995269775,10.0,6.0,59.2281,1.0,86.34
+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,0.0,25.0,13.44,2.22222222222222,21.0,0.473372781065089,25.0,0.0,5.8616,0.0,5.0,0.0,11.0,0.0,0.0,0.0,164.0,0.0,0.0,510.092987060547,6.0,0.0,92.452,0.0,0.0
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.0,21.0,16.3718820861678,7.85204081632653,20.0,4.76470588235294,21.0,6.0,3.5942,0.0,10.0,7.0,0.0,0.0,0.0,7.0,98.0,0.333333333333333,1.0,297.190997123718,11.0,11.0,79.75,0.0,100.3
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,14.0,12.0714285714286,4.68,14.0,2.02040816326531,14.0,2.0,4.04356,0.0,5.0,2.0,4.0,0.0,0.0,0.0,68.0,0.0,0.0,265.913993835449,6.0,6.0,55.912,0.0,47.58
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,1.0,13.0,14.0,6.47750865051903,14.0,6.1875,13.0,5.0,2.3119,0.0,7.0,5.0,0.0,1.0,3.0,5.0,60.0,0.384615384615385,0.0,200.177997589111,8.0,0.0,62.3448,1.0,79.48
+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%2C1H3,0.0,24.0,16.84375,7.26643598615917,22.0,3.92561983471074,24.0,3.0,2.2549,0.0,9.0,3.0,2.0,0.0,0.0,4.0,116.0,0.166666666666667,1.0,300.278993606567,10.0,17.0,77.7782,0.0,30.71
+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%2C1H2,0.0,20.0,13.005,3.17896274653031,18.0,0.998959417273673,20.0,0.0,5.6828,0.0,5.0,0.0,8.0,0.0,0.0,0.0,114.0,0.0,0.0,403.733989715576,6.0,0.0,81.216,0.0,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.0,17.0,12.4567474048443,4.3491124260355,16.0,2.48828125,17.0,4.0,3.1964,0.0,6.0,4.0,3.0,0.0,0.0,2.0,86.0,0.117647058823529,1.0,292.5299949646,7.0,6.0,62.6032,0.0,62.68
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,7.0,5.14285714285714,2.34375,7.0,1.5,7.0,1.0,1.5196,0.0,3.0,1.0,0.0,0.0,3.0,0.0,30.0,0.0,0.0,88.0649976730347,4.0,0.0,28.092,0.0,17.07
+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,1.0,24.0,16.84375,7.26643598615917,22.0,3.44047080126754,24.0,3.0,3.5533,0.0,8.0,3.0,2.0,1.0,0.0,3.0,116.0,0.125,1.0,302.650992393494,9.0,18.0,81.9848,1.0,46.01
+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%2C1H3,0.0,24.0,19.3263888888889,9.474609375,23.0,5.5,24.0,4.0,4.6024,0.0,11.0,5.0,3.0,0.0,1.0,8.0,112.0,0.333333333333333,1.0,360.542991638184,12.0,11.0,91.852,0.0,47.36
+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%2C1-2H3,0.0,32.0,24.638671875,12.8888888888889,30.0,6.99768595041322,32.0,8.0,4.09318,0.0,13.0,8.0,0.0,0.0,0.0,8.0,148.0,0.25,1.0,386.257990837097,14.0,18.0,106.781,0.0,103.56
+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%2C1-3H3,1.0,22.0,17.3553719008264,7.05078125,21.0,4.48753462603878,22.0,3.0,3.99,0.0,8.0,4.0,2.0,1.0,3.0,4.0,108.0,0.181818181818182,1.0,309.090992927551,9.0,11.0,86.1128,1.0,50.94
+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%29,1.0,13.0,11.0769230769231,4.02216066481994,13.0,2.08333333333333,13.0,3.0,0.9875,0.0,5.0,4.0,3.0,0.0,0.0,1.0,64.0,0.0769230769230769,1.0,238.436994552612,6.0,6.0,48.6964,1.0,79.04
+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%2C3-4H2,0.0,17.0,12.4567474048443,4.3491124260355,16.0,2.48828125,17.0,4.0,2.8514,0.0,6.0,4.0,3.0,0.0,0.0,2.0,86.0,0.117647058823529,1.0,292.5299949646,7.0,0.0,62.8682,0.0,62.68
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,24.0,19.3263888888889,7.48611111111111,23.0,4.15879017013232,24.0,2.0,5.6705,0.0,9.0,2.0,0.0,0.0,0.0,4.0,120.0,0.166666666666667,0.0,284.228992462158,10.0,12.0,96.5196,2.0,40.46
+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%29,2.0,39.0,28.9940828402367,13.3752066115702,36.0,7.15856633514731,39.0,10.0,7.4685,0.0,15.0,6.0,0.0,1.0,0.0,7.0,188.0,0.179487179487179,0.0,470.291989326477,16.0,23.0,135.6946,2.0,178.41
+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%2C1H3,1.0,21.0,16.3718820861678,7.31985731272295,20.0,4.25,21.0,3.0,3.6629,0.0,8.0,4.0,2.0,1.0,3.0,6.0,100.0,0.285714285714286,1.0,297.079993247986,9.0,11.0,79.9058,1.0,50.94
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,12.0,10.0833333333333,3.39506172839506,12.0,2.49307479224377,12.0,1.0,3.3431,0.0,5.0,1.0,1.0,0.0,0.0,1.0,60.0,0.0833333333333333,0.0,171.561995506287,6.0,6.0,51.8168,1.0,20.23
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,16.0,14.0625,7.35,16.0,4.0768,16.0,4.0,2.04,0.0,8.0,4.0,0.0,0.0,0.0,6.0,72.0,0.375,0.0,208.127994537354,9.0,6.0,58.355,0.0,52.6
+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%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.59183673469388,14.0,2.0,1.7755,0.0,7.0,3.0,3.0,0.0,0.0,3.0,66.0,0.214285714285714,0.0,250.44399356842,8.0,6.0,52.6605,0.0,49.36
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,6.0,7.0,2.34375,7.0,6.0,6.0,0.0,0.9314,1.0,3.0,0.0,1.0,0.0,0.0,2.0,28.0,0.333333333333333,0.0,109.5149974823,4.0,0.0,33.6194,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.0,13.0,11.0769230769231,5.0242214532872,13.0,3.7037037037037,13.0,2.0,0.857199999999999,0.0,6.0,3.0,1.0,0.0,0.0,3.0,60.0,0.230769230769231,0.0,191.548995018005,7.0,6.0,47.2355,0.0,49.36
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.0,17.0,12.4567474048443,4.704,16.0,2.83111111111111,17.0,4.0,2.3227,0.0,7.0,4.0,0.0,1.0,0.0,2.0,84.0,0.117647058823529,1.0,206.135994911194,8.0,6.0,61.4688,1.0,51.05
+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%2C1-2H3,0.0,19.0,14.409972299169,6.9632,18.0,3.75,19.0,2.0,2.9067,0.0,7.0,2.0,0.0,0.0,0.0,4.0,88.0,0.210526315789474,0.0,222.181994438171,8.0,12.0,73.421,0.0,20.31
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,10.0,8.1,4.0,10.0,3.11111111111111,10.0,0.0,0.8595,0.0,5.0,0.0,0.0,0.0,0.0,2.0,44.0,0.2,0.0,122.105997085571,6.0,6.0,44.6301,1.0,27.64
+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%2C1-8H3,0.0,33.0,31.030303030303,16.6316928069227,33.0,13.0375735626981,33.0,2.0,8.696,0.0,21.0,2.0,0.0,0.0,4.0,10.0,152.0,0.303030303030303,0.0,404.338989257812,22.0,0.0,143.936,0.0,26.3
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,13.0,8.59171597633136,2.75,12.0,1.33136094674556,13.0,4.0,1.2099,0.0,4.0,4.0,0.0,1.0,0.0,0.0,66.0,0.0,1.0,178.14799785614,5.0,6.0,40.029,1.0,75.11
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,1.0,13.0,11.0769230769231,4.48148148148148,13.0,2.26843100189036,13.0,2.0,1.3655,0.0,4.0,3.0,2.0,0.0,0.0,2.0,62.0,0.153846153846154,0.0,214.99099445343,5.0,6.0,48.031,0.0,49.36
+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%2C1-2H3,1.0,23.0,18.3402646502836,9.33333333333333,22.0,4.99671268902038,23.0,5.0,3.2731,0.0,11.0,5.0,0.0,0.0,4.0,6.0,106.0,0.260869565217391,1.0,298.257994651794,12.0,0.0,89.4827,1.0,80.7
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,2.0,8.0,6.125,2.52,8.0,1.8,8.0,4.0,-0.1122,0.0,4.0,4.0,0.0,0.0,0.0,0.0,36.0,0.0,1.0,108.055997848511,5.0,6.0,25.3616,2.0,66.24
+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%2C1-4H3,1.0,17.0,12.4567474048443,4.704,16.0,2.83111111111111,17.0,2.0,3.8307,0.0,8.0,2.0,0.0,0.0,0.0,2.0,84.0,0.117647058823529,1.0,198.159995079041,9.0,6.0,65.5829,1.0,21.26
+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%2C1H3,1.0,21.0,16.3718820861678,6.40582726326743,20.0,3.62130177514793,21.0,3.0,2.9464,0.0,9.0,4.0,4.0,0.0,0.0,3.0,104.0,0.142857142857143,1.0,294.598992347717,10.0,12.0,69.3927,1.0,46.92
+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%2C1H3,0.0,24.0,16.84375,7.26643598615917,22.0,3.75308641975309,24.0,4.0,3.6534,0.0,9.0,5.0,2.0,0.0,2.0,5.0,116.0,0.208333333333333,2.0,325.089992523193,10.0,11.0,83.895,0.0,49.17
+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%2C1-2H3,1.0,23.0,18.3402646502836,7.71349862258953,22.0,4.30839002267574,23.0,3.0,4.1809,0.0,9.0,3.0,2.0,1.0,0.0,5.0,112.0,0.217391304347826,0.0,323.089991569519,10.0,12.0,87.1308,1.0,46.53
+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%2C1-3H3,0.0,18.0,16.0555555555556,8.22684310018904,18.0,3.99583766909469,18.0,3.0,2.9871,0.0,6.0,3.0,1.0,0.0,0.0,7.0,82.0,0.388888888888889,0.0,249.611993789673,7.0,6.0,75.28,0.0,29.54
+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%2C1-2H3,0.0,20.0,13.005,3.76470588235294,18.0,1.47635524798155,20.0,3.0,3.3479,0.0,6.0,3.0,2.0,0.0,3.0,1.0,108.0,0.05,1.0,273.053993225098,7.0,6.0,66.5862,0.0,37.38
+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,0.0,19.0,12.0554016620499,2.93877551020408,17.0,0.900890548692904,19.0,0.0,5.2415,0.0,5.0,0.0,7.0,0.0,0.0,0.0,108.0,0.0,0.0,368.280990600586,6.0,0.0,76.098,0.0,0.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.59183673469388,14.0,2.0,1.5106,0.0,7.0,3.0,2.0,0.0,0.0,3.0,66.0,0.214285714285714,0.0,227.001994132996,8.0,6.0,52.2455,0.0,49.36
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.0,7.0,8.0,3.9375,8.0,7.2,7.0,6.0,-0.1902,2.0,4.0,6.0,0.0,0.0,0.0,3.0,30.0,0.428571428571429,0.0,144.184001922607,5.0,0.0,39.6968,6.0,149.36
+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%2C1-14H3,6.0,69.0,58.5696282293636,25.0956734847771,66.0,14.5880490700435,69.0,17.0,1.1966,1.0,24.0,17.0,0.0,5.0,4.0,13.0,344.0,0.188405797101449,4.0,862.517977714539,25.0,0.0,240.8297,6.0,239.87
+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%2C1-2H3,0.0,18.0,16.0555555555556,8.99173553719008,18.0,5.68047337278106,18.0,5.0,2.2152,0.0,12.0,5.0,0.0,0.0,2.0,8.0,80.0,0.444444444444444,1.0,234.145994186401,13.0,6.0,65.384,0.0,65.49
+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%29,3.0,15.0,10.5155555555556,4.24489795918367,14.0,2.17283950617284,15.0,4.0,-0.66072,0.0,7.0,4.0,0.0,0.0,0.0,1.0,72.0,0.0666666666666667,1.0,180.129997253418,8.0,6.0,48.7105,4.0,117.6
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,1.0,57.0,41.6288088642659,18.5077660037741,52.0,9.10374554102259,57.0,9.0,5.0378,1.0,21.0,9.0,0.0,0.0,12.0,9.0,280.0,0.157894736842105,2.0,662.459982872009,22.0,0.0,198.8427,1.0,103.19
+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%2C1-4H3,0.0,28.0,20.7270408163265,8.16326530612245,26.0,4.07756232686981,28.0,4.0,5.26898000000001,0.0,12.0,4.0,0.0,0.0,6.0,6.0,140.0,0.214285714285714,0.0,326.245991706848,13.0,12.0,98.456,0.0,59.32
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,10.0,8.1,3.40828402366864,10.0,1.75,10.0,1.0,2.86508,0.0,4.0,1.0,2.0,0.0,0.0,0.0,46.0,0.0,0.0,168.989995956421,5.0,6.0,41.177,0.0,23.79
+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%2C3H2,0.0,21.0,11.7959183673469,2.86127547666009,18.0,0.855424370683894,21.0,0.0,5.2702,0.0,5.0,0.0,6.0,0.0,1.0,0.0,120.0,0.0,0.0,356.849990844727,6.0,0.0,78.054,0.0,0.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,17.0,10.1730103806228,3.7856,15.0,1.85123966942149,17.0,3.0,2.5746,0.0,7.0,5.0,0.0,0.0,0.0,0.0,84.0,0.0,2.0,228.256999015808,8.0,15.0,63.805,0.0,99.33
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,1.33333333333333,4.0,0.0,3.0,0.0,2.2986,0.0,1.0,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,207.271997451782,2.0,0.0,27.495,0.0,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,2.0,14.0,12.0714285714286,5.77777777777778,14.0,4.38781163434903,14.0,3.0,0.6209,0.0,7.0,3.0,1.0,0.0,0.0,2.0,64.0,0.142857142857143,1.0,201.575996398926,8.0,6.0,54.7514,2.0,69.19
+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%2C1-2H3,0.0,22.0,17.3553719008264,7.51300728407908,21.0,4.48753462603878,22.0,2.0,5.2059,0.0,11.0,2.0,3.0,0.0,0.0,5.0,106.0,0.227272727272727,0.0,330.532991409302,12.0,12.0,88.121,0.0,18.46
+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%2C1H2,0.0,23.0,11.6370510396975,2.68698347107438,19.0,0.757396449704142,23.0,1.0,4.4814,0.0,5.0,1.0,6.0,0.0,1.0,0.0,134.0,0.0,1.0,372.848990440369,6.0,0.0,77.575,0.0,12.53
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,6.0,7.0,2.34375,7.0,6.0,6.0,0.0,0.9314,1.0,3.0,0.0,1.0,0.0,0.0,2.0,28.0,0.333333333333333,0.0,109.5149974823,4.0,0.0,33.6194,0.0,0.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,12.0,10.0833333333333,5.61224489795918,12.0,3.515625,12.0,3.0,2.6734,0.0,6.0,3.0,0.0,0.0,2.0,3.0,52.0,0.25,1.0,170.171998023987,7.0,0.0,51.3492,0.0,45.61
+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%29,1.0,25.0,20.3136,9.08734693877551,24.0,4.60117700316885,25.0,5.0,4.0218,0.0,10.0,6.0,0.0,0.0,2.0,8.0,120.0,0.32,1.0,308.207992553711,11.0,11.0,91.9362,1.0,73.59
+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%2C1-3H3,1.0,23.0,21.0434782608696,11.5362663495838,23.0,7.18367346938776,23.0,5.0,4.0041,0.0,14.0,5.0,1.0,0.0,2.0,9.0,104.0,0.391304347826087,0.0,333.710993766785,15.0,0.0,96.3467,1.0,80.7
+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%2C2-4H3,0.0,25.0,20.3136,9.62975778546713,24.0,6.68244575936884,25.0,4.0,4.7849,0.0,13.0,4.0,0.0,0.0,2.0,7.0,118.0,0.28,0.0,324.271993637085,14.0,6.0,95.9615,0.0,63.97
+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%2C1-3H3,0.0,23.0,18.3402646502836,7.71349862258953,22.0,4.30839002267574,23.0,5.0,5.0817,0.0,10.0,6.0,1.0,0.0,0.0,6.0,112.0,0.260869565217391,1.0,346.642994880676,11.0,11.0,90.622,0.0,99.8
+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%2C1-2H3,0.0,27.0,19.7530864197531,9.27392257121987,25.0,5.48960302457467,27.0,5.0,4.6039,0.0,15.0,6.0,1.0,0.0,0.0,7.0,128.0,0.259259259259259,1.0,345.652991294861,16.0,16.0,92.258,0.0,70.79
+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%2C1-3H3,1.0,22.0,14.9173553719008,6.40582726326743,20.0,3.12244897959184,22.0,2.0,2.8873,1.0,7.0,1.0,0.0,0.0,0.0,3.0,106.0,0.136363636363636,1.0,264.267995834351,8.0,12.0,85.2199,1.0,32.98
+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%2C1-5H3,2.0,36.0,26.0740740740741,11.8231449442522,33.0,5.55555555555556,36.0,5.0,6.6296,0.0,12.0,5.0,0.0,0.0,0.0,8.0,174.0,0.222222222222222,1.0,412.318989753723,13.0,18.0,134.1029,2.0,59.59
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,16.0,14.0625,6.07438016528926,16.0,3.76923076923077,16.0,5.0,4.2636,0.0,8.0,5.0,0.0,0.0,0.0,5.0,76.0,0.3125,0.0,263.214999198914,9.0,6.0,72.117,0.0,94.89
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,7.0,5.14285714285714,2.34375,7.0,1.18518518518519,7.0,1.0,1.0921,0.0,3.0,2.0,0.0,0.0,0.0,1.0,30.0,0.142857142857143,1.0,92.0529975891113,4.0,5.0,24.0955,0.0,30.21
+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,0.0,21.0,11.7959183673469,2.72,18.0,0.783673469387755,21.0,1.0,4.4527,0.0,5.0,1.0,7.0,0.0,0.0,0.0,122.0,0.0,1.0,384.279990196228,6.0,0.0,75.619,0.0,12.53
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,10.0,8.1,2.56,10.0,2.28571428571429,10.0,1.0,2.3218,0.0,3.0,1.0,0.0,0.0,3.0,0.0,50.0,0.0,0.0,124.097996711731,4.0,0.0,41.779,0.0,17.07
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,9.0,7.11111111111111,3.2396694214876,9.0,2.0,9.0,2.0,1.2774,0.0,5.0,2.0,0.0,0.0,0.0,1.0,40.0,0.111111111111111,0.0,114.082997322083,6.0,6.0,37.4064,1.0,35.25
+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%29,1.0,15.0,16.0,9.07407407407407,16.0,7.8641975308642,15.0,7.0,2.8301,0.0,10.0,7.0,0.0,1.0,0.0,9.0,66.0,0.6,0.0,269.198999404907,11.0,0.0,72.0123,1.0,128.53
+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%29,3.0,54.0,41.1694101508916,18.5562130177515,50.0,11.2753019575177,54.0,6.0,7.1504,1.0,21.0,8.0,0.0,0.0,0.0,13.0,264.0,0.240740740740741,0.0,670.577987670898,22.0,24.0,198.2655,1.0,142.08
+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%29,2.0,10.0,11.0,4.13265306122449,11.0,6.4,10.0,3.0,-2.3629,0.0,5.0,4.0,0.0,0.0,0.0,4.0,48.0,0.4,0.0,169.031997680664,6.0,0.0,39.7369,2.0,114.88
+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,0.0,24.0,10.6875,2.16659725114536,19.0,0.532778355879292,24.0,1.0,3.6169,0.0,5.0,1.0,6.0,0.0,0.0,0.0,146.0,0.0,1.0,372.848990440369,6.0,0.0,75.941,0.0,12.53
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,1.0,12.0,7.63888888888889,3.1640625,11.0,1.45124716553288,12.0,2.0,1.9404,0.0,4.0,2.0,0.0,0.0,0.0,0.0,56.0,0.0,1.0,138.104996681213,5.0,11.0,43.4078,1.0,33.12
+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%2C1-5H3,0.0,27.0,22.2908093278464,10.518626734843,26.0,6.84297520661157,27.0,6.0,5.2961,0.0,12.0,6.0,0.0,0.0,4.0,11.0,128.0,0.407407407407407,1.0,348.297993659973,13.0,6.0,107.62,0.0,67.31
+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%2C1-2H3,0.0,25.0,20.3136,12.3688888888889,24.0,7.42439737034332,25.0,5.0,3.7177,0.0,15.0,5.0,0.0,0.0,3.0,13.0,110.0,0.52,1.0,308.203991889954,16.0,6.0,92.762,0.0,46.15
+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%2C2-6H3,0.0,23.0,18.3402646502836,6.85714285714286,22.0,3.44047080126754,23.0,3.0,4.002,0.0,11.0,3.0,0.0,0.0,3.0,6.0,116.0,0.260869565217391,0.0,276.205992698669,12.0,0.0,87.21,0.0,43.37
+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%29,4.0,22.0,20.0454545454545,8.203125,22.0,5.8641975308642,22.0,4.0,3.4734,2.0,10.0,4.0,6.0,2.0,0.0,6.0,108.0,0.272727272727273,1.0,420.85399055481,11.0,0.0,91.0294,4.0,74.06
+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%2C1-4H3,1.0,23.0,21.0434782608696,9.474609375,23.0,8.08080808080808,23.0,7.0,5.504,0.0,11.0,7.0,0.0,0.0,0.0,10.0,110.0,0.434782608695652,0.0,373.331998825073,12.0,6.0,101.0857,1.0,140.21
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,3.0,4.0,1.33333333333333,4.0,0.0,3.0,0.0,1.9352,0.0,1.0,0.0,2.0,0.0,0.0,0.0,12.0,0.0,0.0,94.9279975891113,2.0,0.0,20.846,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,26.0,14.3520710059172,2.33333333333333,22.0,0.478710002519526,26.0,0.0,6.223,0.0,5.0,0.0,12.0,0.0,0.0,0.0,172.0,0.0,0.0,545.545986175537,6.0,0.0,97.546,0.0,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,17.0,11.1111111111111,17.0,9.679012345679,16.0,4.0,6.6944,0.0,9.0,4.0,0.0,0.0,6.0,12.0,68.0,0.75,0.0,287.306000709534,10.0,0.0,89.7045,0.0,102.78
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.0,7.0,4.16666666666667,7.0,3.84,6.0,2.0,0.7355,0.0,4.0,2.0,0.0,0.0,0.0,3.0,24.0,0.5,0.0,92.0529975891113,5.0,0.0,26.83,0.0,26.3
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.0,3.0,4.0,3.0,4.0,4.0,3.0,2.0,-1.029,0.0,2.0,2.0,0.0,2.0,0.0,1.0,10.0,0.333333333333333,0.0,56.019998550415,3.0,0.0,14.1716,2.0,40.46
+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%29,2.0,25.0,17.8112,6.71883656509695,23.0,3.25443786982249,25.0,5.0,0.653800000000002,1.0,9.0,6.0,0.0,0.0,2.0,3.0,126.0,0.12,2.0,294.204993247986,10.0,11.0,79.3201,1.0,94.48
+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%2C1-3H3,0.0,19.0,14.409972299169,5.96982167352538,18.0,2.96296296296296,19.0,4.0,0.513199999999999,0.0,8.0,6.0,0.0,0.0,3.0,2.0,92.0,0.105263157894737,1.0,232.157995223999,9.0,6.0,70.187,0.0,60.13
+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%2C1H3,0.0,21.0,16.3718820861678,7.85204081632653,20.0,4.25,21.0,3.0,3.58328,0.0,8.0,4.0,1.0,0.0,3.0,6.0,98.0,0.285714285714286,1.0,271.645994186401,9.0,11.0,78.29,0.0,54.5
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,1.0,15.0,13.0666666666667,6.55401662049861,15.0,4.57142857142857,15.0,4.0,2.3964,0.0,7.0,4.0,0.0,1.0,0.0,4.0,68.0,0.266666666666667,0.0,194.124995231628,8.0,6.0,58.8218,1.0,51.05
+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%2C1H3,1.0,21.0,13.9591836734694,5.080078125,19.0,2.0,21.0,3.0,2.7293,0.0,6.0,3.0,1.0,1.0,0.0,2.0,106.0,0.0952380952380952,0.0,263.614993095398,7.0,12.0,71.9028,1.0,46.53
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,4.0,5.0,2.25,5.0,4.0,4.0,1.0,-1.0249,0.0,2.0,2.0,1.0,0.0,0.0,1.0,16.0,0.25,0.0,91.4729976654053,3.0,0.0,16.4135,0.0,40.13
+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%29,2.0,25.0,20.3136,8.5895061728395,24.0,4.80340264650284,25.0,4.0,5.1001,1.0,11.0,4.0,6.0,2.0,0.0,3.0,122.0,0.12,0.0,375.063989639282,12.0,12.0,81.6256,2.0,65.18
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,2.0,7.0,8.0,3.9375,8.0,7.2,7.0,2.0,-2.9576,0.0,4.0,4.0,0.0,0.0,0.0,2.0,30.0,0.285714285714286,0.0,112.03999710083,5.0,0.0,20.527,0.0,80.26
+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%29,2.0,32.0,24.638671875,10.7448015122873,30.0,5.88,32.0,4.0,7.12438,0.0,14.0,4.0,4.0,0.0,0.0,5.0,156.0,0.15625,0.0,648.967988967896,15.0,18.0,136.591,2.0,73.12
+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%2C1-3H3,1.0,27.0,19.7530864197531,8.79224376731302,25.0,5.25848800362155,27.0,4.0,3.9297,0.0,11.0,5.0,0.0,1.0,3.0,6.0,130.0,0.222222222222222,1.0,314.23899269104,12.0,17.0,97.0268,1.0,60.17
+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%29,5.0,46.0,33.3657844990548,13.7786179374081,42.0,7.37240075614367,46.0,11.0,7.6971,0.0,17.0,13.0,0.0,1.0,0.0,7.0,230.0,0.152173913043478,0.0,588.449990272522,18.0,28.0,147.9572,3.0,241.29
+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%29,2.0,14.0,9.55102040816327,3.29251700680272,13.0,1.4268727705113,14.0,3.0,-2.7202,0.0,4.0,5.0,0.0,0.0,0.0,2.0,70.0,0.142857142857143,2.0,176.082995414734,5.0,0.0,36.262,0.0,89.49
+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%2C1-2H3,2.0,24.0,16.84375,7.71349862258953,22.0,4.11032990805841,24.0,2.0,2.0326,1.0,11.0,2.0,0.0,1.0,0.0,6.0,114.0,0.25,1.0,276.209993362427,12.0,15.0,91.3689,3.0,61.86
+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%29,1.0,23.0,18.3402646502836,10.7142857142857,22.0,7.421875,23.0,5.0,3.8082,0.0,15.0,5.0,0.0,1.0,0.0,8.0,102.0,0.347826086956522,0.0,282.189992904663,16.0,12.0,85.0098,1.0,60.28
+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%29,1.0,22.0,17.3553719008264,6.62993572084481,21.0,3.34710743801653,22.0,5.0,1.8371,1.0,8.0,5.0,0.0,0.0,2.0,4.0,110.0,0.181818181818182,1.0,268.186993598938,9.0,6.0,75.0786,1.0,67.76
+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%29,2.0,29.0,24.2711058263971,10.3469387755102,28.0,7.98676748582231,29.0,8.0,2.901,1.0,13.0,8.0,3.0,1.0,0.0,7.0,142.0,0.241379310344828,1.0,403.256992340088,14.0,12.0,91.3465,2.0,138.27
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,12.0,10.0833333333333,4.296875,12.0,2.25,12.0,2.0,3.0106,0.0,6.0,2.0,2.0,0.0,0.0,2.0,56.0,0.166666666666667,0.0,198.991994857788,7.0,6.0,49.566,0.0,18.46
+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%29,1.0,16.0,14.0625,8.14404432132964,16.0,6.37,16.0,3.0,3.1443,0.0,10.0,3.0,2.0,1.0,0.0,3.0,70.0,0.1875,0.0,249.031993865967,11.0,6.0,65.6238,1.0,41.82
+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%2C1H3,0.0,20.0,15.39,7.69526627218935,19.0,4.5,20.0,3.0,3.9816,0.0,9.0,3.0,2.0,0.0,0.0,4.0,92.0,0.2,1.0,283.072993278503,10.0,12.0,77.949,0.0,34.48
+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%2C1H2,2.0,22.0,17.3553719008264,6.62993572084481,21.0,3.34710743801653,22.0,2.0,6.609,0.0,7.0,2.0,6.0,0.0,0.0,2.0,110.0,0.0909090909090909,0.0,400.858989715576,8.0,12.0,89.0796,2.0,40.46
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,1.0,2.0,0.0,2.0,0.0,1.0,1.0,0.13978,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,26.0179996490479,1.0,0.0,6.67,0.0,23.79
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,12.0,13.0,7.40816326530612,13.0,6.12244897959184,12.0,5.0,4.3783,0.0,7.0,5.0,0.0,0.0,0.0,8.0,52.0,0.666666666666667,0.0,243.250001907349,8.0,0.0,68.353,0.0,110.96
+InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0,23.0,21.0434782608696,8.39273356401384,23.0,5.5,23.0,5.0,4.9706,0.0,8.0,1.0,3.0,0.0,0.0,7.0,114.0,0.304347826086957,0.0,319.153991699219,9.0,6.0,81.789,0.0,94.88
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,6.0,7.0,2.34375,7.0,2.66666666666667,6.0,4.0,1.0626,0.0,3.0,4.0,0.0,0.0,0.0,2.0,28.0,0.333333333333333,0.0,133.068000793457,4.0,0.0,32.3179,1.0,87.43
+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%29,5.0,13.0,8.59171597633136,3.39506172839506,12.0,2.04081632653061,13.0,3.0,-1.307,0.0,5.0,3.0,0.0,0.0,0.0,1.0,62.0,0.0769230769230769,1.0,156.107997894287,6.0,6.0,39.7885,5.0,107.43
+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%2C1-2H3,0.0,18.0,16.0555555555556,8.22684310018904,18.0,6.144,18.0,5.0,6.0709,0.0,10.0,5.0,1.0,0.0,0.0,8.0,82.0,0.444444444444444,0.0,326.746999740601,11.0,6.0,87.53,0.0,110.96
+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,0.0,22.0,14.9173553719008,6.01171875,20.0,2.493435943866,22.0,4.0,2.15136,0.0,8.0,6.0,0.0,0.0,0.0,0.0,108.0,0.0,1.0,292.299997329712,9.0,15.0,76.972,0.0,138.2
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,3.0,4.0,5.0,1.0,5.0,0.0,4.0,2.0,-0.856,0.0,1.0,4.0,0.0,0.0,0.0,0.0,20.0,0.0,0.0,138.917995452881,2.0,0.0,2.3652,0.0,86.25
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,7.0,5.14285714285714,2.34375,7.0,1.5,7.0,1.0,1.3922,0.0,3.0,1.0,0.0,0.0,0.0,0.0,30.0,0.0,0.0,88.0649976730347,4.0,6.0,28.1068,1.0,20.23
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,2.0,3.0,2.0,3.0,0.0,2.0,1.0,0.86238,0.0,1.0,1.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,105.921998977661,2.0,0.0,14.54,0.0,23.79
+InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.0,31.0,26.2539021852237,11.7438016528926,30.0,7.82840236686391,31.0,7.0,5.3024,0.0,15.0,5.0,4.0,0.0,0.0,10.0,150.0,0.32258064516129,0.0,434.644988059998,16.0,12.0,98.7075,0.0,107.65
+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%2C1H3,0.0,26.0,18.7810650887574,10.2222222222222,24.0,6.68244575936884,26.0,4.0,4.7202,0.0,15.0,4.0,0.0,0.0,0.0,7.0,118.0,0.269230769230769,1.0,302.223992347717,16.0,18.0,92.78,0.0,40.58
+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%2C1H3,0.0,24.0,19.3263888888889,10.78,23.0,6.42804967129291,24.0,4.0,4.0005,0.0,13.0,4.0,0.0,0.0,2.0,9.0,108.0,0.375,0.0,292.204992294312,14.0,12.0,87.194,0.0,52.6
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,6.125,3.11111111111111,8.0,1.8,8.0,0.0,2.249,0.0,4.0,0.0,0.0,0.0,0.0,1.0,34.0,0.125,0.0,96.0879974365234,5.0,6.0,35.82,0.0,0.0
+InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,3.0,24.0,19.3263888888889,9.474609375,23.0,6.09418282548476,24.0,5.0,3.2908,0.0,9.0,5.0,0.0,1.0,3.0,0.0,112.0,0.0,1.0,296.192992210388,10.0,6.0,86.6789,3.0,86.99
+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%2C1-5H3,0.0,23.0,18.3402646502836,8.74089490114464,22.0,5.8641975308642,23.0,3.0,4.8718,1.0,13.0,3.0,0.0,0.0,0.0,4.0,108.0,0.173913043478261,0.0,270.22999382019,14.0,12.0,95.899,0.0,27.96
+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%2C1-2H3,0.0,27.0,22.2908093278464,9.46745562130178,26.0,5.09342560553633,27.0,4.0,3.243,0.0,12.0,6.0,5.0,0.0,0.0,7.0,132.0,0.259259259259259,1.0,398.082989692688,13.0,11.0,88.76,0.0,66.12
+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%2C1-5H3,0.0,33.0,25.6198347107438,11.9234404536862,31.0,8.06584362139918,33.0,6.0,5.02680000000001,0.0,17.0,7.0,0.0,0.0,0.0,9.0,158.0,0.272727272727273,1.0,394.280990600586,18.0,17.0,118.4545,0.0,74.94
+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%29,2.0,20.0,18.05,6.40582726326743,20.0,4.76470588235294,20.0,5.0,4.2536,0.0,8.0,5.0,3.0,1.0,0.0,4.0,102.0,0.2,0.0,297.192994117737,9.0,6.0,69.9555,2.0,87.14
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,6.0,7.0,2.34375,7.0,2.66666666666667,6.0,1.0,0.7806,0.0,3.0,1.0,0.0,1.0,1.0,1.0,28.0,0.166666666666667,0.0,88.0649976730347,4.0,0.0,29.7478,1.0,20.23
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,14.0,12.0714285714286,4.24489795918367,14.0,2.5344,14.0,5.0,0.3715,0.0,6.0,6.0,0.0,0.0,0.0,2.0,70.0,0.142857142857143,1.0,200.181998252869,7.0,6.0,56.9234,1.0,99.1
+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,5.0,24.0,16.84375,6.48148148148148,22.0,3.16534777176177,24.0,6.0,1.988,0.0,9.0,7.0,0.0,0.0,0.0,1.0,120.0,0.0416666666666667,1.0,292.157992362976,10.0,17.0,76.244,5.0,131.36
+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%29,2.0,16.0,14.0625,5.55765595463138,16.0,3.25,16.0,6.0,2.7412,0.0,5.0,2.0,0.0,1.0,0.0,3.0,78.0,0.1875,0.0,218.103995323181,6.0,6.0,58.2805,2.0,135.72
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,14.0,15.0,7.30246913580247,15.0,6.22222222222222,14.0,4.0,5.1944,0.0,7.0,4.0,0.0,0.0,2.0,8.0,64.0,0.571428571428571,0.0,247.215999603271,8.0,0.0,73.9205,0.0,86.71
+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%29,2.0,25.0,17.8112,7.48611111111111,23.0,4.34567901234568,25.0,5.0,4.9457,0.0,11.0,6.0,0.0,0.0,0.0,3.0,122.0,0.12,0.0,316.252994537354,12.0,17.0,84.2382,1.0,110.53
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,1.0,11.0,12.0,5.61224489795918,12.0,4.59183673469388,11.0,6.0,2.4738,0.0,6.0,6.0,0.0,1.0,0.0,5.0,50.0,0.454545454545455,0.0,217.167000770569,7.0,0.0,56.9748,1.0,118.25
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.0,6.0,4.16666666666667,1.63265306122449,6.0,0.979591836734694,6.0,3.0,-0.3602,1.0,2.0,3.0,0.0,0.0,0.0,0.0,26.0,0.0,1.0,96.1140003204346,3.0,0.0,23.9281,2.0,63.19
+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%29,4.0,15.0,13.0666666666667,7.30246913580247,15.0,6.22222222222222,15.0,5.0,0.2366,3.0,9.0,5.0,0.0,0.0,0.0,6.0,66.0,0.4,0.0,190.144996643066,10.0,6.0,60.9252,5.0,97.78
+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%2C1-4H3,0.0,25.0,26.0,18.3673469387755,26.0,15.7526753864447,25.0,4.0,6.06600000000001,0.0,18.0,4.0,0.0,0.0,14.0,19.0,106.0,0.76,0.0,328.237991333008,19.0,0.0,106.998,0.0,52.6
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,14.0,12.0714285714286,4.24489795918367,14.0,2.02040816326531,14.0,2.0,5.385,0.0,5.0,0.0,5.0,0.0,0.0,1.0,70.0,0.0714285714285714,0.0,295.33599281311,6.0,6.0,60.314,0.0,45.82
+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%29,2.0,23.0,15.8790170132325,7.51300728407908,21.0,4.2603550295858,23.0,5.0,3.906,0.0,12.0,5.0,0.0,1.0,0.0,4.0,108.0,0.173913043478261,1.0,286.250995635986,13.0,16.0,83.3915,2.0,95.8
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,17.0,12.4567474048443,4.03292181069959,16.0,2.65140478668054,17.0,1.0,4.9792,0.0,6.0,1.0,5.0,0.0,0.0,3.0,88.0,0.176470588235294,1.0,313.373991966248,7.0,6.0,68.999,0.0,12.53
+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%29,1.0,19.0,17.0526315789474,7.69526627218935,19.0,5.47919143876338,19.0,5.0,4.2383,0.0,9.0,5.0,0.0,0.0,0.0,7.0,90.0,0.368421052631579,0.0,281.187996864319,10.0,6.0,81.0922,1.0,82.67
+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%2C1-2H3,1.0,37.0,29.554419284149,13.6930473372781,35.0,8.77198286722096,37.0,5.0,7.39568000000001,0.0,17.0,5.0,4.0,0.0,2.0,10.0,178.0,0.27027027027027,0.0,480.743987083435,18.0,18.0,126.1067,1.0,71.35
+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%2C1-4H3,0.0,27.0,19.7530864197531,8.34714003944773,25.0,4.6464,27.0,2.0,5.152,0.0,14.0,3.0,0.0,0.0,3.0,7.0,132.0,0.259259259259259,1.0,312.238991737366,15.0,11.0,97.944,0.0,39.44
+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%29,2.0,24.0,16.84375,7.71349862258953,22.0,4.11032990805841,24.0,5.0,3.7872,0.0,12.0,5.0,0.0,1.0,0.0,4.0,114.0,0.166666666666667,1.0,302.249995231628,13.0,16.0,84.078,2.0,106.78
+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%29,1.0,14.0,12.0714285714286,5.77777777777778,14.0,3.96,14.0,3.0,2.716,0.0,8.0,3.0,1.0,1.0,0.0,3.0,64.0,0.214285714285714,0.0,201.567995071411,9.0,6.0,56.8903,1.0,49.66
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.59183673469388,14.0,3.0,3.1005,1.0,7.0,3.0,2.0,1.0,0.0,2.0,66.0,0.142857142857143,0.0,223.017994880676,8.0,6.0,59.8728,1.0,35.83
+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%29,1.0,19.0,12.0554016620499,5.32544378698225,17.0,2.87970615243343,19.0,3.0,3.406,0.0,8.0,2.0,0.0,0.0,0.0,3.0,90.0,0.157894736842105,1.0,210.174995422363,9.0,12.0,68.4687,1.0,37.81
+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%2C1-3H3,0.0,18.0,16.0555555555556,8.22684310018904,18.0,4.26666666666667,18.0,3.0,3.1232,0.0,7.0,3.0,1.0,0.0,0.0,7.0,82.0,0.388888888888889,0.0,249.611993789673,8.0,6.0,75.256,0.0,29.54
+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%29,1.0,14.0,12.0714285714286,5.77777777777778,14.0,3.96,14.0,4.0,2.2754,0.0,8.0,4.0,0.0,1.0,0.0,3.0,64.0,0.214285714285714,0.0,180.121995925903,9.0,6.0,57.4212,2.0,67.84
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,1.0,6.0,7.0,1.85185185185185,7.0,2.66666666666667,6.0,1.0,-0.0699000000000001,0.0,2.0,2.0,2.0,0.0,0.0,1.0,30.0,0.166666666666667,0.0,138.936996459961,3.0,0.0,25.8045,0.0,40.13
+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%2C1-2H3,0.0,20.0,18.05,8.44444444444444,20.0,5.37890625,20.0,4.0,5.7283,0.0,9.0,4.0,3.0,0.0,0.0,7.0,94.0,0.35,0.0,345.46099281311,10.0,6.0,82.2355,0.0,54.57
+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%29,2.0,26.0,21.301775147929,9.27392257121987,25.0,5.7362962962963,26.0,10.0,1.2542,1.0,12.0,11.0,0.0,1.0,0.0,6.0,126.0,0.230769230769231,2.0,374.294996261597,13.0,11.0,86.187,2.0,192.81
+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%29,2.0,21.0,19.047619047619,9.9039780521262,21.0,7.2,21.0,5.0,-1.5223,0.0,10.0,6.0,0.0,1.0,0.0,8.0,96.0,0.380952380952381,0.0,276.162993431091,11.0,6.0,75.1344,2.0,126.66
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,1.0,12.0,13.0,8.59171597633136,13.0,9.91735537190083,12.0,3.0,1.589,0.0,9.0,3.0,0.0,1.0,2.0,8.0,50.0,0.666666666666667,0.0,168.106995582581,10.0,0.0,52.8218,1.0,38.69
+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%29,6.0,53.0,42.7376290494838,17.64,50.0,10.8288,53.0,12.0,-0.761499999999991,0.0,18.0,13.0,0.0,5.0,0.0,3.0,266.0,0.0566037735849057,4.0,654.389983177185,19.0,0.0,177.9026,6.0,235.44
+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%2C1-9H3,0.0,35.0,30.225306122449,14.0741357767597,34.0,9.43638525564804,35.0,3.0,9.0599,0.0,20.0,3.0,0.0,0.0,15.0,14.0,168.0,0.4,1.0,420.337988853455,21.0,6.0,144.035,0.0,35.53
+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%2C1-4H3,0.0,18.0,16.0555555555556,6.9632,18.0,4.56599286563615,18.0,6.0,3.8393,0.0,8.0,7.0,1.0,0.0,0.0,7.0,86.0,0.388888888888889,1.0,296.610997200012,9.0,5.0,73.808,0.0,100.3
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,12.0,7.63888888888889,2.80276816608997,11.0,1.20982986767486,12.0,3.0,0.9972,0.0,4.0,3.0,0.0,0.0,0.0,0.0,58.0,0.0,1.0,144.08499622345,5.0,6.0,36.188,0.0,43.37
+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%29,1.0,17.0,12.4567474048443,5.55765595463138,16.0,3.49519890260631,17.0,3.0,2.9973,0.0,7.0,3.0,3.0,0.0,0.0,1.0,80.0,0.0588235294117647,1.0,270.485994338989,8.0,12.0,63.0777,1.0,53.93
+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%2C1-3H3,1.0,21.0,16.3718820861678,6.84,20.0,4.49632653061224,21.0,3.0,3.3366,0.0,8.0,4.0,1.0,1.0,3.0,4.0,102.0,0.19047619047619,1.0,273.637993812561,9.0,11.0,81.1028,1.0,50.94
+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%29,1.0,14.0,12.0714285714286,5.18559556786704,14.0,3.27272727272727,14.0,3.0,2.5344,0.0,6.0,3.0,0.0,1.0,0.0,2.0,66.0,0.142857142857143,0.0,178.125995635986,7.0,6.0,57.2688,1.0,41.82
+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%2C1-2H3,0.0,32.0,24.638671875,12.2963764196863,30.0,7.25925925925926,32.0,4.0,6.67998,0.0,15.0,4.0,1.0,0.0,2.0,8.0,150.0,0.25,0.0,397.731989860535,16.0,18.0,116.435,0.0,59.32
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,2.0,6.0,7.0,2.34375,7.0,6.0,6.0,1.0,1.2793,0.0,3.0,3.0,1.0,0.0,0.0,2.0,28.0,0.333333333333333,0.0,138.445998191833,4.0,0.0,24.5665,0.0,73.0
+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%2C1-3H3,0.0,18.0,16.0555555555556,8.22684310018904,18.0,5.68047337278106,18.0,5.0,5.8421,0.0,10.0,5.0,0.0,0.0,1.0,8.0,82.0,0.444444444444444,0.0,303.305000305176,11.0,6.0,87.737,0.0,110.96
+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%29,3.0,9.0,10.0,4.0,10.0,9.14285714285714,9.0,2.0,-2.6887,1.0,5.0,5.0,0.0,0.0,0.0,4.0,42.0,0.444444444444444,0.0,161.008997917175,6.0,0.0,28.4664,1.0,129.74
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,12.0,10.0833333333333,3.39506172839506,12.0,2.49307479224377,12.0,2.0,2.3953,0.0,4.0,2.0,0.0,0.0,0.0,1.0,60.0,0.0833333333333333,0.0,152.107995986938,5.0,6.0,48.4716,2.0,40.46
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,11.0,9.09090909090909,3.6,11.0,2.21453287197232,11.0,4.0,1.2824,0.0,4.0,2.0,0.0,0.0,0.0,1.0,52.0,0.0909090909090909,0.0,146.084997177124,5.0,6.0,44.0888,2.0,97.86
+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,0.0,19.0,14.409972299169,5.96982167352538,18.0,3.99583766909469,19.0,3.0,4.8419,0.0,10.0,3.0,2.0,0.0,0.0,3.0,92.0,0.157894736842105,0.0,295.101994514465,11.0,12.0,70.762,0.0,51.75
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,6.0,4.16666666666667,2.22222222222222,6.0,1.33333333333333,6.0,0.0,1.6866,0.0,2.0,0.0,0.0,0.0,0.0,0.0,24.0,0.0,0.0,72.0659980773926,3.0,6.0,26.442,0.0,0.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.0,22.0,14.9173553719008,5.32525951557093,20.0,2.60302457466919,22.0,2.0,4.2478,0.0,9.0,2.0,0.0,0.0,2.0,4.0,112.0,0.181818181818182,2.0,248.195993423462,10.0,6.0,80.666,0.0,18.46
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,11.0,12.0,5.61224489795918,12.0,5.32544378698225,11.0,6.0,2.0608,0.0,6.0,6.0,0.0,0.0,0.0,5.0,50.0,0.454545454545455,0.0,228.348003387451,7.0,0.0,67.752,0.0,121.26
+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%29,1.0,16.0,14.0625,6.07438016528926,16.0,3.76923076923077,16.0,4.0,2.292,0.0,8.0,4.0,0.0,1.0,0.0,3.0,76.0,0.1875,0.0,204.143995285034,9.0,6.0,66.8588,1.0,45.06
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.0,13.0,11.0769230769231,4.48148148148148,13.0,2.72108843537415,13.0,4.0,0.0637000000000001,0.0,6.0,3.0,0.0,0.0,0.0,2.0,62.0,0.153846153846154,0.0,176.086996078491,7.0,6.0,44.6934,1.0,111.97
+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%2C9H2,0.0,20.0,15.39,7.69526627218935,19.0,4.5,20.0,2.0,4.1338,0.0,8.0,3.0,2.0,0.0,0.0,6.0,92.0,0.3,1.0,283.072993278503,9.0,11.0,77.579,0.0,27.05
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,3.0,2.0,3.0,0.0,2.0,0.0,1.3687,0.0,1.0,0.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,59.4749984741211,2.0,0.0,16.05,0.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,14.0,9.55102040816327,4.02216066481994,13.0,1.92,14.0,2.0,3.2712,0.0,5.0,0.0,0.0,0.0,0.0,1.0,66.0,0.0714285714285714,0.0,166.114995956421,6.0,11.0,52.77,0.0,45.82
+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%29,2.0,16.0,11.484375,5.915,15.0,3.8109640831758,16.0,5.0,2.1957,1.0,8.0,6.0,0.0,1.0,0.0,3.0,72.0,0.1875,1.0,212.192997932434,9.0,11.0,59.6975,2.0,98.64
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,12.0,10.0833333333333,3.39506172839506,12.0,1.5625,12.0,0.0,5.607,0.0,4.0,0.0,6.0,0.0,0.0,0.0,60.0,0.0,0.0,284.783992767334,5.0,6.0,56.502,0.0,0.0
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,2.0,32.0,27.24609375,12.4592592592593,31.0,8.69822485207101,32.0,11.0,3.0708,1.0,13.0,11.0,4.0,1.0,0.0,10.0,154.0,0.3125,1.0,456.244990348816,14.0,12.0,93.167,2.0,157.68
+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%2C1-2H3,0.0,33.0,25.6198347107438,10.5081216159933,31.0,6.11862643080125,33.0,4.0,6.54398,0.0,15.0,4.0,4.0,0.0,3.0,8.0,164.0,0.242424242424242,0.0,430.703988075256,16.0,12.0,108.156,0.0,59.32
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,6.125,2.52,8.0,1.8,8.0,0.0,2.9934,0.0,4.0,0.0,2.0,0.0,0.0,0.0,36.0,0.0,0.0,142.971996307373,5.0,6.0,36.462,0.0,0.0
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,1.0,15.0,13.0666666666667,5.36507936507936,15.0,3.5,15.0,2.0,2.164,0.0,7.0,3.0,3.0,0.0,0.0,3.0,72.0,0.2,0.0,262.454993247986,8.0,6.0,57.2555,0.0,49.36
+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%2C1-2H3,0.0,28.0,20.7270408163265,9.97229916897507,26.0,5.9972838388411,28.0,6.0,4.4059,0.0,16.0,6.0,1.0,0.0,0.0,7.0,132.0,0.25,1.0,355.671991348267,17.0,17.0,97.787,0.0,70.54
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,7.0,5.14285714285714,2.34375,7.0,1.5,7.0,0.0,0.561,0.0,3.0,0.0,0.0,0.0,3.0,0.0,30.0,0.0,0.0,86.072998046875,4.0,0.0,31.8951,1.0,27.64
+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%29,2.0,14.0,12.0714285714286,4.68,14.0,4.38781163434903,14.0,5.0,1.4617,0.0,7.0,6.0,0.0,0.0,0.0,3.0,68.0,0.214285714285714,0.0,208.153997421265,8.0,6.0,50.0405,2.0,112.86
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,14.0,12.0714285714286,5.77777777777778,14.0,3.27272727272727,14.0,4.0,1.2598,0.0,8.0,4.0,0.0,0.0,0.0,4.0,64.0,0.285714285714286,0.0,184.105995178223,9.0,6.0,49.121,0.0,52.6
+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%29,1.0,29.0,24.2711058263971,9.42768595041322,28.0,7.0387338608913,29.0,7.0,5.9275,0.0,12.0,5.0,4.0,1.0,0.0,6.0,146.0,0.206896551724138,0.0,428.686990737915,13.0,12.0,95.8458,1.0,130.16
+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%2C1-3H3,0.0,30.0,22.68,11.4075,28.0,7.33506944444444,30.0,3.0,6.37200000000001,0.0,17.0,3.0,0.0,0.0,0.0,9.0,140.0,0.3,0.0,348.271990776062,18.0,18.0,113.251,0.0,27.69
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0,12.0,10.0833333333333,3.80622837370242,12.0,2.25,12.0,3.0,3.007,0.0,5.0,1.0,2.0,0.0,0.0,1.0,58.0,0.0833333333333333,0.0,202.983995437622,6.0,6.0,49.6964,1.0,71.84
+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%29,2.0,29.0,24.2711058263971,11.4075,28.0,7.65052059755546,29.0,11.0,2.0263,1.0,13.0,11.0,0.0,1.0,0.0,9.0,138.0,0.310344827586207,1.0,392.263993263245,14.0,12.0,98.445,2.0,157.68
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,2.0,3.0,2.0,3.0,0.0,2.0,1.0,0.70628,0.0,1.0,1.0,1.0,0.0,0.0,0.0,6.0,0.0,0.0,61.4709987640381,2.0,0.0,11.466,0.0,23.79
+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%2C11H2,0.0,23.0,15.8790170132325,7.51300728407908,21.0,4.2603550295858,23.0,3.0,1.843,0.0,9.0,3.0,2.0,0.0,0.0,3.0,108.0,0.130434782608696,1.0,288.267993927002,10.0,11.0,74.0632,0.0,30.71
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,6.125,3.11111111111111,8.0,1.8,8.0,0.0,2.3296,0.0,4.0,0.0,0.0,0.0,0.0,1.0,34.0,0.125,0.0,96.0879974365234,5.0,6.0,36.533,0.0,0.0
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.0,21.0,19.047619047619,9.9039780521262,21.0,5.28979591836735,21.0,4.0,2.9463,0.0,8.0,4.0,1.0,0.0,0.0,9.0,96.0,0.428571428571429,0.0,289.632992744446,9.0,6.0,84.904,0.0,46.61
+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%29,2.0,19.0,14.409972299169,6.9632,18.0,3.99583766909469,19.0,5.0,3.2569,0.0,11.0,5.0,0.0,1.0,1.0,5.0,88.0,0.263157894736842,1.0,250.21799659729,12.0,10.0,73.8415,2.0,95.8
+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%29,1.0,15.0,13.0666666666667,5.915,15.0,3.8109640831758,15.0,4.0,3.0321,1.0,8.0,4.0,2.0,1.0,0.0,3.0,70.0,0.2,0.0,239.016994476318,9.0,6.0,60.9578,1.0,45.06
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,11.0,9.09090909090909,3.6,11.0,2.21453287197232,11.0,1.0,2.4395,0.0,5.0,1.0,0.0,1.0,7.0,1.0,52.0,0.0909090909090909,0.0,136.108996391296,6.0,0.0,47.3498,1.0,20.23
+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%2C1-2H3,0.0,18.0,16.0555555555556,6.9632,18.0,4.56599286563615,18.0,5.0,5.3687,0.0,8.0,5.0,3.0,0.0,0.0,6.0,86.0,0.333333333333333,1.0,339.502995491028,9.0,6.0,77.658,0.0,82.48
+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%29,1.0,24.0,19.3263888888889,8.39273356401384,23.0,5.78566732412886,24.0,3.0,5.1289,0.0,10.0,3.0,3.0,1.0,0.0,5.0,116.0,0.208333333333333,0.0,307.185991287231,11.0,12.0,82.4758,1.0,41.82
+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%29,2.0,22.0,17.3553719008264,8.02222222222222,21.0,5.0,22.0,4.0,4.1549,0.0,11.0,4.0,3.0,1.0,0.0,4.0,104.0,0.181818181818182,0.0,301.614992141724,12.0,12.0,75.9945,2.0,61.69
+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%29,2.0,16.0,14.0625,6.07438016528926,16.0,5.26446280991736,16.0,5.0,1.6576,0.0,7.0,5.0,0.0,0.0,0.0,4.0,76.0,0.25,1.0,222.21199798584,8.0,6.0,67.6434,2.0,91.26
+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%2C1-5H3,0.0,20.0,18.05,8.44444444444444,20.0,4.49632653061224,20.0,5.0,1.8443,0.0,7.0,5.0,0.0,0.0,0.0,7.0,94.0,0.35,0.0,258.167993545532,8.0,6.0,76.756,0.0,55.84
+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%29,1.0,16.0,14.0625,7.35,16.0,5.77777777777778,16.0,5.0,1.8306,1.0,9.0,5.0,0.0,1.0,0.0,4.0,72.0,0.25,0.0,206.139995574951,10.0,6.0,64.8968,1.0,57.42
+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%29,1.0,18.0,16.0555555555556,5.96982167352538,18.0,4.26666666666667,18.0,4.0,3.9902,0.0,8.0,4.0,1.0,0.0,0.0,5.0,90.0,0.277777777777778,0.0,272.56299495697,9.0,6.0,74.4552,1.0,57.37
+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%2C13H2,0.0,26.0,18.7810650887574,9.08734693877551,24.0,5.01925925925926,26.0,3.0,4.02588,0.0,10.0,4.0,1.0,0.0,0.0,6.0,122.0,0.230769230769231,1.0,319.689992904663,11.0,17.0,93.528,0.0,54.5
+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%29,1.0,25.0,20.3136,8.5895061728395,24.0,6.0464009518144,25.0,4.0,3.0633,0.0,13.0,5.0,4.0,0.0,0.0,6.0,122.0,0.24,1.0,350.614990234375,14.0,12.0,76.5485,0.0,71.48
+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%29,1.0,13.0,11.0769230769231,5.0242214532872,13.0,3.32409972299169,13.0,2.0,3.9914,0.0,7.0,2.0,2.0,1.0,1.0,2.0,60.0,0.153846153846154,0.0,209.010994911194,8.0,6.0,56.4768,1.0,32.59
+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%2C1-3H3,0.0,30.0,25.2622222222222,12.1427721594289,29.0,7.5712,30.0,6.0,4.1697,0.0,13.0,6.0,3.0,0.0,0.0,9.0,142.0,0.3,0.0,389.223989486694,14.0,12.0,100.448,0.0,69.48
+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%29,2.0,15.0,13.0666666666667,6.55401662049861,15.0,3.8109640831758,15.0,3.0,1.6869,0.0,9.0,3.0,0.0,0.0,2.0,4.0,68.0,0.266666666666667,1.0,190.140995979309,10.0,6.0,59.7055,2.0,61.27
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,18.0,19.0,9.8336483931947,19.0,8.0,18.0,8.0,6.3065,0.0,9.0,8.0,0.0,0.0,0.0,12.0,82.0,0.666666666666667,0.0,362.311002731323,10.0,0.0,95.575,0.0,171.32
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,15.0,16.0,7.35,16.0,5.77777777777778,15.0,3.0,4.8439,0.0,7.0,3.0,3.0,0.0,0.0,6.0,70.0,0.4,0.0,288.541995048523,8.0,0.0,74.55,0.0,45.61
+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,0.0,22.0,14.9173553719008,6.84,20.0,3.4425,22.0,4.0,3.9074,0.0,10.0,4.0,2.0,0.0,0.0,2.0,104.0,0.0909090909090909,1.0,295.087993621826,11.0,18.0,78.514,0.0,51.56
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0,23.0,21.0434782608696,7.92,23.0,4.98866213151927,23.0,8.0,3.9008,0.0,7.0,4.0,0.0,0.0,0.0,6.0,116.0,0.260869565217391,0.0,328.220994949341,8.0,6.0,88.2544,1.0,163.42
+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%2C1-2H3,0.0,28.0,20.7270408163265,9.0,26.0,5.09342560553633,28.0,3.0,6.1133,0.0,14.0,3.0,2.0,0.0,3.0,7.0,136.0,0.25,0.0,371.133990287781,15.0,12.0,103.304,0.0,35.53
+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%2C1-3H3,1.0,22.0,17.3553719008264,7.05078125,21.0,4.73338203067933,22.0,3.0,3.3415,0.0,10.0,4.0,1.0,1.0,3.0,6.0,108.0,0.272727272727273,1.0,285.648993492126,11.0,11.0,84.1998,1.0,50.94
+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%2C6H2,0.0,21.0,13.9591836734694,5.78,19.0,2.88,21.0,4.0,2.4847,0.0,8.0,5.0,2.0,0.0,0.0,3.0,102.0,0.142857142857143,2.0,289.056993484497,9.0,11.0,70.066,0.0,49.17
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,17.0,15.0588235294118,6.25,17.0,4.0,17.0,6.0,3.9731,0.0,8.0,4.0,0.0,0.0,0.0,5.0,82.0,0.294117647058824,0.0,265.141997337341,9.0,6.0,69.158,0.0,115.41
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,14.0,12.0714285714286,6.47750865051903,14.0,3.59183673469388,14.0,3.0,3.5141,0.0,7.0,3.0,0.0,0.0,3.0,5.0,62.0,0.357142857142857,0.0,194.193997383118,8.0,0.0,62.781,0.0,45.61
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,1.33333333333333,4.0,0.0,3.0,0.0,2.1425,0.0,1.0,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,162.820997238159,2.0,0.0,24.421,0.0,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,11.0,9.09090909090909,3.1640625,11.0,2.5,11.0,1.0,3.5617,0.0,4.0,1.0,4.0,0.0,0.0,1.0,54.0,0.0909090909090909,1.0,227.884994506836,5.0,6.0,48.484,0.0,12.89
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,20.0,21.0,11.552,21.0,9.58579881656805,20.0,11.0,3.0792,0.0,13.0,11.0,0.0,0.0,0.0,10.0,90.0,0.5,0.0,336.334999084473,14.0,0.0,89.327,0.0,159.7
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,1.0,11.0,9.09090909090909,4.13265306122449,11.0,2.21453287197232,11.0,3.0,1.1788,0.0,5.0,3.0,0.0,0.0,0.0,2.0,50.0,0.181818181818182,0.0,144.08499622345,6.0,6.0,39.4463,1.0,46.53
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,4.0,1.33333333333333,4.0,0.0,3.0,0.0,1.9864,0.0,1.0,0.0,3.0,0.0,0.0,0.0,12.0,0.0,0.0,118.369997024536,2.0,0.0,21.347,0.0,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.0,20.0,15.39,6.18549346016647,19.0,4.23140495867769,20.0,6.0,2.5572,0.0,9.0,6.0,0.0,0.0,0.0,3.0,98.0,0.15,1.0,264.224996566772,10.0,12.0,73.2131,2.0,106.35
+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%2C1-4H3,0.0,25.0,23.04,9.27392257121987,25.0,5.48960302457467,25.0,5.0,5.2429,0.0,7.0,5.0,5.0,0.0,2.0,8.0,124.0,0.32,1.0,385.293992996216,8.0,6.0,88.429,0.0,97.63
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,12.0,10.0833333333333,3.39506172839506,12.0,1.5625,12.0,0.0,3.6444,0.0,4.0,0.0,6.0,0.0,0.0,0.0,60.0,0.0,0.0,284.783992767334,5.0,0.0,57.846,0.0,0.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,1.0,25.0,17.8112,7.92,23.0,4.15879017013232,25.0,5.0,5.123,1.0,12.0,5.0,1.0,1.0,3.0,3.0,120.0,0.12,1.0,331.718994140625,13.0,6.0,93.198,1.0,78.2
+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%29,2.0,13.0,14.0,8.32,14.0,6.1875,13.0,7.0,0.40278,1.0,8.0,7.0,0.0,2.0,0.0,4.0,56.0,0.307692307692308,0.0,188.101996421814,9.0,0.0,50.7256,2.0,110.56
+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%2C1-2H3,2.0,18.0,13.4320987654321,5.32544378698225,17.0,3.0625,18.0,2.0,3.4237,0.0,9.0,2.0,0.0,0.0,0.0,2.0,88.0,0.111111111111111,0.0,212.162994384766,10.0,12.0,68.3416,2.0,40.46
+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%29,2.0,15.0,13.0666666666667,5.915,15.0,5.04,15.0,3.0,1.0094,0.0,7.0,3.0,1.0,0.0,0.0,2.0,70.0,0.133333333333333,1.0,213.586996078491,8.0,6.0,59.3464,2.0,69.19
+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%2C1-2H3,0.0,30.0,22.68,9.87128177393186,28.0,5.3890306122449,30.0,4.0,6.49018,0.0,14.0,4.0,2.0,0.0,3.0,7.0,146.0,0.233333333333333,0.0,486.053990364075,15.0,12.0,114.102,0.0,59.32
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,0.0,24.0,22.0416666666667,9.08734693877551,24.0,5.25,24.0,6.0,4.7768,0.0,8.0,2.0,3.0,0.0,2.0,8.0,118.0,0.333333333333333,0.0,333.160991668701,9.0,6.0,86.2954,1.0,120.9
+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%2C1-2H3,0.0,20.0,15.39,6.18549346016647,19.0,3.02958579881657,20.0,7.0,3.0791,0.0,8.0,7.0,0.0,0.0,0.0,5.0,98.0,0.25,1.0,305.231998443604,9.0,6.0,75.7092,0.0,123.04
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,1.0,8.0,6.125,2.52,8.0,1.8,8.0,2.0,0.9744,0.0,4.0,2.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,102.071997642517,5.0,6.0,32.5192,2.0,46.25
+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%2C1H3,0.0,18.0,13.4320987654321,5.76,17.0,2.87970615243343,18.0,3.0,2.2795,0.0,8.0,5.0,1.0,0.0,0.0,4.0,86.0,0.222222222222222,1.0,261.644995689392,9.0,10.0,67.728,0.0,76.54
+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%2C1-3H3,0.0,21.0,16.3718820861678,7.31985731272295,20.0,3.62130177514793,21.0,6.0,1.5879,0.0,7.0,6.0,0.0,0.0,0.0,5.0,100.0,0.238095238095238,1.0,260.163993835449,8.0,6.0,71.1122,0.0,59.08
+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%29,2.0,20.0,15.39,6.18549346016647,19.0,3.36596055514974,20.0,3.0,5.2574,0.0,9.0,3.0,2.0,1.0,6.0,2.0,98.0,0.1,0.0,285.064992904663,10.0,6.0,79.0426,2.0,52.82
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,9.0,7.11111111111111,2.72222222222222,9.0,1.70414201183432,9.0,1.0,2.009,0.0,4.0,1.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,112.086997032166,5.0,6.0,37.5808,1.0,20.23
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,18.0,11.1111111111111,4.3491124260355,16.0,2.20415224913495,18.0,3.0,2.5524,0.0,7.0,3.0,0.0,0.0,0.0,0.0,88.0,0.0,1.0,198.163995742798,8.0,16.0,68.0738,2.0,64.93
+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%29,1.0,14.0,12.0714285714286,5.77777777777778,14.0,3.96,14.0,4.0,2.4742,0.0,8.0,4.0,1.0,0.0,0.0,4.0,64.0,0.285714285714286,0.0,248.014995574951,9.0,6.0,57.9327,1.0,41.57
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,12.0,10.0833333333333,4.296875,12.0,3.515625,12.0,4.0,1.047,0.0,5.0,4.0,0.0,0.0,0.0,2.0,56.0,0.166666666666667,1.0,160.083995819092,6.0,0.0,41.265,0.0,44.76
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,8.0,6.125,2.08264462809917,8.0,1.8,8.0,0.0,1.2055,1.0,3.0,0.0,0.0,0.0,1.0,0.0,38.0,0.0,1.0,98.0839977264404,4.0,0.0,35.0522,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,5.0,6.0,2.22222222222222,6.0,3.0,5.0,0.0,2.5938,0.0,2.0,0.0,4.0,0.0,0.0,1.0,22.0,0.2,0.0,165.833995819092,3.0,0.0,30.988,0.0,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,1.0,9.0,10.0,5.76,10.0,5.53086419753086,9.0,5.0,1.2432,0.0,6.0,5.0,0.0,1.0,0.0,3.0,38.0,0.333333333333333,0.0,152.13399887085,7.0,0.0,43.6968,1.0,79.48
+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%2C1-3H3,1.0,21.0,16.3718820861678,6.84,20.0,4.49632653061224,21.0,4.0,2.9161,0.0,8.0,5.0,1.0,1.0,3.0,5.0,102.0,0.238095238095238,1.0,277.625993728638,9.0,11.0,76.6008,1.0,60.17
+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%2C1-2H3,0.0,30.0,22.68,9.87128177393186,28.0,5.3890306122449,30.0,4.0,6.17798,0.0,14.0,4.0,2.0,0.0,3.0,7.0,146.0,0.233333333333333,0.0,397.151989936829,15.0,12.0,107.954,0.0,59.32
+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%2C1-2H3,0.0,20.0,15.39,6.63520408163265,19.0,3.55555555555556,20.0,7.0,2.6501,0.0,9.0,8.0,0.0,0.0,0.0,5.0,96.0,0.25,1.0,305.235999107361,10.0,11.0,79.918,0.0,133.44
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,13.0,14.0,7.3125,14.0,7.04,13.0,3.0,3.4735,0.0,6.0,3.0,0.0,0.0,4.0,7.0,58.0,0.538461538461538,0.0,194.193997383118,7.0,0.0,64.777,0.0,45.61
+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%2C1-3H3,0.0,27.0,22.2908093278464,9.0,26.0,5.09342560553633,27.0,5.0,3.9521,0.0,7.0,5.0,5.0,0.0,2.0,7.0,134.0,0.259259259259259,2.0,379.24499130249,8.0,6.0,85.1307,0.0,76.85
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,15.0,13.0666666666667,5.36507936507936,15.0,3.5,15.0,6.0,2.9808,0.0,5.0,0.0,0.0,0.0,0.0,3.0,72.0,0.2,0.0,210.080995559692,6.0,6.0,52.908,0.0,137.46
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,10.0,11.0,4.79289940828402,11.0,4.44444444444444,10.0,4.0,2.6804,0.0,5.0,4.0,2.0,0.0,0.0,4.0,46.0,0.4,0.0,213.919996261597,6.0,0.0,42.4985,0.0,54.57
+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%29,2.0,37.0,29.554419284149,12.6975308641975,35.0,10.0017236426314,37.0,4.0,6.14620000000001,2.0,15.0,4.0,6.0,0.0,2.0,8.0,182.0,0.216216216216216,1.0,470.290987014771,16.0,12.0,120.2498,2.0,48.78
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,6.0,1.0,0.0833333333333333,4.0,0.00694444444444444,6.0,4.0,3.4448,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,3.0,123.896003723145,1.0,0.0,27.68,0.0,54.36
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,5.0,4.0,5.0,4.0,4.0,0.0,1.9777,0.0,3.0,0.0,2.0,0.0,0.0,1.0,14.0,0.25,0.0,106.938997268677,4.0,0.0,25.713,0.0,0.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,3.0,70.0,51.84,21.9657142857143,64.0,11.4667709912465,70.0,15.0,5.9714,0.0,22.0,15.0,0.0,3.0,4.0,8.0,350.0,0.114285714285714,6.0,826.531978607178,23.0,0.0,236.2074,3.0,182.42
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,16.0,14.0625,5.55765595463138,16.0,3.25,16.0,6.0,3.2892,0.0,5.0,0.0,0.0,0.0,0.0,3.0,78.0,0.1875,0.0,222.091995239258,6.0,6.0,57.645,0.0,137.46
+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%2C1-4H3,0.0,22.0,20.0454545454545,10.7142857142857,22.0,6.57439446366782,22.0,5.0,3.8751,0.0,12.0,5.0,0.0,0.0,3.0,9.0,100.0,0.409090909090909,0.0,298.257994651794,13.0,0.0,92.408,0.0,81.03
+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%2C1-7H3,0.0,21.0,22.0,11.522633744856,22.0,13.1944444444444,21.0,3.0,5.062,0.0,14.0,3.0,0.0,0.0,4.0,11.0,96.0,0.523809523809524,0.0,276.205992698669,15.0,0.0,92.845,0.0,35.53
+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%29,1.0,13.0,11.0769230769231,5.0242214532872,13.0,3.7037037037037,13.0,3.0,2.4335,0.0,7.0,3.0,1.0,0.0,0.0,3.0,60.0,0.230769230769231,0.0,187.564995765686,8.0,6.0,54.1577,1.0,32.34
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,3.0,2.0,3.0,0.0,2.0,0.0,1.4215,0.0,1.0,0.0,2.0,0.0,0.0,0.0,6.0,0.0,0.0,82.9169979095459,2.0,0.0,16.573,0.0,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,19.0,17.0526315789474,7.1358024691358,19.0,4.23140495867769,19.0,4.0,5.6015,0.0,8.0,4.0,4.0,0.0,0.0,5.0,92.0,0.263157894736842,0.0,356.89199256897,9.0,6.0,78.0115,0.0,54.57
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,9.0,7.11111111111111,2.72222222222222,9.0,1.46938775510204,9.0,1.0,2.009,0.0,3.0,1.0,0.0,0.0,0.0,0.0,42.0,0.0,0.0,112.086997032166,4.0,6.0,37.5808,1.0,20.23
+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%2C1-5H3,0.0,23.0,18.3402646502836,6.85714285714286,22.0,4.30839002267574,23.0,3.0,4.217,0.0,9.0,5.0,2.0,0.0,0.0,4.0,116.0,0.173913043478261,1.0,327.081992149353,10.0,11.0,86.584,0.0,57.26
+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%2C22H2,0.0,27.0,22.2908093278464,7.78799351000541,26.0,4.54320987654321,27.0,4.0,5.14488,0.0,10.0,5.0,8.0,0.0,0.0,4.0,140.0,0.148148148148148,1.0,433.119990348816,11.0,11.0,80.3119,1.0,103.91
+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%29,2.0,33.0,28.2387511478421,11.6201582673886,32.0,8.62809917355372,33.0,6.0,5.9721,1.0,16.0,6.0,9.0,2.0,0.0,8.0,164.0,0.242424242424242,0.0,483.633985519409,17.0,12.0,94.3106,2.0,83.64
+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%29,4.0,24.0,25.0,20.3136,25.0,24.0,24.0,6.0,1.1972,5.0,21.0,6.0,0.0,0.0,8.0,20.0,98.0,0.833333333333333,0.0,314.246994018555,22.0,0.0,109.031,7.0,140.41
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,1.0,8.0,6.125,3.11111111111111,8.0,2.22222222222222,8.0,2.0,0.9525,0.0,3.0,2.0,0.0,1.0,2.0,0.0,34.0,0.0,1.0,102.071997642517,4.0,0.0,30.59,1.0,32.59
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,16.0,14.0625,5.55765595463138,16.0,3.49519890260631,16.0,5.0,4.5885,0.0,7.0,5.0,3.0,0.0,0.0,4.0,78.0,0.25,1.0,315.480996131897,8.0,6.0,68.424,0.0,82.48
+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%2C1-2H3,1.0,24.0,19.3263888888889,7.08692476260044,23.0,4.34567901234568,24.0,5.0,3.4966,0.0,9.0,7.0,4.0,0.0,0.0,4.0,122.0,0.166666666666667,1.0,377.114993095398,10.0,11.0,82.3447,1.0,94.37
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,12.0,10.0833333333333,2.75,12.0,1.70132325141777,12.0,4.0,2.2426,0.0,4.0,4.0,0.0,0.0,0.0,0.0,64.0,0.0,1.0,200.195999145508,5.0,0.0,46.036,0.0,85.04
+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%29,1.0,14.0,12.0714285714286,5.77777777777778,14.0,4.88888888888889,14.0,3.0,3.3105,0.0,7.0,3.0,1.0,1.0,0.0,3.0,64.0,0.214285714285714,0.0,201.567995071411,8.0,6.0,57.3968,1.0,41.82
+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%2C1-2H3,0.0,16.0,14.0625,7.35,16.0,4.81663516068053,16.0,3.0,4.035,0.0,9.0,3.0,1.0,0.0,0.0,6.0,72.0,0.375,0.0,241.657996177673,10.0,6.0,71.064,0.0,45.61
+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%2C1-2H3,0.0,20.0,18.05,9.8496,20.0,6.12,20.0,6.0,1.5832,0.0,11.0,6.0,0.0,0.0,0.0,9.0,90.0,0.45,0.0,264.147993087769,12.0,6.0,69.314,0.0,78.9
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,15.0,13.0666666666667,5.36507936507936,15.0,3.5,15.0,9.0,-0.2631,0.0,5.0,3.0,0.0,0.0,0.0,3.0,72.0,0.2,1.0,216.068996429443,6.0,0.0,40.9446,0.0,147.18
+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%29,1.0,16.0,9.2421875,3.86776859504132,14.0,1.76,16.0,2.0,2.6864,0.0,6.0,3.0,0.0,0.0,0.0,1.0,76.0,0.0625,2.0,194.197998046875,7.0,15.0,57.2017,1.0,69.81
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.0,13.0,14.0,7.3125,14.0,5.48096885813149,13.0,7.0,0.3115,0.0,7.0,7.0,0.0,1.0,0.0,5.0,58.0,0.384615384615385,0.0,206.161997795105,8.0,0.0,56.7168,1.0,99.79
+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%29,4.0,22.0,20.0454545454545,10.7142857142857,22.0,7.90842872008325,22.0,10.0,2.642,2.0,12.0,10.0,0.0,2.0,0.0,6.0,100.0,0.272727272727273,0.0,328.28999710083,13.0,6.0,92.7496,4.0,185.96
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,1.0,2.0,0.0,2.0,0.0,1.0,1.0,-0.1849,0.0,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,28.0099992752075,1.0,0.0,7.121,0.0,17.07
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,14.0,15.0,6.55401662049861,15.0,7.875,14.0,5.0,5.1569,0.0,7.0,5.0,0.0,0.0,0.0,8.0,66.0,0.571428571428571,0.0,267.272001266479,8.0,0.0,77.565,0.0,110.96
+InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0,26.0,24.0384615384615,13.2231404958678,26.0,8.71005917159763,26.0,6.0,5.9339,0.0,15.0,2.0,0.0,0.0,6.0,12.0,118.0,0.461538461538462,0.0,340.205991744995,16.0,6.0,101.615,0.0,117.94
+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%2C1-3H3,7.0,37.0,27.0460189919649,8.79084287200832,34.0,3.51734072022161,37.0,10.0,-2.1639,1.0,10.0,10.0,1.0,5.0,0.0,1.0,198.0,0.027027027027027,0.0,471.699988365173,11.0,6.0,117.7689,8.0,203.05
\ No newline at end of file
diff --git a/cv/data/csv/LOAEL_topological.csv b/cv/data/csv/LOAEL_topological.csv
index da9a222..576d29d 100644
--- a/cv/data/csv/LOAEL_topological.csv
+++ b/cv/data/csv/LOAEL_topological.csv
@@ -1,440 +1,440 @@
-SMILES,fragC,VP-5,Kier2,VPC-4,VPC-5,VP-6,Kier3,khs.dsssP,ATSp1,khs.dO,khs.sOH,ATSp3,ATSc1,VP-0,MDEO-11,VP-1,VC-3,ATSm1,khs.aaN,MDEC-23,VP-2,ATSc3,ATSm2,ATSc4,TopoPSA,VP-3,ATSm4,geomShape
-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%2C4-6H2,1064.06994628906,2.58812427520752,6.01171875,2.23521614074707,3.84781551361084,1.76239788532257,3.12244892120361,0.0,1671.08520507812,0.0,0.0,2874.470703125,0.422011852264404,13.9321451187134,0.0,8.18894577026367,1.4749641418457,80.5380325317383,0.0,10.8951015472412,7.31041860580444,-0.0625816434621811,33.411247253418,0.0842152461409569,,4.8261604309082,54.1557273864746,0.674697756767273
-InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,1187.02001953125,1.93499660491943,4.67999982833862,1.33956229686737,1.57294845581055,1.09885156154633,2.75,0.0,944.191284179688,0.0,0.0,1397.30212402344,0.197275653481483,9.5512809753418,0.0,5.82355165481567,0.697213590145111,14.7199764251709,0.0,8.59655952453613,4.81365871429443,-0.022059790790081,15.9971113204956,0.0430801846086979,,3.68120312690735,18.3323707580566,0.666874289512634
-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,919.070007324219,1.83735752105713,8.22684288024902,3.2610764503479,4.27517080307007,1.0295535326004,4.56599283218384,,1788.92126464844,,,3077.27563476562,0.379887402057648,13.7354831695557,0.99135160446167,7.45107460021973,2.46805334091187,22.1778411865234,0.0,8.0069055557251,7.37605953216553,-0.167151227593422,20.7682266235352,0.116942562162876,89.870002746582,4.25868463516235,29.7924003601074,0.82385528087616
-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%29,1986.10998535156,2.0487334728241,15.0089235305786,1.17988204956055,1.52087438106537,1.23961889743805,10.2083330154419,0.0,1969.78576660156,0.0,3.0,2920.15380859375,0.998324871063232,17.9058933258057,0.381571412086487,9.6083583831787,0.73442941904068,43.2145195007324,0.0,15.6165952682495,6.78241920471191,0.51707923412323,39.6578788757324,-0.346795171499252,163.119995117188,4.42312240600586,54.6859321594238,0.820050358772278
-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%2C3-4H2,478.079986572266,2.69017839431763,5.17479181289673,5.94472932815552,5.07513189315796,1.70590054988861,2.65927982330322,0.0,1708.55078125,2.0,0.0,2885.89379882812,0.508817732334137,12.8249940872192,0.25,7.62444305419922,2.80946946144104,56.8876953125,0.0,6.99928522109985,8.20241355895996,-0.0395347066223621,31.5867538452148,-0.0138863427564502,385.959991455078,6.16645097732544,90.4400482177734,0.686772048473358
-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%29,573.059997558594,0.649015843868256,5.671875,0.36317178606987,0.55086213350296,0.399184584617615,3.70370364189148,0.0,735.499816894531,0.0,0.0,988.957946777344,0.364419013261795,8.51988410949707,0.0,4.72588682174683,0.275466829538345,22.5126934051514,0.0,1.88988161087036,2.85856318473816,0.368721663951874,16.6135902404785,-0.405190736055374,,1.61436033248901,20.7315120697021,0.987268030643463
-InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,205.050003051758,0.64647251367569,5.02422142028809,0.649613857269287,0.807590544223785,0.354987353086472,3.70370364189148,0.0,686.090454101562,1.0,1.0,954.267883300781,0.430065751075745,7.97065448760986,0.5,4.1460108757019,0.476120948791504,30.7489147186279,0.0,7.61591911315918,3.10079336166382,-0.18852624297142,18.2318420410156,0.202839002013206,46.5299987792969,1.77554035186768,27.9520568847656,0.81468665599823
-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%2C1H3,1212.08996582031,2.25339484214783,6.62224864959717,2.23980665206909,2.90940475463867,1.35009622573853,4.06559991836548,0.0,1635.85473632812,3.0,0.0,2799.35864257812,0.678459644317627,13.2194185256958,0.814325273036957,8.4912281036377,1.40758347511292,38.0917510986328,0.0,14.5546579360962,7.33503913879395,-0.0147260650992393,37.5815582275391,-0.0769924074411392,,4.6666431427002,51.4854469299316,0.631569564342499
-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%2C1H3,925.119995117188,1.95818734169006,9.87128162384033,1.81182384490967,2.28189277648926,1.12224113941193,5.79561042785645,0.0,1592.0673828125,4.0,0.0,2698.53637695312,0.557290196418762,14.921350479126,1.44224953651428,8.06582641601562,0.895420014858246,45.8987693786621,0.0,15.3983068466187,5.99667167663574,0.0411930680274963,36.3236694335938,-0.0091674504801631,71.5199966430664,4.25312232971191,63.7974739074707,0.657934367656708
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,419.010009765625,0.535497665405273,4.79289960861206,0.313275456428528,0.347867757081985,0.243633925914764,2.84444451332092,0.0,557.022033691406,0.0,0.0,706.748291015625,0.151841133832932,6.87234973907471,0.0,3.63309836387634,0.164266422390938,11.7744693756104,0.0,7.00378656387329,2.27315974235535,0.00200196006335318,11.6641836166382,0.0071904007345438,9.22999954223633,1.47491872310638,12.6641836166382,0.852396547794342
-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%2C1-4H3,3600.0400390625,2.07339024543762,15.7889270782471,1.36898148059845,1.51242673397064,1.06930863857269,10.053539276123,0.0,1593.48608398438,2.0,0.0,2116.28857421875,0.544975399971008,18.1681632995605,0.200000002980232,10.9991140365601,0.635919213294983,31.0978755950928,0.0,19.6782150268555,7.57551145553589,0.196051120758057,29.9925518035889,-0.035453774034977,52.5999984741211,5.35370397567749,42.6492881774902,0.631689846515656
-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%2C1H3,1015.08001708984,2.63785648345947,7.92000007629395,2.60053944587708,4.22801399230957,1.59174394607544,4.15879011154175,0.0,1613.55224609375,0.0,0.0,2821.77661132812,0.698850095272064,14.5674390792847,0.0,8.29586887359619,1.16459262371063,79.9714202880859,0.0,14.4412622451782,6.71203279495239,0.0519969090819359,34.6786918640137,0.0612847097218037,,5.16219615936279,71.5603637695312,0.751710057258606
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,39.0499992370605,0.0,1.85185182094574,1.19230616092682,0.376418590545654,0.0,2.66666674613953,0.0,353.738128662109,0.0,2.0,425.074951171875,0.341715097427368,5.37345790863037,0.5,2.5059130191803,1.90012776851654,31.687198638916,0.0,0.0,3.28422093391418,-0.170003339648247,12.5193958282471,0.119563356041908,40.4599990844727,0.878310084342957,23.5919132232666,0.691304266452789
-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%29,1559.11999511719,1.7058641910553,10.518627166748,1.30600559711456,1.75068759918213,0.910924196243286,6.84297513961792,0.0,1770.25183105469,2.0,1.0,2744.28588867188,0.883558392524719,15.3539524078369,0.94494080543518,8.92169284820557,0.78316992521286,45.5127906799316,0.0,7.11354064941406,6.36542463302612,0.523445844650269,41.0039138793945,-0.682976067066193,,4.01658630371094,57.1450538635254,0.93808525800705
-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%2C11-15H2,1752.05004882812,2.08001637458801,9.62975788116455,1.15266513824463,1.40609633922577,1.14152884483337,5.7619047164917,0.0,1432.98376464844,1.0,0.0,2092.19262695312,0.433755367994308,13.696403503418,0.0,8.39325332641602,0.546148478984833,27.3564777374268,1.0,13.3651676177979,6.05024814605713,-0.0241902191191912,28.2433586120605,0.0597036592662334,,4.38994264602661,36.5169448852539,0.803601622581482
-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%2C1-2H3,718.080017089844,1.36853063106537,7.55555534362793,1.58301293849945,2.44412589073181,0.787162601947784,5.26748991012573,1.0,819.64208984375,2.0,0.0,1175.302734375,0.454891264438629,11.7784557342529,0.5,7.89214563369751,1.09271574020386,34.0105018615723,0.0,5.46568870544434,6.06010055541992,0.308358460664749,33.4600944519043,-0.193633466959,103.730003356934,4.27851963043213,39.6421890258789,0.597903609275818
-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%2C1-3H3,1609.03002929688,1.19650459289551,13.0666666030884,0.157735019922256,0.111535504460335,0.757668137550354,13.0,0.0,732.109069824219,1.0,0.0,705.705749511719,0.0618683211505413,11.080849647522,0.0,6.85312223434448,0.141421362757683,17.4944458007812,0.0,0.0,4.6448860168457,0.0339780114591122,16.2458248138428,-0.0256960652768612,32.6699981689453,2.97465872764587,14.9965543746948,0.694944381713867
-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%29,883.049987792969,2.40812182426453,5.080078125,1.73547291755676,2.52521157264709,1.54974961280823,2.27555561065674,0.0,1298.21545410156,2.0,1.0,2410.76220703125,0.480063945055008,10.5196094512939,0.94494080543518,6.34832191467285,0.780680179595947,23.1854400634766,0.0,15.299859046936,5.25621271133423,-0.0201221220195293,23.0766162872314,-0.324326545000076,,4.06366586685181,40.6512336730957,0.671647071838379
-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%29,883.059997558594,1.07149112224579,5.78000020980835,2.35481786727905,2.13377785682678,0.590678095817566,2.88000011444092,0.0,1185.62878417969,2.0,1.0,2047.37646484375,0.539413750171661,10.9675388336182,0.650697648525238,5.95959186553955,1.04977834224701,22.4033718109131,1.0,5.42803478240967,4.95233535766602,0.011766810901463,21.99338722229,0.0456334538757801,,3.45281791687012,36.9275665283203,0.703430354595184
-InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,420.040008544922,1.63940167427063,3.0,1.27638912200928,2.11804819107056,0.989389538764954,1.171875,0.0,1058.34155273438,0.0,0.0,1908.05334472656,0.145797193050385,7.87578678131104,0.0,4.85597991943359,0.564040184020996,20.2077178955078,0.0,6.87156677246094,4.0163311958313,0.0696611776947975,19.5304851531982,-0.0235239528119564,,3.16962599754333,27.1199321746826,0.85596776008606
-InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,179.070007324219,0.284269422292709,4.79289960861206,0.504617691040039,0.386088639497757,0.146458253264427,4.44444465637207,1.0,341.682891845703,1.0,0.0,375.244720458984,0.62253075838089,7.6492862701416,0.0,3.57076072692871,0.553819298744202,35.1737976074219,0.0,1.0,2.79270768165588,0.545852959156036,24.6407566070557,-0.253500878810883,54.5699996948242,1.21125984191895,22.4316387176514,0.649633347988129
-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%2C1H3,199.029998779297,0.499630033969879,2.55999994277954,0.343271672725677,0.418364018201828,0.21403905749321,1.24099719524384,0.0,427.274810791016,0.0,1.0,658.041564941406,0.358482718467712,5.20286798477173,0.0,2.94723916053772,0.192386731505394,12.3234071731567,0.0,6.89817905426025,2.03756427764893,0.0846905708312988,12.6604595184326,-0.0559304244816303,46.5299987792969,1.35615253448486,12.9925518035889,0.715137004852295
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,420.010009765625,0.861140131950378,4.48148155212402,0.491756230592728,0.650328814983368,0.345625728368759,2.26843094825745,,761.106994628906,,,1113.91076660156,0.0548681356012821,7.14336585998535,0.0,4.21164083480835,0.220051839947701,13.7744693756104,,11.3998241424561,2.88317441940308,-0.00858548190444708,14.3320922851562,-0.00100874260533601,20.2299995422363,1.9888436794281,17.9962768554688,0.726747453212738
-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%29,659.030029296875,0.64602142572403,5.18559551239014,1.13498711585999,1.19711399078369,0.362743228673935,3.27272725105286,0.0,748.925903320312,0.0,1.0,1095.64196777344,0.2834792137146,8.95737648010254,0.0,4.45737600326538,0.522541344165802,15.9089260101318,0.0,5.60977554321289,3.29031252861023,0.193345576524734,15.3286466598511,-0.0716546773910522,41.8199996948242,2.30096840858459,20.8266448974609,0.896302223205566
-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%29,814.059997558594,1.0059118270874,4.88842964172363,2.49291849136353,2.29290461540222,0.732898950576782,3.22560000419617,0.0,1070.0537109375,0.0,1.0,1677.45690917969,0.280997186899185,10.4608125686646,0.0,5.41081285476685,1.66592991352081,23.3421745300293,0.0,0.0,5.17838335037231,0.231188908219337,20.1949462890625,-0.175473555922508,,3.26831603050232,31.3670425415039,0.799461543560028
-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%29,690.039978027344,0.854770064353943,5.91499996185303,1.44158387184143,2.15218544006348,0.55296003818512,3.5,0.0,985.820251464844,0.0,1.0,1440.13098144531,0.299844205379486,10.1821212768555,0.0,5.79449319839478,0.550634443759918,23.036678314209,0.0,5.60977554321289,4.01505756378174,0.20555567741394,19.6682167053223,-0.0877036303281784,67.120002746582,3.09059166908264,29.505786895752,0.696150779724121
-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%29,2434.05004882812,1.63872146606445,9.66686534881592,2.16961765289307,2.81161236763,0.856932818889618,5.9903998374939,0.0,1854.10339355469,1.0,1.0,3001.64086914062,0.423524558544159,17.1222381591797,0.200000002980232,8.88699150085449,1.98922491073608,30.0433826446533,0.0,12.9147500991821,7.72060489654541,-0.0263460818678141,30.1869125366211,0.110904671251774,62.1300010681152,4.23605346679688,49.259334564209,0.806100726127625
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,217.029998779297,0.32458508014679,2.72222232818604,0.342518478631973,0.306271016597748,0.0909610167145729,1.70414197444916,0.0,417.245635986328,0.0,1.0,567.394409179688,0.09298737347126,4.83396482467651,0.0,2.53899097442627,0.244108095765114,10.4944448471069,0.0,5.85380077362061,1.81825315952301,-0.0267242919653654,9.66446208953857,-0.000209629492019303,72.2699966430664,1.05158722400665,11.8823909759521,0.669765293598175
-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%2C1-3H3,1301.06005859375,1.24813079833984,6.84000015258789,1.63339912891388,1.64580571651459,0.681388914585114,4.4963264465332,0.0,1274.09997558594,1.0,0.0,1977.39721679688,0.467361837625504,12.6985683441162,0.0,6.92963314056396,1.70994091033936,30.3416557312012,0.0,8.45763683319092,6.18760967254639,-0.0536391399800777,25.1389274597168,0.114303968846798,,3.24919033050537,35.7742614746094,0.554880321025848
-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%2C5-6H2,558.070007324219,1.58332753181458,5.78000020980835,1.81168293952942,2.30941414833069,0.923632979393005,3.19113564491272,0.0,1161.53796386719,1.0,0.0,1948.89733886719,0.554324805736542,11.1354570388794,0.0,6.50082206726074,0.779419720172882,40.0660972595215,0.0,11.1995935440063,5.09187793731689,0.0519745349884033,26.4794769287109,-0.0421551801264286,,3.95567321777344,48.1667518615723,0.780361115932465
-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%29,415.070007324219,0.836329340934753,5.36507940292358,0.914551973342896,0.938388526439667,0.424434900283813,3.81096410751343,0.0,945.834899902344,2.0,1.0,1435.90881347656,0.446834176778793,8.37303352355957,0.94494080543518,4.69895887374878,0.576769828796387,24.9456043243408,0.0,5.78095483779907,3.52357959747314,0.282069772481918,25.2246952056885,-0.266479015350342,110.360000610352,2.2693989276886,31.6079387664795,0.6694016456604
-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%29,1031.08996582031,2.33010578155518,9.0,2.01674127578735,2.89702010154724,1.30397474765778,4.54321002960205,0.0,2032.32336425781,1.0,1.0,3443.98071289062,0.530870735645294,15.4774780273438,0.25,8.70614337921143,0.99232703447342,52.1271514892578,0.0,20.3441314697266,6.79236841201782,0.0137826073914766,35.8764953613281,-0.0387717559933662,26.0200004577637,4.88291597366333,66.8488464355469,0.783447623252869
-InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,124.040000915527,0.224254429340363,3.23966932296753,0.184552550315857,0.146361693739891,0.055412694811821,2.0,0.0,346.908172607422,0.0,1.0,438.279449462891,0.282010853290558,4.57369136810303,0.0,2.34381866455078,0.120451420545578,10.8544330596924,2.0,2.62074136734009,1.43925964832306,-0.139307796955109,10.1630182266235,0.0910447984933853,,0.805794417858124,10.9379043579102,0.843845307826996
-InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,547.070007324219,0.351152956485748,6.47750854492188,0.567122519016266,0.595967471599579,0.093300461769104,5.48096895217896,1.0,435.819030761719,1.0,1.0,538.532897949219,0.707244455814362,8.77592658996582,0.16666667163372,4.08839130401611,0.358251690864563,23.8827476501465,0.0,2.0,2.69294548034668,0.625794887542725,24.4017448425293,-0.375981628894806,87.1600036621094,1.61650276184082,24.308967590332,0.915779411792755
-InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,91.0199966430664,0.0,2.22222232818604,0.229144126176834,0.0,0.0,3.0,0.0,171.350662231445,1.0,1.0,163.172256469727,0.19309838116169,3.56256866455078,0.5,1.53128433227539,0.222420245409012,7.54893827438354,0.0,0.0,1.08548259735107,0.0317592620849609,5.66418409347534,-0.015347714535892,37.2999992370605,0.36509120464325,5.32836771011353,0.651114106178284
-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%2C1H3,1645.06005859375,1.88280165195465,9.42768573760986,1.6135162115097,2.05933499336243,0.90139901638031,4.85492658615112,0.0,1784.80627441406,2.0,0.0,2972.5234375,0.590445935726166,15.1631107330322,0.25,8.78829956054688,0.82171767950058,31.8178520202637,0.0,17.7196140289307,6.45910167694092,0.0550541058182716,33.8510971069336,-0.00748017523437738,67.870002746582,4.48398685455322,52.2511749267578,0.840982377529144
-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%2C1-2H3,1279.11999511719,1.63108313083649,11.9234399795532,1.52536106109619,1.61464357376099,0.844091057777405,7.77520656585693,0.0,1591.83251953125,4.0,0.0,2533.02392578125,1.09509515762329,16.8212966918945,1.19526600837708,9.02097034454346,0.889720618724823,49.0001564025879,0.0,16.348331451416,6.38787317276001,0.0322687290608883,39.6269454956055,0.157793343067169,107.650001525879,4.08555507659912,66.6871337890625,0.902195990085602
-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%2C1-4H3,1027.08996582031,3.24008440971375,9.83364868164062,4.71259880065918,5.73584890365601,1.84157657623291,7.37279987335205,1.0,1081.07934570312,2.0,0.0,1486.51208496094,0.866661727428436,13.9392910003662,0.200000002980232,9.76392078399658,2.54792833328247,41.552734375,0.0,3.79021191596985,9.78234958648682,0.359758257865906,38.9669189453125,-0.214574784040451,138.259994506836,7.77814102172852,46.610107421875,0.939750969409943
-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%2C1-2H3,310.029998779297,0.381072014570236,3.40828394889832,0.388455599546432,0.43373367190361,0.162390694022179,1.99111115932465,0.0,481.896209716797,0.0,0.0,662.774597167969,0.186346635222435,5.79499959945679,0.0,2.92775654792786,0.23848395049572,11.4944448471069,0.0,5.85380077362061,2.00138759613037,-0.0213753432035446,10.9965543746948,0.0269944109022617,61.2700004577637,1.2537579536438,13.8823909759521,0.79867160320282
-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%29,1323.11999511719,1.67014670372009,10.15625,1.61584210395813,2.03703379631042,0.798663198947906,5.9903998374939,0.0,1797.48583984375,3.0,1.0,2938.35815429688,0.9834765791893,15.4010343551636,1.42381393909454,8.21883106231689,0.876264572143555,39.5745086669922,3.0,6.484206199646,5.96617937088013,0.859729170799255,40.5504531860352,-0.780903875827789,149.059997558594,4.00885057449341,61.153377532959,0.419712692499161
-InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,602.030029296875,0.900659799575806,5.77777767181396,0.842932224273682,1.24959719181061,0.289362192153931,3.27272725105286,0.0,850.168762207031,1.0,0.0,1197.02795410156,0.251544624567032,9.16056346893311,0.0,5.13025808334351,0.461833924055099,22.8472099304199,0.0,6.68071794509888,3.59393000602722,-0.0649284422397614,16.7823848724365,0.0821291282773018,20.3099994659424,2.16240191459656,25.370813369751,0.93807202577591
-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%29,328.040008544922,0.62962019443512,5.02422142028809,0.613013684749603,0.746724545955658,0.338086396455765,3.70370364189148,0.0,647.093994140625,1.0,1.0,898.19140625,0.397545427083969,7.83676099777222,0.5,4.07906436920166,0.4567950963974,23.0361614227295,0.0,7.61591911315918,3.02866840362549,-0.149943381547928,16.2801055908203,0.153265193104744,46.5299987792969,1.7232232093811,21.4486885070801,0.890387117862701
-InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,493.059997558594,0.458048462867737,4.296875,0.610594511032104,0.77232825756073,0.147138029336929,2.25,0.0,459.26708984375,2.0,1.0,682.207336425781,0.329452127218246,6.59691476821899,0.721124768257141,3.43890500068665,0.274059772491455,15.4033708572388,0.0,2.94168281555176,2.29596590995789,-0.0802217423915863,14.4361352920532,0.165720090270042,83.870002746582,1.54469537734985,18.183126449585,0.832856118679047
-InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,469.010009765625,0.78468644618988,5.02422142028809,0.27578341960907,0.359116762876511,0.286372244358063,3.0,,739.75537109375,,,995.543273925781,0.0349450334906578,7.27350282669067,0.0,4.32136726379395,0.16666667163372,13.3599882125854,0.0,8.07939052581787,2.85705089569092,-0.00495727034285665,14.3323707580566,0.00224458891898394,12.0299997329712,1.83625328540802,14.664740562439,0.699293375015259
-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%2C1-2H3,982.070007324219,1.30102252960205,7.2664361000061,1.84633195400238,2.38298010826111,0.637437582015991,4.5211181640625,0.0,1252.76318359375,0.0,1.0,2098.84814453125,0.653690218925476,12.0025844573975,0.0,6.57369041442871,0.895032346248627,28.7750473022461,2.0,10.6419916152954,5.12041521072388,0.308598518371582,26.4063720703125,-0.154609903693199,,3.36422657966614,40.0668334960938,0.613468647003174
-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%2C1-2H3,1279.11999511719,1.62229692935944,11.9234399795532,1.51725947856903,1.67334222793579,0.777594983577728,7.77520656585693,0.0,1589.17639160156,4.0,0.0,2525.96899414062,1.03641247749329,16.8212966918945,1.19526600837708,9.02097034454346,0.889720618724823,49.0001564025879,0.0,16.4123420715332,6.38787317276001,0.0694577023386955,39.6269454956055,0.209552764892578,95.9700012207031,4.06935214996338,66.6871337890625,0.756027042865753
-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%29,1301.05004882812,1.53277182579041,9.1065092086792,1.15082085132599,1.68115019798279,0.855477392673492,5.05785131454468,0.0,1321.29565429688,1.0,1.0,1992.24499511719,0.409995883703232,12.944260597229,0.16666667163372,7.25168132781982,0.503632485866547,29.98166847229,0.0,12.629186630249,4.7013840675354,0.0765572935342789,23.4468479156494,-0.0837278589606285,52.9000015258789,3.31982350349426,37.5338325500488,0.719346821308136
-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%2C1-6H3,2674.02001953125,2.00089740753174,7.71349859237671,2.30519413948059,3.06555581092834,1.47243213653564,5.86419773101807,0.0,1496.17565917969,0.0,0.0,2265.7607421875,0.264223396778107,15.2253408432007,0.0,8.71005249023438,2.23130679130554,23.1344566345215,0.0,12.8862371444702,8.23207950592041,-0.121629260480404,24.1627388000488,0.126548826694489,,4.46923065185547,31.2182064056396,0.474911749362946
-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%29,849.070007324219,0.838843941688538,6.07438039779663,0.906518399715424,1.14153695106506,0.592630088329315,4.81663513183594,0.0,965.335815429688,0.0,0.0,1408.24291992188,0.453916877508163,10.3901281356812,0.0,5.5685772895813,1.04173386096954,25.8726825714111,0.0,1.63976919651031,4.39143514633179,0.345910608768463,19.7797756195068,-0.34142929315567,84.2699966430664,2.19350671768188,26.4238719940186,0.891754984855652
-InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,842.059997558594,4.66457080841064,8.31999969482422,3.29203581809998,4.97582483291626,3.33097386360168,7.03999996185303,1.0,974.154479980469,0.0,0.0,1127.88452148438,0.323851048946381,12.3679056167603,0.0,10.1785268783569,2.19089031219482,39.5826110839844,0.0,0.0,10.1363344192505,0.179173097014427,35.3139381408691,-0.112907931208611,110.959999084473,7.97686815261841,35.5415649414062,0.851382195949554
-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%29,2375.0400390625,1.67344260215759,9.46745586395264,2.01114583015442,2.46924066543579,0.956637501716614,6.26086950302124,0.0,1784.17150878906,2.0,0.0,2818.32080078125,0.322954326868057,16.5122680664062,0.200000002980232,8.94314670562744,1.94124782085419,28.268913269043,0.0,15.0729455947876,7.67917585372925,-0.0327445641160011,28.5227279663086,0.110887348651886,49.4099998474121,4.18027067184448,44.2630577087402,0.761495769023895
-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%29,1059.06005859375,1.01166152954102,9.33333301544189,0.624083042144775,0.76693993806839,0.466844409704208,6.57439422607422,0.0,1154.24035644531,0.0,2.0,1644.35974121094,0.545628249645233,12.2241535186768,0.125,6.50499582290649,0.465428918600082,25.8178520202637,0.0,13.166036605835,4.43130016326904,0.366854697465897,25.6572933197021,-0.153221637010574,83.6399993896484,2.66047382354736,31.6538467407227,0.632735848426819
-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%2C1H3,2812.06005859375,1.71282732486725,13.2366228103638,0.792209148406982,0.89466255903244,0.997945070266724,9.33333301544189,0.0,1141.31848144531,1.0,3.0,1412.19299316406,0.743053436279297,14.8610677719116,1.18558597564697,9.37305450439453,0.434377789497375,28.6468143463135,0.0,9.08999061584473,6.68467664718628,-0.271552234888077,26.6567363739014,0.193350970745087,,4.4690318107605,34.8611717224121,0.684271156787872
-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%2C1-5H3,1179.07995605469,1.20343482494354,7.69526624679565,2.28161263465881,2.32910418510437,0.83614456653595,4.79500532150269,1.0,1015.37396240234,0.0,0.0,1499.4052734375,0.630293905735016,13.6243352890015,0.0,8.54900932312012,1.25119972229004,34.1815376281738,2.0,3.68766331672668,6.87244129180908,0.608582198619843,34.3502769470215,-0.537240862846375,,4.94086647033691,40.5818176269531,0.883274614810944
-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%2C1-3H3,1343.05004882812,1.35917091369629,10.0957336425781,1.01732325553894,1.24769401550293,0.665517926216125,5.5,0.0,1334.69348144531,1.0,0.0,1997.73583984375,0.578891754150391,13.4061155319214,0.0,7.13197898864746,0.475062340497971,26.4578647613525,0.0,15.3845834732056,4.82536888122559,-0.0486200042068958,26.7122039794922,0.0168191213160753,57.1199989318848,3.31057119369507,38.7602233886719,0.864116728305817
-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%2C1-4H3,919.080017089844,1.13548028469086,7.55555534362793,1.9523332118988,1.91710007190704,0.719065248966217,4.89795923233032,1.0,857.450866699219,0.0,0.0,1238.54113769531,0.703675091266632,12.5853700637817,0.0,8.03929996490479,1.08899080753326,33.596019744873,2.0,4.24583578109741,6.29980134963989,0.528901278972626,33.5159034729004,-0.573728740215302,,4.40957260131836,37.747444152832,0.767211437225342
-InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,1548.07995605469,2.37065768241882,9.87128162384033,1.79032766819,2.40507578849792,1.20155489444733,5.38903045654297,0.0,1849.86596679688,2.0,3.0,3080.41528320312,0.726965606212616,15.6805086135864,1.87071561813354,8.94531059265137,0.962798416614532,40.719554901123,0.0,17.8811626434326,6.93182516098022,0.0549180395901203,34.6087532043457,-0.0242920722812414,45.060001373291,4.77017259597778,59.1099891662598,0.686267971992493
-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%2C3-6H2,689.070007324219,0.820564091205597,8.16326522827148,0.482632219791412,0.582626938819885,0.435204148292542,5.01760005950928,0.0,775.865539550781,2.0,2.0,1093.81860351562,0.452524721622467,9.12686347961426,0.890898704528809,5.05559730529785,0.242897748947144,21.592321395874,0.0,8.56995296478271,3.16002416610718,-0.201133251190186,19.9338550567627,0.185668662190437,95.8600006103516,1.95212042331696,26.5386943817139,0.594370067119598
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,234.029998779297,1.49891066551208,2.55999994277954,1.08230459690094,1.64560723304749,0.654291927814484,1.24099719524384,0.0,866.390319824219,0.0,0.0,1327.99682617188,0.0788777470588684,6.95313692092896,0.0,4.46010112762451,0.723287105560303,22.6154937744141,0.0,5.24148273468018,4.12341165542603,0.0322421565651894,16.3417263031006,-0.00359984207898378,79.9300003051758,2.80100440979004,18.011510848999,0.868200242519379
-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%2C1-2H2,3600.0400390625,2.07339024543762,15.7889270782471,1.36898148059845,1.51242673397064,1.06930863857269,10.053539276123,0.0,1593.48608398438,2.0,0.0,2116.28857421875,0.544975399971008,18.1681632995605,0.200000002980232,10.9991140365601,0.635919213294983,31.0978755950928,0.0,19.6782150268555,7.57551145553589,0.196051120758057,29.9925518035889,-0.035453774034977,52.5999984741211,5.35370397567749,42.6492881774902,0.691774129867554
-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%29,1548.10998535156,1.62744808197021,9.87128162384033,1.5876008272171,2.12308406829834,0.92382663488388,6.25,0.0,1861.99328613281,3.0,1.0,2965.01293945312,0.937405407428741,15.5755205154419,1.42381393909454,9.08284759521484,1.03127980232239,40.2145195007324,2.0,12.0524072647095,6.9802942276001,0.329416751861572,42.0518951416016,-0.195908635854721,144.960006713867,4.45881652832031,56.9344596862793,0.794673144817352
-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%2C1-4H3,2257.10009765625,2.78211879730225,9.08734703063965,2.61995220184326,4.07311487197876,1.99843728542328,5.25,1.0,1402.91235351562,1.0,0.0,2281.82055664062,0.847825825214386,16.3997764587402,0.0,11.0057945251465,1.51140880584717,40.7304763793945,0.0,6.61022710800171,8.6869421005249,0.409922629594803,41.3741683959961,-0.496214866638184,,6.5478982925415,53.6489486694336,0.8475701212883
-InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,493.049987792969,0.196669667959213,5.61224508285522,1.82388865947723,1.03849744796753,0.120067939162254,6.25,0.0,637.70361328125,0.0,1.0,762.169738769531,0.290997445583344,8.55198383331299,0.0,4.66511678695679,1.64897918701172,20.3966674804688,0.0,0.333333343267441,4.09999752044678,0.0626395270228386,16.0557765960693,0.0446662381291389,79.4800033569336,2.37295699119568,16.3555641174316,0.862831056118011
-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%2C1-4H3,953.070007324219,1.46216881275177,4.59183692932129,2.73846316337585,2.89687371253967,0.949123322963715,2.55999994277954,0.0,1264.86157226562,1.0,1.0,2182.4951171875,0.409628808498383,11.1535177230835,0.25,6.18499040603638,1.85454320907593,26.1166439056396,0.0,1.70914804935455,6.10947704315186,0.284503877162933,23.6932239532471,-0.255518347024918,,3.87813925743103,37.7505989074707,0.958741903305054
-InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,3.03999996185303,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,88.1253967285156,2.0,0.0,62.2679405212402,0.193335801362991,2.78045749664307,1.5,1.60356748104095,0.0,49.5814971923828,0.0,0.0,0.327326834201813,0.0483339503407478,26.5859260559082,0.0,57.2000007629395,0.0,0.0,
-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%2C1-5H3,1344.06994628906,1.37451136112213,7.51300716400146,2.04905915260315,2.01285099983215,0.86203408241272,5.0,0.0,1244.02990722656,4.0,0.0,2030.50219726562,0.174059242010117,12.9665775299072,1.44224953651428,6.81359148025513,1.80359256267548,25.1778411865234,0.0,6.73137187957764,6.10735082626343,-0.068744421005249,23.878604888916,-0.0349917598068714,80.3099975585938,3.35925102233887,37.5400085449219,0.922083973884583
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,601.099975585938,2.86309313774109,6.07438039779663,4.84628915786743,4.73431158065796,2.40738558769226,3.76923084259033,1.0,1121.36865234375,1.0,0.0,1659.59936523438,0.716129004955292,12.3805389404297,0.0,9.28397274017334,2.52608823776245,43.8515243530273,0.0,0.81649661064148,10.0856027603149,0.404795527458191,40.168758392334,-0.377963572740555,,8.24663734436035,42.0769119262695,0.757625222206116
-InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,214.039993286133,0.409326761960983,4.13265323638916,0.422969400882721,0.37721773982048,0.162500277161598,2.5,0.0,452.202880859375,1.0,0.0,615.223083496094,0.115254864096642,5.99004125595093,0.0,3.06374406814575,0.237529680132866,13.9964895248413,0.0,5.65685415267944,2.08167314529419,0.0221574641764164,12.8276100158691,-0.023359015583992,32.6699981689453,1.32276964187622,15.4924955368042,0.816319525241852
-InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,139.029998779297,0.0,3.20000004768372,0.115470051765442,0.0258198883384466,0.0,3.0,0.0,140.110855102539,0.0,3.0,119.19588470459,0.285273432731628,3.33320450782776,0.908560276031494,1.707151055336,0.129099443554878,8.32340717315674,0.0,2.0,1.01897192001343,-0.142636716365814,5.99627590179443,0.0,60.689998626709,0.421498209238052,6.21312189102173,0.770131707191467
-InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,373.010009765625,0.984832167625427,4.48148155212402,0.582054376602173,0.747986555099487,0.444089740514755,2.47933888435364,0.0,839.405395507812,0.0,0.0,1209.32849121094,0.0253396593034267,7.83004570007324,0.0,4.54899740219116,0.355648905038834,20.7127532958984,0.0,11.6507186889648,3.31280851364136,-0.00412112940102816,15.9517374038696,-0.000300812884233892,0.0,2.166836977005,19.9034748077393,0.727599561214447
-InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,289.040008544922,1.30242133140564,2.72222232818604,1.64162218570709,1.45725953578949,0.48155152797699,1.70414197444916,0.0,763.342895507812,0.0,0.0,1028.15576171875,0.190474957227707,7.25813055038452,0.0,4.15748739242554,0.717130899429321,21.9754829406738,0.0,1.0,3.81346583366394,0.204911604523659,15.0064668655396,-0.139732643961906,,2.96736240386963,20.6834526062012,0.615274667739868
-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%2C1-2H3,2308.07006835938,2.0341055393219,13.9212312698364,1.62817847728729,2.15611481666565,1.02680778503418,8.56123638153076,0.0,1943.15148925781,1.0,0.0,2992.16235351562,0.85607236623764,18.1510906219482,0.0,10.348219871521,0.953950762748718,39.4619522094727,0.0,27.529483795166,7.60285806655884,0.110706396400928,38.6543998718262,0.0960428789258003,68.5500030517578,4.87599515914917,55.2004165649414,0.988197565078735
-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%29,374.059997558594,0.269578874111176,6.69421482086182,0.284740597009659,0.283994674682617,0.0865333676338196,5.28925609588623,0.0,366.863006591797,1.0,3.0,406.310699462891,0.345785915851593,6.05009365081787,1.16253924369812,3.22218060493469,0.229099437594414,14.8178520202637,0.0,2.14913988113403,2.05428457260132,-0.132803082466125,12.2421007156372,0.080247737467289,93.3600006103516,1.10583126544952,14.3762331008911,0.687373220920563
-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%2C1-3H3,1997.06005859375,2.39987826347351,9.24038028717041,3.09238886833191,3.23703503608704,1.27447426319122,5.43751811981201,0.0,1846.8603515625,1.0,0.0,2904.3125,0.583863437175751,17.1422424316406,0.0,9.66043758392334,1.81872248649597,42.767822265625,0.0,18.6765785217285,8.30781841278076,0.0362757034599781,35.6933670043945,0.0457729212939739,26.2999992370605,5.83561897277832,61.0287780761719,0.699665665626526
-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%29,231.050003051758,1.15106785297394,4.47258996963501,1.02386450767517,1.37711954116821,0.612984657287598,2.24000000953674,0.0,1003.21527099609,1.0,1.0,1657.2158203125,0.351704865694046,8.87986373901367,0.5,4.82013893127441,0.600024223327637,32.3344345092773,1.0,10.3580589294434,3.79642915725708,-0.022724574431777,20.9000301361084,-0.166245371103287,50.189998626709,2.50419282913208,36.2423324584961,0.875243008136749
-InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,336.079986572266,1.7229015827179,5.55765581130981,2.77381730079651,2.73961186408997,0.954301357269287,3.49519896507263,1.0,1016.98089599609,0.0,0.0,1558.91845703125,0.504551112651825,12.3475112915039,0.0,7.66249656677246,1.4627867937088,53.2398338317871,0.0,5.65685415267944,6.97092723846436,0.310848027467728,36.0421905517578,-0.241101905703545,69.5899963378906,5.08245897293091,57.1789360046387,0.773333072662354
-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%2C1-3H3,682.090026855469,2.41595697402954,6.18549346923828,2.97250461578369,3.92145895957947,1.37274444103241,4.79500532150269,0.0,1790.22680664062,2.0,0.0,2894.41381835938,0.416964501142502,13.2579307556152,0.5,7.40593099594116,2.69251680374146,50.4519729614258,0.0,5.65685415267944,7.9176812171936,0.250029951334,37.1067924499512,0.0220525972545147,74.3000030517578,4.49834871292114,52.1278686523438,0.815859735012054
-InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,397.0,0.829344630241394,4.296875,0.38490018248558,0.5,0.320750147104263,2.25,0.0,707.348266601562,0.0,0.0,987.413391113281,0.0,6.77350282669067,0.0,4.07136726379395,0.16666667163372,12.0,0.0,9.4902057647705,2.73205089569092,0.0,13.0,0.0,0.0,1.88091146945953,14.0,0.726026296615601
-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,334.070007324219,2.29146075248718,5.78000020980835,2.61526226997375,3.14166283607483,1.36948323249817,3.19113564491272,0.0,1811.25793457031,2.0,0.0,3058.81372070312,0.269040733575821,12.6832818984985,0.5,7.31895685195923,1.2711638212204,57.5277061462402,0.0,12.8784227371216,6.39008474349976,-0.0105730900540948,36.2593193054199,-0.0523757971823215,42.5200004577637,4.74743032455444,71.5430374145508,0.869909763336182
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,114.040000915527,0.0441941730678082,1.63265311717987,0.0754441767930984,0.0662912577390671,0.0,0.979591846466064,0.0,212.850067138672,0.0,0.0,248.555191040039,0.143685355782509,3.20710682868958,0.0,1.70710682868958,0.0625,7.43995237350464,0.0,0.5,1.03033006191254,0.0580769814550877,7.19091415405273,-0.0119623141363263,59.939998626709,0.566941738128662,2.52617335319519,0.478016197681427
-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%2C1-4H3,1752.0400390625,1.75979053974152,9.62975788116455,1.55912888050079,2.27691268920898,0.862528026103973,5.25,0.0,1609.12536621094,2.0,0.0,2543.49389648438,0.47928249835968,14.5752172470093,0.200000002980232,7.95386600494385,0.768739402294159,26.6833953857422,0.0,15.8459873199463,5.86566495895386,0.0442177765071392,26.8269233703613,0.105088397860527,46.6100006103516,4.0768575668335,41.9304084777832,0.83219850063324
-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%2C1-5H3,1605.05004882812,2.27676701545715,7.05078125,1.69068372249603,3.02158188819885,1.34954237937927,4.48753452301025,0.0,1690.65942382812,1.0,0.0,2764.02197265625,0.344526380300522,14.1458425521851,0.0,8.16397380828857,1.81046080589294,28.9821853637695,0.0,6.86852598190308,7.26056241989136,0.348924964666367,27.0011444091797,-0.321390956640244,,3.91461849212646,41.669361114502,0.821723759174347
-InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,990.080017089844,0.703836143016815,8.22684288024902,1.36288523674011,1.47910904884338,0.260260671377182,5.26748991012573,1.0,817.845947265625,2.0,0.0,1123.98132324219,0.790020704269409,12.2077178955078,0.16666667163372,6.15796089172363,0.583911240100861,35.5955009460449,0.0,2.0800838470459,4.08172750473022,0.554194211959839,30.5196666717529,-0.275440156459808,74.879997253418,3.01976370811462,44.899040222168,0.522017180919647
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,751.02001953125,0.364276707172394,9.0,0.0,0.0,0.213388353586197,9.14285755157471,,420.019256591797,,,350.513763427734,0.0592663437128067,7.24264049530029,0.0,4.37132024765015,0.0,10.7199764251709,,0.0,2.56066012382507,-0.0337733179330826,9.6923589706421,0.00616881065070629,24.0599994659424,1.43566012382507,7.66474103927612,0.770122289657593
-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%2C2H3,478.059997558594,1.15123641490936,5.17479181289673,1.50785207748413,2.03949403762817,0.687051653862,2.65927982330322,0.0,1218.90148925781,2.0,0.0,2083.60327148438,0.511789619922638,10.9562530517578,0.25,5.80018472671509,1.01448941230774,36.1089019775391,0.0,8.26637077331543,4.82022571563721,0.205278247594833,24.7303981781006,-0.179456248879433,,3.0411159992218,42.2349891662598,0.927641868591309
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,394.040008544922,0.636608183383942,5.77777767181396,0.529799103736877,0.661310255527496,0.255171269178391,2.99432897567749,0.0,651.363159179688,2.0,0.0,945.051940917969,0.562051951885223,7.9423942565918,0.200000002980232,3.96034336090088,0.227670907974243,17.0978755950928,0.0,6.87156677246094,2.52874708175659,0.231138527393341,15.9925518035889,-0.0625985562801361,52.5999984741211,1.73768270015717,23.3209190368652,0.702086925506592
-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%2C1-4H3,2049.05004882812,2.60080742835999,6.95749998092651,2.71335363388062,3.20906567573547,1.26147377490997,3.48559665679932,0.0,1557.65991210938,3.0,0.0,2529.75952148438,0.584840416908264,14.8477916717529,0.57235711812973,8.64708709716797,1.77415037155151,27.4578647613525,0.0,12.2891416549683,7.86386108398438,0.391086637973785,28.1590156555176,-0.524561107158661,,5.32120132446289,42.4799346923828,0.719795167446136
-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%2C1-2H3,114.029998779297,0.150000005960464,1.63265311717987,0.212132036685944,0.224999994039536,0.0,0.979591846466064,,306.804779052734,,,352.726928710938,0.155081227421761,4.20306777954102,0.0,2.31420826911926,0.150000005960464,12.847728729248,0.0,1.0,1.55571103096008,0.0383092723786831,8.33452606201172,-0.00447946460917592,52.5999984741211,0.956023514270782,5.33957052230835,0.71867161989212
-InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,14.0600004196167,0.88941341638565,4.67999982833862,1.95765221118927,2.62753510475159,0.434356480836868,2.02040815353394,,1059.82678222656,,,1739.90417480469,0.327585756778717,9.4300012588501,0.0,4.71500062942505,0.691946685314178,45.5709915161133,,5.24148273468018,3.74139356613159,-0.0224696286022663,22.1393203735352,-0.168950691819191,47.5800018310547,3.1923041343689,64.5110931396484,0.573016762733459
-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%2C1-2H3,1175.08996582031,5.38505029678345,8.39273357391357,4.62140369415283,8.11710739135742,3.0725269317627,4.15879011154175,1.0,1765.87768554688,2.0,0.0,2937.23388671875,0.660801112651825,16.0133018493652,0.25,11.7314939498901,2.71467137336731,52.0765380859375,0.0,10.4794273376465,11.2075834274292,0.348392695188522,46.0888442993164,-0.323000848293304,,9.11801624298096,70.0726699829102,0.71000611782074
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,37.060001373291,0.860857665538788,3.3950617313385,2.30384564399719,2.87501883506775,0.383553832769394,1.5625,,991.575927734375,,,1599.27185058594,0.226349651813507,9.11668109893799,0.0,4.55834054946899,0.764585077762604,51.3382377624512,,0.0,3.80834031105042,-0.111216224730015,22.0907783508301,-0.0553342513740063,20.2299995422363,3.44343066215515,77.8965454101562,0.395763128995895
-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%2C1H3,1801.06005859375,2.14270162582397,12.3984375,0.696404218673706,0.91174066066742,1.32538497447968,8.04432106018066,0.0,1626.1875,1.0,0.0,2224.16064453125,0.371731102466583,15.9834108352661,0.0,10.0000715255737,0.446607679128647,41.1094207763672,2.0,13.3140439987183,7.13174057006836,0.0709676966071129,32.9799423217773,-0.0253239423036575,,4.68397998809814,42.7784309387207,0.887038826942444
-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%2C1-3H3,1384.03002929688,1.35410368442535,7.85204076766968,1.15595817565918,1.55945336818695,0.606803238391876,4.02337455749512,0.0,1244.41906738281,1.0,0.0,1886.74060058594,0.351166874170303,12.2967262268066,0.0,7.10161924362183,0.496786832809448,21.9089260101318,0.0,14.1664810180664,4.74789190292358,-0.0768917500972748,22.4948310852051,0.173260554671288,29.5400009155273,3.47625875473022,34.4866714477539,0.703668177127838
-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%2C1-2H3,1899.06005859375,2.1231734752655,10.6837606430054,1.4532151222229,1.782719373703,1.13411295413971,5.75778532028198,0.0,1862.4814453125,1.0,0.0,2951.74438476562,0.711455285549164,16.1613292694092,0.0,9.06597995758057,0.710176825523376,38.1706161499023,0.0,23.84543800354,6.50876235961914,-0.0707837417721748,33.7749366760254,0.278423577547073,,4.69231748580933,49.722240447998,0.888930380344391
-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%2C1-4H3,1339.0400390625,1.62706816196442,8.32320022583008,1.34450352191925,2.09784436225891,0.77486264705658,4.23140478134155,0.0,1295.8232421875,1.0,0.0,1995.96520996094,0.434747338294983,12.8283252716064,0.0,7.05207300186157,0.613974988460541,28.6216793060303,0.0,11.2832078933716,4.90519046783447,-0.0808344781398773,22.446569442749,0.173467963933945,29.5400009155273,3.4034059047699,37.5887413024902,0.262771457433701
-InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,205.089996337891,0.728197395801544,4.48148155212402,5.41833448410034,3.47051763534546,0.27329483628273,4.15224933624268,1.0,793.076232910156,1.0,0.0,1088.31823730469,0.739598512649536,11.5772085189819,0.0,5.68663454055786,3.33353495597839,123.689979553223,0.0,0.0,6.61643362045288,0.540416538715363,37.9461097717285,-0.281187504529953,54.5699996948242,4.15257549285889,131.981796264648,0.776450276374817
-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%2C1-2H3,1589.06994628906,2.31452298164368,10.0799999237061,2.49684023857117,2.70376133918762,1.10724103450775,5.82579278945923,0.0,1826.70385742188,1.0,0.0,2762.05981445312,0.631684482097626,17.2459125518799,0.0,9.64611625671387,1.84618031978607,48.6109466552734,0.0,19.6294040679932,8.33999919891357,-0.061634935438633,37.3119049072266,0.16561795771122,59.3199996948242,5.13575649261475,52.5467910766602,0.81541633605957
-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%29,805.080017089844,1.28845059871674,7.05078125,1.27205157279968,1.86974239349365,0.822535634040833,4.05000019073486,0.0,1388.92944335938,2.0,1.0,2274.90991210938,0.574943542480469,12.8896455764771,0.696238338947296,6.92212057113647,0.995753526687622,39.8288803100586,0.0,9.84980869293213,5.62123441696167,0.399855703115463,28.2292327880859,-0.441376090049744,,3.12200856208801,44.5125389099121,0.663981854915619
-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%2C1-5H3,1258.06994628906,1.54264938831329,7.69526624679565,1.90711963176727,2.66581845283508,0.986797273159027,5.47919130325317,1.0,1001.29431152344,0.0,0.0,1464.86462402344,0.543546617031097,13.7544717788696,0.0,8.89717674255371,1.44108521938324,33.8215484619141,2.0,3.08086538314819,7.16955280303955,0.413914769887924,33.8517189025879,-0.362432897090912,95.370002746582,4.55974721908569,41.4071273803711,0.852988958358765
-InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,659.039978027344,3.38220000267029,5.77777767181396,5.49251508712769,7.34266519546509,1.82041966915131,3.96000003814697,1.0,1015.64862060547,0.0,0.0,1407.27368164062,0.152647241950035,11.0003433227539,0.0,9.00868606567383,3.39741611480713,32.6803894042969,0.0,3.44160127639771,10.2958879470825,0.0125428251922131,31.7858638763428,-0.0109102427959442,76.4300003051758,8.20757389068604,34.0891990661621,0.595026552677155
-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%29,660.039978027344,1.46519470214844,6.07438039779663,0.94354808330536,1.20997631549835,0.568450570106506,3.49519896507263,0.0,1093.02758789062,0.0,1.0,1574.22058105469,0.322891980409622,9.82838535308838,0.0,6.05270099639893,0.379690766334534,24.036678314209,0.0,8.00344467163086,4.45836496353149,-0.0672471523284912,21.6682167053223,0.0325915552675724,,3.29184412956238,31.3908805847168,
-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%29,2159.07006835938,2.84948754310608,7.78799343109131,2.15444278717041,2.86790466308594,1.86750531196594,3.80580282211304,0.0,1812.80004882812,2.0,1.0,3108.82080078125,0.659746408462524,14.9495706558228,0.94494080543518,9.3375186920166,0.95981878042221,30.9054145812988,0.0,20.277099609375,7.38068819046021,-0.129058614373207,32.0737266540527,-0.146106049418449,,5.49305438995361,53.0220603942871,0.95171082019806
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,1114.02001953125,2.56391787528992,3.86776852607727,1.10406935214996,1.87841093540192,1.51187324523926,1.64828300476074,0.0,1050.43823242188,0.0,0.0,1743.30078125,0.162430375814438,8.96549510955811,0.0,6.16923141479492,0.381720691919327,14.7199764251709,0.0,8.50282955169678,4.78169775009155,-0.0609587766230106,16.9971122741699,0.0812335163354874,,3.91961240768433,23.0247287750244,0.756850779056549
-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%2C1-2H3,1059.05004882812,1.94318199157715,7.71349859237671,1.93664383888245,2.17081260681152,1.28193199634552,4.30839014053345,0.0,1688.42395019531,1.0,1.0,2718.20922851562,0.402813315391541,15.3877849578857,0.333333343267441,8.3789529800415,1.32889437675476,110.83959197998,0.0,15.5898456573486,7.00961065292358,-0.100788466632366,35.6337203979492,0.129028648138046,46.5299987792969,4.21947526931763,63.1484680175781,0.75149005651474
-InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,494.070007324219,0.340150713920593,6.47750854492188,0.552688717842102,0.579788684844971,0.0879847630858421,5.48096895217896,1.0,395.755310058594,2.0,0.0,493.082916259766,0.831988573074341,8.69799613952637,0.16666667163372,4.01046085357666,0.348629206418991,24.2972278594971,0.0,2.0,2.63429951667786,0.666885256767273,24.7335586547852,-0.412969946861267,80.870002746582,1.57733941078186,24.47487449646,0.96125990152359
-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%29,2120.05004882812,1.3459450006485,15.3900003433228,0.109956599771976,0.0777510553598404,0.863338470458984,19.0588226318359,0.0,917.392272949219,1.0,0.0,911.765502929688,0.376236647367477,12.8791284561157,0.0,7.83915185928345,0.155502110719681,22.6289024353027,0.0,3.66455483436584,5.21602916717529,0.106714904308319,20.6610164642334,-0.029239559546113,88.1999969482422,3.191890001297,18.1627388000488,0.599084138870239
-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%2C2-6H3,1747.03002929688,1.94815766811371,6.85714292526245,2.77576041221619,3.13606452941895,0.93906831741333,3.75308632850647,0.0,1404.57263183594,2.0,0.0,2193.90478515625,0.415267020463943,14.025710105896,0.16666667163372,7.71570062637329,1.81525766849518,24.3234062194824,0.0,9.47784423828125,7.16413450241089,0.0566780343651772,24.3283672332764,-0.150567620992661,43.3699989318848,4.71444368362427,34.6530113220215,0.716851353645325
-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%2C1-2H3,1602.07995605469,1.24787724018097,11.2534627914429,0.878164649009705,0.883155941963196,0.628140270709991,8.09951305389404,0.0,1268.95690917969,1.0,0.0,1821.85241699219,0.888810396194458,14.9542226791382,0.0,8.43760871887207,0.572224676609039,34.963996887207,1.0,14.4580173492432,5.73746776580811,0.0494445040822029,32.4023704528809,0.0263792183250189,57.6500015258789,3.49682211875916,45.8591232299805,0.598140895366669
-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%29,1147.11999511719,1.61581027507782,10.6837606430054,1.43145215511322,1.94524192810059,0.833499372005463,6.77953815460205,0.0,1806.12231445312,3.0,1.0,2872.88916015625,0.927502512931824,15.4249572753906,1.42381393909454,8.62839984893799,0.854319393634796,46.9272727966309,2.0,9.51453399658203,6.10556173324585,0.595542311668396,42.0036354064941,-0.673881828784943,,3.94491815567017,60.8938331604004,0.872869610786438
-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%29,1466.11999511719,1.64937102794647,9.97229957580566,1.44807934761047,1.95552241802216,0.816033720970154,6.26086950302124,0.0,1742.07409667969,3.0,1.0,2789.96411132812,0.958904266357422,14.7140941619873,1.42381393909454,8.19360637664795,0.838079810142517,38.5745086669922,0.0,6.484206199646,5.99102210998535,0.756403386592865,39.3842658996582,-0.682878851890564,,3.98130059242249,56.3227310180664,0.856397151947021
-InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,659.02001953125,1.0926661491394,5.18559551239014,0.559204041957855,0.819384932518005,0.547699630260468,2.53439998626709,0.0,878.76318359375,0.0,0.0,1307.78039550781,0.0859493538737297,8.03301525115967,0.0,4.83316898345947,0.227670907974243,14.7199764251709,0.0,11.696270942688,3.24216079711914,-0.0379227101802826,15.498556137085,0.033585824072361,38.0499992370605,2.24942445755005,19.8585433959961,0.763101994991302
-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%2C1H3,1384.05004882812,2.46219682693481,7.70914125442505,1.70571434497833,2.31763672828674,1.35810506343842,4.41145849227905,0.0,1554.7275390625,1.0,0.0,2608.62280273438,0.470447689294815,13.2544221878052,0.0,7.80398797988892,0.905696094036102,29.640588760376,0.0,20.3938236236572,6.26265668869019,0.0169706456363201,28.5760021209717,-0.0679262056946754,,4.49364709854126,44.3176345825195,0.885205388069153
-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%2C1H3,744.090026855469,1.3685896396637,8.58950614929199,1.14801645278931,1.30554282665253,0.679407715797424,5.49702548980713,0.0,1229.35681152344,2.0,0.0,1953.25732421875,0.622854709625244,13.0192022323608,0.5,7.05687046051025,0.66884708404541,39.6767501831055,0.0,14.3522424697876,4.97187566757202,-0.046412356197834,31.2985782623291,0.0102788805961609,52.5999984741211,3.21019530296326,51.5329284667969,0.89656913280487
-InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,142.070007324219,0.772702872753143,5.18559551239014,1.00232315063477,0.980071365833282,0.340672612190247,3.59183669090271,0.0,792.083740234375,1.0,1.0,1158.06457519531,0.544802665710449,8.89706134796143,0.5,4.49948740005493,0.564293265342712,39.8216552734375,1.0,4.59175682067871,3.4028058052063,-0.126059740781784,21.5159511566162,0.185315892100334,,2.13063788414001,43.8817253112793,0.911683678627014
-InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,268.059997558594,0.387654721736908,3.80622839927673,0.61109459400177,0.649395048618317,0.139851212501526,1.85950410366058,0.0,472.321624755859,1.0,4.0,734.853393554688,0.63394683599472,5.96715831756592,2.35033822059631,3.1958475112915,0.335568726062775,16.6468143463135,0.0,2.00685381889343,2.30967831611633,-0.218943372368813,14.3246440887451,0.0723711773753166,,1.4760023355484,24.3035507202148,0.551144897937775
-InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,199.029998779297,0.355156183242798,3.40828394889832,0.373803436756134,0.38775846362114,0.104194834828377,1.99111115932465,0.0,449.891967773438,1.0,1.0,616.551086425781,0.215010762214661,5.24221324920654,0.5,2.79375624656677,0.20114566385746,11.9089260101318,0.0,5.55315780639648,1.89240300655365,0.0243179220706224,10.8303689956665,-0.0614637583494186,63.3199996948242,1.19119846820831,13.8269233703613,0.60915195941925
-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%2C1H3,1129.09997558594,1.75879836082458,8.13148307800293,1.214390873909,1.68843078613281,1.10155487060547,5.25,0.0,1241.14343261719,4.0,0.0,1981.23522949219,0.4652219414711,12.8761119842529,1.44224953651428,7.43707180023193,0.792937934398651,32.6839714050293,0.0,12.1425800323486,5.76447439193726,0.0224138014018536,29.7901458740234,0.0936954021453857,71.5199966430664,3.48698663711548,46.3630905151367,0.277837455272675
-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%29,190.080001831055,0.595783889293671,5.36507940292358,1.02563977241516,1.10239863395691,0.308638602495193,3.22560000419617,0.0,774.279724121094,1.0,1.0,1187.44494628906,0.698728919029236,8.64113235473633,0.5,4.332848072052,0.508093118667603,34.9709358215332,1.0,2.14426136016846,3.18774819374084,-0.192991510033607,21.312183380127,0.118365116417408,,2.09870171546936,46.314998626709,0.93770045042038
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,140.020004272461,0.440440118312836,2.51999998092651,0.329329013824463,0.259733587503433,0.095069095492363,1.79999995231628,,411.37646484375,,,513.993774414062,0.0410009883344173,5.0206446647644,0.0,2.67698907852173,0.285207271575928,16.0727424621582,,5.65685415267944,1.98798704147339,-0.00201437715440989,10.1179227828979,-0.0010634494246915,26.0200004577637,1.12198138237,11.2358455657959,0.606076776981354
-InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,5.03999996185303,0.0,2.22222232818604,16.2994041442871,0.0,0.0,3.0,0.0,1556.37353515625,0.0,0.0,1472.36682128906,0.0143147800117731,11.1418514251709,0.0,5.32092571258545,3.21428561210632,448.554656982422,0.0,0.0,8.96403408050537,-0.00715739000588655,43.2636795043945,0.00477159349247813,0.0,6.42857122421265,446.554656982422,0.634830057621002
-InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,690.030029296875,0.912188827991486,4.47258996963501,1.10687875747681,1.29663181304932,0.44832056760788,2.24000000953674,0.0,765.213562011719,1.0,0.0,1097.31420898438,0.46637150645256,8.89595317840576,0.0,5.08189058303833,0.613547742366791,17.3234062194824,0.0,5.84420585632324,3.72301459312439,-0.0797488838434219,17.6604595184326,0.128975421190262,,2.53556561470032,23.2093982696533,0.955926835536957
-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%2C1-3H3,2372.10009765625,4.17581415176392,8.29369831085205,4.17410087585449,6.37066555023193,2.8578634262085,3.37035131454468,0.0,2743.00634765625,3.0,5.0,5654.87744140625,0.846275269985199,17.6565856933594,5.04098844528198,9.9702548980713,1.87493407726288,38.9157295227051,0.0,12.9168510437012,8.96185398101807,-0.084120087325573,38.321475982666,-0.253435164690018,181.619995117188,7.00558853149414,88.2319030761719,0.363525748252869
-InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,114.040000915527,0.0,3.20000004768372,0.079056940972805,0.079056940972805,0.0,5.33333349227905,0.0,74.9427642822266,1.0,1.0,53.243824005127,0.383322209119797,4.47081708908081,0.5,2.8913471698761,0.111803397536278,13.9738206863403,0.0,0.0,1.5194103717804,0.191814437508583,12.6378469467163,-0.0394734553992748,70.0,0.803438544273376,5.24302339553833,
-InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,768.030029296875,1.05626559257507,7.63888883590698,0.577858865261078,0.871702790260315,0.499101728200912,5.32544374465942,0.0,721.189575195312,1.0,0.0,808.208618164062,0.208221346139908,9.11574077606201,0.0,5.65990447998047,0.223606795072556,19.2622108459473,0.0,2.12570738792419,3.90123462677002,0.14406281709671,15.1702184677124,-0.0693128257989883,45.6100006103516,2.30688452720642,17.8344020843506,0.758381485939026
-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%2C1-4H3,1015.09997558594,1.3601850271225,7.92000007629395,1.78220582008362,2.66484522819519,0.729861319065094,4.9886622428894,0.0,1227.88500976562,4.0,0.0,2089.86694335938,0.463155657052994,12.9179286956787,1.44224953651428,6.69856309890747,1.06794381141663,31.6839733123779,0.0,5.60793161392212,5.46984958648682,0.00787213258445263,27.7901458740234,0.0899641513824463,71.5199966430664,3.16128253936768,46.8645324707031,0.830310344696045
-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,499.049987792969,1.95020616054535,6.18549346923828,2.37673115730286,3.64608716964722,1.02205514907837,3.98615908622742,0.0,1673.93530273438,0.0,0.0,2693.67822265625,0.181655734777451,13.3656196594238,0.0,7.34349346160889,2.48497605323792,57.5637664794922,0.0,15.6241292953491,7.31953859329224,-0.0154476864263415,29.7586860656738,0.012772997841239,0.0,3.8926100730896,47.5173721313477,0.675001978874207
-InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,601.059997558594,1.39613258838654,4.34911251068115,1.65964698791504,2.54656839370728,0.823575437068939,2.20415234565735,0.0,1261.48596191406,3.0,0.0,2227.17749023438,0.341001242399216,9.42581939697266,0.94494080543518,5.69731140136719,0.855325043201447,25.1711368560791,0.0,6.01872634887695,4.71716976165771,0.276938706636429,27.1703758239746,-0.261385858058929,,3.21429538726807,41.2214813232422,0.769758224487305
-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%2C1-4H3,2266.03002929688,2.11736416816711,9.0,2.22246408462524,2.40153884887695,0.959482610225677,5.51770114898682,0.0,1597.27319335938,1.0,0.0,2330.04858398438,0.394652277231216,15.8600549697876,0.0,9.0121431350708,1.68096351623535,28.3234062194824,0.0,16.5227203369141,7.73906850814819,0.0654188469052315,29.6604595184326,-0.0492792539298534,35.5299987792969,4.76929140090942,37.6530113220215,0.886254906654358
-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%29,494.049987792969,0.795491576194763,4.67999982833862,0.483388423919678,0.637202382087708,0.39181986451149,2.53439998626709,0.0,733.778747558594,0.0,1.0,1135.83813476562,0.402431428432465,7.6894268989563,0.0,4.22248554229736,0.249712124466896,16.6289024353027,0.0,5.61932992935181,2.85259318351746,0.360863924026489,16.99338722229,-0.295625060796738,,1.9336199760437,19.491943359375,0.84111076593399
-InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,7.05000019073486,0.0,1.85185182094574,3.78763914108276,0.954395353794098,0.0,2.66666674613953,0.0,522.301208496094,0.0,0.0,628.735656738281,0.249357908964157,6.74681758880615,0.0,3.29882264137268,2.21354651451111,45.5637664794922,0.0,0.0,4.30751323699951,-0.121731474995613,15.7586870193481,0.0872979238629341,0.0,2.22692251205444,52.2765197753906,0.59708297252655
-InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,469.029998779297,0.562857329845428,5.671875,0.327908039093018,0.329024136066437,0.239338234066963,3.70370364189148,0.0,577.852966308594,1.0,1.0,752.699890136719,0.326969474554062,7.48732471466064,0.16666667163372,4.19900417327881,0.199535593390465,15.3234071731567,0.0,8.10121250152588,2.68279314041138,0.0776524692773819,14.3283681869507,-0.00718582887202501,46.5299987792969,1.54028749465942,17.6567363739014,0.7638800740242
-InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.03999996185303,0.0,1.0,0.0,0.0,0.0,,0.0,198.49528503418,0.0,0.0,190.608612060547,0.222923904657364,4.27964496612549,0.0,1.88982236385345,1.4578629732132,29.6403045654297,0.0,0.0,2.57142853736877,0.0624099485576153,10.4369974136353,0.0,0.0,0.0,0.0,0.616914629936218
-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%29,489.059997558594,0.630167424678802,5.55765581130981,0.73736035823822,0.559092283248901,0.270296722650528,4.42361116409302,0.0,706.29638671875,0.0,1.0,1021.42913818359,0.475821405649185,8.7849349975586,0.0,4.42716836929321,0.560337424278259,22.0005779266357,0.0,5.77497339248657,3.35431790351868,0.25887194275856,18.9083728790283,-0.10073284059763,35.8300018310547,1.80258059501648,26.3179130554199,0.811499059200287
-InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,805.049987792969,2.96262621879578,7.40816307067871,1.8405876159668,2.75828766822815,1.43813097476959,6.12244892120361,1.0,790.868957519531,1.0,0.0,928.455749511719,0.286580353975296,10.4726762771606,0.0,7.33403301239014,1.09599328041077,32.4548568725586,0.0,0.0,6.33054780960083,0.2088283598423,32.3120613098145,-0.118126168847084,86.7099990844727,5.16705656051636,30.4156894683838,0.52244621515274
-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,594.059997558594,1.42742276191711,4.83555555343628,1.15677285194397,1.69709599018097,0.812174081802368,2.40000009536743,0.0,981.357421875,0.0,0.0,1728.79443359375,0.61980938911438,9.32060432434082,0.0,5.5963716506958,0.55030745267868,23.2730026245117,0.0,12.2839937210083,4.34232664108276,0.274719446897507,22.9904937744141,-0.10408503562212,,3.23851728439331,31.6523418426514,0.894833862781525
-InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,271.059997558594,0.354670852422714,4.0,1.01645171642303,1.08075726032257,0.0,3.70247936248779,1.0,367.042053222656,1.0,1.0,444.134765625,0.417277187108994,7.10682487487793,0.25,4.25034856796265,0.587174296379089,24.4615612030029,0.0,0.0,3.18897604942322,0.349547892808914,24.2630100250244,-0.282145082950592,94.0,2.13226652145386,20.346492767334,0.634630382061005
-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%29,472.100006103516,1.30798602104187,8.13148307800293,1.24337410926819,1.37565720081329,0.613401293754578,5.25,0.0,1216.50219726562,3.0,1.0,1982.07556152344,0.671149611473083,12.2593088150024,1.62865054607391,6.53469562530518,0.727733850479126,40.4512176513672,0.0,14.4383792877197,4.89344024658203,0.0776693597435951,31.2985782623291,0.0330509319901466,80.6699981689453,3.17750811576843,52.8098297119141,0.868036210536957
-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%29,519.030029296875,0.969816863536835,5.36507940292358,0.570337891578674,0.765579283237457,0.464180260896683,2.76543211936951,,846.215026855469,0.0,1.0,1294.69812011719,0.27905410528183,8.3441276550293,0.0,4.62404251098633,0.255252510309219,16.9089260101318,0.0,11.1401453018188,3.08552765846252,0.199997544288635,17.3286457061768,-0.0879223123192787,41.8199996948242,2.14216327667236,23.1587371826172,0.73384690284729
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,102.01000213623,0.31843826174736,2.34375,0.218217894434929,0.188982233405113,0.0727392956614494,1.5,,338.915740966797,,,386.591156005859,0.0253398139029741,4.5206446647644,0.0,2.4776303768158,0.188982233405113,14.7127532958984,,3.04182171821594,1.73200392723083,-0.0041178073734045,8.95173740386963,-0.000310150673612952,0.0,0.985086858272552,8.90347480773926,0.44438824057579
-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%29,4198.02978515625,7.03657674789429,7.35626983642578,6.48212814331055,11.4271841049194,5.27171230316162,3.33615493774414,0.0,2401.64306640625,1.0,2.0,4688.267578125,0.267301738262177,17.6223011016846,0.409913837909698,11.6528759002686,2.44885730743408,29.3234062194824,0.0,25.3226547241211,11.2231683731079,-0.0112868472933769,30.9962768554688,-0.00525162275880575,57.5299987792969,10.211859703064,54.328369140625,0.840462446212769
-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%2C1-2H3,1899.07995605469,1.93850481510162,10.6837606430054,1.32937717437744,1.67420542240143,1.08461558818817,5.75778532028198,0.0,1679.76818847656,1.0,0.0,2607.95239257812,0.705131709575653,15.9787864685059,0.0,8.90849208831787,0.675431251525879,38.8905944824219,0.0,16.3070964813232,6.35760688781738,0.0666452944278717,34.6886711120605,0.138980746269226,,4.47845315933228,50.1582832336426,0.87500262260437
-InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,229.080001831055,0.538121998310089,3.80622839927673,2.17930173873901,2.579829454422,0.0,2.77777767181396,1.0,528.940979003906,1.0,1.0,764.9052734375,0.704494714736938,8.82214546203613,0.333333343267441,4.27369785308838,2.16845107078552,43.8865509033203,0.0,0.0,4.76484298706055,0.00805314723402262,26.7360820770264,-0.225631818175316,65.5699996948242,2.31156826019287,51.2801818847656,0.612772583961487
-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%29,1344.06994628906,1.29169356822968,8.58501815795898,0.781716525554657,1.13643515110016,0.744679570198059,4.48753452301025,0.0,1243.20520019531,0.0,2.0,1978.05712890625,0.563475012779236,12.1523876190186,0.16666667163372,6.85977077484131,0.34454944729805,24.7633590698242,0.0,9.36579990386963,4.55622959136963,0.566846787929535,24.8240356445312,-0.520853102207184,,3.08841872215271,34.4853324890137,0.573845982551575
-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%2C1H3,790.109985351562,1.5752956867218,8.90909099578857,1.13761103153229,1.60648703575134,0.927684962749481,5.5,0.0,1184.12048339844,4.0,0.0,1908.01538085938,0.544643223285675,12.7255487442017,1.44224953651428,7.01411056518555,0.588813781738281,39.3967247009277,0.0,8.86262512207031,4.92907810211182,-0.0354810021817684,29.7418823242188,0.165213361382484,94.879997253418,3.12361669540405,47.4729919433594,0.818809390068054
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,439.010009765625,0.630813658237457,2.93877553939819,1.01162731647491,0.882540822029114,0.205973982810974,1.75,0.0,575.280090332031,0.0,0.0,832.702697753906,0.0189050417393446,6.73205089569092,0.0,3.44337558746338,0.516346037387848,10.3599882125854,0.0,5.65685415267944,2.79305505752563,-0.00169519090559334,10.1661853790283,0.000671955232974142,26.0200004577637,1.88237142562866,13.498556137085,0.509390473365784
-InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.03999996185303,0.0,1.0,0.0,0.0,0.0,,0.0,117.402870178223,0.0,0.0,113.677749633789,0.274052321910858,3.52371573448181,0.0,1.51185786724091,0.647939085960388,23.4295959472656,0.0,0.0,1.57142853736877,0.0760045647621155,9.06704521179199,0.0,0.0,0.0,0.0,0.603206872940063
-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,834.049987792969,1.93493592739105,7.2664361000061,1.76092565059662,2.47250819206238,1.02913534641266,3.44047069549561,0.0,1720.2841796875,0.0,1.0,2945.77465820312,0.293274015188217,12.960280418396,0.0,7.36636352539062,0.821686208248138,38.9199523925781,2.0,18.0313930511475,5.66793870925903,0.104362353682518,28.9003086090088,-0.178412735462189,,4.08555698394775,50.4159812927246,0.631440043449402
-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%2C1-2H3,721.039978027344,1.13378620147705,4.7039999961853,1.69994032382965,1.79290997982025,0.570277631282806,2.6514048576355,0.0,996.79443359375,1.0,0.0,1594.14123535156,0.305003017187119,10.1212186813354,0.0,5.56661176681519,1.33302557468414,25.6216793060303,0.0,7.22055578231812,4.99769687652588,-0.0664209350943565,20.5017585754395,-0.0134287076070905,,3.02722191810608,32.6190643310547,0.794573187828064
-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%29,2054.07006835938,3.37702131271362,6.51878690719604,2.77030611038208,3.90453624725342,2.20120310783386,2.9512140750885,0.0,1899.03576660156,2.0,1.0,3531.7734375,0.658609807491302,14.6900577545166,0.94494080543518,9.27833366394043,1.22196161746979,30.9054145812988,0.0,23.052490234375,8.09466457366943,-0.124323338270187,33.0737266540527,-0.154291987419128,,6.15674209594727,52.0220603942871,0.73927915096283
-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%2C1-2H3,1179.02001953125,1.72290027141571,6.18549346923828,1.39080572128296,1.92098355293274,0.924260079860687,2.88000011444092,0.0,1412.80847167969,0.0,0.0,2350.83618164062,0.121351160109043,11.3226308822632,0.0,6.55828380584717,0.534113764762878,19.7199764251709,0.0,14.3306255340576,4.87072896957397,-0.0586581453680992,22.0247287750244,0.0335275791585445,,3.7508020401001,29.9971122741699,0.936860620975494
-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%2C1H3,519.049987792969,0.605089843273163,5.91499996185303,0.530334234237671,0.55855268239975,0.284876465797424,3.5,0.0,671.811584472656,1.0,3.0,965.649047851562,0.463748753070831,8.22705173492432,1.43247032165527,4.47955131530762,0.310001134872437,18.8723449707031,0.0,7.43653535842896,2.99902367591858,0.0160555709153414,16.9925518035889,0.0289557874202728,86.9899978637695,1.74266445636749,26.5340423583984,0.784775853157043
-InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,436.079986572266,1.06243455410004,6.07438039779663,1.95733618736267,1.89544641971588,0.536446928977966,4.07679986953735,1.0,693.707824707031,2.0,0.0,1011.31475830078,0.471293717622757,10.3642416000366,0.5,6.71707820892334,1.09271574020386,32.0105018615723,0.0,5.65685415267944,5.80359888076782,0.346277505159378,31.4600963592529,-0.249108284711838,103.730003356934,4.15885210037231,34.4845085144043,0.908691227436066
-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%2C1-2H3,921.090026855469,1.22076666355133,9.27392292022705,1.1477210521698,1.19445610046387,0.569334506988525,6.28231477737427,0.0,1248.28393554688,1.0,0.0,1912.31396484375,0.934381783008575,13.8894453048706,0.0,7.33368825912476,0.728827059268951,40.6767501831055,1.0,12.6744508743286,5.27263355255127,0.020424934104085,32.3541069030762,0.105499461293221,,3.28975582122803,52.85302734375,0.914152920246124
-InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,270.079986572266,1.4594361782074,6.43787002563477,2.17047929763794,3.04640102386475,0.593032777309418,2.96296286582947,0.0,1331.99060058594,2.0,0.0,2261.37133789062,0.691639840602875,12.1685667037964,0.142857149243355,5.90078020095825,0.775280058383942,51.9488906860352,0.0,0.0,4.50094985961914,0.249956741929054,27.7995014190674,-0.36782830953598,52.5999984741211,3.74773645401001,75.1672744750977,0.680168151855469
-InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,374.029998779297,0.497930467128754,4.13265323638916,0.466365814208984,0.444766581058502,0.210006877779961,2.5,0.0,525.560852050781,0.0,2.0,705.799255371094,0.177816107869148,6.06563568115234,0.16666667163372,3.40834450721741,0.262047737836838,12.9089260101318,0.0,8.42163562774658,2.3430323600769,-0.0663744285702705,11.8303689956665,0.0383387245237827,66.4800033569336,1.50112199783325,15.0480194091797,0.906698763370514
-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%2C10-11H2,817.02001953125,1.16826987266541,5.76000022888184,0.569417059421539,0.771231472492218,0.582435548305511,3.26326751708984,0.0,991.711364746094,0.0,0.0,1430.64184570312,0.332214176654816,9.50421237945557,0.0,5.82170724868774,0.332278817892075,18.5489387512207,0.0,15.0520544052124,4.12853097915649,-0.0858616009354591,20.3283672332764,0.0801350101828575,,2.63228487968445,24.1028366088867,0.894619762897491
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,251.039993286133,0.479971617460251,3.59999990463257,0.607304692268372,0.487679213285446,0.19537553191185,2.21453285217285,0.0,491.833587646484,2.0,0.0,703.052307128906,0.0742227435112,6.07311105728149,0.5,3.11546421051025,0.33947429060936,13.2689142227173,0.0,5.85380077362061,2.29800081253052,-0.00794222764670849,12.439302444458,-0.027372021228075,60.1599998474121,1.47363948822021,16.159294128418,0.546951234340668
-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%2C1-2H3,949.090026855469,3.69557547569275,7.51300716400146,4.10390710830688,5.87103366851807,2.51648759841919,4.26035499572754,1.0,1462.62158203125,1.0,0.0,2323.966796875,0.636767864227295,14.8586015701294,0.0,10.9201641082764,2.61967253684998,50.0765380859375,0.0,7.79088926315308,10.6649732589722,0.441799938678741,44.4209365844727,-0.365675359964371,,8.13221454620361,55.4103469848633,0.970025300979614
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,251.029998779297,0.431162893772125,4.13265323638916,0.340111911296844,0.332247048616409,0.156356409192085,2.5,0.0,464.519683837891,1.0,1.0,627.177734375,0.335326611995697,6.07311105728149,0.16666667163372,3.1114706993103,0.199535593390465,13.3234071731567,0.0,7.06555128097534,2.03845572471619,0.0962759256362915,12.3283681869507,-0.022533169016242,46.5299987792969,1.28840231895447,15.3246440887451,0.911080718040466
-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%29,1654.06994628906,1.91632831096649,9.33333301544189,2.24464058876038,4.13768196105957,1.23023462295532,6.97887992858887,1.0,1243.42431640625,1.0,0.0,1835.68225097656,0.571277439594269,15.370587348938,0.0,9.9287166595459,1.75362348556519,37.2360305786133,0.0,7.22433853149414,8.37661075592041,0.287029683589935,36.5895004272461,-0.253193527460098,98.6900024414062,5.10747289657593,47.2210273742676,0.865644454956055
-InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,953.059997558594,0.74420577287674,6.25,1.23545789718628,0.925720572471619,0.418345719575882,4.0,0.0,904.244812011719,1.0,0.0,1356.84362792969,0.538541257381439,11.1053504943848,0.0,5.2428674697876,0.811649680137634,19.9888896942139,2.0,0.0,4.19599342346191,0.569532632827759,19.6581287384033,-0.482667744159698,,2.28188681602478,29.6509590148926,0.855408430099487
-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%2C1H3,4906.06005859375,2.46282744407654,18.5599994659424,0.792209148406982,0.89466255903244,1.52827513217926,13.9171600341797,0.0,1491.71130371094,1.0,3.0,1762.59350585938,0.743053436279297,19.1037082672119,1.18558597564697,12.3730545043945,0.434377789497375,34.6468124389648,0.0,9.97117710113525,8.80599689483643,-0.271552234888077,32.6567344665527,0.193350970745087,,5.9690318107605,40.8611717224121,0.935185492038727
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,234.050003051758,0.252809941768646,2.93877553939819,0.681834280490875,0.65086829662323,0.0864295363426208,1.55017304420471,0.0,393.573913574219,2.0,0.0,589.127807617188,0.240893259644508,5.73548746109009,0.5,2.7536633014679,0.306806236505508,12.6289024353027,0.0,1.41421353816986,1.97973811626434,-0.0305178519338369,12.1040439605713,0.0779091194272041,63.6399993896484,1.38297247886658,14.62965965271,0.835169970989227
-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%29,779.049987792969,1.31177186965942,4.67999982833862,2.21879625320435,2.41852307319641,0.671682357788086,2.34319519996643,0.0,965.32421875,1.0,1.0,1504.51257324219,0.38096958398819,10.2831439971924,0.25,5.80563545227051,0.86154294013977,59.5270042419434,0.0,1.76976454257965,4.720055103302,0.146929457783699,21.1477851867676,-0.106204174458981,52.5699996948242,3.85517859458923,52.6884498596191,0.841147541999817
-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%2C1-2H3,1731.07995605469,4.03642845153809,9.86805534362793,13.1485500335693,14.1789312362671,1.77733945846558,5.88000011444092,0.0,2653.10034179688,1.0,0.0,4120.80810546875,0.624286234378815,22.5333557128906,0.0,12.4864091873169,8.88493728637695,205.715759277344,0.0,16.7375469207764,15.6332731246948,-0.0436582155525684,56.4373474121094,0.150785148143768,59.3199996948242,9.6961727142334,207.410308837891,0.75009548664093
-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%29,512.080017089844,1.06995296478271,6.25,0.730402410030365,0.86939126253128,0.524088442325592,4.0,0.0,928.491516113281,2.0,0.0,1387.79858398438,0.336277455091476,9.59261512756348,0.5,5.33631658554077,0.463307350873947,28.0616321563721,1.0,7.33870029449463,3.87221574783325,0.141891732811928,22.748140335083,-0.153930246829987,,2.50796556472778,26.6171169281006,0.845292687416077
-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,256.109985351562,13.1021499633789,2.22222232818604,21.6349868774414,46.4662895202637,10.4271688461304,0.473372787237167,0.0,3737.89013671875,0.0,0.0,10761.94140625,0.537679433822632,17.550178527832,0.0,9.85243892669678,5.49936676025391,105.840286254883,0.0,0.0,13.0620403289795,-0.113140396773815,46.4691123962402,-0.516125321388245,0.0,15.9948968887329,277.422973632812,0.68657386302948
-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%2C1-2H3,1301.07995605469,1.76038193702698,7.85204076766968,1.77220225334167,2.76216554641724,1.07954955101013,4.76470565795898,1.0,1106.587890625,0.0,0.0,1661.89782714844,0.564009070396423,13.3237657546997,0.0,9.11863040924072,1.1253889799118,35.1815376281738,0.0,5.09195375442505,6.98641395568848,0.47345107793808,36.3778915405273,-0.378824293613434,,5.09321546554565,41.8908805847168,0.96276432275772
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0600004196167,0.88941341638565,4.67999982833862,1.95765221118927,2.62753510475159,0.434356480836868,2.02040815353394,0.0,1059.82678222656,0.0,0.0,1739.90417480469,0.327585756778717,9.4300012588501,0.0,4.71500062942505,0.691946685314178,45.5709915161133,0.0,5.24148273468018,3.74139356613159,-0.0224696286022663,22.1393203735352,-0.168950691819191,47.5800018310547,3.1923041343689,64.5110931396484,0.573016762733459
-InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,779.049987792969,0.90626209974289,6.47750854492188,1.29109275341034,1.64220476150513,0.160761013627052,6.1875,0.0,809.082336425781,0.0,1.0,1037.52941894531,0.290184408426285,10.1817407608032,0.0,5.69905614852905,1.36988174915314,22.3966674804688,0.0,1.0,4.68448734283447,0.0710713490843773,18.0557765960693,0.0193056203424931,79.4800033569336,2.13768196105957,22.5236263275146,0.774623095989227
-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%2C1H3,1059.06005859375,4.09958267211914,7.2664361000061,5.32858180999756,7.29906415939331,2.79740881919861,3.92561984062195,0.0,1262.48315429688,0.0,0.0,2120.81225585938,0.333167254924774,13.078179359436,0.0,9.6303825378418,2.40846300125122,30.5519638061523,3.0,14.4207906723022,9.57409572601318,0.00860782526433468,31.7079105377197,0.000497816887218505,,8.07918643951416,44.4106216430664,
-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%2C1H2,370.079986572266,5.9508228302002,3.17896270751953,10.2446041107178,17.654426574707,4.23353624343872,0.998959422111511,0.0,2474.07348632812,0.0,0.0,5767.56982421875,0.342368513345718,14.5876550674438,0.0,8.35483455657959,2.99182367324829,79.7020263671875,0.0,3.14734530448914,9.29447555541992,-0.11138341575861,35.613899230957,-0.0686454325914383,0.0,9.79196166992188,159.398941040039,0.646016597747803
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,201.070007324219,1.84061539173126,4.34911251068115,1.9916273355484,2.9832911491394,0.98825889825821,2.48828125,0.0,1365.7646484375,2.0,0.0,2272.47412109375,0.436678647994995,10.6995363235474,0.25,6.04374742507935,3.46349477767944,47.1749382019043,0.0,6.87156677246094,7.10094261169434,0.110318750143051,27.6350154876709,0.0260087978094816,62.6800003051758,3.29388976097107,42.1041107177734,0.865129709243774
-InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,247.009994506836,0.632392168045044,2.34375,0.144337564706802,0.153093114495277,0.0721687823534012,1.5,0.0,282.326141357422,1.0,0.0,321.069000244141,0.119860500097275,4.44378232955933,0.0,2.91123104095459,0.102062076330185,7.77446889877319,0.0,3.04182171821594,2.09933519363403,-0.0319590643048286,7.33209180831909,-0.00359773938544095,17.0699996948242,1.4112309217453,5.66418409347534,0.322628349065781
-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,834.049987792969,1.79920256137848,7.2664361000061,1.61544716358185,2.35777282714844,0.89597338438034,3.44047069549561,0.0,1600.22729492188,0.0,1.0,2764.69384765625,0.331310391426086,12.2043514251709,0.0,6.98839902877808,0.695698022842407,32.7092437744141,2.0,18.0313930511475,5.23150253295898,0.098351038992405,27.5303554534912,-0.173962950706482,,3.83358073234558,47.6760749816895,0.715854406356812
-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%2C1H3,1258.07995605469,1.4424055814743,9.474609375,1.40104818344116,2.21787714958191,0.88371878862381,5.5,0.0,1555.30151367188,1.0,0.0,2299.2158203125,0.550151169300079,14.9575386047363,0.0,8.38922882080078,0.81125545501709,48.767162322998,0.0,10.7220325469971,6.21524238586426,0.164148956537247,32.1809692382812,-0.0434444472193718,,3.99408674240112,53.1175231933594,0.819642126560211
-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%2C1-2H3,290.019989013672,0.839010834693909,3.1640625,0.441986858844757,0.569400668144226,0.366250514984131,1.60000002384186,0.0,552.516235351562,1.0,0.0,830.081115722656,0.244870468974113,6.04011106491089,0.0,3.64682960510254,0.219913199543953,12.5489377975464,0.0,8.44211196899414,2.58179330825806,0.0529459789395332,12.9962759017944,-0.0294161457568407,103.559997558594,1.79486393928528,15.6604595184326,0.860608160495758
-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%2C1-3H3,1429.06005859375,1.54092633724213,7.05078125,2.17145109176636,2.46755790710449,0.964818298816681,4.48753452301025,0.0,1607.62927246094,0.0,1.0,2571.75561523438,0.286580473184586,13.9631786346436,0.0,7.60892820358276,2.02014660835266,38.2799415588379,0.0,11.1031303405762,7.01827144622803,-0.0119691276922822,27.4264812469482,0.024682080373168,,3.90527963638306,42.4714469909668,0.85444188117981
-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%29,100.069999694824,0.694724321365356,4.02216053009033,1.38045263290405,1.5317987203598,0.287960469722748,2.08333325386047,0.0,843.92041015625,1.0,1.0,1338.45849609375,0.413994669914246,8.28170585632324,0.5,4.11445999145508,0.58396053314209,38.4071731567383,1.0,0.0,3.21195435523987,-0.121415629982948,20.017951965332,0.113941840827465,,2.40994381904602,50.5102043151855,0.556530833244324
-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%2C3-4H2,385.070007324219,2.48183035850525,4.34911251068115,2.3341372013092,3.6075336933136,1.46552443504333,2.48828125,0.0,1417.59130859375,2.0,0.0,2364.078125,0.43500217795372,11.1137495040894,0.25,6.59340715408325,3.56898164749146,47.1749382019043,0.0,6.87156677246094,7.77732419967651,0.0984530672430992,27.6350154876709,-0.0228299684822559,62.6800003051758,4.03246784210205,42.1041107177734,0.860397577285767
-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%2C1-6H3,2198.02001953125,1.95373404026031,7.48611116409302,3.18396806716919,3.48615097999573,1.36320388317108,4.15879011154175,0.0,1735.5224609375,0.0,2.0,2923.74340820312,0.110232055187225,15.0132293701172,0.100000001490116,8.31003284454346,1.78978300094604,24.5489387512207,0.0,15.7778415679932,7.48159074783325,-0.00921308621764183,24.6641845703125,-0.00650922022759914,40.4599990844727,4.74245452880859,41.9925537109375,0.903770208358765
-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%29,1876.11999511719,2.27375292778015,13.3752069473267,1.63616645336151,2.03839635848999,1.21420633792877,7.15856647491455,0.0,2217.7119140625,4.0,2.0,3707.36401367188,0.542315006256104,18.5999393463135,1.85661208629608,10.2956247329712,0.811091959476471,43.2212219238281,0.0,28.1874618530273,7.36811017990112,-0.0739272758364677,43.8993301391602,-0.0905019268393517,155.050003051758,5.14262294769287,70.2455520629883,0.822349786758423
-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%2C1H3,1384.06005859375,1.8343311548233,7.31985712051392,1.6217337846756,2.57488942146301,1.2023104429245,4.25,0.0,1466.45727539062,0.0,1.0,2329.2109375,0.297450453042984,13.136905670166,0.0,7.6764702796936,0.931535124778748,37.2799415588379,0.0,8.78538227081299,6.04389476776123,-0.0125471195206046,26.4264812469482,0.0031556102912873,,4.1069598197937,39.9731712341309,0.843008995056152
-InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,493.019989013672,0.84147435426712,3.3950617313385,1.60304808616638,1.46831023693085,0.353064090013504,2.49307489395142,0.0,761.038146972656,0.0,1.0,1161.56921386719,0.0887349471449852,8.31315803527832,0.0,4.27858734130859,1.56154644489288,20.4872226715088,0.0,5.85380077362061,4.32339096069336,-0.045547753572464,14.2838296890259,0.0203751716762781,20.2299995422363,2.11644005775452,23.4996452331543,0.741642355918884
-InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,747.039978027344,1.50150609016418,5.78000020980835,1.21802508831024,1.87801253795624,0.722434997558594,2.49215793609619,,1329.27807617188,,,2346.9404296875,0.301696985960007,10.0623569488525,0.25,5.91300821304321,0.4915931224823,21.268913269043,0.0,12.3981561660767,4.28967475891113,0.134829267859459,22.3289241790771,-0.0747206136584282,52.5999984741211,3.18034100532532,35.2110366821289,0.648442685604095
-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%29,179.059997558594,0.911625981330872,5.18559551239014,1.16525530815125,1.13314759731293,0.406637728214264,3.59183669090271,0.0,836.866333007812,1.0,1.0,1227.66320800781,0.462374329566956,9.02719783782959,0.5,4.62962436676025,0.614465534687042,39.4616661071777,0.0,7.42111539840698,3.60075283050537,-0.205116018652916,21.1835803985596,0.18231463432312,46.5299987792969,2.34347581863403,42.568286895752,0.727478563785553
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,319.019989013672,0.0,2.34375,1.06066012382507,1.55622899532318,0.0,6.0,0.0,346.570983886719,0.0,0.0,381.983642578125,0.164992839097977,6.25521373748779,0.0,3.92310404777527,2.20710682868958,15.0727415084839,0.0,0.0,4.54182052612305,-0.0220172274857759,8.6164779663086,0.0825010687112808,0.0,1.46155202388763,6.44227266311646,0.687516927719116
-InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,328.040008544922,0.564120888710022,5.02422142028809,0.550152063369751,0.541674971580505,0.28332856297493,3.70370364189148,0.0,634.539489746094,1.0,1.0,857.682006835938,0.38379779458046,7.78435516357422,0.5,4.12189674377441,0.427579373121262,23.0361614227295,0.0,6.28519821166992,2.99212765693665,-0.150664940476418,16.2801055908203,0.123567394912243,46.5299987792969,1.6918066740036,21.7807807922363,0.793434083461761
-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%29,784.039978027344,1.22671377658844,4.7039999961853,1.08976674079895,1.63325119018555,0.60541707277298,2.83111119270325,,902.191467285156,,,1517.44091796875,0.422109037637711,9.65008163452148,0.0,5.16204738616943,1.09919619560242,18.6833953857422,0.0,6.85405731201172,4.39117097854614,0.124199606478214,18.9928302764893,0.0409429334104061,51.0499992370605,2.44751119613647,25.2652988433838,0.640880584716797
-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%2C1-2H3,990.02001953125,1.42042076587677,6.96320009231567,1.02157700061798,1.30304384231567,0.662008166313171,3.75,0.0,1192.95935058594,1.0,0.0,1817.49609375,0.207722350955009,10.7063150405884,0.0,6.00955057144165,0.540930271148682,19.1344566345215,0.0,14.2708406448364,4.48704481124878,0.0487277060747147,19.8306484222412,-0.024456487968564,20.3099994659424,2.95353531837463,27.660737991333,0.80064344406128
-InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,439.010009765625,0.564235091209412,4.0,0.321975260972977,0.439826399087906,0.214650183916092,3.11111116409302,0.0,518.048767089844,0.0,0.0,637.277465820312,0.0299612805247307,6.24855852127075,0.0,3.58316898345947,0.353553384542465,10.3599882125854,0.0,5.63817358016968,2.66700649261475,-0.0102679599076509,10.1661853790283,0.0014676081482321,26.0200004577637,1.40050220489502,9.16618537902832,0.750772356987
-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%2C1-8H3,4569.02001953125,1.98293280601501,16.6316928863525,2.71184825897217,3.53364133834839,1.41013729572296,13.0375738143921,0.0,2321.62646484375,1.0,0.0,3157.11083984375,0.286501944065094,21.8660202026367,0.0,11.7496709823608,1.89205646514893,34.5489387512207,0.0,18.6885356903076,9.44122123718262,0.116259053349495,33.9962768554688,-0.0611844472587109,26.2999992370605,5.81564903259277,45.6604614257812,0.927333235740662
-InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,192.050003051758,0.994844377040863,2.75,1.03281950950623,1.45228886604309,0.430215120315552,1.33136093616486,0.0,851.110656738281,2.0,1.0,1511.94177246094,0.272041648626328,6.38743495941162,0.94494080543518,4.05389451980591,0.542526960372925,20.8111476898193,0.0,5.55315780639648,3.26986527442932,0.149628207087517,22.3943252563477,-0.182315424084663,71.620002746582,2.35721158981323,26.8850765228271,0.840072393417358
-InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,205.050003051758,0.856650769710541,4.48148155212402,0.953509449958801,1.27276432514191,0.244910433888435,2.26843094825745,0.0,765.266784667969,1.0,1.0,1178.14831542969,0.414149522781372,8.18619728088379,0.5,4.08468055725098,0.486501425504684,30.7489147186279,0.0,4.74510288238525,3.05700969696045,0.0126771638169885,18.2318420410156,-0.167819365859032,46.5299987792969,2.08938550949097,35.0153160095215,0.760881721973419
-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%2C1-2H3,2038.05004882812,3.5913724899292,9.33333301544189,1.58955371379852,2.61138033866882,1.98993325233459,4.99671268463135,0.0,1601.94946289062,2.0,0.0,2444.97412109375,0.385847330093384,14.4681510925293,0.25,9.57429885864258,0.628559231758118,30.8111476898193,0.0,16.4871616363525,7.28036165237427,-0.050405390560627,28.0554981231689,-0.134456500411034,,5.69771766662598,39.6610488891602,0.718216001987457
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,166.020004272461,0.0,3.20000004768372,0.228824555873871,0.0707106813788414,0.0,3.0,0.0,184.655426025391,0.0,1.0,157.388046264648,0.0238622296601534,4.10153388977051,0.0,1.98426699638367,0.15811388194561,7.13445711135864,0.0,1.0,1.18882751464844,-0.0113967172801495,5.719651222229,-0.00616778479889035,32.5900001525879,0.682377934455872,4.8303689956665,0.616638362407684
-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%2C1-4H3,985.02001953125,1.34949052333832,4.7039999961853,1.29027354717255,2.10364699363708,0.802255868911743,2.83111119270325,0.0,1111.56408691406,0.0,0.0,1856.58715820312,0.221784844994545,10.4247560501099,0.0,5.76529026031494,1.18406677246094,17.1344566345215,0.0,9.20227718353271,4.81444072723389,-0.0378637462854385,17.9965553283691,0.0082508884370327,,2.76106548309326,25.1627388000488,0.803898692131042
-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%2C1H3,776.080017089844,1.37162125110626,6.40582704544067,1.52401638031006,1.81097424030304,0.754760503768921,3.62130188941956,0.0,1183.64111328125,1.0,0.0,1940.05639648438,0.594916343688965,11.2944574356079,0.0,6.34039735794067,0.707448959350586,34.0733184814453,0.0,8.69380855560303,4.85109949111938,-0.108447074890137,26.2200984954834,0.0903846770524979,,3.57219219207764,48.9999122619629,0.91193276643753
-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%2C1H3,1563.06994628906,2.03283381462097,7.2664361000061,1.63130581378937,2.62685322761536,1.43963015079498,3.75308632850647,0.0,1584.39526367188,0.0,0.0,2677.78686523438,0.54921168088913,14.0835390090942,0.0,8.34843254089355,0.899398744106293,40.0544090270996,0.0,11.1509618759155,6.50120544433594,-0.0384028926491737,30.4227561950684,0.102309867739677,,4.4887170791626,45.3567276000977,0.813995003700256
-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%2C1-2H3,331.010009765625,0.829344630241394,3.1640625,0.482122391462326,0.609116733074188,0.363746374845505,1.60000002384186,0.0,657.628723144531,0.0,0.0,990.101684570312,0.0153828430920839,6.11880207061768,0.0,3.60405921936035,0.262891709804535,11.3599882125854,0.0,10.6178750991821,2.60658812522888,-0.00247596204280853,12.1661853790283,-0.000175877154106274,26.0200004577637,1.773521900177,14.3323707580566,0.817119061946869
-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%2C1-3H3,1138.0400390625,1.4793416261673,8.22684288024902,1.07702970504761,1.65428960323334,0.801738023757935,3.99583768844604,,1180.94067382812,,,1782.46008300781,0.433464467525482,11.9580812454224,0.0,6.6851634979248,0.403632521629333,27.6216793060303,0.0,11.7720756530762,4.27240991592407,0.0924912318587303,21.446569442749,-0.09268007427454,29.5400009155273,3.13706588745117,35.5335540771484,0.773800909519196
-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%2C1-2H3,655.049987792969,1.74781429767609,3.76470589637756,3.17748928070068,3.86199474334717,1.05126416683197,1.59933364391327,0.0,1334.72875976562,2.0,0.0,2409.38549804688,0.344547629356384,11.4706544876099,0.25,6.40211963653564,1.73357236385345,35.3344345092773,0.0,8.43566703796387,6.28722429275513,0.133929923176765,25.0662136077881,-0.233697444200516,,4.51534080505371,42.958797454834,0.818322896957397
-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,304.070007324219,4.82770586013794,2.93877553939819,9.21094512939453,16.0753898620605,3.05369520187378,0.900890529155731,0.0,2293.88208007812,0.0,0.0,5338.248046875,0.302197933197021,13.3240051269531,0.0,7.55035066604614,2.70293641090393,70.9892730712891,0.0,4.47979211807251,8.28638744354248,-0.0841009095311165,32.6621627807617,-0.153267174959183,0.0,8.60579872131348,144.78271484375,0.634192883968353
-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%29,302.049987792969,0.750403881072998,5.18559551239014,0.849579513072968,0.92309421300888,0.359954923391342,3.59183669090271,0.0,776.630920410156,1.0,1.0,1109.24572753906,0.414854943752289,8.84089851379395,0.5,4.60551023483276,0.582126975059509,31.7489147186279,0.0,6.58555555343628,3.51669716835022,-0.177628308534622,19.2318420410156,0.185659170150757,46.5299987792969,2.07590556144714,31.6162414550781,0.751069664955139
-InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,113.059997558594,0.211977556347847,3.9375,0.167705103754997,0.0838525518774986,0.0,7.19999980926514,0.0,463.039764404297,0.0,0.0,444.795806884766,0.127752795815468,5.68328142166138,0.0,2.59164071083069,0.335410207509995,21.6954574584961,0.0,0.0,1.84164083003998,-0.00648657139390707,11.3642997741699,0.0625286996364594,149.360000610352,0.522910177707672,9.94690418243408,0.65731805562973
-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%2C1-14H3,18210.1796875,6.7848014831543,25.0956726074219,7.03544282913208,10.2175445556641,4.0680136680603,14.5880489349365,0.0,4781.43408203125,3.0,5.0,8122.3515625,2.41405749320984,41.5266075134277,2.57018876075745,23.4467678070068,3.93277454376221,79.5259628295898,0.0,33.2530250549316,19.9492092132568,-0.511655390262604,78.1329498291016,0.242509827017784,,14.0400400161743,148.128128051758,
-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%2C1-2H3,919.049987792969,0.748760044574738,8.99173545837402,0.430390179157257,0.451420277357101,0.382964849472046,5.68047332763672,0.0,817.49853515625,2.0,0.0,1082.75354003906,0.642045915126801,10.6406850814819,0.142857149243355,5.98922491073608,0.231216385960579,21.4578647613525,1.0,9.0792064666748,3.70395278930664,0.0619498901069164,20.3249225616455,0.0142170591279864,,2.08288264274597,27.7602214813232,0.629158556461334
-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%29,547.059997558594,0.659703195095062,4.24489784240723,0.62560361623764,0.734743475914001,0.368951231241226,2.53439998626709,0.0,766.474060058594,0.0,0.0,1091.3017578125,0.36295560002327,7.6180419921875,0.0,4.55460119247437,0.436728298664093,16.1599273681641,0.0,4.89979791641235,3.52444648742676,0.119083762168884,16.4956665039062,-0.367018163204193,,1.93553447723389,21.6589641571045,0.881712436676025
-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%2C1-9H3,13732.099609375,8.87255191802979,18.5077667236328,6.30499792098999,10.1143884658813,6.41000366210938,9.10374546051025,0.0,4053.92041015625,2.0,0.0,7144.12158203125,1.50054204463959,33.7061424255371,0.16666667163372,20.9154663085938,2.58977150917053,59.330207824707,0.0,47.6883773803711,17.816722869873,-0.119252011179924,62.8120269775391,0.304907441139221,,14.7712125778198,109.175727844238,0.820589900016785
-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%2C1-4H3,1951.0400390625,1.51287472248077,8.16326522827148,4.26772594451904,3.899409532547,0.737823605537415,4.37950420379639,0.0,1603.03796386719,1.0,0.0,2511.3779296875,0.502260327339172,15.5228118896484,0.0,8.70123195648193,2.06621527671814,28.6833953857422,0.0,15.3599691390991,7.81001901626587,-0.0226655192673206,29.8266448974609,0.0870278626680374,59.3199996948242,5.60309886932373,42.3726615905762,0.978056132793427
-InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,79.0299987792969,0.433317959308624,3.40828394889832,0.75816535949707,0.971701979637146,0.216540738940239,1.75,0.0,588.423583984375,0.0,0.0,824.450744628906,0.156838670372963,6.44705104827881,0.0,3.35151720046997,0.389826834201813,25.7854957580566,0.0,6.4474196434021,2.52286243438721,-0.0151198050007224,14.0696601867676,-0.108632676303387,23.7900009155273,1.7045065164566,25.0427951812744,0.664063572883606
-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%2C3H2,535.059997558594,5.89081382751465,2.86127543449402,9.48432064056396,16.9049129486084,4.16053533554077,0.855424344539642,0.0,2413.42651367188,0.0,0.0,5806.5712890625,0.254131346940994,13.4745693206787,0.0,8.04552745819092,2.75688409805298,64.2765197753906,0.0,7.7707200050354,8.9014196395874,-0.103815689682961,32.7104225158691,-0.12751305103302,0.0,9.41585636138916,139.927490234375,0.813495635986328
-InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,319.049987792969,2.00973010063171,3.78559994697571,1.4838535785675,2.09020113945007,1.21293890476227,1.8512396812439,0.0,1284.7685546875,1.0,0.0,2214.49047851562,0.312437683343887,9.48421573638916,0.0,6.03607511520386,0.875813603401184,28.7499504089355,2.0,7.05972480773926,5.46184968948364,-0.00729036005213857,24.6759738922119,-0.105811543762684,,4.03639268875122,31.5877819061279,0.883378088474274
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,284.861633300781,0.0,0.0,168.016525268555,0.113729648292065,5.6391658782959,0.0,2.92244052886963,2.5250928401947,98.2289352416992,0.0,0.0,4.79835081100464,0.0278795715421438,16.2570877075195,0.0,0.0,0.0,0.0,0.516010105609894
-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%29,718.059997558594,0.682373344898224,5.77777767181396,0.485017627477646,0.697168111801147,0.463609933853149,4.3878116607666,0.0,820.031860351562,0.0,0.0,1123.84509277344,0.360783010721207,9.39012813568115,0.0,5.11545133590698,0.533665716648102,23.5126934051514,0.0,1.07456994056702,3.60706901550293,0.359437346458435,17.6135902404785,-0.39618182182312,,1.68543088436127,21.7315120697021,0.829784691333771
-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%2C1-2H3,949.049987792969,1.80698800086975,7.51300716400146,2.23351287841797,3.58294439315796,0.958912312984467,4.48753452301025,0.0,1633.5625,0.0,0.0,2643.697265625,0.43133157491684,13.9143295288086,0.0,7.43434476852417,2.2430944442749,45.687198638916,0.0,15.6241292953491,6.88988399505615,-0.00276222778484225,29.1835803985596,0.0342177674174309,18.4599990844727,3.88025116920471,45.0387916564941,0.709316194057465
-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%2C1H2,91.0100021362305,0.172132596373558,2.22222232818604,0.0,0.0,0.0,1.33333337306976,0.0,211.321029663086,0.0,0.0,211.081634521484,0.0791397169232368,3.33396482467651,0.0,1.84973108768463,0.0,6.35998821258545,1.0,0.0,1.02456390857697,0.000813454913441092,6.33237028121948,0.00331744039431214,12.5299997329712,0.566487431526184,3.16618514060974,0.445633083581924
-InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,319.019989013672,0.0,2.34375,1.06066012382507,1.55622899532318,0.0,6.0,0.0,346.570983886719,0.0,0.0,381.983642578125,0.164992839097977,6.25521373748779,0.0,3.92310404777527,2.20710682868958,15.0727415084839,0.0,0.0,4.54182052612305,-0.0220172274857759,8.6164779663086,0.0825010687112808,0.0,1.46155202388763,6.44227266311646,0.968279778957367
-InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,709.030029296875,1.43685436248779,5.61224508285522,0.577858865261078,0.825392305850983,0.983522832393646,3.515625,0.0,784.076599121094,1.0,0.0,961.127075195312,0.208221346139908,8.529953956604,0.0,5.74569129943848,0.223606795072556,19.2622108459473,0.0,2.55709981918335,4.31544828414917,0.144118443131447,16.1702175140381,-0.0687424167990685,,2.9258987903595,20.8344020843506,0.731464564800262
-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%29,2257.06005859375,1.62491834163666,9.08734703063965,2.90659403800964,3.50545406341553,0.915609657764435,4.60117721557617,0.0,1505.16125488281,1.0,0.0,2417.63452148438,0.602609217166901,15.1410646438599,0.0,8.41655445098877,1.21936345100403,27.8178520202637,0.0,9.95123195648193,6.38476419448853,0.0534510537981987,28.0445728302002,-0.342015713453293,,5.20592308044434,44.0101127624512,0.777424871921539
-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%2C1-3H3,1895.06005859375,2.14187836647034,11.5362663269043,1.61959934234619,2.58987092971802,1.45473980903625,7.18367338180542,0.0,1591.19213867188,2.0,0.0,2210.35717773438,0.419388145208359,15.6354246139526,0.25,9.55563259124756,0.999350070953369,39.5239028930664,0.0,13.1906394958496,7.57154893875122,-0.0349220894277096,30.0072345733643,-0.184261217713356,80.6999969482422,5.01460123062134,39.2750930786133,0.800518929958344
-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%2C2-4H3,2049.05004882812,2.13424253463745,9.62975788116455,1.88816690444946,2.16108584403992,1.12639367580414,6.68244552612305,0.0,1590.98645019531,1.0,0.0,2380.26635742188,0.485722661018372,15.0770893096924,0.0,8.88961791992188,1.65282416343689,33.2256278991699,0.0,12.3311290740967,7.49029874801636,0.186341911554337,33.9975662231445,-0.0424199961125851,63.9700012207031,4.49201726913452,42.4368362426758,0.935847640037537
-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%2C1-3H3,1219.07995605469,2.11214232444763,7.71349859237671,2.77249002456665,3.87272787094116,1.34373831748962,4.30839014053345,1.0,1327.84350585938,1.0,0.0,2164.56201171875,0.746283531188965,15.0424852371216,0.0,9.97511672973633,1.52693259716034,45.3632659912109,0.0,8.54165935516357,8.09045314788818,0.290552258491516,40.1349906921387,-0.182452350854874,,6.13741159439087,61.4093551635742,0.930473387241364
-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%2C1-2H3,3.01999998092651,0.0,3.0,0.0,0.0,0.0,4.0,0.0,120.742179870605,0.0,0.0,58.8698501586914,0.0173531658947468,3.26778674125671,0.0,1.38389337062836,0.0,19.4255065917969,0.0,0.0,0.566946685314178,-0.00867658294737339,6.90347480773926,0.0043382914736867,0.0,0.321428567171097,8.71275329589844,0.56657075881958
-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%2C1-3H3,1384.03002929688,2.78763628005981,6.40582704544067,2.30971956253052,2.67976403236389,1.88708662986755,3.12244892120361,0.0,1767.25537109375,0.0,0.0,3012.64428710938,0.172241374850273,13.0224313735962,0.0,7.78111124038696,1.00248289108276,26.847728729248,0.0,15.4046936035156,6.54452657699585,-0.0434490218758583,26.3366813659668,0.114865086972713,,4.99063062667847,42.9835205078125,0.741713523864746
-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%2C1-5H3,3568.05004882812,3.44843506813049,11.8231449127197,2.23819994926453,3.29401206970215,2.15418767929077,5.55555534362793,0.0,2615.98291015625,1.0,0.0,4672.23779296875,0.49361190199852,20.0422172546387,0.0,11.686375617981,0.98686808347702,36.043384552002,0.0,33.7646026611328,8.31336688995361,0.0766535773873329,38.3251991271973,-0.0742662027478218,,6.05711126327515,64.3180313110352,0.738618612289429
-InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,721.059997558594,1.41643667221069,6.07438039779663,2.65207195281982,2.82376384735107,0.955671787261963,3.76923084259033,1.0,999.094360351562,0.0,0.0,1447.74206542969,0.433395177125931,12.2479257583618,0.0,8.38210678100586,1.30202662944794,36.2293281555176,0.0,5.85380077362061,7.03209018707275,0.355043709278107,33.5265502929688,-0.244541853666306,94.8899993896484,5.3755087852478,38.8331260681152,0.921813666820526
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,79.0199966430664,0.084078885614872,2.34375,0.106345199048519,0.100116394460201,0.0185185186564922,1.1851851940155,0.0,216.849029541016,1.0,0.0,260.798461914062,0.315179973840714,3.62589764595032,0.0,1.91954565048218,0.0680413842201233,8.54893779754639,0.0,2.82842707633972,1.13327074050903,-0.113162949681282,7.99627590179443,0.13036136329174,30.2099990844727,0.659336924552917,5.10656118392944,
-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,370.079986572266,5.76122808456421,2.72000002861023,9.6491298675537,17.0198230743408,3.93559432029724,0.83044981956482,0.0,2325.69873046875,0.0,0.0,5466.4765625,0.476218432188034,13.7322540283203,0.0,8.02175521850586,2.86007118225098,72.7637405395508,0.0,0.0,8.96680164337158,-0.0944367721676826,35.3263473510742,-0.0868241041898727,,9.29954814910889,151.378875732422,0.526908397674561
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,486.010009765625,0.580510377883911,2.55999994277954,1.14101088047028,2.11472511291504,0.415213376283646,2.28571438789368,0.0,578.768005371094,1.0,0.0,873.716613769531,0.124263778328896,6.8998122215271,0.0,3.69568800926208,1.49456429481506,10.7744693756104,0.0,4.1601676940918,3.97477006912231,-0.0288949124515057,10.3320922851562,0.0151210743933916,17.0699996948242,1.81756365299225,11.6641836166382,0.649443924427032
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,252.020004272461,0.368831038475037,3.23966932296753,0.257719904184341,0.228162154555321,0.133322894573212,2.0,0.0,398.635314941406,0.0,0.0,507.394927978516,0.165842816233635,5.29499959945679,0.0,2.72241473197937,0.164266422390938,10.1344566345215,0.0,5.65685415267944,1.77315974235535,0.00474289432168007,9.8303689956665,0.000949233944993466,35.25,1.11580193042755,9.99655437469482,0.791561961174011
-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%29,849.080017089844,2.16668128967285,9.0740737915039,1.0506591796875,1.03830122947693,1.51986491680145,7.86419773101807,1.0,846.255432128906,1.0,1.0,946.649291992188,0.619730472564697,11.568244934082,0.111111111938953,7.30654335021973,0.527374505996704,37.3637847900391,0.0,1.59054148197174,5.81087112426758,0.434124976396561,34.5287055969238,-0.296094715595245,128.529998779297,4.6453914642334,33.8709602355957,0.587727725505829
-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%29,6959.10986328125,4.62295722961426,18.5562133789062,3.86987400054932,4.62934112548828,2.68895220756531,11.2753019332886,0.0,4259.51806640625,4.0,2.0,7014.72900390625,0.655428171157837,29.5560646057129,1.77920365333557,17.9908847808838,2.14458537101746,67.9822845458984,0.0,47.9925193786621,13.9675970077515,0.0900684148073196,74.1736373901367,0.00338905141688883,135.220001220703,9.73105144500732,95.3260955810547,0.848720967769623
-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%29,374.059997558594,0.470166146755219,4.13265323638916,0.600189387798309,0.415953755378723,0.153764322400093,6.40000009536743,1.0,320.873901367188,2.0,2.0,390.214263916016,0.424832373857498,6.45099401473999,1.44224953651428,3.6778712272644,0.78572165966034,20.1082782745361,0.0,2.14913988113403,3.14623141288757,-0.0699492841959,18.8585510253906,0.0819326117634773,110.430000305176,1.44459998607635,14.1803245544434,0.712164402008057
-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,682.070007324219,9.60616397857666,2.16659736633301,12.5450944900513,24.64528465271,8.11858654022217,0.556454539299011,0.0,2594.73486328125,0.0,0.0,7049.88916015625,0.448498070240021,13.8304109573364,0.0,8.82083415985107,3.49854326248169,66.0509872436523,0.0,0.0,10.5929927825928,-0.0909023880958557,36.3746070861816,-0.083433449268341,,11.8798761367798,157.730728149414,
-InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,251.020004272461,0.688445866107941,3.1640625,0.427669137716293,0.560443699359894,0.288767278194427,1.451247215271,0.0,590.447570800781,0.0,1.0,898.187866210938,0.139180034399033,5.85852861404419,0.0,3.40477132797241,0.203784748911858,12.1344566345215,1.0,8.30252838134766,2.35225987434387,-0.05316162109375,12.6644620895386,0.0537345707416534,,1.6114194393158,16.7162055969238,0.826053082942963
-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%2C1-5H3,2831.06005859375,2.75987672805786,10.518627166748,1.98592889308929,2.76845836639404,1.45630633831024,6.84297513961792,0.0,1804.31591796875,1.0,0.0,2716.19311523438,0.504750072956085,17.5257148742676,0.0,10.2846794128418,1.64336168766022,35.1711349487305,0.0,8.84151935577393,8.59356117248535,0.168061748147011,33.5521278381348,-0.08365797996521,,5.25954675674438,48.7147789001465,0.896151065826416
-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%2C1-2H3,2473.05004882812,1.64000129699707,12.3688888549805,0.736499011516571,1.02304577827454,0.97466778755188,7.42439746856689,0.0,1229.59497070312,0.0,0.0,1695.08544921875,0.837394177913666,14.9741163253784,0.0,8.99367046356201,0.321975260972977,27.8723449707031,0.0,11.9529457092285,5.85506391525269,-0.0902837142348289,28.3209190368652,0.398305952548981,46.1500015258789,3.85796165466309,32.8735809326172,0.807438552379608
-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%2C2-6H3,1939.03002929688,2.0194628238678,6.85714292526245,2.7825973033905,3.17688488960266,0.970782160758972,3.75308632850647,0.0,1442.08056640625,2.0,0.0,2239.48461914062,0.401483088731766,14.232816696167,0.16666667163372,7.88996887207031,1.81525766849518,24.3234062194824,0.0,9.47784423828125,7.2760329246521,0.0511606745421886,24.3283672332764,-0.138853892683983,43.3699989318848,4.78406667709351,34.6530113220215,0.947300970554352
-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%29,834.119995117188,2.07146501541138,8.203125,3.22429609298706,4.90218544006348,0.90849369764328,5.86419773101807,0.0,1793.91076660156,0.0,2.0,2824.90795898438,0.807415962219238,15.6244707107544,0.090909093618393,8.30953311920166,4.0584545135498,71.2654113769531,0.0,4.25379085540771,9.16946220397949,-0.0600395575165749,36.0364608764648,0.464929014444351,,4.21295833587646,64.3285522460938,0.794884204864502
-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%2C1-4H3,1703.08996582031,4.06097221374512,9.474609375,4.39034080505371,8.5475435256958,2.92942762374878,8.08080768585205,1.0,1752.31420898438,2.0,0.0,2543.615234375,0.473808616399765,16.746898651123,0.5,12.3679504394531,3.12832951545715,50.4915390014648,0.0,4.20838594436646,12.6274166107178,0.221353486180305,51.0366020202637,-0.109405919909477,140.210006713867,8.74738883972168,57.0192337036133,0.780442714691162
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,13.0200004577637,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,162.377029418945,0.0,0.0,101.137573242188,0.0571735762059689,3.47489356994629,0.0,1.48744678497314,0.454568654298782,19.4255065917969,0.0,0.0,1.44464087486267,0.00320262531749904,6.90347480773926,0.0,0.0,0.0,0.0,0.725739479064941
-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%2918,214.119995117188,13.7587175369263,2.33333325386047,23.7589130401611,53.3493461608887,10.7297611236572,0.478709995746613,0.0,4164.9453125,0.0,0.0,12246.8056640625,0.602841317653656,18.6067218780518,0.0,10.3033609390259,5.75434112548828,114.553039550781,0.0,0.0,13.6068620681763,-0.126361042261124,49.4208488464355,-0.694082379341125,0.0,17.2899150848389,318.319915771484,0.588488340377808
-InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,1577.05004882812,5.49900245666504,11.1111106872559,4.35928630828857,6.61626863479614,4.75669145584106,9.67901229858398,1.0,1351.56762695312,1.0,0.0,1628.00305175781,0.161327794194221,14.117600440979,0.0,10.4593801498413,2.46598482131958,41.8081436157227,0.0,0.0,10.1684284210205,0.112704828381538,41.0994491577148,-0.0732213258743286,102.779998779297,8.5757703781128,38.7608604431152,0.702203929424286
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,154.020004272461,0.0589255653321743,4.16666650772095,0.0680413842201233,0.0580769516527653,0.0,3.83999991416931,0.0,200.170608520508,1.0,0.0,172.791488647461,0.272876739501953,4.30806064605713,0.0,2.10095357894897,0.0481125228106976,8.54893779754639,0.0,1.41421353816986,0.956172466278076,0.0750105679035187,6.99627590179443,-0.0217447988688946,26.2999992370605,0.453263133764267,5.99627590179443,0.796707451343536
-InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,69.0199966430664,0.0,3.0,0.0,0.0,0.0,4.0,0.0,65.5588302612305,0.0,2.0,31.4948768615723,0.19018229842186,2.30864071846008,0.333333343267441,1.13245558738708,0.0,5.54893827438354,0.0,0.0,0.447213590145111,-0.0950911492109299,3.66418385505676,0.0475455746054649,40.4599990844727,0.100000001490116,1.77446901798248,0.551146268844604
-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%29,784.039978027344,0.797466158866882,5.10416650772095,0.33905890583992,0.359042286872864,0.427195847034454,3.76923084259033,0.0,714.406616210938,0.0,0.0,889.694152832031,0.666455984115601,8.92552185058594,0.0,5.48871374130249,0.371785014867783,19.0978755950928,0.0,10.8086843490601,4.00755071640015,-0.177387833595276,20.6567363739014,0.11322183907032,,2.14869022369385,20.5414905548096,0.975960850715637
-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%2C1-3H3,234.050003051758,1.87325382232666,2.93877553939819,1.4089457988739,1.9582142829895,0.83457738161087,1.55017304420471,0.0,1162.88208007812,2.0,0.0,1889.72033691406,0.240893259644508,11.3483715057373,0.5,6.55047798156738,0.725150883197784,12.6289024353027,0.0,1.41421353816986,5.34208583831787,-0.0305178519338369,12.1040439605713,0.0779091194272041,,3.77502131462097,14.62965965271,0.835169970989227
-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%2C1H3,1064.05004882812,1.68459987640381,7.85204076766968,1.47246980667114,1.9562246799469,1.01679933071136,4.25,0.0,1324.32653808594,0.0,0.0,2070.80151367188,0.301316291093826,12.2152767181396,0.0,7.0751576423645,0.780741930007935,29.1527061462402,3.0,7.76046514511108,5.33385324478149,0.00736798904836178,24.308837890625,-0.0501755140721798,,3.71840023994446,33.2329559326172,0.845195770263672
-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%29,690.039978027344,0.661624610424042,6.55401659011841,0.426767140626907,0.534531712532043,0.280906409025192,4.57142877578735,,714.447998046875,,,975.557006835938,0.423531085252762,9.09767532348633,0.0,4.72455263137817,0.394378215074539,17.6833953857422,,5.91147565841675,3.22158408164978,0.129867836833,16.9928302764893,0.0344964899122715,51.0499992370605,1.60436177253723,21.2652988433838,0.748246312141418
-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%2C1H3,682.039978027344,2.05566787719727,5.080078125,1.65993511676788,2.54178547859192,1.22985076904297,2.0,0.0,1419.07263183594,1.0,1.0,2705.52270507812,0.411497235298157,10.9390554428101,0.333333343267441,6.17243432998657,0.749529123306274,29.0361614227295,0.0,15.8463182449341,4.87391710281372,-0.0584108382463455,24.2801055908203,0.111133985221386,46.5299987792969,3.69433355331421,45.4412422180176,0.79108190536499
-InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,29.0300006866455,0.0,2.25,0.0731925070285797,0.0,0.0,4.0,0.0,118.837448120117,1.0,1.0,86.870964050293,0.270549327135086,3.19646215438843,0.5,1.58306801319122,0.0645497217774391,14.2616920471191,0.0,1.0,0.794630408287048,-0.104217812418938,6.61592149734497,0.0605579502880573,37.2999992370605,0.342947721481323,7.86397123336792,0.514495372772217
-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%29,409.100006103516,1.0916188955307,8.58950614929199,1.34640765190125,1.65519380569458,0.558327436447144,4.80340242385864,0.0,1299.99084472656,0.0,2.0,2065.53198242188,0.625495433807373,12.8779001235962,0.25,6.8028302192688,0.730771243572235,47.7025985717773,0.0,9.32117748260498,5.04849910736084,0.100383542478085,32.5595397949219,-0.339187115430832,65.1800003051758,3.30300855636597,68.1340713500977,0.618838429450989
-InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,65.0400009155273,0.0609845854341984,3.9375,0.0608580633997917,0.0304290316998959,0.0,7.19999980926514,0.0,203.990234375,2.0,2.0,200.573196411133,0.396464765071869,3.86562442779541,1.62865054607391,1.76614546775818,0.105409257113934,11.0978765487671,0.0,2.82842707633972,1.00980865955353,0.0623617954552174,8.32836818695068,0.0431462079286575,74.5999984741211,0.368487298488617,6.32836771011353,0.611614763736725
-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%29,124.0,0.0,2.25,0.144337564706802,0.0,0.0,4.0,0.0,186.856338500977,0.0,0.0,144.089981079102,0.00146101729478687,3.49156379699707,0.0,1.55047678947449,0.20412415266037,5.0,0.0,1.0,1.05047678947449,-0.000239547895034775,4.0,-7.99172357801581e-06,0.0,0.348461717367172,2.0,0.590077102184296
-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%2C1-3H3,2316.05004882812,1.80444812774658,8.79224395751953,2.03912138938904,2.18894863128662,0.994552254676819,5.25848817825317,0.0,1677.95056152344,0.0,1.0,2656.61499023438,0.39281564950943,15.0677423477173,0.0,8.6607780456543,1.82741415500641,27.6289024353027,0.0,15.3481311798096,7.42247200012207,-0.0373818501830101,29.1871910095215,0.0991633385419846,,4.37214756011963,40.8707847595215,0.788610517978668
-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%29,2634.14990234375,3.46980285644531,13.7786178588867,3.01424336433411,4.0197319984436,1.96815633773804,7.37240076065063,0.0,3285.08374023438,4.0,5.0,5774.7705078125,0.765377283096313,22.1047954559326,4.14433002471924,13.5235013961792,1.59280776977539,62.6656799316406,0.0,33.4767951965332,10.4279823303223,-0.0866265818476677,67.0589599609375,-0.072742260992527,235.630004882812,7.30266427993774,97.9801940917969,0.978432714939117
-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%29,420.049987792969,1.4118937253952,3.2925169467926,1.16286623477936,1.84171080589294,0.658945024013519,1.42687273025513,0.0,627.574523925781,2.0,2.0,1135.61486816406,0.562406480312347,6.84278678894043,1.62865054607391,4.22071313858032,0.490309447050095,16.8723449707031,0.0,5.24148273468018,3.51837849617004,0.0747957304120064,15.9925518035889,-0.230471298098564,,2.84357500076294,20.3209190368652,0.653206944465637
-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%2C1-2H3,1654.0400390625,1.87910950183868,7.71349859237671,1.14926862716675,1.51838481426239,0.993622481822968,4.11033010482788,0.0,1437.76086425781,0.0,1.0,2346.80395507812,0.343532621860504,12.9658279418945,0.0,7.685791015625,0.755706489086151,24.268913269043,0.0,18.2741298675537,5.8770694732666,-0.151938214898109,25.6610164642334,0.0573077611625195,,3.68491554260254,35.4872283935547,0.966830551624298
-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%29,1302.05004882812,1.04990708827972,10.7142858505249,0.409591197967529,0.508373141288757,0.460962653160095,7.421875,0.0,1086.61706542969,0.0,1.0,1449.57104492188,0.571014583110809,12.4366445541382,0.0,7.09644603729248,0.244948968291283,25.4578647613525,0.0,12.4944868087769,4.33228826522827,0.124246083199978,25.6570148468018,0.0232594627887011,60.2799987792969,2.68315649032593,29.7084789276123,0.93981271982193
-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%29,1344.05004882812,1.43291473388672,6.62993574142456,2.62235641479492,2.48522448539734,0.846795797348022,3.34710741043091,0.0,1404.41857910156,2.0,0.0,2435.11645507812,0.53595107793808,12.9813594818115,0.142857149243355,6.89924383163452,1.22873520851135,24.0433826446533,0.0,8.07365989685059,5.78823328018188,0.139837875962257,23.9931087493896,-0.0393577180802822,,4.02589321136475,40.5396842956543,0.848474085330963
-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%29,1645.13000488281,1.8994026184082,10.3469390869141,1.56826853752136,2.12781453132629,1.02089488506317,7.98676729202271,0.0,1792.52465820312,2.0,1.0,2864.96875,0.932417511940002,15.445704460144,0.94494080543518,8.90116310119629,1.00482678413391,43.5317001342773,0.0,7.6848201751709,6.72618103027344,0.658267617225647,42.1333465576172,-0.63554322719574,,4.36311006546021,56.4076271057129,0.718141973018646
-InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,268.040008544922,0.825921177864075,4.296875,0.86472499370575,1.02980756759644,0.273515462875366,2.25,0.0,699.827697753906,0.0,0.0,1028.76110839844,0.366532981395721,8.23898410797119,0.0,4.01333904266357,0.445177972316742,28.9744453430176,0.0,5.65685415267944,2.93570041656494,-0.0576232820749283,17.2318420410156,0.0239135846495628,18.4599990844727,2.0169792175293,31.99928855896,0.646095514297485
-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%29,385.049987792969,0.624105930328369,8.14404392242432,0.370448738336563,0.448966205120087,0.297938764095306,6.36999988555908,0.0,803.087219238281,0.0,1.0,996.670837402344,0.396930009126663,9.79407691955566,0.0,5.31082391738892,0.304342657327652,33.3344345092773,0.0,7.37723922729492,3.35380482673645,0.213571786880493,21.232120513916,-0.0671512931585312,41.8199996948242,1.86692380905151,24.6821365356445,0.542564332485199
-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%2C1H3,682.049987792969,1.3208122253418,7.69526624679565,1.04687249660492,1.46475899219513,0.793059766292572,4.5,0.0,1278.5595703125,0.0,0.0,1912.169921875,0.26328906416893,11.8190212249756,0.0,6.4038782119751,0.621722519397736,35.9199523925781,1.0,13.6343536376953,4.72640943527222,-0.0471463613212109,25.2875881195068,-0.0450176931917667,,3.08568215370178,37.2537956237793,0.685450911521912
-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%2C1H2,364.079986572266,2.09383940696716,6.62993574142456,2.87041640281677,3.54094767570496,1.20944762229919,3.34710741043091,0.0,1835.46459960938,0.0,2.0,3092.42138671875,0.291775077581406,14.5595951080322,0.16666667163372,7.71070098876953,1.22670710086823,68.8254623413086,0.0,10.9242362976074,6.5242166519165,-0.0542925596237183,34.3746070861816,-0.0322443544864655,40.4599990844727,5.06316947937012,88.6063537597656,0.841468811035156
-InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,2.00999999046326,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.118922658264637,1.02456390857697,0.0,0.258198887109756,0.0,2.35998797416687,0.0,0.0,0.0,0.0,1.16618525981903,0.0,23.7900009155273,0.0,0.0,0.926086783409119
-InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,685.059997558594,4.77620124816895,7.40816307067871,3.29203581809998,5.67750644683838,3.56829428672791,6.12244892120361,1.0,920.453491210938,0.0,0.0,1078.37683105469,0.324194967746735,11.6607990264893,0.0,9.67852687835693,2.19089031219482,38.5826110839844,0.0,0.0,9.97224903106689,0.207857683300972,34.3139381408691,-0.19646829366684,110.959999084473,8.14529705047607,34.389705657959,0.803883671760559
-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%2C3H3,863.099975585938,1.43785881996155,8.39273357391357,1.25900554656982,1.68115901947021,0.70361715555191,5.5,0.0,1184.10607910156,4.0,0.0,1943.64770507812,0.497004270553589,12.3845481872559,1.44224953651428,6.41943359375,0.838813781738281,31.6839733123779,0.0,8.5908784866333,4.84636640548706,0.0293715000152588,27.7901458740234,0.0840741917490959,94.879997253418,2.94912719726562,45.1969032287598,0.869657576084137
-InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,154.050003051758,0.0,2.34375,0.91981852054596,0.488938212394714,0.0,2.66666674613953,1.0,224.317779541016,1.0,0.0,237.654052734375,0.311242431402206,5.28974771499634,0.0,3.39047694206238,0.589073300361633,20.6870937347412,0.0,0.0,2.66997361183167,0.206535488367081,20.7647323608398,-0.106848865747452,87.4300003051758,1.75136542320251,8.99843120574951,0.81477677822113
-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%29,397.059997558594,0.469137102365494,3.3950617313385,0.277726292610168,0.365296095609665,0.238987594842911,2.49307489395142,0.0,614.731079101562,0.0,0.0,809.763977050781,0.274559199810028,6.43877744674683,0.0,3.7983021736145,0.310001134872437,14.1599283218384,0.0,2.71847081184387,2.83387994766235,0.281851977109909,14.6618528366089,-0.290753066539764,,1.30667591094971,14.8280382156372,0.855865478515625
-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%2C1-2H3,850.070007324219,5.11293649673462,8.22684288024902,3.89029359817505,6.37894535064697,4.05038070678711,6.14400005340576,,1418.84057617188,,,1910.88977050781,0.341792225837708,14.3969869613647,0.0,11.1060810089111,2.58399653434753,51.2953643798828,0.0,5.51069116592407,11.2886247634888,0.201358571648598,42.2656745910645,-0.194342568516731,110.959999084473,9.15103435516357,49.6327514648438,0.447158604860306
-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,296.059997558594,3.71890878677368,6.01171875,2.72970271110535,3.99146032333374,2.40251278877258,2.49343585968018,0.0,1881.42578125,2.0,0.0,3404.0927734375,0.486324965953827,11.6245155334473,0.200000002980232,7.48245429992676,0.96083414554596,34.5244216918945,0.0,14.3636169433594,6.50081920623779,-0.0961565524339676,29.6756954193115,0.0597569458186626,,5.86903953552246,65.8111114501953,0.828921914100647
-InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,4.05000019073486,0.0,1.0,0.0,0.0,0.0,,0.0,15.4143323898315,1.0,0.0,14.0874357223511,1127.91345214844,2.73203825950623,3.0,0.948683321475983,0.0,46.0090942382812,0.0,0.0,0.0,338.374053955078,33.2377510070801,0.0,86.25,0.0,0.0,
-InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,127.01000213623,0.242140486836433,2.34375,0.086066298186779,0.0745356008410454,0.0286887660622597,1.5,,270.770050048828,,,309.035888671875,0.0549920089542866,3.83396482467651,0.0,2.13429045677185,0.0745356008410454,7.77446889877319,,3.04182171821594,1.33554911613464,-0.00918847601860762,7.33209180831909,-0.000699272553902119,20.2299995422363,0.756193578243256,5.66418409347534,0.456924378871918
-InChI%3D1S%2FCBrN%2Fc2-1-3,2.01999998092651,0.0,2.0,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,0.0,20.2006053924561,0.11546678841114,2.91117453575134,0.0,1.20558726787567,0.0,46.6180801391602,0.0,0.0,0.439155042171478,-0.000206869022804312,7.81886053085327,0.0,23.7900009155273,0.0,0.0,0.642954468727112
-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%2C1H3,1066.11999511719,1.51451098918915,11.7438020706177,1.33146333694458,1.50493860244751,0.757214725017548,7.82840251922607,0.0,1492.07922363281,4.0,0.0,2355.9091796875,1.05155885219574,15.9510536193848,1.19526600837708,8.56147193908691,0.782682538032532,48.0001564025879,0.0,17.3613338470459,5.96944141387939,0.0591758377850056,38.6269454956055,0.220341101288795,95.9700012207031,3.79345273971558,63.0229530334473,0.623981416225433
-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%2C1H3,1473.0400390625,1.38088130950928,10.222222328186,0.594517946243286,0.725646257400513,0.580627024173737,6.68244552612305,0.0,1304.62182617188,0.0,0.0,1824.54321289062,0.551092922687531,13.4619693756104,0.0,7.82900428771973,0.423495441675186,26.6833953857422,1.0,15.897159576416,5.29396677017212,-0.049028966575861,28.3249225616455,0.109499044716358,40.5800018310547,3.24703359603882,34.0956687927246,0.94831782579422
-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%2C1H3,183.029998779297,0.0608580633997917,4.16666650772095,0.16666667163372,0.0745356008410454,0.0,6.0,0.0,183.268737792969,1.0,0.0,160.31867980957,0.0988028720021248,4.54816722869873,0.0,2.21677231788635,0.40824830532074,8.90892601013184,0.0,1.0,1.76414859294891,0.0365481041371822,7.43902397155762,-0.0186936315149069,38.6599998474121,0.460573554039001,5.16246128082275,0.850764572620392
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,268.0,0.407100260257721,3.11111116409302,0.253933906555176,0.253933906555176,0.123928338289261,1.79999995231628,,380.579162597656,,,444.308013916016,0.00121357454918325,5.09385824203491,0.0,2.97134375572205,0.117851130664349,8.0,,3.96540641784668,1.83915197849274,-0.000278649618849158,8.0,-4.63812102680095e-05,0.0,1.25107300281525,7.0,0.843621015548706
-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%2C1H3,1994.05004882812,1.96998369693756,9.474609375,1.04144847393036,1.39559316635132,1.34899568557739,6.09418296813965,0.0,1420.81787109375,1.0,3.0,2066.02978515625,0.460017919540405,13.6243925094604,0.92028933763504,8.40971183776855,0.64108020067215,26.8723449707031,0.0,19.0980911254883,6.39900779724121,0.0593535155057907,25.9925518035889,-0.117039069533348,,4.32777738571167,39.317195892334,0.620421767234802
-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%2C1-5H3,1654.03002929688,1.2901850938797,8.74089527130127,1.28525996208191,1.47128522396088,0.725323855876923,5.86419773101807,0.0,1387.87707519531,0.0,0.0,2000.84338378906,0.221172869205475,13.9604425430298,0.0,7.40329027175903,0.900179088115692,23.079963684082,0.0,12.7102041244507,5.73448991775513,0.165028631687164,24.1632976531982,-0.158543229103088,27.9599990844727,3.46250462532043,31.9942226409912,0.832208395004272
-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%2C1-2H3,1199.10998535156,1.86367797851562,9.46745586395264,1.94238328933716,2.34762477874756,0.98779582977295,5.09342575073242,0.0,1594.91943359375,2.0,0.0,2650.70825195312,0.886712074279785,15.3218173980713,0.111111111938953,8.43720054626465,1.00164437294006,49.3350105285645,0.0,11.0652961730957,6.36074876785278,0.29700893163681,35.3342971801758,-0.28104293346405,,4.33819580078125,64.8817825317383,0.667856812477112
-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%2C1-5H3,3166.07006835938,2.03958749771118,11.9234399795532,1.81360375881195,2.34572005271912,0.955175757408142,8.06584358215332,0.0,1874.20678710938,1.0,0.0,2886.197265625,0.625993251800537,18.7400798797607,0.0,10.412296295166,1.89100027084351,35.1778411865234,0.0,16.3088397979736,8.65423011779785,-0.0151806613430381,36.5707473754883,-0.102268852293491,,4.82290697097778,49.0339584350586,0.874317646026611
-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%29,709.090026855469,1.24403214454651,6.40582704544067,1.5284651517868,1.51105725765228,0.64859277009964,4.76470565795898,0.0,1220.27478027344,2.0,1.0,1991.07641601562,0.669961452484131,11.3666276931763,0.595275402069092,6.21756982803345,1.05971682071686,33.6772689819336,0.0,5.9111213684082,5.10458946228027,-0.213711097836494,31.4720516204834,0.20729586482048,87.1399993896484,2.9913158416748,45.5094223022461,0.838026881217957
-InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,214.009994506836,0.0,2.34375,0.626202881336212,0.272406101226807,0.0,2.66666674613953,0.0,256.9697265625,0.0,1.0,292.965393066406,0.0844352319836617,4.73167085647583,0.0,2.32294201850891,0.525750935077667,7.77446889877319,0.0,0.0,1.77174508571625,-0.0126671520993114,6.33209180831909,0.000635935924947262,20.2299995422363,0.999393343925476,6.66418409347534,0.768235802650452
-InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,842.059997558594,1.01926302909851,4.24489784240723,1.90344846248627,2.20140957832336,0.72777646780014,2.53439998626709,0.0,1007.70196533203,1.0,0.0,1578.50500488281,0.268598765134811,9.81225776672363,0.0,5.78068113327026,1.72354829311371,22.3421745300293,0.0,0.0,5.33920860290527,-0.0144954202696681,19.0563793182373,-0.0335677973926067,,2.98600840568542,31.883472442627,0.807887554168701
-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,834.070007324219,1.62139940261841,6.48148155212402,1.31305491924286,1.70420050621033,0.926616668701172,3.16534781455994,0.0,1322.07177734375,1.0,5.0,2329.41552734375,0.730861186981201,11.0940160751343,2.4663667678833,6.34999465942383,0.687337934970856,27.4212837219238,0.0,15.9185342788696,4.93372344970703,-0.251307457685471,26.6567363739014,-0.146527543663979,127.449996948242,3.44985365867615,48.6331558227539,
-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%29,289.079986572266,0.715298771858215,5.55765581130981,0.9360431432724,1.07178688049316,0.334464758634567,3.25,0.0,737.714416503906,4.0,1.0,1187.60485839844,0.214048847556114,8.12933444976807,2.07621812820435,4.05581760406494,0.46669140458107,20.9523086547852,0.0,5.67623996734619,3.00028252601624,0.0228537023067474,19.0445117950439,0.0647455826401711,112.360000610352,2.02767515182495,29.4842166900635,0.598522007465363
-InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,1159.05004882812,3.25746941566467,7.30246925354004,3.26287221908569,5.44970560073853,2.11401557922363,6.22222232818604,1.0,1027.95495605469,1.0,0.0,1335.33129882812,0.284359306097031,12.2131633758545,0.0,7.98739242553711,2.09599328041077,34.4548568725586,0.0,2.21041893959045,7.9396915435791,0.20266580581665,34.3120613098145,-0.098823457956314,86.7099990844727,6.1216926574707,37.5733680725098,0.870569884777069
-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%29,863.070007324219,1.69425964355469,7.48611116409302,1.33779466152191,1.52228581905365,0.939475119113922,4.34567880630493,0.0,1611.57250976562,2.0,2.0,2662.93310546875,0.330427646636963,12.245964050293,1.5,7.45955228805542,0.790209114551544,32.9456062316895,0.0,17.2312812805176,5.62574052810669,-0.0595823004841805,35.3634338378906,-0.00379008566960692,107.699996948242,3.73855066299438,44.0454406738281,0.803770959377289
-InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,397.070007324219,1.79480946063995,5.61224508285522,4.25147008895874,3.88547134399414,0.954594135284424,4.59183692932129,1.0,666.173950195312,0.0,1.0,833.663330078125,0.478371769189835,9.70916080474854,0.0,7.31228303909302,2.26160097122192,32.5893135070801,0.0,1.0,8.24953651428223,0.239044800400734,30.6388301849365,-0.154271006584167,118.25,6.72856330871582,30.2580890655518,0.781104624271393
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,114.029998779297,0.150000005960464,1.63265311717987,0.212132036685944,0.224999994039536,0.0,0.979591846466064,0.0,306.804779052734,0.0,0.0,352.726928710938,0.155081227421761,4.20306777954102,0.0,2.31420826911926,0.150000005960464,12.847728729248,0.0,1.0,1.55571103096008,0.0383092723786831,8.33452606201172,-0.00447946460917592,63.189998626709,0.956023514270782,5.33957052230835,0.73474258184433
-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%29,690.049987792969,0.664107263088226,7.30246925354004,0.330944657325745,0.378841519355774,0.312156647443771,6.22222232818604,0.0,780.186218261719,0.0,0.0,956.5380859375,0.183363944292068,8.37831497192383,0.0,4.65646553039551,0.252519905567169,16.7999401092529,0.0,5.81609010696411,3.07605028152466,0.137566208839417,16.1632976531982,-0.115240670740604,97.7799987792969,1.8179452419281,16.1632976531982,0.717529654502869
-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%2C1-4H3,3839.0400390625,1.89997231960297,18.3673477172852,1.03025674819946,1.02661406993866,1.04085147380829,15.7526750564575,0.0,1303.87524414062,2.0,0.0,1472.62731933594,0.536209285259247,17.6871891021729,0.142857149243355,10.8788709640503,0.526099443435669,29.0978755950928,0.0,12.4563493728638,7.40613651275635,0.124197535216808,26.9925518035889,-0.0349373295903206,52.5999984741211,5.05840015411377,32.3209190368652,0.818536639213562
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0799999237061,1.01001107692719,4.24489784240723,2.38675689697266,3.18857359886169,0.458130538463593,2.02040815353394,0.0,1083.04675292969,2.0,0.0,1798.45141601562,0.229722589254379,9.93317699432373,0.5,4.92348861694336,0.801852881908417,54.4726943969727,0.0,0.0,4.0654501914978,-0.0752719342708588,25.0318050384521,-0.122439339756966,34.1399993896484,3.62600493431091,81.9136734008789,0.488632708787918
-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%29,805.059997558594,1.86882281303406,7.51300716400146,1.05442190170288,1.3973867893219,1.11748790740967,4.26035499572754,0.0,1433.30419921875,0.0,1.0,2235.25317382812,0.451294839382172,12.0406494140625,0.0,7.05108213424683,0.622893929481506,29.7566547393799,2.0,12.3759098052979,5.33467674255371,0.37602636218071,28.3329582214355,-0.337103575468063,,3.74241089820862,37.171085357666,0.832160294055939
-InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,336.059997558594,1.65385806560516,4.03292179107666,1.85770428180695,3.40512537956238,0.713439524173737,3.02972650527954,0.0,1275.19543457031,0.0,0.0,1943.4736328125,0.352139979600906,11.7239799499512,0.0,6.37024402618408,2.92533493041992,55.3382377624512,0.0,7.58543252944946,7.12198448181152,0.0288239698857069,27.4228706359863,-0.0950807183980942,,3.06044721603394,35.6584358215332,0.756592631340027
-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%29,1339.06005859375,1.21840238571167,7.69526624679565,1.48969662189484,2.05764985084534,0.812628924846649,5.47919130325317,1.0,1049.50805664062,1.0,0.0,1488.306640625,0.444013297557831,13.1371536254883,0.0,7.87600564956665,0.891286194324493,33.4615631103516,0.0,6.11400985717773,5.69394445419312,0.405420958995819,32.4831008911133,-0.176020309329033,82.6699981689453,3.67634153366089,42.2247505187988,0.939216792583466
-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%2C1-2H3,2291.09008789062,2.23324537277222,13.6930475234985,1.99712836742401,2.18428802490234,1.20035684108734,8.77198314666748,0.0,2124.35913085938,1.0,0.0,3305.8134765625,0.858286559581757,19.5999984741211,0.0,11.022518157959,1.20931839942932,50.2622680664062,0.0,24.5746726989746,8.39924049377441,-0.0672165527939796,42.8561096191406,0.291839957237244,71.3499984741211,5.33173513412476,69.3166122436523,0.897353768348694
-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%2C1-4H3,2649.03002929688,2.50396299362183,8.34714031219482,2.52641367912292,2.84829187393188,1.29267776012421,5.04166650772095,,1549.29528808594,,0.0,2282.83447265625,0.443552732467651,15.8266744613647,0.0,9.34814643859863,1.86685609817505,27.3234062194824,0.0,15.2958040237427,8.44567012786865,0.0590870305895805,28.6604595184326,-0.121481396257877,39.439998626709,5.44218969345093,33.988826751709,0.422245979309082
-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%29,1059.06994628906,1.86054420471191,7.71349859237671,1.26727521419525,1.64169728755951,1.09915542602539,4.11033010482788,0.0,1641.39990234375,1.0,1.0,2661.39819335938,0.479863971471786,12.2741861343384,0.111111111938953,7.26495885848999,0.62724781036377,31.5311241149902,0.0,12.3759098052979,5.42807340621948,0.343611121177673,31.8893566131592,-0.302956193685532,,3.94584107398987,42.4994506835938,0.509131252765656
-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%29,394.040008544922,0.666793763637543,5.77777767181396,0.527670443058014,0.615215361118317,0.308752596378326,3.96000003814697,0.0,737.130737304688,1.0,1.0,1004.70336914062,0.319087892770767,8.45307636260986,0.125,4.60164880752563,0.330037713050842,23.6216793060303,0.0,9.17985534667969,3.02995920181274,-0.0744911357760429,16.9482917785645,0.0461551249027252,49.6599998474121,1.84429216384888,23.2123699188232,0.836948812007904
-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%29,601.049987792969,1.29223620891571,4.03292179107666,1.09627652168274,1.42181015014648,0.734294235706329,1.76454293727875,,1084.53771972656,,,1947.7099609375,0.300049245357513,9.07369136810303,0.0,5.02280521392822,0.544305682182312,17.7999401092529,2.0,6.98857831954956,3.87142848968506,-0.0100867655128241,19.6618518829346,0.0310797151178122,35.8300018310547,2.75342798233032,29.8803844451904,0.827190458774567
-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%29,884.030029296875,1.12569379806519,5.32544374465942,0.669819056987762,0.824690282344818,0.595653831958771,3.26326751708984,0.0,1016.17602539062,0.0,0.0,1441.07727050781,0.181324198842049,9.85009288787842,0.0,5.98763275146484,0.481305956840515,18.079963684082,2.0,11.4511032104492,4.52309703826904,0.118533045053482,19.9971122741699,-0.0335477255284786,,2.61090803146362,23.6618518829346,0.809662818908691
-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%2C1-3H3,1138.0400390625,1.33353197574615,8.22684288024902,1.05579257011414,1.60421061515808,0.709822356700897,4.26666688919067,0.0,1147.6552734375,1.0,0.0,1707.10131835938,0.426489025354385,11.9580812454224,0.0,6.71203660964966,0.445908010005951,27.6216793060303,0.0,10.6467142105103,4.28075504302979,0.0738404244184494,21.446569442749,-0.0806569904088974,29.5400009155273,3.04065036773682,34.5335540771484,0.74418181180954
-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%29,602.039978027344,0.628866016864777,5.77777767181396,0.435097366571426,0.557734251022339,0.280694365501404,3.96000003814697,0.0,703.625732421875,0.0,1.0,978.442321777344,0.29498416185379,8.31918334960938,0.0,4.39743566513062,0.316794484853745,16.268913269043,0.0,7.18844223022461,2.81415867805481,-0.0213297419250011,15.4948320388794,0.0125794867053628,67.8399963378906,1.58411419391632,19.2144832611084,0.740087330341339
-InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,58.0400009155273,0.0,1.85185182094574,0.909124553203583,0.274969905614853,0.0,2.66666674613953,0.0,305.804504394531,1.0,1.0,369.142578125,0.310190379619598,5.12324857711792,0.5,2.31162428855896,1.57687592506409,23.9744453430176,0.0,0.0,2.89884972572327,-0.135374665260315,10.5676584243774,0.0808032751083374,37.2999992370605,0.698866784572601,18.392126083374,0.535804390907288
-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%2C1-2H3,776.080017089844,1.30274033546448,8.44444465637207,1.1301417350769,1.66108536720276,0.725354433059692,5.37890625,1.0,1112.42858886719,1.0,0.0,1640.80187988281,0.617927670478821,13.4294443130493,0.0,7.35693740844727,0.666405558586121,51.8865509033203,0.0,8.86721420288086,4.93237924575806,0.51184868812561,36.5924949645996,-0.223836541175842,54.5699996948242,3.21914744377136,53.6107788085938,0.820995628833771
-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%29,1609.13000488281,2.80532360076904,9.27392292022705,2.41969585418701,3.93861365318298,1.55746257305145,5.7362961769104,0.0,1864.58984375,3.0,1.0,3032.296875,0.996331989765167,15.1983518600464,1.42381393909454,9.28671550750732,1.09137368202209,43.7022590637207,0.0,3.46139478683472,7.57227277755737,0.681259274482727,41.7238388061523,-0.659790098667145,,5.91994714736938,62.2293128967285,0.737186312675476
-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%29,1101.06994628906,1.01620769500732,9.90397834777832,0.78269076347351,0.855425953865051,0.507524609565735,7.19999980926514,0.0,1079.50805664062,2.0,2.0,1499.11328125,0.692877769470215,11.599401473999,1.19526600837708,6.29461050033569,0.497386634349823,25.592321395874,0.0,10.9513111114502,4.42033433914185,-0.0141092110425234,23.4911079406738,0.10906533151865,122.209999084473,2.75942301750183,31.8435859680176,0.942790389060974
-InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,43.0099983215332,0.0,2.0,0.0,0.0,0.0,0.0,0.0,111.527198791504,0.0,0.0,31.3256549835205,0.0293095912784338,3.67106771469116,0.0,2.09583687782288,0.0,46.2580909729004,0.0,0.0,1.38873016834259,-0.00281726010143757,7.65267562866211,0.0,0.0,0.0,0.0,0.752328038215637
-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%29,8786.1396484375,4.05721950531006,17.6399993896484,4.62308788299561,6.98407697677612,2.88252711296082,11.2753019332886,0.0,3426.56909179688,2.0,6.0,5601.2978515625,1.57714867591858,29.2009086608887,3.47503423690796,17.0175914764404,2.96679353713989,60.4280853271484,0.0,26.9369201660156,14.4987983703613,-0.0931890979409218,59.1438407897949,-0.405393540859222,,9.67719078063965,99.3896560668945,0.797035396099091
-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%2C1-9H3,6447.02978515625,3.8485734462738,14.0741357803345,3.52833533287048,4.37460660934448,2.95050573348999,9.43638515472412,0.0,2360.58813476562,1.0,0.0,3676.16918945312,0.380819082260132,23.7349700927734,0.0,13.931923866272,2.27511954307556,36.3234062194824,0.0,17.738374710083,12.0156393051147,0.0370870716869831,36.6604614257812,-0.0235387235879898,,8.08390712738037,55.3209190368652,0.864832162857056
-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%2C1-4H3,1215.08996582031,1.57692515850067,6.96320009231567,2.24634003639221,3.47556567192078,1.187131524086,4.56599283218384,1.0,1016.08941650391,0.0,0.0,1536.21667480469,0.615638494491577,13.5185022354126,0.0,8.92898559570312,1.45091605186462,40.8942909240723,0.0,1.08738040924072,7.27747678756714,0.52204954624176,35.3296318054199,-0.417665988206863,,5.00952100753784,45.9042587280273,0.948804259300232
-InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,146.029998779297,0.586029410362244,2.80276823043823,0.488132447004318,0.624801576137543,0.228284925222397,1.20982992649078,0.0,507.647247314453,2.0,0.0,825.007080078125,0.382737040519714,5.53414583206177,0.25,3.1438467502594,0.227670907974243,13.3234071731567,0.0,6.87156677246094,2.22256088256836,0.191299796104431,13.3283681869507,-0.194822862744331,,1.5522872209549,17.6567363739014,0.643462717533112
-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%29,436.070007324219,1.02991676330566,5.55765581130981,0.887323915958405,1.20024490356445,0.569130718708038,3.49519896507263,0.0,1116.095703125,0.0,0.0,1647.45532226562,0.352271318435669,10.3129959106445,0.0,5.80551862716675,0.611441671848297,40.5782127380371,0.0,5.8085036277771,4.37234592437744,0.332010716199875,24.1846942901611,-0.30659219622612,,2.69405269622803,36.648365020752,0.799538791179657
-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%2C1-3H3,1469.05004882812,1.42522156238556,6.84000015258789,1.84209561347961,1.96670854091644,0.809523463249207,4.4963264465332,0.0,1432.96850585938,0.0,1.0,2243.39282226562,0.260076344013214,12.9066362380981,0.0,7.12531471252441,1.86937499046326,29.5671863555908,0.0,10.6328945159912,6.49678754806519,-0.0145787950605154,24.4747428894043,0.0407898910343647,,3.51350402832031,33.6162338256836,0.808420419692993
-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%29,659.030029296875,0.765044212341309,5.18559551239014,0.984261572360992,1.09240770339966,0.35068091750145,3.27272725105286,0.0,754.083374023438,0.0,1.0,1108.66821289062,0.281643688678741,8.95737648010254,0.0,4.45737600326538,0.5357546210289,15.9089260101318,0.0,5.33041000366211,3.31319856643677,0.203986078500748,15.3286466598511,-0.0866204723715782,41.8199996948242,2.15657901763916,21.1587371826172,0.903273940086365
-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%2C1-2H3,2046.05004882812,2.07508087158203,12.2963762283325,1.71170926094055,2.17175650596619,1.06729102134705,7.25925922393799,0.0,1948.3681640625,1.0,0.0,2973.07421875,0.534061372280121,17.54345703125,0.0,10.0389051437378,1.041219830513,40.3961486816406,0.0,26.4306735992432,7.64330530166626,-0.0447267293930054,35.7783813476562,0.105105876922607,59.3199996948242,4.89270734786987,53.2761383056641,0.863583028316498
-InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,102.050003051758,0.0,2.34375,0.189651370048523,0.242444276809692,0.0,6.0,1.0,142.643493652344,1.0,2.0,132.577819824219,0.31146028637886,4.52193832397461,1.5,2.65066123008728,0.323007196187973,22.6865749359131,0.0,0.0,1.90004992485046,0.0410176515579224,16.836332321167,-0.136529713869095,67.3399963378906,0.817658960819244,11.6083335876465,0.597420156002045
-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%2C1-3H3,1063.06005859375,4.08583784103394,8.22684288024902,3.61812400817871,5.33788919448853,1.85509049892426,5.68047332763672,1.0,1331.44104003906,0.0,0.0,1818.92041015625,0.288092643022537,14.2630929946899,0.0,11.3133029937744,2.46305584907532,43.5826110839844,0.0,5.48213529586792,10.6986331939697,0.170600742101669,40.3139381408691,-0.111669637262821,110.959999084473,8.20161628723145,44.6661911010742,0.905888080596924
-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%29,199.070007324219,0.181055873632431,4.0,0.166378632187843,0.137022063136101,0.0934911370277405,9.14285755157471,1.0,209.307205200195,2.0,3.0,228.426651000977,0.56227970123291,5.24350690841675,2.58640933036804,2.83726859092712,0.387556940317154,19.8827476501465,0.0,1.15470051765442,2.0553297996521,-0.163007602095604,18.8811492919922,0.321017652750015,116.669998168945,0.753125965595245,11.3461694717407,0.817462861537933
-InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,544.02001953125,0.644570469856262,3.3950617313385,1.32165634632111,1.55267477035522,0.211075142025948,2.49307489395142,0.0,678.994995117188,0.0,2.0,1050.95739746094,0.108915656805038,7.62647819519043,0.200000002980232,3.93524742126465,1.46125411987305,13.5489377975464,0.0,5.85380077362061,3.95145201683044,-0.00136778992600739,12.6641836166382,0.0017636037664488,40.4599990844727,1.78814971446991,17.6604595184326,0.74470067024231
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,214.050003051758,0.427555739879608,3.59999990463257,0.43682649731636,0.44450169801712,0.120613142848015,2.21453285217285,0.0,481.759552001953,2.0,0.0,692.737670898438,0.0961242616176605,5.65046167373657,0.5,2.90413928031921,0.281375914812088,13.6289024353027,0.0,5.85380077362061,2.07536292076111,-0.0179443098604679,12.6054878234863,-0.0474402830004692,86.1800003051758,1.25118947029114,16.6854667663574,0.524643778800964
-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,423.059997558594,1.48363316059113,5.96982145309448,1.26994800567627,1.31172931194305,0.844115853309631,3.99583768844604,0.0,1345.64794921875,2.0,0.0,2084.94384765625,0.29605770111084,10.9784440994263,0.5,6.47629547119141,0.8663010597229,41.8766670227051,0.0,11.1876850128174,5.18718290328979,0.0960194766521454,32.5745506286621,-0.0200872048735619,51.75,3.33471846580505,42.8070106506348,0.692255258560181
-InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,1258.01000976562,0.666666686534882,16.0555553436279,0.0,0.0,0.0,14.222222328186,0.0,704.031494140625,0.0,0.0,701.635192871094,0.0,10.3923044204712,0.0,6.0,0.0,115.686866760254,0.0,0.0,3.46410155296326,0.0,18.0,0.0,0.0,2.0,9.0,
-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%2C1-4H3,1924.02001953125,2.85960912704468,5.32525968551636,3.44332981109619,4.40237998962402,1.70617842674255,2.60302448272705,0.0,1370.97106933594,0.0,0.0,2461.25610351562,0.332660377025604,13.1090250015259,0.0,7.8144884109497,1.58112061023712,21.5489387512207,0.0,10.0454368591309,7.06445741653442,-0.1067750826478,23.3283672332764,0.132175609469414,,5.44647932052612,34.0991134643555,0.952272951602936
-InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,397.059997558594,1.28772461414337,5.61224508285522,2.79835605621338,2.04103374481201,0.840137720108032,5.32544374465942,0.0,1310.77294921875,0.0,0.0,1562.30541992188,0.177577093243599,10.4639129638672,0.0,5.64440631866455,1.02779829502106,37.2309875488281,0.0,0.0,5.23244476318359,0.0841490626335144,24.8040046691895,0.00510031124576926,121.26000213623,4.20304012298584,42.8407173156738,0.642891108989716
-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%29,916.039978027344,0.696482062339783,6.07438039779663,1.09283721446991,1.8691246509552,0.450664043426514,3.76923084259033,0.0,921.848571777344,0.0,1.0,1394.52294921875,0.361986547708511,10.4045896530151,0.0,5.07540988922119,0.677049815654755,18.268913269043,0.0,5.60977554321289,3.90834641456604,0.221973538398743,17.8272018432617,-0.104654677212238,45.060001373291,2.31221318244934,25.4913864135742,0.826129913330078
-InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,205.059997558594,0.466823786497116,4.48148155212402,0.551549732685089,0.561210513114929,0.211075484752655,2.72108840942383,0.0,555.133056640625,3.0,1.0,830.966979980469,0.273471415042877,6.42857313156128,1.30139529705048,3.29319500923157,0.312949061393738,16.8178520202637,0.0,6.83080291748047,2.33381581306458,0.0233176965266466,15.1034860610962,-0.0592423751950264,97.4599990844727,1.4763765335083,21.4876613616943,0.71807724237442
-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%2C9H2,1102.05004882812,1.52466058731079,7.69526624679565,1.22619640827179,1.72813856601715,1.00441408157349,4.5,0.0,1304.86437988281,0.0,0.0,1940.74572753906,0.386661142110825,12.2526407241821,0.0,7.06551456451416,0.677426218986511,35.9199523925781,0.0,11.8114175796509,5.35523653030396,0.0162620153278112,25.3985843658447,0.082661084830761,,3.65130186080933,35.6408004760742,0.871705710887909
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,140.039993286133,0.268005818128586,3.11111116409302,0.0977283865213394,0.0966604053974152,0.0486815720796585,1.79999995231628,0.0,265.990264892578,1.0,0.0,310.947265625,0.147481873631477,4.27983808517456,0.0,2.31988120079041,0.0577350258827209,10.2689142227173,0.0,0.0,1.38356494903564,-0.0484479926526546,9.96519756317139,0.0549362823367119,0.0,0.839112281799316,8.9372091293335,0.386309921741486
-InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,285.029998779297,0.900191307067871,4.02216053009033,0.584611296653748,0.79638934135437,0.399133712053299,1.91999995708466,0.0,698.903930664062,2.0,0.0,1100.84362792969,0.0570435300469398,6.80516195297241,0.5,3.91012239456177,0.257319629192352,14.9089260101318,0.0,10.127366065979,2.75538396835327,-0.0162229556590319,15.2731170654297,-0.0115078771486878,34.1399993896484,1.96331775188446,20.8269233703613,0.836698830127716
-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%29,415.059997558594,0.644287526607513,5.91499996185303,0.419836312532425,0.503469109535217,0.269269406795502,3.81096410751343,0.0,898.305236816406,0.0,1.0,1223.16967773438,0.257276147603989,8.47770118713379,0.0,4.9884729385376,0.301312297582626,23.3421745300293,0.0,5.75657844543457,3.46341633796692,0.0412155240774155,21.3062553405762,0.0456386096775532,,2.16759896278381,18.7186870574951,0.879399299621582
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0600004196167,1.00110292434692,3.3950617313385,2.77899146080017,3.65978360176086,0.45367643237114,1.5625,0.0,1112.02917480469,0.0,0.0,1797.39135742188,0.189304560422897,9.80336093902588,0.0,4.90168046951294,0.85042005777359,58.2765197753906,0.0,0.0,4.15168046951294,-0.0946522802114487,23.7104244232178,-0.0473261401057243,0.0,4.0044116973877,90.6973724365234,0.374617755413055
-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%29,1006.15997314453,1.57254135608673,12.4592590332031,1.39180076122284,1.88547956943512,0.821957111358643,8.6982250213623,0.0,1746.84399414062,3.0,1.0,2839.3603515625,1.45464694499969,15.658763885498,1.42381393909454,8.6140718460083,0.827982544898987,49.9971656799316,2.0,9.16432857513428,6.05782175064087,0.988088190555573,47.0432205200195,-0.931849837303162,154.190002441406,3.87954211235046,65.1478652954102,0.833206951618195
-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%2C1-2H3,1774.07995605469,2.18721675872803,10.5081214904785,2.65281128883362,2.64596772193909,1.15254080295563,6.53333330154419,0.0,1809.13952636719,1.0,0.0,2785.6416015625,0.813556492328644,17.4452991485596,0.0,9.79046726226807,1.72739160060883,45.9022827148438,0.0,18.8104515075684,8.17801570892334,-0.0640037804841995,38.523738861084,0.162132665514946,59.3199996948242,5.42592525482178,64.0767974853516,0.925059080123901
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,88.0199966430664,0.59917026758194,2.51999998092651,0.436435788869858,0.344206035137177,0.125988155603409,1.79999995231628,0.0,452.600219726562,0.0,0.0,564.630737304688,0.0509229935705662,5.57718801498413,0.0,2.95526051521301,0.377964466810226,23.4255065917969,0.0,5.65685415267944,2.30930733680725,-0.00233003846369684,11.9034748077393,-0.00136178592219949,0.0,1.30749583244324,14.8069496154785,0.551614582538605
-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%29,274.059997558594,1.00280737876892,5.36507940292358,1.36522090435028,1.24924266338348,0.445324182510376,3.5,0.0,930.577270507812,1.0,1.0,1391.07458496094,0.447163045406342,9.89744091033936,0.5,5.08912324905396,0.720471560955048,40.4616661071777,0.0,6.03235626220703,4.01665639877319,-0.194338232278824,22.1835803985596,0.164240017533302,46.5299987792969,2.64384078979492,46.2324714660645,0.910674154758453
-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%2C1-2H3,1375.06994628906,1.60073208808899,9.97229957580566,1.03859579563141,1.22557258605957,0.746604859828949,5.99728393554688,0.0,1497.61169433594,1.0,0.0,2289.68432617188,0.740772068500519,15.0645732879639,0.0,8.46217250823975,0.672832727432251,37.5306053161621,2.0,17.6330165863037,5.86330652236938,-0.152308851480484,32.9411239624023,0.277015149593353,,3.6948127746582,47.8535308837891,0.640739023685455
-InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,358.010009765625,0.779039084911346,2.34375,0.235702261328697,0.25,0.117851130664349,1.5,0.0,327.382263183594,0.0,0.0,374.345489501953,0.0269772820174694,4.69023466110229,0.0,3.14982986450195,0.16666667163372,7.35998821258545,0.0,3.04182171821594,2.39809012413025,-0.00447217142209411,7.16618537902832,-0.000343292398611084,26.0200004577637,1.64982986450195,5.33237028121948,0.350457340478897
-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%29,394.070007324219,0.623534619808197,4.67999982833862,0.610434114933014,0.623062372207642,0.313660830259323,4.3878116607666,0.0,789.323608398438,2.0,1.0,1144.84313964844,0.298336118459702,7.84846973419189,1.5,4.43060493469238,0.565622448921204,23.9456043243408,0.0,5.85380077362061,3.26190948486328,0.0752434656023979,25.1114349365234,0.0536388121545315,110.029998779297,1.67259275913239,20.8252925872803,0.950120508670807
-InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,394.040008544922,0.57672393321991,5.77777767181396,0.50809121131897,0.528737425804138,0.270205736160278,3.27272725105286,0.0,627.04638671875,2.0,0.0,883.712585449219,0.560497939586639,7.9423942565918,0.142857149243355,3.9543604850769,0.25,17.0978755950928,0.0,8.59655952453613,2.56051349639893,0.200271517038345,15.9925518035889,-0.0743746683001518,52.5999984741211,1.72709548473358,22.3209190368652,0.725852787494659
-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%29,765.130004882812,1.58153247833252,9.42768573760986,1.48486232757568,1.75102126598358,0.81821471452713,7.038733959198,0.0,1668.76000976562,4.0,1.0,2724.533203125,0.753110826015472,14.9818801879883,2.19557762145996,8.51706409454346,1.25786304473877,51.7134284973145,0.0,14.4383792877197,6.66270399093628,0.121464982628822,44.0287208557129,-0.0368135124444962,118.480003356934,3.72386336326599,62.3683853149414,0.865398168563843
-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%2C1-3H3,2608.03002929688,1.84432637691498,11.4075002670288,1.82908844947815,2.1013240814209,1.02273321151733,7.33506965637207,0.0,1737.19714355469,0.0,0.0,2588.88305664062,0.433087289333344,16.8516178131104,0.0,9.69602966308594,1.36241543292999,30.3234062194824,0.0,18.0246696472168,7.39659214019775,-0.0238341130316257,31.9925518035889,0.0377779640257359,27.6900005340576,4.55578422546387,42.6530113220215,0.438077092170715
-InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,124.059997558594,0.591205477714539,3.80622839927673,0.94173264503479,1.09986865520477,0.284130305051804,2.25,0.0,671.283203125,2.0,0.0,1009.60852050781,0.135993793606758,7.26354789733887,0.5,3.66602420806885,0.511299014091492,29.6944217681885,0.0,5.11154460906982,2.89460110664368,-0.0212455000728369,17.3427772521973,-0.033577099442482,60.1599998474121,1.90005350112915,31.6846027374268,0.563085198402405
-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%29,1605.0400390625,1.49697196483612,9.20918369293213,0.956827700138092,1.01747334003448,0.818955838680267,5.9504132270813,0.0,1287.078125,0.0,0.0,1836.19482421875,0.400459736585617,12.99001121521,0.0,7.1244912147522,0.67165869474411,22.8544330596924,1.0,11.0710687637329,5.26084232330322,0.0625398606061935,23.9936656951904,0.0527611821889877,,3.32289505004883,29.1874694824219,0.745176017284393
-InChI%3D1S%2FCClN%2Fc2-1-3,2.01999998092651,0.0,2.0,0.0,0.0,0.0,0.0,0.0,47.3094863891602,0.0,0.0,13.36851978302,0.127181217074394,2.08110690116882,0.0,0.790553510189056,0.0,11.0727415084839,0.0,0.0,0.253546267747879,0.00706765288487077,4.11792278289795,0.0,23.7900009155273,0.0,0.0,0.735866904258728
-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%2C11H2,876.059997558594,3.46967554092407,7.51300716400146,2.27472257614136,3.15866279602051,2.2895667552948,4.26035499572754,0.0,1149.76879882812,0.0,0.0,1803.46496582031,0.344862997531891,12.1555290222168,0.0,8.24893474578857,0.98254805803299,29.5519638061523,3.0,14.4207906723022,7.12454414367676,0.0073405560106039,29.3695545196533,0.00651648081839085,,5.94784021377563,39.2444381713867,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,200.0,0.335167527198792,3.11111116409302,0.179152488708496,0.174792468547821,0.0823979601264,1.79999995231628,0.0,387.989349365234,0.0,0.0,453.287109375,0.0,4.67120838165283,0.0,2.60760712623596,0.096225045621395,8.0,0.0,3.96540641784668,1.6148077249527,0.0,8.0,0.0,0.0,1.03527474403381,7.0,0.864959955215454
-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%2C1-3H3,1429.05004882812,1.60089433193207,9.90397834777832,1.15230226516724,1.76410114765167,0.910751640796661,5.28979587554932,0.0,1353.05261230469,2.0,0.0,2049.28735351562,0.542907118797302,13.5734367370605,0.200000002980232,7.7458233833313,0.462558060884476,31.3961486816406,0.0,14.2187824249268,4.81777048110962,-0.0641415268182755,24.7786617279053,0.222382694482803,46.6100006103516,3.47140550613403,40.1422080993652,0.552558720111847
-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%29,80.0299987792969,0.0,2.25,0.0608580633997917,0.0,0.0,4.0,0.0,117.620849609375,1.0,0.0,90.324577331543,0.195165738463402,3.01016235351562,0.0,1.19931364059448,0.149071201682091,6.49444532394409,0.0,0.0,0.770878255367279,0.0570457205176353,5.02445030212402,-0.023993007838726,46.3300018310547,0.166267320513725,2.88555788993835,0.757214188575745
-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%29,415.059997558594,0.699345469474792,5.91499996185303,1.11230373382568,0.889656066894531,0.341015696525574,3.81096410751343,0.0,867.3154296875,0.0,1.0,1227.57019042969,0.352709263563156,9.74972629547119,0.0,4.80439043045044,0.53787088394165,32.6944198608398,0.0,6.4474196434021,3.50465774536133,-0.0297609008848667,20.7858657836914,0.108924016356468,45.060001373291,2.42682385444641,38.1765632629395,0.8033367395401
-InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,851.010009765625,1.3444105386734,3.59999990463257,1.52066850662231,1.88056206703186,0.915320217609406,2.21453285217285,0.0,642.672729492188,0.0,1.0,915.533935546875,0.0752622708678246,7.87793493270874,0.0,4.78990936279297,0.863500475883484,11.7744693756104,0.0,6.83080291748047,4.39344358444214,-0.0120851658284664,11.3320922851562,-0.00141777843236923,20.2299995422363,2.98719000816345,14.9962759017944,0.730384647846222
-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%2C1-2H3,535.090026855469,1.83714950084686,6.96320009231567,2.22813415527344,3.04332137107849,1.00972270965576,4.56599283218384,1.0,1099.60949707031,0.0,0.0,1656.39868164062,0.571382164955139,13.6315879821777,0.0,8.70742702484131,1.41261446475983,55.5998229980469,1.0,3.48040437698364,7.02948188781738,0.329808801412582,38.3745613098145,-0.25175353884697,82.4800033569336,4.97243309020996,63.9124336242676,0.628029227256775
-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%29,1094.06005859375,1.20643925666809,8.39273357391357,0.927522778511047,1.21761894226074,0.56406170129776,5.78566741943359,0.0,1224.83715820312,0.0,1.0,1875.19946289062,0.534758746623993,12.6327209472656,0.0,6.98101139068604,0.706757128238678,29.4150581359863,0.0,13.9592924118042,5.14271450042725,0.0860730707645416,27.0740013122559,0.00443347822874784,41.8199996948242,2.89777374267578,38.8159103393555,0.676620900630951
-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%29,541.070007324219,1.02911341190338,8.0222225189209,0.82417219877243,0.906366407871246,0.438368439674377,5.0,0.0,1115.69921875,1.0,1.0,1647.515625,0.466754287481308,11.2339496612549,0.25,6.13524007797241,0.539568066596985,33.9857559204102,0.0,12.8046846389771,4.40555047988892,0.21894645690918,26.4442329406738,-0.349236398935318,61.689998626709,2.74128437042236,40.0517578125,0.81308901309967
-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%29,1281.06005859375,1.23251724243164,6.07438039779663,1.01815342903137,1.47036910057068,0.858242869377136,5.26446294784546,0.0,1134.984375,0.0,0.0,1630.1513671875,0.328258574008942,11.5337657928467,0.0,6.87216854095459,1.55484712123871,23.9276924133301,0.0,0.94494080543518,5.66419172286987,0.381152480840683,21.0014228820801,-0.371913105249405,,2.72152900695801,24.499979019165,0.560673654079437
-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%2C1-5H3,1301.05004882812,1.27129185199738,8.44444465637207,1.35819792747498,2.019127368927,0.611510455608368,4.4963264465332,0.0,1216.58874511719,2.0,0.0,1912.32104492188,0.675135433673859,12.5967149734497,0.200000002980232,6.38655233383179,0.65088826417923,23.4578647613525,0.0,8.05601978302002,4.63630247116089,-0.046521820127964,22.4911079406738,0.33311465382576,55.8400001525879,3.14649605751038,36.760066986084,0.754986226558685
-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%29,721.049987792969,0.639119148254395,7.34999990463257,0.40736648440361,0.394677221775055,0.280723690986633,5.77777767181396,0.0,782.190612792969,0.0,1.0,1031.74621582031,0.436180055141449,9.58385372161865,0.0,4.75847434997559,0.44160071015358,18.6289024353027,0.0,6.45510816574097,3.31377935409546,0.294630765914917,18.1595726013184,-0.179339334368706,57.4199981689453,1.65579080581665,20.6575717926025,0.865693688392639
-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%29,1063.06005859375,1.22604632377625,5.96982145309448,2.02742528915405,2.00426173210144,0.592036783695221,4.26666688919067,1.0,977.977600097656,1.0,0.0,1537.60034179688,0.505683839321136,12.2618455886841,0.0,6.32492589950562,1.76937770843506,34.0465621948242,0.0,5.85380077362061,5.79555225372314,0.417936623096466,30.0952663421631,-0.203292697668076,57.3699989318848,3.19294619560242,40.314338684082,0.913034319877625
-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%2C13H2,1657.05004882812,2.22136640548706,9.08734703063965,1.75826609134674,2.29368257522583,1.28171324729919,5.01925945281982,0.0,1720.64086914062,0.0,0.0,2708.82958984375,0.294212251901627,14.2600069046021,0.0,8.49998664855957,0.928746819496155,33.1527061462402,0.0,12.8416290283203,6.5637903213501,-0.0021117920987308,29.308837890625,-0.0507647804915905,,4.73718118667603,39.2329559326172,0.806120038032532
-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%29,2473.05004882812,1.64000129699707,12.3688888549805,0.736499011516571,1.02304577827454,0.97466778755188,7.42439746856689,0.0,1229.59497070312,0.0,0.0,1695.08544921875,0.837394177913666,14.9741163253784,0.0,8.99367046356201,0.321975260972977,27.8723449707031,0.0,11.9529457092285,5.85506391525269,-0.0902837142348289,28.3209190368652,0.398305952548981,,3.85796165466309,32.8735809326172,0.786711990833282
-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%29,328.040008544922,0.706988573074341,5.02422142028809,0.960093557834625,0.797893106937408,0.341370403766632,3.32409977912903,,780.319885253906,,,1078.45239257812,0.186987280845642,8.60137176513672,0.0,4.60340785980225,0.472573101520538,29.559965133667,0.0,7.57937431335449,3.29439663887024,-0.00109663745388389,17.5679378509521,-0.022501839324832,32.5900001525879,2.21659779548645,32.6824417114258,0.792359530925751
-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%2C1-3H3,1589.08996582031,1.55989801883698,12.1427717208862,1.31620895862579,1.49905526638031,0.764832019805908,7.57119989395142,0.0,1548.13269042969,1.0,0.0,2355.9296875,0.818706035614014,15.9872226715088,0.0,8.39499950408936,0.684409618377686,37.3239860534668,0.0,15.8731393814087,5.7998948097229,-0.061580378562212,34.8451194763184,0.0359046123921871,69.4800033569336,3.86300849914551,52.4173965454102,0.787513077259064
-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%29,1234.0400390625,1.24642074108124,6.55401659011841,0.963741898536682,1.29813599586487,0.787663698196411,3.81096410751343,0.0,874.467224121094,0.0,1.0,1234.15881347656,0.266136974096298,9.95490550994873,0.0,5.9418625831604,0.433186739683151,16.8544330596924,0.0,5.19102096557617,4.15121936798096,0.186295419931412,16.3292026519775,-0.198853492736816,,2.90400981903076,22.3257579803467,0.678917706012726
-InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,1258.09997558594,11.2262506484985,9.83364868164062,6.58407163619995,11.3550128936768,12.0262660980225,8.0,2.0,1357.98132324219,0.0,0.0,1821.19775390625,0.595385253429413,16.7507877349854,0.0,14.4787397384644,4.38178062438965,57.9097175598145,0.0,0.0,15.9270429611206,0.397346585988998,55.9487342834473,-0.366467952728271,171.320007324219,13.5658483505249,61.4398422241211,0.871850490570068
-InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,721.059997558594,1.10713028907776,7.34999990463257,2.4761700630188,3.21433639526367,0.616293370723724,5.77777767181396,0.0,1268.05029296875,1.0,0.0,1662.412109375,0.303102254867554,12.8436946868896,0.0,7.03632116317749,1.22461128234863,46.4004707336426,0.0,2.17637634277344,6.14688587188721,0.101045526564121,25.0254306793213,-0.0436875633895397,45.6100006103516,3.87249732017517,53.3813018798828,0.617204785346985
-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,520.059997558594,1.30794787406921,6.84000015258789,1.19823515415192,1.44020092487335,0.587034225463867,3.44250011444092,0.0,1337.90588378906,0.0,0.0,2093.9970703125,0.205220639705658,11.675443649292,0.0,6.58302116394043,0.571664392948151,36.8654594421387,4.0,12.4174356460571,4.8213062286377,-0.0761639997363091,27.2881927490234,-0.050009161233902,,3.36758232116699,45.4246215820312,0.802960276603699
-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%29,1175.10998535156,1.62452936172485,7.92000007629395,2.14605331420898,2.999183177948,0.939735293388367,4.9886622428894,0.0,1601.95385742188,6.0,0.0,2746.41015625,0.37146258354187,13.5449914932251,3.1143274307251,7.52378988265991,1.35506510734558,35.2145195007324,0.0,5.60793161392212,6.34162855148315,-0.0313447676599026,34.9408378601074,0.0448005571961403,140.059997558594,3.63772749900818,48.3741340637207,0.88200318813324
-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%2C1-2H3,1654.05004882812,2.2006471157074,9.0,2.27008318901062,2.46572494506836,1.0022120475769,5.51770114898682,,1666.56994628906,1.0,0.0,2411.59497070312,0.444388508796692,16.1278419494629,0.0,9.14603614807129,1.76344215869904,43.7489128112793,0.0,16.5227203369141,7.95922899246216,0.089429996907711,33.5639343261719,-0.0248885825276375,35.5299987792969,4.81392240524292,41.5564880371094,0.831699430942535
-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%2C1-3H3,1884.05004882812,1.82313895225525,7.05078125,3.23851037025452,3.0693359375,1.1090407371521,4.73338222503662,0.0,1471.42553710938,0.0,1.0,2317.80737304688,0.268169939517975,13.8732557296753,0.0,7.83930349349976,2.06355404853821,30.5671863555908,0.0,6.61037969589233,7.28543949127197,-0.0216099880635738,25.4747428894043,0.0330466330051422,,4.57131814956665,35.4500503540039,0.718470692634583
-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%2C6H2,954.070007324219,1.63957619667053,5.78000020980835,1.46335124969482,2.32610321044922,1.09604012966156,2.88000011444092,0.0,1334.40026855469,0.0,0.0,2251.54858398438,0.556942045688629,11.7990818023682,0.0,6.8778018951416,0.781547605991364,37.0544090270996,0.0,8.03965854644775,5.35858964920044,-0.036921925842762,27.4227561950684,0.112313844263554,,3.77241659164429,39.6925430297852,0.569624960422516
-InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,569.080017089844,1.16360104084015,6.25,2.21410799026489,2.25105738639832,0.720294833183289,4.0,1.0,796.617309570312,2.0,0.0,1205.74035644531,0.470208436250687,11.2868919372559,0.5,7.13374519348145,1.22706735134125,33.0105018615723,0.0,5.85380077362061,6.25799083709717,0.348315328359604,32.4600944519043,-0.233015611767769,103.730003356934,4.47626686096191,37.6506958007812,0.928123116493225
-InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,1043.03002929688,1.89902973175049,6.47750854492188,0.930532336235046,1.62101149559021,0.932142496109009,3.59183669090271,0.0,964.311828613281,1.0,0.0,1281.53381347656,0.206883445382118,10.1073045730591,0.0,6.71126556396484,0.332189947366714,21.2622108459473,0.0,5.72054958343506,4.99203586578369,0.13592617213726,18.1702175140381,-0.0589711889624596,45.6100006103516,3.62861251831055,22.8344020843506,0.93126654624939
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,228.361831665039,0.0,0.0,135.155410766602,0.129209727048874,4.80909824371338,0.0,2.4432008266449,1.4578629732132,62.6835975646973,0.0,0.0,3.31373596191406,0.031750425696373,12.5561504364014,0.0,0.0,0.0,0.0,0.486965835094452
-InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,86.0500030517578,0.757674813270569,3.1640625,1.43480038642883,1.4123170375824,0.24280709028244,2.5,0.0,797.747131347656,0.0,0.0,1154.87866210938,0.240633562207222,8.2148380279541,0.0,4.20901727676392,1.90415191650391,42.2110023498535,1.0,3.30192732810974,4.51179122924805,-0.0379353202879429,19.1393203735352,0.115531235933304,,1.79692077636719,30.2516899108887,0.609668731689453
-InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,1024.10998535156,0.721085786819458,11.5520000457764,1.66264796257019,1.13448333740234,0.427973181009293,9.58579921722412,0.0,1341.61596679688,2.0,0.0,1618.982421875,0.605052053928375,15.0960817337036,0.16666667163372,8.74017906188965,1.16998076438904,43.9210891723633,0.0,0.0,6.67671966552734,0.20611684024334,34.3384819030762,-0.0712106227874756,159.699996948242,3.97332954406738,46.1549682617188,0.730424046516418
-InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,251.029998779297,0.424472123384476,4.13265323638916,0.367900490760803,0.404318660497665,0.131597489118576,2.21453285217285,0.0,471.500305175781,1.0,1.0,646.600219726562,0.340864390134811,6.07311105728149,0.25,3.11745357513428,0.17838516831398,13.3234071731567,0.0,5.55315780639648,2.00873064994812,0.106573946774006,12.3283681869507,-0.161003842949867,46.5299987792969,1.30935895442963,16.6567363739014,0.819393336772919
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.03000020980835,0.0,1.33333337306976,0.0,0.0,0.0,,0.0,177.885971069336,0.0,0.0,105.975578308105,0.146240457892418,3.97903060913086,0.0,1.96396100521088,0.841697573661804,27.1382598876953,0.0,0.0,2.22692251205444,0.0365601144731045,8.85521221160889,0.0,0.0,0.0,0.0,0.623574137687683
-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%29,814.070007324219,1.27753162384033,6.18549346923828,1.23224484920502,1.48014712333679,0.815415441989899,4.23140478134155,0.0,1372.60510253906,2.0,0.0,2181.29443359375,0.347420930862427,11.0421352386475,0.5,6.40692186355591,0.870458662509918,28.1166439056396,2.0,7.8993673324585,5.09433889389038,0.152023047208786,29.893159866333,-0.183246836066246,106.349998474121,3.15368890762329,37.8885307312012,0.603884935379028
-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%2C1-4H3,1081.09997558594,2.4225537776947,9.27392292022705,1.84358870983124,2.78801798820496,1.64914071559906,5.48960304260254,0.0,1735.22204589844,2.0,0.0,2895.697265625,0.857136726379395,15.4648294448853,0.16666667163372,9.48825645446777,1.16746771335602,46.6746520996094,1.0,4.05879878997803,7.01187181472778,-0.0663617625832558,35.5846214294434,0.26993465423584,,4.34520292282104,59.3024444580078,0.916435837745667
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,192.059997558594,1.95223665237427,3.3950617313385,4.48108768463135,6.42127370834351,0.998824298381805,1.5625,0.0,1161.49096679688,0.0,0.0,1878.3134765625,0.298728197813034,10.2674617767334,0.0,5.92792224884033,1.30930733680725,58.2765197753906,0.0,0.0,5.69027423858643,-0.149364098906517,23.7104244232178,-0.0746820494532585,0.0,5.8567099571228,90.6973724365234,0.531505107879639
-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%29,1610.06005859375,3.05255317687988,7.92000007629395,2.31317949295044,3.3968391418457,1.60999727249146,4.15879011154175,0.0,1824.99157714844,1.0,1.0,3001.85205078125,0.37355563044548,14.6855134963989,0.25,9.33859729766846,0.988576531410217,39.1094207763672,0.0,14.9977378845215,7.71669626235962,0.294597148895264,31.7864189147949,-0.258606433868408,,6.12692928314209,48.5722770690918,0.75868558883667
-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%29,347.070007324219,0.200148522853851,8.31999969482422,0.224165916442871,0.223265647888184,0.0807488411664963,6.1875,0.0,519.741088867188,0.0,2.0,616.236511230469,0.561537504196167,7.7986364364624,0.25,3.67940449714661,0.150623053312302,17.7633590698242,0.0,2.2941734790802,1.9440233707428,0.0140708051621914,15.5468530654907,-0.213020637631416,110.559997558594,1.00571620464325,19.9307346343994,0.839513659477234
-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%2C1-2H3,43.0099983215332,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,43.9687728881836,0.0,0.0,0.0,0.181732878088951,1.8224618434906,0.0,1.07735025882721,0.0,3.77446913719177,0.0,0.0,0.61237245798111,0.0,3.66418385505676,0.0,40.4599990844727,0.0,0.0,0.484119236469269
-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%29,879.059997558594,0.715730845928192,5.91499996185303,0.606863439083099,0.84347414970398,0.528456151485443,5.03999996185303,0.0,905.2041015625,0.0,0.0,1260.39147949219,0.357147037982941,10.2603712081909,0.0,5.5050163269043,0.791864573955536,24.5126934051514,0.0,0.0,4.35557508468628,0.350153028964996,18.6135902404785,-0.387172669172287,,1.75650143623352,22.7315120697021,0.877278625965118
-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%2C1-2H3,1645.06005859375,2.79886937141418,9.87128162384033,2.83225297927856,3.18116474151611,1.34226477146149,5.79561042785645,0.0,1971.08813476562,1.0,0.0,2876.61352539062,0.536445260047913,18.6054344177246,0.0,10.3705348968506,2.54304909706116,117.199577331543,0.0,18.8104515075684,9.9875831604004,-0.00556599581614137,43.1319961547852,0.081038810312748,59.3199996948242,5.32317113876343,54.6780128479004,0.807654798030853
-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%2C1-2H3,1129.10998535156,1.59360158443451,9.08734703063965,1.29876804351807,1.8911052942276,0.937587320804596,5.25,0.0,1269.35473632812,4.0,0.0,2124.94848632812,0.491315126419067,13.0916547775269,1.44224953651428,7.13075828552246,0.641170024871826,33.0439605712891,0.0,7.89949941635132,5.05316877365112,0.0322883389890194,28.9563312530518,-0.0117731476202607,97.5400009155273,3.28121733665466,50.0554466247559,0.84149295091629
-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%2C1-2H3,682.080017089844,2.91153860092163,6.18549346923828,4.90544033050537,4.91610479354858,2.15002489089966,3.02958583831787,1.0,1300.15625,2.0,0.0,2135.51782226562,0.626493692398071,12.8878450393677,0.25,9.56334209442139,2.5055718421936,40.3637847900391,0.0,8.50282955169678,10.1479082107544,0.44041919708252,40.1371078491211,-0.508147478103638,,8.28730201721191,49.0133743286133,0.823709487915039
-InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,169.020004272461,0.308288514614105,2.51999998092651,0.197177410125732,0.155508920550346,0.0569202154874802,1.79999995231628,0.0,339.597503662109,0.0,1.0,425.971496582031,0.0707517489790916,4.33396482467651,0.0,2.33364915847778,0.17076064646244,9.13445663452148,0.0,5.65685415267944,1.5915322303772,-0.00484593026340008,8.49827766418457,-0.00194008101243526,46.25,0.893088161945343,7.99655437469482,0.675031125545502
-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%2C1H3,512.059997558594,1.77165150642395,5.76000022888184,1.37785613536835,2.3014349937439,1.07084047794342,2.87970614433289,0.0,1234.04528808594,2.0,0.0,2070.79956054688,0.512093722820282,10.6768608093262,0.200000002980232,6.26085758209229,0.646127700805664,33.5239028930664,0.0,8.82600879669189,4.74610614776611,0.0792026743292809,25.1182308197021,0.179964393377304,,3.47922301292419,39.1227722167969,0.717501103878021
-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%2C1-3H3,1141.06005859375,1.29280471801758,7.31985712051392,1.17084240913391,1.79791593551636,0.69880086183548,3.62130188941956,0.0,1229.58532714844,2.0,0.0,2020.59594726562,0.697533071041107,11.8807916641235,0.200000002980232,6.38258934020996,0.567105054855347,23.8178520202637,0.0,9.96413612365723,4.6164813041687,-0.00527224410325289,24.0172805786133,0.303887844085693,,3.13614439964294,36.3140907287598,0.728857696056366
-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%29,1027.05004882812,1.86355423927307,6.18549346923828,2.42541885375977,2.76627659797668,0.898856818675995,3.36596059799194,0.0,1358.80993652344,0.0,2.0,2178.38159179688,0.254031389951706,12.2996616363525,0.142857149243355,7.14611101150513,1.19112622737885,36.3344345092773,0.0,8.69058513641357,6.04443788528442,-0.0435420349240303,24.9000301361084,-0.00631338218227029,52.8199996948242,4.62678146362305,54.7174377441406,0.769858062267303
-InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.430706411600113,2.72222232818604,0.69114488363266,0.549603521823883,0.136375516653061,1.70414197444916,0.0,441.837127685547,0.0,1.0,601.582214355469,0.0577729977667332,5.67926454544067,0.0,2.96164059638977,0.363210737705231,9.77446937561035,0.0,5.85380077362061,2.26856184005737,-0.0144942896440625,9.33209228515625,0.00738464342430234,20.2299995422363,1.49049186706543,10.6641836166382,0.678694307804108
-InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,601.030029296875,1.37801265716553,4.34911251068115,0.835825800895691,1.06333565711975,0.744451701641083,2.20415234565735,0.0,1091.0234375,0.0,0.0,1841.34167480469,0.107339143753052,8.64336585998535,0.0,5.07798194885254,0.488216191530228,17.079963684082,1.0,16.7830562591553,3.89264726638794,-0.0116993337869644,18.6647415161133,-0.0403198376297951,,2.660893201828,26.4956665039062,0.991028487682343
-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%29,443.049987792969,0.794103801250458,5.77777767181396,0.777153849601746,0.640596330165863,0.357253581285477,3.96000003814697,0.0,791.780578613281,1.0,0.0,1060.73010253906,0.343046694993973,9.53707218170166,0.0,4.76911449432373,0.547590792179108,59.5270042419434,0.0,6.29469060897827,3.53276348114014,-0.0171118266880512,21.5350666046143,0.130103036761284,41.5699996948242,2.18402051925659,30.9622116088867,0.769458830356598
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,544.039978027344,0.584344267845154,4.296875,0.464261829853058,0.732688903808594,0.368961304426193,3.515625,0.0,479.616424560547,1.0,0.0,660.572082519531,0.582213878631592,7.57215070724487,0.0,4.05795669555664,0.414266437292099,15.0978765487671,0.0,2.30940103530884,2.92510581016541,0.249255999922752,14.3246440887451,-0.252439826726913,44.7599983215332,1.58915197849274,14.9925518035889,0.717959105968475
-InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,520.010009765625,1.45710682868958,2.08264470100403,1.70710682868958,2.06066012382507,0.5,1.79999995231628,0.0,441.117126464844,0.0,0.0,598.176391601562,0.113983675837517,6.24264049530029,0.0,4.41421365737915,1.70710682868958,8.35998821258545,0.0,0.0,4.8284273147583,0.0183147843927145,8.66474056243896,0.00603675283491611,,2.91421365737915,7.16618537902832,0.505160927772522
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,19.0400009155273,0.0,2.22222232818604,1.94381725788116,0.0,0.0,3.0,0.0,362.415679931641,0.0,0.0,342.378082275391,0.20918470621109,5.69027423858643,0.0,2.95194792747498,0.857142865657806,36.8510131835938,0.0,0.0,2.99647283554077,-0.104592353105545,12.8069496154785,0.0697282329201698,0.0,1.71428573131561,34.8510131835938,0.592580914497375
-InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,271.049987792969,0.167138949036598,5.76000022888184,0.444746911525726,0.195091232657433,0.0954124182462692,5.53086423873901,0.0,450.91650390625,0.0,1.0,451.004272460938,0.279083609580994,6.97463417053223,0.0,3.84184956550598,0.314686119556427,18.3966674804688,0.0,0.0,2.41096806526184,0.0902719870209694,14.0557765960693,0.0347242802381516,79.4800033569336,1.40790450572968,13.6323146820068,0.908558130264282
-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%2C1-3H3,1469.06005859375,1.34212267398834,6.84000015258789,1.87243902683258,1.86849462985992,0.743900299072266,4.4963264465332,0.0,1296.13427734375,0.0,1.0,2016.54553222656,0.418490797281265,12.814884185791,0.0,7.06704139709473,1.84972977638245,30.3416557312012,0.0,8.45763683319092,6.42242479324341,-0.0349109284579754,25.1389274597168,0.091221734881401,60.1699981689453,3.476322889328,35.7742614746094,0.795287370681763
-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%2C1-2H3,1645.06005859375,2.28256034851074,9.87128162384033,2.40368151664734,2.63956999778748,1.07736527919769,5.79561042785645,0.0,1811.08508300781,1.0,0.0,2695.203125,0.558789670467377,16.9452991485596,0.0,9.54046726226807,1.80074167251587,46.1089019775391,0.0,18.8104515075684,8.22262954711914,-0.000114276852400508,35.7301216125488,0.0854881331324577,59.3199996948242,5.04648208618164,47.2761383056641,0.775332808494568
-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%2C1-2H3,814.090026855469,2.71691417694092,6.63520431518555,4.74324178695679,4.57761096954346,1.82020795345306,3.55555558204651,,1307.13879394531,1.0,0.0,2035.63879394531,0.504751443862915,12.9795970916748,0.0,9.6092185974121,2.45992827415466,40.3092918395996,0.0,6.5518536567688,10.0795593261719,0.293909937143326,40.5249900817871,-0.354140281677246,130.029998779297,8.13727188110352,48.3471717834473,0.890100419521332
-InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,1114.03002929688,1.3264023065567,7.3125,0.913992822170258,1.32603025436401,0.772484064102173,7.03999996185303,0.0,906.892700195312,1.0,0.0,1109.357421875,0.208113744854927,10.8562278747559,0.0,6.37158870697021,1.04010343551636,21.2622108459473,0.0,3.91332173347473,5.60686302185059,0.144861578941345,17.1702175140381,-0.0708579793572426,45.6100006103516,2.49090623855591,20.1667728424072,0.755986988544464
-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%2C1-3H3,1286.09997558594,2.37747883796692,9.0,1.70890617370605,2.67664432525635,1.67750775814056,5.09342575073242,0.0,1711.43823242188,1.0,0.0,2993.30590820312,0.971291303634644,15.1015119552612,0.0,8.74050235748291,1.09606504440308,41.9068870544434,1.0,7.61990022659302,7.08116912841797,-0.0241425950080156,34.9095115661621,0.236136689782143,,4.59855556488037,55.9631538391113,0.853270709514618
-InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,61.0299987792969,0.0,2.25,0.0456435456871986,0.0,0.0,4.0,0.0,93.8053283691406,0.0,1.0,72.0409851074219,0.259615421295166,2.85546183586121,0.0,1.08597922325134,0.0456435456871986,6.90892601013184,0.0,0.0,0.509276688098907,0.142307981848717,5.16246128082275,-0.0428490415215492,53.310001373291,0.193349167704582,2.49827718734741,0.491231739521027
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,919.039978027344,1.17809188365936,6.43787002563477,0.945359408855438,1.10783922672272,0.634576857089996,3.32179927825928,0.0,1113.48059082031,0.0,0.0,1750.05871582031,0.340085357427597,10.4352989196777,0.0,5.52816295623779,0.451184451580048,20.268913269043,0.0,15.0080585479736,3.91345882415771,-0.0531510189175606,20.660737991333,0.0924159958958626,70.5,2.800288438797,31.100040435791,0.579666972160339
-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%29,2174.10009765625,2.0638587474823,12.69753074646,1.99808990955353,1.90088188648224,1.10510015487671,10.0017232894897,0.0,2024.63159179688,0.0,0.0,3067.30712890625,0.735583603382111,19.0046310424805,0.0,10.6457033157349,1.96494150161743,45.4522171020508,0.0,20.1678562164307,8.73727607727051,0.177283003926277,41.8478088378906,0.0135939018800855,,5.05960083007812,59.6956214904785,0.772259950637817
-InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,290.019989013672,0.839010834693909,3.1640625,0.441986858844757,0.569400668144226,0.366250514984131,1.60000002384186,0.0,552.516235351562,1.0,0.0,830.081115722656,0.244870468974113,6.04011106491089,0.0,3.64682960510254,0.219913199543953,12.5489377975464,0.0,8.44211196899414,2.58179330825806,0.0529459789395332,12.9962759017944,-0.0294161457568407,,1.79486393928528,15.6604595184326,0.898494958877563
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,114.029998779297,0.0,3.20000004768372,0.0322748608887196,0.0322748608887196,0.0,5.33333349227905,0.0,139.028106689453,0.0,1.0,112.48445892334,0.251423269510269,3.56256866455078,0.0,1.67351281642914,0.0456435456871986,7.90892601013184,0.0,0.5,0.738165259361267,0.121631443500519,6.16246128082275,-0.0234279092401266,53.310001373291,0.281056076288223,3.49827718734741,0.650118887424469
-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%29,16417.150390625,7.5932936668396,21.9657135009766,6.3322696685791,9.326904296875,4.62508964538574,11.4667711257935,0.0,4942.9794921875,1.0,3.0,8713.416015625,2.11632251739502,39.455982208252,0.607379555702209,23.2689037322998,3.23596811294556,75.2025527954102,0.0,45.442325592041,19.4905586242676,-0.0454118326306343,78.3025741577148,-0.134347945451736,,14.2921676635742,143.1455078125,
-InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,201.089996337891,0.676073610782623,5.55765581130981,0.878476858139038,0.983613908290863,0.311330437660217,3.25,0.0,641.642272949219,6.0,0.0,1039.01818847656,0.205123513936996,7.94583129882812,3.1143274307251,3.92096614837646,0.440438449382782,21.7267780303955,0.0,5.11154460906982,2.88035082817078,0.0278421845287085,19.8193511962891,-0.028685225173831,137.460006713867,1.94183719158173,30.3145866394043,0.493830353021622
-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%2C1-4H3,2139.05004882812,2.33313965797424,10.7142858505249,1.66449368000031,2.72431468963623,1.68657195568085,6.57439422607422,0.0,1480.32507324219,2.0,0.0,2102.47412109375,0.404798656702042,15.078501701355,0.25,9.43458557128906,1.03424668312073,30.8111476898193,0.0,13.5262975692749,7.60739374160767,-0.121960677206516,27.0554981231689,-0.177381709218025,81.0299987792969,4.98520183563232,35.9912605285645,0.789945840835571
-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%2C1-7H3,2563.03002929688,1.06205248832703,11.5226335525513,1.66695773601532,1.53779053688049,0.934358060359955,13.1944446563721,0.0,1209.50207519531,1.0,0.0,1494.00817871094,0.437928080558777,15.439923286438,0.0,8.26603126525879,1.58550930023193,24.3234062194824,0.0,7.7428503036499,6.97328424453735,0.0441020168364048,22.6604595184326,0.0228212457150221,35.5299987792969,3.64492082595825,25.3283672332764,0.903488218784332
-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%29,420.040008544922,0.660433828830719,5.02422142028809,0.673308968544006,0.459647655487061,0.272253513336182,3.70370364189148,0.0,706.278747558594,1.0,0.0,946.469360351562,0.284462541341782,8.29875659942627,0.0,4.21047210693359,0.541565895080566,22.2071990966797,0.0,6.29469060897827,3.26790857315063,0.208984345197678,16.1147556304932,-0.110226586461067,32.3400001525879,1.75364923477173,20.730676651001,0.73164027929306
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,10.0200004577637,0.0,2.0,0.0,0.0,0.0,0.0,0.0,91.8749542236328,0.0,0.0,24.6561908721924,0.104592353105545,2.97489356994629,0.0,1.60356748104095,0.0,18.4255065917969,0.0,0.0,0.909137308597565,0.0174320582300425,5.90347480773926,0.0,0.0,0.0,0.0,0.617250561714172
-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%2C1-2H3,442.089996337891,1.43395364284515,7.13580226898193,1.72501111030579,1.88407516479492,0.720889091491699,4.23140478134155,1.0,1166.32177734375,1.0,0.0,1811.876953125,0.666208922863007,13.0717735290527,0.0,6.66548347473145,0.804750144481659,58.5993041992188,0.0,8.04132747650146,5.01549291610718,0.544003784656525,37.5442314147949,-0.2851822078228,54.5699996948242,3.59411907196045,63.0693283081055,0.761569321155548
-InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,289.010009765625,0.366929084062576,2.72222232818604,0.616456806659698,0.658118009567261,0.165854141116142,1.4693877696991,0.0,443.674011230469,0.0,1.0,608.240539550781,0.0539319403469563,5.67926454544067,0.0,2.96762371063232,0.344576835632324,9.77446937561035,0.0,4.58575630187988,2.24041557312012,0.00621890975162387,9.33209228515625,-0.0118222991004586,20.2299995422363,1.43949389457703,12.3283681869507,0.675874888896942
-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%2C1-5H3,1387.06994628906,1.6330189704895,6.85714292526245,2.1981954574585,2.45004916191101,0.932654917240143,4.30839014053345,0.0,1533.22973632812,1.0,0.0,2581.24340820312,0.537991583347321,14.7491464614868,0.0,7.7752423286438,2.20462489128113,40.4688911437988,0.0,6.50159645080566,7.30938148498535,0.10136341303587,29.422477722168,0.00276576145552099,,3.63718104362488,51.720890045166,0.814343392848969
-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%2C22H2,311.140014648438,1.78605651855469,7.78799343109131,2.09397912025452,2.89259958267212,0.97088211774826,4.54321002960205,0.0,1707.32885742188,1.0,0.0,3100.08569335938,0.987892389297485,13.8846235275269,0.0,7.526695728302,1.18084812164307,58.7799453735352,2.0,7.67534255981445,6.19333171844482,-0.115661896765232,41.481071472168,0.179649606347084,,4.18052768707275,77.9726333618164,0.869499564170837
-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%29,772.150024414062,1.30607664585114,11.6201581954956,1.27839088439941,1.45984244346619,0.602151036262512,8.62809944152832,0.0,1431.2666015625,0.0,2.0,2262.330078125,1.34256958961487,15.8044118881226,0.25,8.3184814453125,0.88196462392807,55.5469589233398,0.0,13.0609283447266,6.00929927825928,0.337180703878403,42.2633094787598,-0.0583386234939098,83.6399993896484,3.57955932617188,73.2384414672852,0.578928887844086
-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%29,154.020004272461,0.0589255653321743,4.16666650772095,0.0680413842201233,0.0580769516527653,0.0,3.83999991416931,0.0,200.170608520508,1.0,0.0,172.791488647461,0.272876739501953,4.30806064605713,0.0,2.10095357894897,0.0481125228106976,8.54893779754639,0.0,1.41421353816986,0.956172466278076,0.0750105679035187,6.99627590179443,-0.0217447988688946,26.2999992370605,0.453263133764267,5.99627590179443,0.826145231723785
-InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,305.019989013672,0.538210809230804,3.11111116409302,0.100000001490116,0.106066018342972,0.341227769851685,2.22222232818604,0.0,349.253570556641,0.0,1.0,390.70556640625,0.149716675281525,4.92996120452881,0.0,3.11699485778809,0.0707106813788414,9.13445663452148,0.0,2.44179677963257,2.10860872268677,0.0312913693487644,8.66446208953857,-0.00867316219955683,,1.35281479358673,9.99655437469482,0.425992220640182
-InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,289.089996337891,1.51746463775635,5.55765581130981,2.60245728492737,2.49464178085327,0.818833470344543,3.49519896507263,1.0,969.223388671875,0.0,0.0,1481.35949707031,0.587785661220551,12.2173748016357,0.0,7.5323600769043,1.41261446475983,53.5998229980469,1.0,2.82842707633972,6.77298021316528,0.367950886487961,36.3745613098145,-0.305433213710785,,4.85276556015015,58.7547569274902,0.840376496315002
-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%2C1-2H3,790.119995117188,1.79836523532867,7.08692455291748,1.84699952602386,2.5528392791748,1.00670182704926,4.34567880630493,0.0,1715.40173339844,3.0,0.0,2960.32543945312,0.699753224849701,13.8193988800049,0.595275402069092,7.96466159820557,1.37206614017487,51.3207092285156,0.0,6.08969736099243,6.5626916885376,0.349033504724503,39.8184700012207,-0.345245897769928,,3.87579941749573,59.2339859008789,0.714287936687469
-InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,352.059997558594,2.05656957626343,2.75,2.93629193305969,3.81399273872375,0.98984706401825,1.70132327079773,0.0,1133.42126464844,4.0,0.0,1954.45104980469,0.324301987886429,7.78142642974854,1.62865054607391,5.2593731880188,1.28307926654816,27.3533821105957,0.0,1.63299322128296,5.27919578552246,0.0306772291660309,28.9047393798828,-0.144587486982346,,4.37070941925049,33.4524269104004,0.510738611221313
-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%29,494.040008544922,0.538180232048035,5.77777767181396,0.483002573251724,0.584433495998383,0.276656687259674,4.88888883590698,0.0,717.239807128906,0.0,1.0,946.474548339844,0.300720065832138,8.82332038879395,0.0,4.65366125106812,0.540044903755188,23.6216793060303,0.0,5.98511123657227,3.477290391922,0.169149279594421,17.2803840637207,-0.0679980739951134,41.8199996948242,1.60915231704712,20.3983058929443,0.537784993648529
-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%2C1-2H3,784.039978027344,1.39078009128571,7.34999990463257,1.14199006557465,1.40148568153381,0.839963138103485,4.81663513183594,0.0,1105.55578613281,1.0,0.0,1458.7119140625,0.237367153167725,11.1448211669922,0.0,6.69466495513916,0.530440151691437,30.9749641418457,0.0,8.25508785247803,4.71636581420898,0.143806740641594,22.121955871582,-0.082731194794178,45.6100006103516,3.53200483322144,31.7450771331787,0.605311274528503
-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%2C1-2H3,916.059997558594,0.817119419574738,9.84959983825684,0.571114242076874,0.732654929161072,0.387391597032547,6.11999988555908,0.0,920.075134277344,3.0,0.0,1289.36865234375,0.850766003131866,11.3802108764648,0.512992799282074,6.18588733673096,0.286596477031708,24.6468143463135,0.0,11.0235061645508,3.64720773696899,0.116195566952229,22.9888286590576,0.202155575156212,78.9000015258789,2.26876330375671,32.2019500732422,0.847310423851013
-InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,231.119995117188,0.667389750480652,5.36507940292358,0.654698491096497,0.652071237564087,0.266233772039413,3.5,0.0,512.030212402344,6.0,0.0,793.209838867188,0.263083457946777,7.25409173965454,3.1143274307251,3.59281182289124,0.400000005960464,21.8067417144775,0.0,0.0,2.65711736679077,0.38452285528183,20.3978710174561,-0.391737699508667,,1.6722936630249,27.6435871124268,0.517159879207611
-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%29,659.039978027344,1.62337851524353,3.86776852607727,0.851616382598877,1.36096084117889,1.03595471382141,1.75999999046326,0.0,1046.23681640625,0.0,0.0,1694.97827148438,0.195644080638885,8.60305976867676,0.0,6.02056169509888,0.34552201628685,21.2077178955078,0.0,8.68047523498535,4.66793203353882,-0.0122238481417298,20.3366813659668,0.0627132728695869,,3.66204619407654,20.3868732452393,0.705345869064331
-InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,494.070007324219,0.480935782194138,7.3125,0.739745199680328,0.80246776342392,0.123080663383007,5.48096895217896,0.0,718.696838378906,1.0,1.0,879.05810546875,0.500825941562653,9.33009624481201,0.16666667163372,4.91400766372681,0.447005808353424,23.5311241149902,0.0,0.0,3.19255828857422,0.0755857601761818,18.8864231109619,0.117517948150635,99.7900009155273,1.8198299407959,27.8798160552979,0.795947730541229
-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%29,834.099975585938,0.95037716627121,10.7142858505249,0.662158608436584,0.850423991680145,0.393195003271103,7.90842866897583,0.0,1360.98071289062,0.0,2.0,1883.67993164062,0.74254035949707,13.4924612045288,0.090909093618393,6.6298041343689,0.479077249765396,38.7933349609375,0.0,6.8165454864502,4.30932474136353,0.554872155189514,28.6616039276123,-0.386142015457153,185.960006713867,2.47907018661499,38.6935348510742,0.915047883987427
-InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,7.01000022888184,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.6959047317505,1.0,0.0,0.0,0.156959161162376,1.11535501480103,0.0,0.288675129413605,0.0,2.77446913719177,0.0,0.0,0.0,0.0,1.33209192752838,0.0,17.0699996948242,0.0,0.0,0.667503952980042
-InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,1015.05999755859,5.30291700363159,6.55401659011841,4.59107398986816,7.70150947570801,5.70128536224365,7.875,1.0,1156.08557128906,0.0,0.0,1508.74377441406,0.323013633489609,13.4536924362183,0.0,10.2177677154541,4.52800750732422,40.5826110839844,0.0,0.0,12.2639818191528,0.203384175896645,36.3139381408691,-0.193389430642128,110.959999084473,8.61229228973389,36.389705657959,0.953008353710175
-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%2C1-2H3,1850.07995605469,1.68630254268646,13.2231407165527,0.750617384910583,0.984640419483185,1.02587997913361,8.71005916595459,0.0,1330.12426757812,5.0,0.0,1877.1064453125,0.386456578969955,15.1030654907227,2.07621812820435,8.70460224151611,0.420629739761353,31.3667907714844,0.0,12.7224225997925,5.91627931594849,-0.0165358185768127,29.5425109863281,-0.00755815440788865,94.5800018310547,3.82730865478516,42.0888671875,0.864968419075012
-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%2C1-3H3,2359.1201171875,4.43105220794678,8.79084300994873,4.47846221923828,7.35136604309082,2.89141702651978,3.51734066009521,0.0,3037.45874023438,3.0,6.0,6366.54833984375,0.962012469768524,19.0305862426758,6.59288120269775,10.562237739563,2.07464027404785,49.4029502868652,0.0,6.67383241653442,9.58513164520264,-0.00809720903635025,42.6053047180176,-0.364670753479004,201.850006103516,7.38569402694702,102.415489196777,0.870376169681549
\ No newline at end of file
+SMILES,MDEO-11,MDEC-23,VP-0,TopoPSA,khs.aaN,ATSp1,VC-3,VP-1,geomShape,fragC,VP-2,ATSc1,VPC-4,VP-3,PetitjeanNumber,khs.dO,VP-4,VPC-5,ATSm1,Kier2,ATSc3,VP-5,ATSm2,SC-3,ATSc4,VP-6,Kier3,ATSm4,khs.sOH,khs.dsssP
+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%2C4-6H2,0.0,10.8951015472412,13.9321451187134,,0.0,1671.08520507812,1.4749641418457,8.18894577026367,0.674697756767273,1064.06994628906,7.31041860580444,0.422011852264404,2.23521614074707,4.8261604309082,0.444444447755814,0.0,4.03802442550659,3.84781551361084,80.5380325317383,6.01171875,-0.0625816434621811,2.58812427520752,33.411247253418,1.74481725692749,0.0842152461409569,1.76239788532257,3.12244892120361,54.1557273864746,0.0,0.0
+InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,8.59655952453613,9.5512809753418,,0.0,944.191284179688,0.697213590145111,5.82355165481567,0.666874289512634,1187.02001953125,4.81365871429443,0.197275653481483,1.33956229686737,3.68120312690735,0.444444447755814,0.0,2.48398947715759,1.57294845581055,14.7199764251709,4.67999982833862,-0.022059790790081,1.93499660491943,15.9971113204956,0.910683631896973,0.0430801846086979,1.09885156154633,2.75,18.3323707580566,0.0,0.0
+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,0.99135160446167,8.0069055557251,13.7354831695557,89.870002746582,0.0,1788.92126464844,2.46805334091187,7.45107460021973,0.82385528087616,919.070007324219,7.37605953216553,0.379887402057648,3.2610764503479,4.25868463516235,0.444444447755814,,2.78280520439148,4.27517080307007,22.1778411865234,8.22684288024902,-0.167151227593422,1.83735752105713,20.7682266235352,2.65470051765442,0.116942562162876,1.0295535326004,4.56599283218384,29.7924003601074,,
+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%29,0.381571412086487,15.6165952682495,17.9058933258057,163.119995117188,0.0,1969.78576660156,0.73442941904068,9.6083583831787,0.820050358772278,1986.10998535156,6.78241920471191,0.998324871063232,1.17988204956055,4.42312240600586,0.5,0.0,2.99299693107605,1.52087438106537,43.2145195007324,15.0089235305786,0.51707923412323,2.0487334728241,39.6578788757324,1.81173121929169,-0.346795171499252,1.23961889743805,10.2083330154419,54.6859321594238,3.0,0.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.25,6.99928522109985,12.8249940872192,385.959991455078,0.0,1708.55078125,2.80946946144104,7.62444305419922,0.686772048473358,478.079986572266,8.20241355895996,0.508817732334137,5.94472932815552,6.16645097732544,0.5,2.0,3.44831490516663,5.07513189315796,56.8876953125,5.17479181289673,-0.0395347066223621,2.69017839431763,31.5867538452148,2.13230037689209,-0.0138863427564502,1.70590054988861,2.65927982330322,90.4400482177734,0.0,0.0
+InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,1.88988161087036,8.51988410949707,,0.0,735.499816894531,0.275466829538345,4.72588682174683,0.987268030643463,573.059997558594,2.85856318473816,0.364419013261795,0.36317178606987,1.61436033248901,0.5,0.0,1.15374362468719,0.55086213350296,22.5126934051514,5.671875,0.368721663951874,0.649015843868256,16.6135902404785,0.696923434734344,-0.405190736055374,0.399184584617615,3.70370364189148,20.7315120697021,0.0,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,0.5,7.61591911315918,7.97065448760986,46.5299987792969,0.0,686.090454101562,0.476120948791504,4.1460108757019,0.81468665599823,205.050003051758,3.10079336166382,0.430065751075745,0.649613857269287,1.77554035186768,0.5,1.0,1.1948025226593,0.807590544223785,30.7489147186279,5.02422142028809,-0.18852624297142,0.64647251367569,18.2318420410156,1.09929239749908,0.202839002013206,0.354987353086472,3.70370364189148,27.9520568847656,1.0,0.0
+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%2C1H3,0.814325273036957,14.5546579360962,13.2194185256958,,0.0,1635.85473632812,1.40758347511292,8.4912281036377,0.631569564342499,1212.08996582031,7.33503913879395,0.678459644317627,2.23980665206909,4.6666431427002,0.5,3.0,3.34725308418274,2.90940475463867,38.0917510986328,6.62224864959717,-0.0147260650992393,2.25339484214783,37.5815582275391,3.76160454750061,-0.0769924074411392,1.35009622573853,4.06559991836548,51.4854469299316,0.0,0.0
+InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,1.44224953651428,15.3983068466187,14.921350479126,71.5199966430664,0.0,1592.0673828125,0.895420014858246,8.06582641601562,0.657934367656708,925.119995117188,5.99667167663574,0.557290196418762,1.81182384490967,4.25312232971191,0.454545468091965,4.0,2.81618618965149,2.28189277648926,45.8987693786621,9.87128162384033,0.0411930680274963,1.95818734169006,36.3236694335938,3.33446025848389,-0.0091674504801631,1.12224113941193,5.79561042785645,63.7974739074707,0.0,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,7.00378656387329,6.87234973907471,9.22999954223633,0.0,557.022033691406,0.164266422390938,3.63309836387634,0.852396547794342,419.010009765625,2.27315974235535,0.151841133832932,0.313275456428528,1.47491872310638,0.5,0.0,0.907471597194672,0.347867757081985,11.7744693756104,4.79289960861206,0.00200196006335318,0.535497665405273,11.6641836166382,0.40824830532074,0.0071904007345438,0.243633925914764,2.84444451332092,12.6641836166382,0.0,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.200000002980232,19.6782150268555,18.1681632995605,52.5999984741211,0.0,1593.48608398438,0.635919213294983,10.9991140365601,0.631689846515656,3600.0400390625,7.57551145553589,0.544975399971008,1.36898148059845,5.35370397567749,0.470588237047195,2.0,3.17791032791138,1.51242673397064,31.0978755950928,15.7889270782471,0.196051120758057,2.07339024543762,29.9925518035889,1.15181839466095,-0.035453774034977,1.06930863857269,10.053539276123,42.6492881774902,0.0,0.0
+InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,0.0,14.4412622451782,14.5674390792847,,0.0,1613.55224609375,1.16459262371063,8.29586887359619,0.751710057258606,1015.08001708984,6.71203279495239,0.698850095272064,2.60053944587708,5.16219615936279,0.5,0.0,3.99592351913452,4.22801399230957,79.9714202880859,7.92000007629395,0.0519969090819359,2.63785648345947,34.6786918640137,2.49331903457642,0.0612847097218037,1.59174394607544,4.15879011154175,71.5603637695312,0.0,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.5,0.0,5.37345790863037,40.4599990844727,0.0,353.738128662109,1.90012776851654,2.5059130191803,0.691304266452789,39.0499992370605,3.28422093391418,0.341715097427368,1.19230616092682,0.878310084342957,0.333333343267441,0.0,0.0,0.376418590545654,31.687198638916,1.85185182094574,-0.170003339648247,0.0,12.5193958282471,1.65470051765442,0.119563356041908,0.0,2.66666674613953,23.5919132232666,2.0,0.0
+InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,0.94494080543518,7.11354064941406,15.3539524078369,,0.0,1770.25183105469,0.78316992521286,8.92169284820557,0.93808525800705,1559.11999511719,6.36542463302612,0.883558392524719,1.30600559711456,4.01658630371094,0.5,2.0,2.71217250823975,1.75068759918213,45.5127906799316,10.518627166748,0.523445844650269,1.7058641910553,41.0039138793945,2.3205931186676,-0.682976067066193,0.910924196243286,6.84297513961792,57.1450538635254,1.0,0.0
+InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,0.0,13.3651676177979,13.696403503418,,1.0,1432.98376464844,0.546148478984833,8.39325332641602,0.803601622581482,1752.05004882812,6.05024814605713,0.433755367994308,1.15266513824463,4.38994264602661,0.5,1.0,2.9847207069397,1.40609633922577,27.3564777374268,9.62975788116455,-0.0241902191191912,2.08001637458801,28.2433586120605,1.22850155830383,0.0597036592662334,1.14152884483337,5.7619047164917,36.5169448852539,0.0,0.0
+InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,0.5,5.46568870544434,11.7784557342529,103.730003356934,0.0,819.64208984375,1.09271574020386,7.89214563369751,0.597903609275818,718.080017089844,6.06010055541992,0.454891264438629,1.58301293849945,4.27851963043213,0.5,2.0,3.24698185920715,2.44412589073181,34.0105018615723,7.55555534362793,0.308358460664749,1.36853063106537,33.4600944519043,1.63090085983276,-0.193633466959,0.787162601947784,5.26748991012573,39.6421890258789,0.0,1.0
+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%2C1-3H3,0.0,0.0,11.080849647522,32.6699981689453,0.0,732.109069824219,0.141421362757683,6.85312223434448,0.694944381713867,1609.03002929688,4.6448860168457,0.0618683211505413,0.157735019922256,2.97465872764587,0.5,1.0,1.8688896894455,0.111535504460335,17.4944458007812,13.0666666030884,0.0339780114591122,1.19650459289551,16.2458248138428,0.288675129413605,-0.0256960652768612,0.757668137550354,13.0,14.9965543746948,0.0,0.0
+InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,0.94494080543518,15.299859046936,10.5196094512939,,0.0,1298.21545410156,0.780680179595947,6.34832191467285,0.671647071838379,883.049987792969,5.25621271133423,0.480063945055008,1.73547291755676,4.06366586685181,0.428571432828903,2.0,3.04266119003296,2.52521157264709,23.1854400634766,5.080078125,-0.0201221220195293,2.40812182426453,23.0766162872314,1.73618686199188,-0.324326545000076,1.54974961280823,2.27555561065674,40.6512336730957,1.0,0.0
+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%29,0.650697648525238,5.42803478240967,10.9675388336182,,1.0,1185.62878417969,1.04977834224701,5.95959186553955,0.703430354595184,883.059997558594,4.95233535766602,0.539413750171661,2.35481786727905,3.45281791687012,0.5,2.0,1.81507468223572,2.13377785682678,22.4033718109131,5.78000020980835,0.011766810901463,1.07149112224579,21.99338722229,1.95773088932037,0.0456334538757801,0.590678095817566,2.88000011444092,36.9275665283203,1.0,0.0
+InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,6.87156677246094,7.87578678131104,,0.0,1058.34155273438,0.564040184020996,4.85597991943359,0.85596776008606,420.040008544922,4.0163311958313,0.145797193050385,1.27638912200928,3.16962599754333,0.5,0.0,2.59290361404419,2.11804819107056,20.2077178955078,3.0,0.0696611776947975,1.63940167427063,19.5304851531982,0.816229462623596,-0.0235239528119564,0.989389538764954,1.171875,27.1199321746826,0.0,0.0
+InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,1.0,7.6492862701416,54.5699996948242,0.0,341.682891845703,0.553819298744202,3.57076072692871,0.649633347988129,179.070007324219,2.79270768165588,0.62253075838089,0.504617691040039,1.21125984191895,0.5,1.0,0.517270445823669,0.386088639497757,35.1737976074219,4.79289960861206,0.545852959156036,0.284269422292709,24.6407566070557,1.33502495288849,-0.253500878810883,0.146458253264427,4.44444465637207,22.4316387176514,0.0,1.0
+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%2C1H3,0.0,6.89817905426025,5.20286798477173,46.5299987792969,0.0,427.274810791016,0.192386731505394,2.94723916053772,0.715137004852295,199.029998779297,2.03756427764893,0.358482718467712,0.343271672725677,1.35615253448486,0.400000005960464,0.0,0.885225236415863,0.418364018201828,12.3234071731567,2.55999994277954,0.0846905708312988,0.499630033969879,12.6604595184326,0.622008442878723,-0.0559304244816303,0.21403905749321,1.24099719524384,12.9925518035889,1.0,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,11.3998241424561,7.14336585998535,20.2299995422363,,761.106994628906,0.220051839947701,4.21164083480835,0.726747453212738,420.010009765625,2.88317441940308,0.0548681356012821,0.491756230592728,1.9888436794281,0.428571432828903,,1.3354606628418,0.650328814983368,13.7744693756104,4.48148155212402,-0.00858548190444708,0.861140131950378,14.3320922851562,0.538451671600342,-0.00100874260533601,0.345625728368759,2.26843094825745,17.9962768554688,,
+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%29,0.0,5.60977554321289,8.95737648010254,41.8199996948242,0.0,748.925903320312,0.522541344165802,4.45737600326538,0.896302223205566,659.030029296875,3.29031252861023,0.2834792137146,1.13498711585999,2.30096840858459,0.5,0.0,1.20593225955963,1.19711399078369,15.9089260101318,5.18559551239014,0.193345576524734,0.64602142572403,15.3286466598511,1.156653881073,-0.0716546773910522,0.362743228673935,3.27272725105286,20.8266448974609,1.0,0.0
+InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,0.0,0.0,10.4608125686646,,0.0,1070.0537109375,1.66592991352081,5.41081285476685,0.799461543560028,814.059997558594,5.17838335037231,0.280997186899185,2.49291849136353,3.26831603050232,0.5,0.0,1.75066792964935,2.29290461540222,23.3421745300293,4.88842964172363,0.231188908219337,1.0059118270874,20.1949462890625,2.10518193244934,-0.175473555922508,0.732898950576782,3.22560000419617,31.3670425415039,1.0,0.0
+InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,5.60977554321289,10.1821212768555,67.120002746582,0.0,985.820251464844,0.550634443759918,5.79449319839478,0.696150779724121,690.039978027344,4.01505756378174,0.299844205379486,1.44158387184143,3.09059166908264,0.444444447755814,0.0,2.20429730415344,2.15218544006348,23.036678314209,5.91499996185303,0.20555567741394,0.854770064353943,19.6682167053223,1.10028660297394,-0.0877036303281784,0.55296003818512,3.5,29.505786895752,1.0,0.0
+InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,0.200000002980232,12.9147500991821,17.1222381591797,62.1300010681152,0.0,1854.10339355469,1.98922491073608,8.88699150085449,0.806100726127625,2434.05004882812,7.72060489654541,0.423524558544159,2.16961765289307,4.23605346679688,0.5,1.0,2.94691467285156,2.81161236763,30.0433826446533,9.66686534881592,-0.0263460818678141,1.63872146606445,30.1869125366211,3.15124535560608,0.110904671251774,0.856932818889618,5.9903998374939,49.259334564209,1.0,0.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,5.85380077362061,4.83396482467651,72.2699966430664,0.0,417.245635986328,0.244108095765114,2.53899097442627,0.669765293598175,217.029998779297,1.81825315952301,0.09298737347126,0.342518478631973,1.05158722400665,0.400000005960464,0.0,0.572996973991394,0.306271016597748,10.4944448471069,2.72222232818604,-0.0267242919653654,0.32458508014679,9.66446208953857,0.760079681873322,-0.000209629492019303,0.0909610167145729,1.70414197444916,11.8823909759521,1.0,0.0
+InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.0,8.45763683319092,12.6985683441162,,0.0,1274.09997558594,1.70994091033936,6.92963314056396,0.554880321025848,1301.06005859375,6.18760967254639,0.467361837625504,1.63339912891388,3.24919033050537,0.444444447755814,1.0,1.95267963409424,1.64580571651459,30.3416557312012,6.84000015258789,-0.0536391399800777,1.24813079833984,25.1389274597168,2.32824087142944,0.114303968846798,0.681388914585114,4.4963264465332,35.7742614746094,0.0,0.0
+InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,0.0,11.1995935440063,11.1354570388794,,0.0,1161.53796386719,0.779419720172882,6.50082206726074,0.780361115932465,558.070007324219,5.09187793731689,0.554324805736542,1.81168293952942,3.95567321777344,0.444444447755814,1.0,2.63085842132568,2.30941414833069,40.0660972595215,5.78000020980835,0.0519745349884033,1.58332753181458,26.4794769287109,2.36467933654785,-0.0421551801264286,0.923632979393005,3.19113564491272,48.1667518615723,0.0,0.0
+InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,0.94494080543518,5.78095483779907,8.37303352355957,110.360000610352,0.0,945.834899902344,0.576769828796387,4.69895887374878,0.6694016456604,415.070007324219,3.52357959747314,0.446834176778793,0.914551973342896,2.2693989276886,0.444444447755814,2.0,1.31902575492859,0.938388526439667,24.9456043243408,5.36507940292358,0.282069772481918,0.836329340934753,25.2246952056885,1.77216470241547,-0.266479015350342,0.424434900283813,3.81096410751343,31.6079387664795,1.0,0.0
+InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,0.25,20.3441314697266,15.4774780273438,26.0200004577637,0.0,2032.32336425781,0.99232703447342,8.70614337921143,0.783447623252869,1031.08996582031,6.79236841201782,0.530870735645294,2.01674127578735,4.88291597366333,0.461538463830948,1.0,3.45775604248047,2.89702010154724,52.1271514892578,9.0,0.0137826073914766,2.33010578155518,35.8764953613281,1.92723095417023,-0.0387717559933662,1.30397474765778,4.54321002960205,66.8488464355469,1.0,0.0
+InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,2.62074136734009,4.57369136810303,,2.0,346.908172607422,0.120451420545578,2.34381866455078,0.843845307826996,124.040000915527,1.43925964832306,0.282010853290558,0.184552550315857,0.805794417858124,0.400000005960464,0.0,0.421376675367355,0.146361693739891,10.8544330596924,3.23966932296753,-0.139307796955109,0.224254429340363,10.1630182266235,0.5,0.0910447984933853,0.055412694811821,2.0,10.9379043579102,1.0,0.0
+InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.16666667163372,2.0,8.77592658996582,87.1600036621094,0.0,435.819030761719,0.358251690864563,4.08839130401611,0.915779411792755,547.070007324219,2.69294548034668,0.707244455814362,0.567122519016266,1.61650276184082,0.5,1.0,0.77428275346756,0.595967471599579,23.8827476501465,6.47750854492188,0.625794887542725,0.351152956485748,24.4017448425293,1.50412690639496,-0.375981628894806,0.093300461769104,5.48096895217896,24.308967590332,1.0,1.0
+InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.5,0.0,3.56256866455078,37.2999992370605,0.0,171.350662231445,0.222420245409012,1.53128433227539,0.651114106178284,91.0199966430664,1.08548259735107,0.19309838116169,0.229144126176834,0.36509120464325,0.333333343267441,1.0,0.0,0.0,7.54893827438354,2.22222232818604,0.0317592620849609,0.0,5.66418409347534,0.666666686534882,-0.015347714535892,0.0,3.0,5.32836771011353,1.0,0.0
+InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,0.25,17.7196140289307,15.1631107330322,67.870002746582,0.0,1784.80627441406,0.82171767950058,8.78829956054688,0.840982377529144,1645.06005859375,6.45910167694092,0.590445935726166,1.6135162115097,4.48398685455322,0.5,2.0,2.94642210006714,2.05933499336243,31.8178520202637,9.42768573760986,0.0550541058182716,1.88280165195465,33.8510971069336,1.98792779445648,-0.00748017523437738,0.90139901638031,4.85492658615112,52.2511749267578,0.0,0.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,1.19526600837708,16.348331451416,16.8212966918945,107.650001525879,0.0,1591.83251953125,0.889720618724823,9.02097034454346,0.902195990085602,1279.11999511719,6.38787317276001,1.09509515762329,1.52536106109619,4.08555507659912,0.466666668653488,4.0,2.47410488128662,1.61464357376099,49.0001564025879,11.9234399795532,0.0322687290608883,1.63108313083649,39.6269454956055,3.42946171760559,0.157793343067169,0.844091057777405,7.77520656585693,66.6871337890625,0.0,0.0
+InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.200000002980232,3.79021191596985,13.9392910003662,138.259994506836,0.0,1081.07934570312,2.54792833328247,9.76392078399658,0.939750969409943,1027.08996582031,9.78234958648682,0.866661727428436,4.71259880065918,7.77814102172852,0.444444447755814,2.0,4.95241498947144,5.73584890365601,41.552734375,9.83364868164062,0.359758257865906,3.24008440971375,38.9669189453125,1.61782073974609,-0.214574784040451,1.84157657623291,7.37279987335205,46.610107421875,0.0,1.0
+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%2C1-2H3,0.0,5.85380077362061,5.79499959945679,61.2700004577637,0.0,481.896209716797,0.23848395049572,2.92775654792786,0.79867160320282,310.029998779297,2.00138759613037,0.186346635222435,0.388455599546432,1.2537579536438,0.5,0.0,0.752830326557159,0.43373367190361,11.4944448471069,3.40828394889832,-0.0213753432035446,0.381072014570236,10.9965543746948,0.6910440325737,0.0269944109022617,0.162390694022179,1.99111115932465,13.8823909759521,0.0,0.0
+InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,1.42381393909454,6.484206199646,15.4010343551636,149.059997558594,3.0,1797.48583984375,0.876264572143555,8.21883106231689,0.419712692499161,1323.11999511719,5.96617937088013,0.9834765791893,1.61584210395813,4.00885057449341,0.461538463830948,3.0,2.58945727348328,2.03703379631042,39.5745086669922,10.15625,0.859729170799255,1.67014670372009,40.5504531860352,2.62773132324219,-0.780903875827789,0.798663198947906,5.9903998374939,61.153377532959,1.0,0.0
+InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,0.0,6.68071794509888,9.16056346893311,20.3099994659424,0.0,850.168762207031,0.461833924055099,5.13025808334351,0.93807202577591,602.030029296875,3.59393000602722,0.251544624567032,0.842932224273682,2.16240191459656,0.428571432828903,1.0,1.51186549663544,1.24959719181061,22.8472099304199,5.77777767181396,-0.0649284422397614,0.900659799575806,16.7823848724365,0.846813380718231,0.0821291282773018,0.289362192153931,3.27272725105286,25.370813369751,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,0.5,7.61591911315918,7.83676099777222,46.5299987792969,0.0,647.093994140625,0.4567950963974,4.07906436920166,0.890387117862701,328.040008544922,3.02866840362549,0.397545427083969,0.613013684749603,1.7232232093811,0.5,1.0,1.14091062545776,0.746724545955658,23.0361614227295,5.02422142028809,-0.149943381547928,0.62962019443512,16.2801055908203,1.09929239749908,0.153265193104744,0.338086396455765,3.70370364189148,21.4486885070801,1.0,0.0
+InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.721124768257141,2.94168281555176,6.59691476821899,83.870002746582,0.0,459.26708984375,0.274059772491455,3.43890500068665,0.832856118679047,493.059997558594,2.29596590995789,0.329452127218246,0.610594511032104,1.54469537734985,0.5,2.0,0.978368282318115,0.77232825756073,15.4033708572388,4.296875,-0.0802217423915863,0.458048462867737,14.4361352920532,0.84120112657547,0.165720090270042,0.147138029336929,2.25,18.183126449585,1.0,0.0
+InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,8.07939052581787,7.27350282669067,12.0299997329712,0.0,739.75537109375,0.16666667163372,4.32136726379395,0.699293375015259,469.010009765625,2.85705089569092,0.0349450334906578,0.27578341960907,1.83625328540802,0.5,,1.20963907241821,0.359116762876511,13.3599882125854,5.02422142028809,-0.00495727034285665,0.78468644618988,14.3323707580566,0.40824830532074,0.00224458891898394,0.286372244358063,3.0,14.664740562439,,
+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%2C1-2H3,0.0,10.6419916152954,12.0025844573975,,2.0,1252.76318359375,0.895032346248627,6.57369041442871,0.613468647003174,982.070007324219,5.12041521072388,0.653690218925476,1.84633195400238,3.36422657966614,0.454545468091965,0.0,2.23994755744934,2.38298010826111,28.7750473022461,7.2664361000061,0.308598518371582,1.30102252960205,26.4063720703125,2.93835973739624,-0.154609903693199,0.637437582015991,4.5211181640625,40.0668334960938,1.0,0.0
+InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,1.19526600837708,16.4123420715332,16.8212966918945,95.9700012207031,0.0,1589.17639160156,0.889720618724823,9.02097034454346,0.756027042865753,1279.11999511719,6.38787317276001,1.03641247749329,1.51725947856903,4.06935214996338,0.5,4.0,2.53913331031799,1.67334222793579,49.0001564025879,11.9234399795532,0.0694577023386955,1.62229692935944,39.6269454956055,3.42946171760559,0.209552764892578,0.777594983577728,7.77520656585693,66.6871337890625,0.0,0.0
+InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,0.16666667163372,12.629186630249,12.944260597229,52.9000015258789,0.0,1321.29565429688,0.503632485866547,7.25168132781982,0.719346821308136,1301.05004882812,4.7013840675354,0.409995883703232,1.15082085132599,3.31982350349426,0.5,1.0,2.22554612159729,1.68115019798279,29.98166847229,9.1065092086792,0.0765572935342789,1.53277182579041,23.4468479156494,1.22447776794434,-0.0837278589606285,0.855477392673492,5.05785131454468,37.5338325500488,1.0,0.0
+InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.0,12.8862371444702,15.2253408432007,,0.0,1496.17565917969,2.23130679130554,8.71005249023438,0.474911749362946,2674.02001953125,8.23207950592041,0.264223396778107,2.30519413948059,4.46923065185547,0.5,0.0,3.48198366165161,3.06555581092834,23.1344566345215,7.71349859237671,-0.121629260480404,2.00089740753174,24.1627388000488,2.78463673591614,0.126548826694489,1.47243213653564,5.86419773101807,31.2182064056396,0.0,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,1.63976919651031,10.3901281356812,84.2699966430664,0.0,965.335815429688,1.04173386096954,5.5685772895813,0.891754984855652,849.070007324219,4.39143514633179,0.453916877508163,0.906518399715424,2.19350671768188,0.444444447755814,0.0,1.47768831253052,1.14153695106506,25.8726825714111,6.07438039779663,0.345910608768463,0.838843941688538,19.7797756195068,1.90403020381927,-0.34142929315567,0.592630088329315,4.81663513183594,26.4238719940186,0.0,0.0
+InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,0.0,12.3679056167603,110.959999084473,0.0,974.154479980469,2.19089031219482,10.1785268783569,0.851382195949554,842.059997558594,10.1363344192505,0.323851048946381,3.29203581809998,7.97686815261841,0.444444447755814,0.0,6.64284229278564,4.97582483291626,39.5826110839844,8.31999969482422,0.179173097014427,4.66457080841064,35.3139381408691,0.926776707172394,-0.112907931208611,3.33097386360168,7.03999996185303,35.5415649414062,0.0,1.0
+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%29,0.200000002980232,15.0729455947876,16.5122680664062,49.4099998474121,0.0,1784.17150878906,1.94124782085419,8.94314670562744,0.761495769023895,2375.0400390625,7.67917585372925,0.322954326868057,2.01114583015442,4.18027067184448,0.461538463830948,2.0,2.80828523635864,2.46924066543579,28.268913269043,9.46745586395264,-0.0327445641160011,1.67344260215759,28.5227279663086,3.02683663368225,0.110887348651886,0.956637501716614,6.26086950302124,44.2630577087402,0.0,0.0
+InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.125,13.166036605835,12.2241535186768,83.6399993896484,0.0,1154.24035644531,0.465428918600082,6.50499582290649,0.632735848426819,1059.06005859375,4.43130016326904,0.545628249645233,0.624083042144775,2.66047382354736,0.461538463830948,0.0,1.70881175994873,0.76693993806839,25.8178520202637,9.33333301544189,0.366854697465897,1.01166152954102,25.6572933197021,1.47839784622192,-0.153221637010574,0.466844409704208,6.57439422607422,31.6538467407227,2.0,0.0
+InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,1.18558597564697,9.08999061584473,14.8610677719116,,0.0,1141.31848144531,0.434377789497375,9.37305450439453,0.684271156787872,2812.06005859375,6.68467664718628,0.743053436279297,0.792209148406982,4.4690318107605,0.5,1.0,2.88983988761902,0.89466255903244,28.6468143463135,13.2366228103638,-0.271552234888077,1.71282732486725,26.6567363739014,1.08861255645752,0.193350970745087,0.997945070266724,9.33333301544189,34.8611717224121,3.0,0.0
+InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.0,3.68766331672668,13.6243352890015,,2.0,1015.37396240234,1.25119972229004,8.54900932312012,0.883274614810944,1179.07995605469,6.87244129180908,0.630293905735016,2.28161263465881,4.94086647033691,0.444444447755814,0.0,2.33266687393188,2.32910418510437,34.1815376281738,7.69526624679565,0.608582198619843,1.20343482494354,34.3502769470215,1.75290930271149,-0.537240862846375,0.83614456653595,4.79500532150269,40.5818176269531,0.0,1.0
+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%2C1-3H3,0.0,15.3845834732056,13.4061155319214,57.1199989318848,0.0,1334.69348144531,0.475062340497971,7.13197898864746,0.864116728305817,1343.05004882812,4.82536888122559,0.578891754150391,1.01732325553894,3.31057119369507,0.454545468091965,1.0,2.13542151451111,1.24769401550293,26.4578647613525,10.0957336425781,-0.0486200042068958,1.35917091369629,26.7122039794922,1.07690334320068,0.0168191213160753,0.665517926216125,5.5,38.7602233886719,0.0,0.0
+InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,0.0,4.24583578109741,12.5853700637817,,2.0,857.450866699219,1.08899080753326,8.03929996490479,0.767211437225342,919.080017089844,6.29980134963989,0.703675091266632,1.9523332118988,4.40957260131836,0.444444447755814,0.0,1.98976969718933,1.91710007190704,33.596019744873,7.55555534362793,0.528901278972626,1.13548028469086,33.5159034729004,1.5391491651535,-0.573728740215302,0.719065248966217,4.89795923233032,37.747444152832,0.0,1.0
+InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,1.87071561813354,17.8811626434326,15.6805086135864,45.060001373291,0.0,1849.86596679688,0.962798416614532,8.94531059265137,0.686267971992493,1548.07995605469,6.93182516098022,0.726965606212616,1.79032766819,4.77017259597778,0.5,2.0,3.36330151557922,2.40507578849792,40.719554901123,9.87128162384033,0.0549180395901203,2.37065768241882,34.6087532043457,2.27563285827637,-0.0242920722812414,1.20155489444733,5.38903045654297,59.1099891662598,3.0,0.0
+InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.890898704528809,8.56995296478271,9.12686347961426,95.8600006103516,0.0,775.865539550781,0.242897748947144,5.05559730529785,0.594370067119598,689.070007324219,3.16002416610718,0.452524721622467,0.482632219791412,1.95212042331696,0.444444447755814,2.0,1.23621702194214,0.582626938819885,21.592321395874,8.16326522827148,-0.201133251190186,0.820564091205597,19.9338550567627,0.833333313465118,0.185668662190437,0.435204148292542,5.01760005950928,26.5386943817139,2.0,0.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,5.24148273468018,6.95313692092896,79.9300003051758,0.0,866.390319824219,0.723287105560303,4.46010112762451,0.868200242519379,234.029998779297,4.12341165542603,0.0788777470588684,1.08230459690094,2.80100440979004,0.400000005960464,0.0,2.28867197036743,1.64560723304749,22.6154937744141,2.55999994277954,0.0322421565651894,1.49891066551208,16.3417263031006,0.622008442878723,-0.00359984207898378,0.654291927814484,1.24099719524384,18.011510848999,0.0,0.0
+InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,0.200000002980232,19.6782150268555,18.1681632995605,52.5999984741211,0.0,1593.48608398438,0.635919213294983,10.9991140365601,0.691774129867554,3600.0400390625,7.57551145553589,0.544975399971008,1.36898148059845,5.35370397567749,0.470588237047195,2.0,3.17791032791138,1.51242673397064,31.0978755950928,15.7889270782471,0.196051120758057,2.07339024543762,29.9925518035889,1.15181839466095,-0.035453774034977,1.06930863857269,10.053539276123,42.6492881774902,0.0,0.0
+InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,1.42381393909454,12.0524072647095,15.5755205154419,144.960006713867,2.0,1861.99328613281,1.03127980232239,9.08284759521484,0.794673144817352,1548.10998535156,6.9802942276001,0.937405407428741,1.5876008272171,4.45881652832031,0.5,3.0,2.91389632225037,2.12308406829834,40.2145195007324,9.87128162384033,0.329416751861572,1.62744808197021,42.0518951416016,2.81438660621643,-0.195908635854721,0.92382663488388,6.25,56.9344596862793,1.0,0.0
+InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,0.0,6.61022710800171,16.3997764587402,,0.0,1402.91235351562,1.51140880584717,11.0057945251465,0.8475701212883,2257.10009765625,8.6869421005249,0.847825825214386,2.61995220184326,6.5478982925415,0.461538463830948,1.0,5.16771030426025,4.07311487197876,40.7304763793945,9.08734703063965,0.409922629594803,2.78211879730225,41.3741683959961,2.07172155380249,-0.496214866638184,1.99843728542328,5.25,53.6489486694336,0.0,1.0
+InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,0.333333343267441,8.55198383331299,79.4800033569336,0.0,637.70361328125,1.64897918701172,4.66511678695679,0.862831056118011,493.049987792969,4.09999752044678,0.290997445583344,1.82388865947723,2.37295699119568,0.5,0.0,0.442390441894531,1.03849744796753,20.3966674804688,5.61224508285522,0.0626395270228386,0.196669667959213,16.0557765960693,1.49578189849854,0.0446662381291389,0.120067939162254,6.25,16.3555641174316,1.0,0.0
+InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.25,1.70914804935455,11.1535177230835,,0.0,1264.86157226562,1.85454320907593,6.18499040603638,0.958741903305054,953.070007324219,6.10947704315186,0.409628808498383,2.73846316337585,3.87813925743103,0.5,1.0,2.48185706138611,2.89687371253967,26.1166439056396,4.59183692932129,0.284503877162933,1.46216881275177,23.6932239532471,2.45199537277222,-0.255518347024918,0.949123322963715,2.55999994277954,37.7505989074707,1.0,0.0
+InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.5,0.0,2.78045749664307,57.2000007629395,0.0,88.1253967285156,0.0,1.60356748104095,,3.03999996185303,0.327326834201813,0.193335801362991,0.0,0.0,0.5,2.0,0.0,0.0,49.5814971923828,1.33333337306976,0.0483339503407478,0.0,26.5859260559082,0.577350258827209,0.0,0.0,,0.0,0.0,0.0
+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%2C1-5H3,1.44224953651428,6.73137187957764,12.9665775299072,80.3099975585938,0.0,1244.02990722656,1.80359256267548,6.81359148025513,0.922083973884583,1344.06994628906,6.10735082626343,0.174059242010117,2.04905915260315,3.35925102233887,0.444444447755814,4.0,1.82914900779724,2.01285099983215,25.1778411865234,7.51300716400146,-0.068744421005249,1.37451136112213,23.878604888916,2.87395310401917,-0.0349917598068714,0.86203408241272,5.0,37.5400085449219,0.0,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,0.81649661064148,12.3805389404297,,0.0,1121.36865234375,2.52608823776245,9.28397274017334,0.757625222206116,601.099975585938,10.0856027603149,0.716129004955292,4.84628915786743,8.24663734436035,0.444444447755814,1.0,4.28214693069458,4.73431158065796,43.8515243530273,6.07438039779663,0.404795527458191,2.86309313774109,40.168758392334,1.53326976299286,-0.377963572740555,2.40738558769226,3.76923084259033,42.0769119262695,0.0,1.0
+InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,5.65685415267944,5.99004125595093,32.6699981689453,0.0,452.202880859375,0.237529680132866,3.06374406814575,0.816319525241852,214.039993286133,2.08167314529419,0.115254864096642,0.422969400882721,1.32276964187622,0.428571432828903,1.0,0.703969180583954,0.37721773982048,13.9964895248413,4.13265323638916,0.0221574641764164,0.409326761960983,12.8276100158691,0.6910440325737,-0.023359015583992,0.162500277161598,2.5,15.4924955368042,0.0,0.0
+InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.908560276031494,2.0,3.33320450782776,60.689998626709,0.0,140.110855102539,0.129099443554878,1.707151055336,0.770131707191467,139.029998779297,1.01897192001343,0.285273432731628,0.115470051765442,0.421498209238052,0.5,0.0,0.0577350258827209,0.0258198883384466,8.32340717315674,3.20000004768372,-0.142636716365814,0.0,5.99627590179443,0.288675129413605,0.0,0.0,3.0,6.21312189102173,3.0,0.0
+InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,11.6507186889648,7.83004570007324,0.0,0.0,839.405395507812,0.355648905038834,4.54899740219116,0.727599561214447,373.010009765625,3.31280851364136,0.0253396593034267,0.582054376602173,2.166836977005,0.428571432828903,0.0,1.48893344402313,0.747986555099487,20.7127532958984,4.48148155212402,-0.00412112940102816,0.984832167625427,15.9517374038696,0.622008442878723,-0.000300812884233892,0.444089740514755,2.47933888435364,19.9034748077393,0.0,0.0
+InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,1.0,7.25813055038452,,0.0,763.342895507812,0.717130899429321,4.15748739242554,0.615274667739868,289.040008544922,3.81346583366394,0.190474957227707,1.64162218570709,2.96736240386963,0.400000005960464,0.0,1.64274454116821,1.45725953578949,21.9754829406738,2.72222232818604,0.204911604523659,1.30242133140564,15.0064668655396,0.760079681873322,-0.139732643961906,0.48155152797699,1.70414197444916,20.6834526062012,0.0,0.0
+InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,0.0,27.529483795166,18.1510906219482,68.5500030517578,0.0,1943.15148925781,0.953950762748718,10.348219871521,0.988197565078735,2308.07006835938,7.60285806655884,0.85607236623764,1.62817847728729,4.87599515914917,0.5,1.0,3.37387704849243,2.15611481666565,39.4619522094727,13.9212312698364,0.110706396400928,2.0341055393219,38.6543998718262,2.20076751708984,0.0960428789258003,1.02680778503418,8.56123638153076,55.2004165649414,0.0,0.0
+InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,1.16253924369812,2.14913988113403,6.05009365081787,93.3600006103516,0.0,366.863006591797,0.229099437594414,3.22218060493469,0.687373220920563,374.059997558594,2.05428457260132,0.345785915851593,0.284740597009659,1.10583126544952,0.428571432828903,1.0,0.581884324550629,0.283994674682617,14.8178520202637,6.69421482086182,-0.132803082466125,0.269578874111176,12.2421007156372,0.492799282073975,0.080247737467289,0.0865333676338196,5.28925609588623,14.3762331008911,3.0,0.0
+InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0,18.6765785217285,17.1422424316406,26.2999992370605,0.0,1846.8603515625,1.81872248649597,9.66043758392334,0.699665665626526,1997.06005859375,8.30781841278076,0.583863437175751,3.09238886833191,5.83561897277832,0.466666668653488,1.0,3.5653920173645,3.23703503608704,42.767822265625,9.24038028717041,0.0362757034599781,2.39987826347351,35.6933670043945,3.59247779846191,0.0457729212939739,1.27447426319122,5.43751811981201,61.0287780761719,0.0,0.0
+InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.5,10.3580589294434,8.87986373901367,50.189998626709,1.0,1003.21527099609,0.600024223327637,4.82013893127441,0.875243008136749,231.050003051758,3.79642915725708,0.351704865694046,1.02386450767517,2.50419282913208,0.428571432828903,1.0,1.75336956977844,1.37711954116821,32.3344345092773,4.47258996963501,-0.022724574431777,1.15106785297394,20.9000301361084,1.27157127857208,-0.166245371103287,0.612984657287598,2.24000000953674,36.2423324584961,1.0,0.0
+InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0,5.65685415267944,12.3475112915039,69.5899963378906,0.0,1016.98089599609,1.4627867937088,7.66249656677246,0.773333072662354,336.079986572266,6.97092723846436,0.504551112651825,2.77381730079651,5.08245897293091,0.5,0.0,2.40399289131165,2.73961186408997,53.2398338317871,5.55765581130981,0.310848027467728,1.7229015827179,36.0421905517578,1.80055010318756,-0.241101905703545,0.954301357269287,3.49519896507263,57.1789360046387,0.0,1.0
+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%2C1-3H3,0.5,5.65685415267944,13.2579307556152,74.3000030517578,0.0,1790.22680664062,2.69251680374146,7.40593099594116,0.815859735012054,682.090026855469,7.9176812171936,0.416964501142502,2.97250461578369,4.49834871292114,0.5,2.0,3.18651390075684,3.92145895957947,50.4519729614258,6.18549346923828,0.250029951334,2.41595697402954,37.1067924499512,3.33321189880371,0.0220525972545147,1.37274444103241,4.79500532150269,52.1278686523438,0.0,0.0
+InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,9.4902057647705,6.77350282669067,0.0,0.0,707.348266601562,0.16666667163372,4.07136726379395,0.726026296615601,397.0,2.73205089569092,0.0,0.38490018248558,1.88091146945953,0.428571432828903,0.0,1.26120591163635,0.5,12.0,4.296875,0.0,0.829344630241394,13.0,0.333333343267441,0.0,0.320750147104263,2.25,14.0,0.0,0.0
+InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.5,12.8784227371216,12.6832818984985,42.5200004577637,0.0,1811.25793457031,1.2711638212204,7.31895685195923,0.869909763336182,334.070007324219,6.39008474349976,0.269040733575821,2.61526226997375,4.74743032455444,0.5,2.0,3.12286019325256,3.14166283607483,57.5277061462402,5.78000020980835,-0.0105730900540948,2.29146075248718,36.2593193054199,2.16865420341492,-0.0523757971823215,1.36948323249817,3.19113564491272,71.5430374145508,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.5,3.20710682868958,59.939998626709,0.0,212.850067138672,0.0625,1.70710682868958,0.478016197681427,114.040000915527,1.03033006191254,0.143685355782509,0.0754441767930984,0.566941738128662,0.333333343267441,0.0,0.309359222650528,0.0662912577390671,7.43995237350464,1.63265311717987,0.0580769814550877,0.0441941730678082,7.19091415405273,0.288675129413605,-0.0119623141363263,0.0,0.979591846466064,2.52617335319519,0.0,0.0
+InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.200000002980232,15.8459873199463,14.5752172470093,46.6100006103516,0.0,1609.12536621094,0.768739402294159,7.95386600494385,0.83219850063324,1752.0400390625,5.86566495895386,0.47928249835968,1.55912888050079,4.0768575668335,0.5,2.0,2.85160541534424,2.27691268920898,26.6833953857422,9.62975788116455,0.0442177765071392,1.75979053974152,26.8269233703613,1.56160545349121,0.105088397860527,0.862528026103973,5.25,41.9304084777832,0.0,0.0
+InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,0.0,6.86852598190308,14.1458425521851,,0.0,1690.65942382812,1.81046080589294,8.16397380828857,0.821723759174347,1605.05004882812,7.26056241989136,0.344526380300522,1.69068372249603,3.91461849212646,0.5,1.0,3.3371479511261,3.02158188819885,28.9821853637695,7.05078125,0.348924964666367,2.27676701545715,27.0011444091797,2.66697072982788,-0.321390956640244,1.34954237937927,4.48753452301025,41.669361114502,0.0,0.0
+InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.16666667163372,2.0800838470459,12.2077178955078,74.879997253418,0.0,817.845947265625,0.583911240100861,6.15796089172363,0.522017180919647,990.080017089844,4.08172750473022,0.790020704269409,1.36288523674011,3.01976370811462,0.444444447755814,2.0,1.50707244873047,1.47910904884338,35.5955009460449,8.22684288024902,0.554194211959839,0.703836143016815,30.5196666717529,1.71404576301575,-0.275440156459808,0.260260671377182,5.26748991012573,44.899040222168,0.0,1.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,7.24264049530029,24.0599994659424,,420.019256591797,0.0,4.37132024765015,0.770122289657593,751.02001953125,2.56066012382507,0.0592663437128067,0.0,1.43566012382507,0.444444447755814,,0.70710676908493,0.0,10.7199764251709,9.0,-0.0337733179330826,0.364276707172394,9.6923589706421,0.0,0.00616881065070629,0.213388353586197,9.14285755157471,7.66474103927612,,
+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%2C2H3,0.25,8.26637077331543,10.9562530517578,,0.0,1218.90148925781,1.01448941230774,5.80018472671509,0.927641868591309,478.059997558594,4.82022571563721,0.511789619922638,1.50785207748413,3.0411159992218,0.5,2.0,2.11012005805969,2.03949403762817,36.1089019775391,5.17479181289673,0.205278247594833,1.15123641490936,24.7303981781006,2.06008291244507,-0.179456248879433,0.687051653862,2.65927982330322,42.2349891662598,0.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.200000002980232,6.87156677246094,7.9423942565918,52.5999984741211,0.0,651.363159179688,0.227670907974243,3.96034336090088,0.702086925506592,394.040008544922,2.52874708175659,0.562051951885223,0.529799103736877,1.73768270015717,0.428571432828903,2.0,1.05902874469757,0.661310255527496,17.0978755950928,5.77777767181396,0.231138527393341,0.636608183383942,15.9925518035889,0.743570029735565,-0.0625985562801361,0.255171269178391,2.99432897567749,23.3209190368652,0.0,0.0
+InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.57235711812973,12.2891416549683,14.8477916717529,,0.0,1557.65991210938,1.77415037155151,8.64708709716797,0.719795167446136,2049.05004882812,7.86386108398438,0.584840416908264,2.71335363388062,5.32120132446289,0.5,3.0,3.65830731391907,3.20906567573547,27.4578647613525,6.95749998092651,0.391086637973785,2.60080742835999,28.1590156555176,2.5618588924408,-0.524561107158661,1.26147377490997,3.48559665679932,42.4799346923828,0.0,0.0
+InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,1.0,4.20306777954102,52.5999984741211,0.0,306.804779052734,0.150000005960464,2.31420826911926,0.71867161989212,114.029998779297,1.55571103096008,0.155081227421761,0.212132036685944,0.956023514270782,0.333333343267441,,0.597213566303253,0.224999994039536,12.847728729248,1.63265311717987,0.0383092723786831,0.150000005960464,8.33452606201172,0.288675129413605,-0.00447946460917592,0.0,0.979591846466064,5.33957052230835,,
+InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,5.24148273468018,9.4300012588501,47.5800018310547,,1059.82678222656,0.691946685314178,4.71500062942505,0.573016762733459,14.0600004196167,3.74139356613159,0.327585756778717,1.95765221118927,3.1923041343689,0.333333343267441,,1.89992594718933,2.62753510475159,45.5709915161133,4.67999982833862,-0.0224696286022663,0.88941341638565,22.1393203735352,1.04196584224701,-0.168950691819191,0.434356480836868,2.02040815353394,64.5110931396484,,
+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%2C1-2H3,0.25,10.4794273376465,16.0133018493652,,0.0,1765.87768554688,2.71467137336731,11.7314939498901,0.71000611782074,1175.08996582031,11.2075834274292,0.660801112651825,4.62140369415283,9.11801624298096,0.5,2.0,8.16128063201904,8.11710739135742,52.0765380859375,8.39273357391357,0.348392695188522,5.38505029678345,46.0888442993164,1.8616201877594,-0.323000848293304,3.0725269317627,4.15879011154175,70.0726699829102,0.0,1.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0,9.11668109893799,20.2299995422363,,991.575927734375,0.764585077762604,4.55834054946899,0.395763128995895,37.060001373291,3.80834031105042,0.226349651813507,2.30384564399719,3.44343066215515,0.200000002980232,,1.72171533107758,2.87501883506775,51.3382377624512,3.3950617313385,-0.111216224730015,0.860857665538788,22.0907783508301,1.15470051765442,-0.0553342513740063,0.383553832769394,1.5625,77.8965454101562,,
+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%2C1H3,0.0,13.3140439987183,15.9834108352661,,2.0,1626.1875,0.446607679128647,10.0000715255737,0.887038826942444,1801.06005859375,7.13174057006836,0.371731102466583,0.696404218673706,4.68397998809814,0.5,1.0,3.18412828445435,0.91174066066742,41.1094207763672,12.3984375,0.0709676966071129,2.14270162582397,32.9799423217773,1.04676640033722,-0.0253239423036575,1.32538497447968,8.04432106018066,42.7784309387207,0.0,0.0
+InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,0.0,14.1664810180664,12.2967262268066,29.5400009155273,0.0,1244.41906738281,0.496786832809448,7.10161924362183,0.703668177127838,1384.03002929688,4.74789190292358,0.351166874170303,1.15595817565918,3.47625875473022,0.5,1.0,2.33170771598816,1.55945336818695,21.9089260101318,7.85204076766968,-0.0768917500972748,1.35410368442535,22.4948310852051,1.06423509120941,0.173260554671288,0.606803238391876,4.02337455749512,34.4866714477539,0.0,0.0
+InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.0,23.84543800354,16.1613292694092,,0.0,1862.4814453125,0.710176825523376,9.06597995758057,0.888930380344391,1899.06005859375,6.50876235961914,0.711455285549164,1.4532151222229,4.69231748580933,0.5,1.0,3.0910267829895,1.782719373703,38.1706161499023,10.6837606430054,-0.0707837417721748,2.1231734752655,33.7749366760254,1.49379348754883,0.278423577547073,1.13411295413971,5.75778532028198,49.722240447998,0.0,0.0
+InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,0.0,11.2832078933716,12.8283252716064,29.5400009155273,0.0,1295.8232421875,0.613974988460541,7.05207300186157,0.262771457433701,1339.0400390625,4.90519046783447,0.434747338294983,1.34450352191925,3.4034059047699,0.5,1.0,2.44951915740967,2.09784436225891,28.6216793060303,8.32320022583008,-0.0808344781398773,1.62706816196442,22.446569442749,1.09599566459656,0.173467963933945,0.77486264705658,4.23140478134155,37.5887413024902,0.0,0.0
+InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,0.0,11.5772085189819,54.5699996948242,0.0,793.076232910156,3.33353495597839,5.68663454055786,0.776450276374817,205.089996337891,6.61643362045288,0.739598512649536,5.41833448410034,4.15257549285889,0.5,1.0,1.05312252044678,3.47051763534546,123.689979553223,4.48148155212402,0.540416538715363,0.728197395801544,37.9461097717285,2.49692630767822,-0.281187504529953,0.27329483628273,4.15224933624268,131.981796264648,0.0,1.0
+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%2C1-2H3,0.0,19.6294040679932,17.2459125518799,59.3199996948242,0.0,1826.70385742188,1.84618031978607,9.64611625671387,0.81541633605957,1589.06994628906,8.33999919891357,0.631684482097626,2.49684023857117,5.13575649261475,0.466666668653488,1.0,3.31092739105225,2.70376133918762,48.6109466552734,10.0799999237061,-0.061634935438633,2.31452298164368,37.3119049072266,2.70853662490845,0.16561795771122,1.10724103450775,5.82579278945923,52.5467910766602,0.0,0.0
+InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.696238338947296,9.84980869293213,12.8896455764771,,0.0,1388.92944335938,0.995753526687622,6.92212057113647,0.663981854915619,805.080017089844,5.62123441696167,0.574943542480469,1.27205157279968,3.12200856208801,0.5,2.0,2.39520812034607,1.86974239349365,39.8288803100586,7.05078125,0.399855703115463,1.28845059871674,28.2292327880859,2.06331372261047,-0.441376090049744,0.822535634040833,4.05000019073486,44.5125389099121,1.0,0.0
+InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.0,3.08086538314819,13.7544717788696,95.370002746582,2.0,1001.29431152344,1.44108521938324,8.89717674255371,0.852988958358765,1258.06994628906,7.16955280303955,0.543546617031097,1.90711963176727,4.55974721908569,0.444444447755814,0.0,3.38412761688232,2.66581845283508,33.8215484619141,7.69526624679565,0.413914769887924,1.54264938831329,33.8517189025879,1.91957592964172,-0.362432897090912,0.986797273159027,5.47919130325317,41.4071273803711,0.0,1.0
+InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,3.44160127639771,11.0003433227539,76.4300003051758,0.0,1015.64862060547,3.39741611480713,9.00868606567383,0.595026552677155,659.039978027344,10.2958879470825,0.152647241950035,5.49251508712769,8.20757389068604,0.5,0.0,5.65989065170288,7.34266519546509,32.6803894042969,5.77777767181396,0.0125428251922131,3.38220000267029,31.7858638763428,1.13090085983276,-0.0109102427959442,1.82041966915131,3.96000003814697,34.0891990661621,0.0,1.0
+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%29,0.0,8.00344467163086,9.82838535308838,,0.0,1093.02758789062,0.379690766334534,6.05270099639893,,660.039978027344,4.45836496353149,0.322891980409622,0.94354808330536,3.29184412956238,0.444444447755814,0.0,2.21097350120544,1.20997631549835,24.036678314209,6.07438039779663,-0.0672471523284912,1.46519470214844,21.6682167053223,0.811611413955688,0.0325915552675724,0.568450570106506,3.49519896507263,31.3908805847168,1.0,0.0
+InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.94494080543518,20.277099609375,14.9495706558228,,0.0,1812.80004882812,0.95981878042221,9.3375186920166,0.95171082019806,2159.07006835938,7.38068819046021,0.659746408462524,2.15444278717041,5.49305438995361,0.461538463830948,2.0,3.94646501541138,2.86790466308594,30.9054145812988,7.78799343109131,-0.129058614373207,2.84948754310608,32.0737266540527,1.97935700416565,-0.146106049418449,1.86750531196594,3.80580282211304,53.0220603942871,1.0,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,8.50282955169678,8.96549510955811,,0.0,1050.43823242188,0.381720691919327,6.16923141479492,0.756850779056549,1114.02001953125,4.78169775009155,0.162430375814438,1.10406935214996,3.91961240768433,0.428571432828903,0.0,3.16491675376892,1.87841093540192,14.7199764251709,3.86776852607727,-0.0609587766230106,2.56391787528992,16.9971122741699,0.605498850345612,0.0812335163354874,1.51187324523926,1.64828300476074,23.0247287750244,0.0,0.0
+InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.333333343267441,15.5898456573486,15.3877849578857,46.5299987792969,0.0,1688.42395019531,1.32889437675476,8.3789529800415,0.75149005651474,1059.05004882812,7.00961065292358,0.402813315391541,1.93664383888245,4.21947526931763,0.5,1.0,2.61257028579712,2.17081260681152,110.83959197998,7.71349859237671,-0.100788466632366,1.94318199157715,35.6337203979492,2.07462286949158,0.129028648138046,1.28193199634552,4.30839014053345,63.1484680175781,1.0,0.0
+InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.16666667163372,2.0,8.69799613952637,80.870002746582,0.0,395.755310058594,0.348629206418991,4.01046085357666,0.96125990152359,494.070007324219,2.63429951667786,0.831988573074341,0.552688717842102,1.57733941078186,0.5,2.0,0.75281822681427,0.579788684844971,24.2972278594971,6.47750854492188,0.666885256767273,0.340150713920593,24.7335586547852,1.50412690639496,-0.412969946861267,0.0879847630858421,5.48096895217896,24.47487449646,0.0,1.0
+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%29,0.0,3.66455483436584,12.8791284561157,88.1999969482422,0.0,917.392272949219,0.155502110719681,7.83915185928345,0.599084138870239,2120.05004882812,5.21602916717529,0.376236647367477,0.109956599771976,3.191890001297,0.470588237047195,1.0,2.08023023605347,0.0777510553598404,22.6289024353027,15.3900003433228,0.106714904308319,1.3459450006485,20.6610164642334,0.81649661064148,-0.029239559546113,0.863338470458984,19.0588226318359,18.1627388000488,0.0,0.0
+InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.16666667163372,9.47784423828125,14.025710105896,43.3699989318848,0.0,1404.57263183594,1.81525766849518,7.71570062637329,0.716851353645325,1747.03002929688,7.16413450241089,0.415267020463943,2.77576041221619,4.71444368362427,0.5,2.0,3.07025861740112,3.13606452941895,24.3234062194824,6.85714292526245,0.0566780343651772,1.94815766811371,24.3283672332764,2.4996120929718,-0.150567620992661,0.93906831741333,3.75308632850647,34.6530113220215,0.0,0.0
+InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0,14.4580173492432,14.9542226791382,57.6500015258789,1.0,1268.95690917969,0.572224676609039,8.43760871887207,0.598140895366669,1602.07995605469,5.73746776580811,0.888810396194458,0.878164649009705,3.49682211875916,0.5,1.0,2.00204133987427,0.883155941963196,34.963996887207,11.2534627914429,0.0494445040822029,1.24787724018097,32.4023704528809,2.59413981437683,0.0263792183250189,0.628140270709991,8.09951305389404,45.8591232299805,0.0,0.0
+InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,1.42381393909454,9.51453399658203,15.4249572753906,,2.0,1806.12231445312,0.854319393634796,8.62839984893799,0.872869610786438,1147.11999511719,6.10556173324585,0.927502512931824,1.43145215511322,3.94491815567017,0.5,3.0,2.69532346725464,1.94524192810059,46.9272727966309,10.6837606430054,0.595542311668396,1.61581027507782,42.0036354064941,2.52571153640747,-0.673881828784943,0.833499372005463,6.77953815460205,60.8938331604004,1.0,0.0
+InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,1.42381393909454,6.484206199646,14.7140941619873,,0.0,1742.07409667969,0.838079810142517,8.19360637664795,0.856397151947021,1466.11999511719,5.99102210998535,0.958904266357422,1.44807934761047,3.98130059242249,0.461538463830948,3.0,2.70116305351257,1.95552241802216,38.5745086669922,9.97229957580566,0.756403386592865,1.64937102794647,39.3842658996582,2.52571153640747,-0.682878851890564,0.816033720970154,6.26086950302124,56.3227310180664,1.0,0.0
+InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,11.696270942688,8.03301525115967,38.0499992370605,0.0,878.76318359375,0.227670907974243,4.83316898345947,0.763101994991302,659.02001953125,3.24216079711914,0.0859493538737297,0.559204041957855,2.24942445755005,0.5,0.0,1.58639764785767,0.819384932518005,14.7199764251709,5.18559551239014,-0.0379227101802826,1.0926661491394,15.498556137085,0.469416111707687,0.033585824072361,0.547699630260468,2.53439998626709,19.8585433959961,0.0,0.0
+InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.0,20.3938236236572,13.2544221878052,,0.0,1554.7275390625,0.905696094036102,7.80398797988892,0.885205388069153,1384.05004882812,6.26265668869019,0.470447689294815,1.70571434497833,4.49364709854126,0.454545468091965,1.0,3.27712106704712,2.31763672828674,29.640588760376,7.70914125442505,0.0169706456363201,2.46219682693481,28.5760021209717,2.59698700904846,-0.0679262056946754,1.35810506343842,4.41145849227905,44.3176345825195,0.0,0.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,0.5,14.3522424697876,13.0192022323608,52.5999984741211,0.0,1229.35681152344,0.66884708404541,7.05687046051025,0.89656913280487,744.090026855469,4.97187566757202,0.622854709625244,1.14801645278931,3.21019530296326,0.5,2.0,2.08590865135193,1.30554282665253,39.6767501831055,8.58950614929199,-0.046412356197834,1.3685896396637,31.2985782623291,2.75293874740601,0.0102788805961609,0.679407715797424,5.49702548980713,51.5329284667969,0.0,0.0
+InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,0.5,4.59175682067871,8.89706134796143,,1.0,792.083740234375,0.564293265342712,4.49948740005493,0.911683678627014,142.070007324219,3.4028058052063,0.544802665710449,1.00232315063477,2.13063788414001,0.5,1.0,1.20427596569061,0.980071365833282,39.8216552734375,5.18559551239014,-0.126059740781784,0.772702872753143,21.5159511566162,1.28202176094055,0.185315892100334,0.340672612190247,3.59183669090271,43.8817253112793,1.0,0.0
+InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,2.35033822059631,2.00685381889343,5.96715831756592,,0.0,472.321624755859,0.335568726062775,3.1958475112915,0.551144897937775,268.059997558594,2.30967831611633,0.63394683599472,0.61109459400177,1.4760023355484,0.5,1.0,0.822777032852173,0.649395048618317,16.6468143463135,3.80622839927673,-0.218943372368813,0.387654721736908,14.3246440887451,0.992387473583221,0.0723711773753166,0.139851212501526,1.85950410366058,24.3035507202148,4.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.5,5.55315780639648,5.24221324920654,63.3199996948242,0.0,449.891967773438,0.20114566385746,2.79375624656677,0.60915195941925,199.029998779297,1.89240300655365,0.215010762214661,0.373803436756134,1.19119846820831,0.400000005960464,1.0,0.691772222518921,0.38775846362114,11.9089260101318,3.40828394889832,0.0243179220706224,0.355156183242798,10.8303689956665,0.705118358135223,-0.0614637583494186,0.104194834828377,1.99111115932465,13.8269233703613,1.0,0.0
+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%2C1H3,1.44224953651428,12.1425800323486,12.8761119842529,71.5199966430664,0.0,1241.14343261719,0.792937934398651,7.43707180023193,0.277837455272675,1129.09997558594,5.76447439193726,0.4652219414711,1.214390873909,3.48698663711548,0.444444447755814,4.0,2.42873668670654,1.68843078613281,32.6839714050293,8.13148307800293,0.0224138014018536,1.75879836082458,29.7901458740234,2.93109703063965,0.0936954021453857,1.10155487060547,5.25,46.3630905151367,0.0,0.0
+InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,0.5,2.14426136016846,8.64113235473633,,1.0,774.279724121094,0.508093118667603,4.332848072052,0.93770045042038,190.080001831055,3.18774819374084,0.698728919029236,1.02563977241516,2.09870171546936,0.5,1.0,1.11214649677277,1.10239863395691,34.9709358215332,5.36507940292358,-0.192991510033607,0.595783889293671,21.312183380127,1.38796746730804,0.118365116417408,0.308638602495193,3.22560000419617,46.314998626709,1.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,5.65685415267944,5.0206446647644,26.0200004577637,,411.37646484375,0.285207271575928,2.67698907852173,0.606076776981354,140.020004272461,1.98798704147339,0.0410009883344173,0.329329013824463,1.12198138237,0.400000005960464,,0.588768482208252,0.259733587503433,16.0727424621582,2.51999998092651,-0.00201437715440989,0.440440118312836,10.1179227828979,0.577350258827209,-0.0010634494246915,0.095069095492363,1.79999995231628,11.2358455657959,,
+InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,11.1418514251709,0.0,0.0,1556.37353515625,3.21428561210632,5.32092571258545,0.634830057621002,5.03999996185303,8.96403408050537,0.0143147800117731,16.2994041442871,6.42857122421265,0.333333343267441,0.0,0.0,0.0,448.554656982422,2.22222232818604,-0.00715739000588655,0.0,43.2636795043945,0.666666686534882,0.00477159349247813,0.0,3.0,446.554656982422,0.0,0.0
+InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,5.84420585632324,8.89595317840576,,0.0,765.213562011719,0.613547742366791,5.08189058303833,0.955926835536957,690.030029296875,3.72301459312439,0.46637150645256,1.10687875747681,2.53556561470032,0.444444447755814,1.0,1.56783843040466,1.29663181304932,17.3234062194824,4.47258996963501,-0.0797488838434219,0.912188827991486,17.6604595184326,1.19065701961517,0.128975421190262,0.44832056760788,2.24000000953674,23.2093982696533,0.0,0.0
+InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,5.04098844528198,12.9168510437012,17.6565856933594,181.619995117188,0.0,2743.00634765625,1.87493407726288,9.9702548980713,0.363525748252869,2372.10009765625,8.96185398101807,0.846275269985199,4.17410087585449,7.00558853149414,0.454545468091965,3.0,5.48943710327148,6.37066555023193,38.9157295227051,8.29369831085205,-0.084120087325573,4.17581415176392,38.321475982666,3.92550897598267,-0.253435164690018,2.8578634262085,3.37035131454468,88.2319030761719,5.0,0.0
+InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.5,0.0,4.47081708908081,70.0,0.0,74.9427642822266,0.111803397536278,2.8913471698761,,114.040000915527,1.5194103717804,0.383322209119797,0.079056940972805,0.803438544273376,0.5,1.0,0.370425850152969,0.079056940972805,13.9738206863403,3.20000004768372,0.191814437508583,0.0,12.6378469467163,0.40824830532074,-0.0394734553992748,0.0,5.33333349227905,5.24302339553833,1.0,0.0
+InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,2.12570738792419,9.11574077606201,45.6100006103516,0.0,721.189575195312,0.223606795072556,5.65990447998047,0.758381485939026,768.030029296875,3.90123462677002,0.208221346139908,0.577858865261078,2.30688452720642,0.428571432828903,1.0,1.6610734462738,0.871702790260315,19.2622108459473,7.63888883590698,0.14406281709671,1.05626559257507,15.1702184677124,0.402368932962418,-0.0693128257989883,0.499101728200912,5.32544374465942,17.8344020843506,0.0,0.0
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,1.44224953651428,5.60793161392212,12.9179286956787,71.5199966430664,0.0,1227.88500976562,1.06794381141663,6.69856309890747,0.830310344696045,1015.09997558594,5.46984958648682,0.463155657052994,1.78220582008362,3.16128253936768,0.5,4.0,2.42342233657837,2.66484522819519,31.6839733123779,7.92000007629395,0.00787213258445263,1.3601850271225,27.7901458740234,3.33808398246765,0.0899641513824463,0.729861319065094,4.9886622428894,46.8645324707031,0.0,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,15.6241292953491,13.3656196594238,0.0,0.0,1673.93530273438,2.48497605323792,7.34349346160889,0.675001978874207,499.049987792969,7.31953859329224,0.181655734777451,2.37673115730286,3.8926100730896,0.5,0.0,2.88878059387207,3.64608716964722,57.5637664794922,6.18549346923828,-0.0154476864263415,1.95020616054535,29.7586860656738,2.37293410301208,0.012772997841239,1.02205514907837,3.98615908622742,47.5173721313477,0.0,0.0
+InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.94494080543518,6.01872634887695,9.42581939697266,,0.0,1261.48596191406,0.855325043201447,5.69731140136719,0.769758224487305,601.059997558594,4.71716976165771,0.341001242399216,1.65964698791504,3.21429538726807,0.428571432828903,3.0,2.48804807662964,2.54656839370728,25.1711368560791,4.34911251068115,0.276938706636429,1.39613258838654,27.1703758239746,1.97523474693298,-0.261385858058929,0.823575437068939,2.20415234565735,41.2214813232422,0.0,0.0
+InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,0.0,16.5227203369141,15.8600549697876,35.5299987792969,0.0,1597.27319335938,1.68096351623535,9.0121431350708,0.886254906654358,2266.03002929688,7.73906850814819,0.394652277231216,2.22246408462524,4.76929140090942,0.466666668653488,1.0,3.09532594680786,2.40153884887695,28.3234062194824,9.0,0.0654188469052315,2.11736416816711,29.6604595184326,2.38108277320862,-0.0492792539298534,0.959482610225677,5.51770114898682,37.6530113220215,0.0,0.0
+InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,0.0,5.61932992935181,7.6894268989563,,0.0,733.778747558594,0.249712124466896,4.22248554229736,0.84111076593399,494.049987792969,2.85259318351746,0.402431428432465,0.483388423919678,1.9336199760437,0.5,0.0,1.29321253299713,0.637202382087708,16.6289024353027,4.67999982833862,0.360863924026489,0.795491576194763,16.99338722229,0.826132595539093,-0.295625060796738,0.39181986451149,2.53439998626709,19.491943359375,1.0,0.0
+InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,0.0,0.0,6.74681758880615,0.0,0.0,522.301208496094,2.21354651451111,3.29882264137268,0.59708297252655,7.05000019073486,4.30751323699951,0.249357908964157,3.78763914108276,2.22692251205444,0.333333343267441,0.0,0.0,0.954395353794098,45.5637664794922,1.85185182094574,-0.121731474995613,0.0,15.7586870193481,1.65470051765442,0.0872979238629341,0.0,2.66666674613953,52.2765197753906,0.0,0.0
+InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.16666667163372,8.10121250152588,7.48732471466064,46.5299987792969,0.0,577.852966308594,0.199535593390465,4.19900417327881,0.7638800740242,469.029998779297,2.68279314041138,0.326969474554062,0.327908039093018,1.54028749465942,0.444444447755814,1.0,0.875606000423431,0.329024136066437,15.3234071731567,5.671875,0.0776524692773819,0.562857329845428,14.3283681869507,0.6910440325737,-0.00718582887202501,0.239338234066963,3.70370364189148,17.6567363739014,1.0,0.0
+InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,4.27964496612549,0.0,0.0,198.49528503418,1.4578629732132,1.88982236385345,0.616914629936218,4.03999996185303,2.57142853736877,0.222923904657364,0.0,0.0,0.5,0.0,0.0,0.0,29.6403045654297,1.0,0.0624099485576153,0.0,10.4369974136353,2.0,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.0,5.77497339248657,8.7849349975586,35.8300018310547,0.0,706.29638671875,0.560337424278259,4.42716836929321,0.811499059200287,489.059997558594,3.35431790351868,0.475821405649185,0.73736035823822,1.80258059501648,0.5,0.0,0.967251718044281,0.559092283248901,22.0005779266357,5.55765581130981,0.25887194275856,0.630167424678802,18.9083728790283,2.283522605896,-0.10073284059763,0.270296722650528,4.42361116409302,26.3179130554199,1.0,0.0
+InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,0.0,10.4726762771606,86.7099990844727,0.0,790.868957519531,1.09599328041077,7.33403301239014,0.52244621515274,805.049987792969,6.33054780960083,0.286580353975296,1.8405876159668,5.16705656051636,0.5,1.0,3.89250564575195,2.75828766822815,32.4548568725586,7.40816307067871,0.2088283598423,2.96262621879578,32.3120613098145,0.926776707172394,-0.118126168847084,1.43813097476959,6.12244892120361,30.4156894683838,0.0,1.0
+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,0.0,12.2839937210083,9.32060432434082,,0.0,981.357421875,0.55030745267868,5.5963716506958,0.894833862781525,594.059997558594,4.34232664108276,0.61980938911438,1.15677285194397,3.23851728439331,0.5,0.0,2.42321848869324,1.69709599018097,23.2730026245117,4.83555555343628,0.274719446897507,1.42742276191711,22.9904937744141,1.94868838787079,-0.10408503562212,0.812174081802368,2.40000009536743,31.6523418426514,0.0,0.0
+InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.25,0.0,7.10682487487793,94.0,0.0,367.042053222656,0.587174296379089,4.25034856796265,0.634630382061005,271.059997558594,3.18897604942322,0.417277187108994,1.01645171642303,2.13226652145386,0.400000005960464,1.0,1.02398812770844,1.08075726032257,24.4615612030029,4.0,0.349547892808914,0.354670852422714,24.2630100250244,1.33502495288849,-0.282145082950592,0.0,3.70247936248779,20.346492767334,1.0,1.0
+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%29,1.62865054607391,14.4383792877197,12.2593088150024,80.6699981689453,0.0,1216.50219726562,0.727733850479126,6.53469562530518,0.868036210536957,472.100006103516,4.89344024658203,0.671149611473083,1.24337410926819,3.17750811576843,0.5,3.0,2.01516962051392,1.37565720081329,40.4512176513672,8.13148307800293,0.0776693597435951,1.30798602104187,31.2985782623291,3.05568814277649,0.0330509319901466,0.613401293754578,5.25,52.8098297119141,1.0,0.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,11.1401453018188,8.3441276550293,41.8199996948242,0.0,846.215026855469,0.255252510309219,4.62404251098633,0.73384690284729,519.030029296875,3.08552765846252,0.27905410528183,0.570337891578674,2.14216327667236,0.5,0.0,1.42868208885193,0.765579283237457,16.9089260101318,5.36507940292358,0.199997544288635,0.969816863536835,17.3286457061768,0.75809121131897,-0.0879223123192787,0.464180260896683,2.76543211936951,23.1587371826172,1.0,
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,3.04182171821594,4.5206446647644,0.0,,338.915740966797,0.188982233405113,2.4776303768158,0.44438824057579,102.01000213623,1.73200392723083,0.0253398139029741,0.218217894434929,0.985086858272552,0.25,,0.560145676136017,0.188982233405113,14.7127532958984,2.34375,-0.0041178073734045,0.31843826174736,8.95173740386963,0.288675129413605,-0.000310150673612952,0.0727392956614494,1.5,8.90347480773926,,
+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%29,0.409913837909698,25.3226547241211,17.6223011016846,57.5299987792969,0.0,2401.64306640625,2.44885730743408,11.6528759002686,0.840462446212769,4198.02978515625,11.2231683731079,0.267301738262177,6.48212814331055,10.211859703064,0.5,1.0,8.7630443572998,11.4271841049194,29.3234062194824,7.35626983642578,-0.0112868472933769,7.03657674789429,30.9962768554688,2.95213150978088,-0.00525162275880575,5.27171230316162,3.33615493774414,54.328369140625,2.0,0.0
+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%2C1-2H3,0.0,16.3070964813232,15.9787864685059,,0.0,1679.76818847656,0.675431251525879,8.90849208831787,0.87500262260437,1899.07995605469,6.35760688781738,0.705131709575653,1.32937717437744,4.47845315933228,0.466666668653488,1.0,2.99605178833008,1.67420542240143,38.8905944824219,10.6837606430054,0.0666452944278717,1.93850481510162,34.6886711120605,1.50066709518433,0.138980746269226,1.08461558818817,5.75778532028198,50.1582832336426,0.0,0.0
+InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.333333343267441,0.0,8.82214546203613,65.5699996948242,0.0,528.940979003906,2.16845107078552,4.27369785308838,0.612772583961487,229.080001831055,4.76484298706055,0.704494714736938,2.17930173873901,2.31156826019287,0.400000005960464,1.0,1.21872746944427,2.579829454422,43.8865509033203,3.80622839927673,0.00805314723402262,0.538121998310089,26.7360820770264,2.31294894218445,-0.225631818175316,0.0,2.77777767181396,51.2801818847656,1.0,1.0
+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%29,0.16666667163372,9.36579990386963,12.1523876190186,,0.0,1243.20520019531,0.34454944729805,6.85977077484131,0.573845982551575,1344.06994628906,4.55622959136963,0.563475012779236,0.781716525554657,3.08841872215271,0.454545468091965,0.0,2.01892852783203,1.13643515110016,24.7633590698242,8.58501815795898,0.566846787929535,1.29169356822968,24.8240356445312,1.10490465164185,-0.520853102207184,0.744679570198059,4.48753452301025,34.4853324890137,2.0,0.0
+InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,1.44224953651428,8.86262512207031,12.7255487442017,94.879997253418,0.0,1184.12048339844,0.588813781738281,7.01411056518555,0.818809390068054,790.109985351562,4.92907810211182,0.544643223285675,1.13761103153229,3.12361669540405,0.444444447755814,4.0,2.28157877922058,1.60648703575134,39.3967247009277,8.90909099578857,-0.0354810021817684,1.5752956867218,29.7418823242188,2.72697305679321,0.165213361382484,0.927684962749481,5.5,47.4729919433594,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,5.65685415267944,6.73205089569092,26.0200004577637,0.0,575.280090332031,0.516346037387848,3.44337558746338,0.509390473365784,439.010009765625,2.79305505752563,0.0189050417393446,1.01162731647491,1.88237142562866,0.400000005960464,0.0,0.982852399349213,0.882540822029114,10.3599882125854,2.93877553939819,-0.00169519090559334,0.630813658237457,10.1661853790283,0.942809045314789,0.000671955232974142,0.205973982810974,1.75,13.498556137085,0.0,0.0
+InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,3.52371573448181,0.0,0.0,117.402870178223,0.647939085960388,1.51185786724091,0.603206872940063,4.03999996185303,1.57142853736877,0.274052321910858,0.0,0.0,0.5,0.0,0.0,0.0,23.4295959472656,1.0,0.0760045647621155,0.0,9.06704521179199,2.0,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.0,18.0313930511475,12.960280418396,,2.0,1720.2841796875,0.821686208248138,7.36636352539062,0.631440043449402,834.049987792969,5.66793870925903,0.293274015188217,1.76092565059662,4.08555698394775,0.444444447755814,0.0,2.80778479576111,2.47250819206238,38.9199523925781,7.2664361000061,0.104362353682518,1.93493592739105,28.9003086090088,1.52712869644165,-0.178412735462189,1.02913534641266,3.44047069549561,50.4159812927246,1.0,0.0
+InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,7.22055578231812,10.1212186813354,,0.0,996.79443359375,1.33302557468414,5.56661176681519,0.794573187828064,721.039978027344,4.99769687652588,0.305003017187119,1.69994032382965,3.02722191810608,0.5,1.0,1.79151511192322,1.79290997982025,25.6216793060303,4.7039999961853,-0.0664209350943565,1.13378620147705,20.5017585754395,1.78617906570435,-0.0134287076070905,0.570277631282806,2.6514048576355,32.6190643310547,0.0,0.0
+InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,0.94494080543518,23.052490234375,14.6900577545166,,0.0,1899.03576660156,1.22196161746979,9.27833366394043,0.73927915096283,2054.07006835938,8.09466457366943,0.658609807491302,2.77030611038208,6.15674209594727,0.5,2.0,4.78015518188477,3.90453624725342,30.9054145812988,6.51878690719604,-0.124323338270187,3.37702131271362,33.0737266540527,2.31368446350098,-0.154291987419128,2.20120310783386,2.9512140750885,52.0220603942871,1.0,0.0
+InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,0.0,14.3306255340576,11.3226308822632,,0.0,1412.80847167969,0.534113764762878,6.55828380584717,0.936860620975494,1179.02001953125,4.87072896957397,0.121351160109043,1.39080572128296,3.7508020401001,0.5,0.0,2.5759642124176,1.92098355293274,19.7199764251709,6.18549346923828,-0.0586581453680992,1.72290027141571,22.0247287750244,0.990399062633514,0.0335275791585445,0.924260079860687,2.88000011444092,29.9971122741699,0.0,0.0
+InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,1.43247032165527,7.43653535842896,8.22705173492432,86.9899978637695,0.0,671.811584472656,0.310001134872437,4.47955131530762,0.784775853157043,519.049987792969,2.99902367591858,0.463748753070831,0.530334234237671,1.74266445636749,0.444444447755814,1.0,1.00013327598572,0.55855268239975,18.8723449707031,5.91499996185303,0.0160555709153414,0.605089843273163,16.9925518035889,1.06622350215912,0.0289557874202728,0.284876465797424,3.5,26.5340423583984,3.0,0.0
+InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.5,5.65685415267944,10.3642416000366,103.730003356934,0.0,693.707824707031,1.09271574020386,6.71707820892334,0.908691227436066,436.079986572266,5.80359888076782,0.471293717622757,1.95733618736267,4.15885210037231,0.444444447755814,2.0,1.84313929080963,1.89544641971588,32.0105018615723,6.07438039779663,0.346277505159378,1.06243455410004,31.4600963592529,1.63090085983276,-0.249108284711838,0.536446928977966,4.07679986953735,34.4845085144043,0.0,1.0
+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%2C1-2H3,0.0,12.6744508743286,13.8894453048706,,1.0,1248.28393554688,0.728827059268951,7.33368825912476,0.914152920246124,921.090026855469,5.27263355255127,0.934381783008575,1.1477210521698,3.28975582122803,0.466666668653488,1.0,1.97649586200714,1.19445610046387,40.6767501831055,9.27392292022705,0.020424934104085,1.22076666355133,32.3541069030762,2.7923846244812,0.105499461293221,0.569334506988525,6.28231477737427,52.85302734375,0.0,0.0
+InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,0.142857149243355,0.0,12.1685667037964,52.5999984741211,0.0,1331.99060058594,0.775280058383942,5.90078020095825,0.680168151855469,270.079986572266,4.50094985961914,0.691639840602875,2.17047929763794,3.74773645401001,0.444444447755814,2.0,2.35550689697266,3.04640102386475,51.9488906860352,6.43787002563477,0.249956741929054,1.4594361782074,27.7995014190674,1.46342706680298,-0.36782830953598,0.593032777309418,2.96296286582947,75.1672744750977,0.0,0.0
+InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.16666667163372,8.42163562774658,6.06563568115234,66.4800033569336,0.0,525.560852050781,0.262047737836838,3.40834450721741,0.906698763370514,374.029998779297,2.3430323600769,0.177816107869148,0.466365814208984,1.50112199783325,0.428571432828903,0.0,0.832553684711456,0.444766581058502,12.9089260101318,4.13265323638916,-0.0663744285702705,0.497930467128754,11.8303689956665,0.6910440325737,0.0383387245237827,0.210006877779961,2.5,15.0480194091797,2.0,0.0
+InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,15.0520544052124,9.50421237945557,,0.0,991.711364746094,0.332278817892075,5.82170724868774,0.894619762897491,817.02001953125,4.12853097915649,0.332214176654816,0.569417059421539,2.63228487968445,0.444444447755814,0.0,1.72765398025513,0.771231472492218,18.5489387512207,5.76000022888184,-0.0858616009354591,1.16826987266541,20.3283672332764,0.673540234565735,0.0801350101828575,0.582435548305511,3.26326751708984,24.1028366088867,0.0,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.5,5.85380077362061,6.07311105728149,60.1599998474121,0.0,491.833587646484,0.33947429060936,3.11546421051025,0.546951234340668,251.039993286133,2.29800081253052,0.0742227435112,0.607304692268372,1.47363948822021,0.5,2.0,0.74143785238266,0.487679213285446,13.2689142227173,3.59999990463257,-0.00794222764670849,0.479971617460251,12.439302444458,0.971404492855072,-0.027372021228075,0.19537553191185,2.21453285217285,16.159294128418,0.0,0.0
+InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,0.0,7.79088926315308,14.8586015701294,,0.0,1462.62158203125,2.61967253684998,10.9201641082764,0.970025300979614,949.090026855469,10.6649732589722,0.636767864227295,4.10390710830688,8.13221454620361,0.454545468091965,1.0,6.14553833007812,5.87103366851807,50.0765380859375,7.51300716400146,0.441799938678741,3.69557547569275,44.4209365844727,1.88998627662659,-0.365675359964371,2.51648759841919,4.26035499572754,55.4103469848633,0.0,1.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.16666667163372,7.06555128097534,6.07311105728149,46.5299987792969,0.0,464.519683837891,0.199535593390465,3.1114706993103,0.911080718040466,251.029998779297,2.03845572471619,0.335326611995697,0.340111911296844,1.28840231895447,0.428571432828903,1.0,0.715364038944244,0.332247048616409,13.3234071731567,4.13265323638916,0.0962759256362915,0.431162893772125,12.3283681869507,0.6910440325737,-0.022533169016242,0.156356409192085,2.5,15.3246440887451,1.0,0.0
+InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,0.0,7.22433853149414,15.370587348938,98.6900024414062,0.0,1243.42431640625,1.75362348556519,9.9287166595459,0.865644454956055,1654.06994628906,8.37661075592041,0.571277439594269,2.24464058876038,5.10747289657593,0.5,1.0,4.45813608169556,4.13768196105957,37.2360305786133,9.33333301544189,0.287029683589935,1.91632831096649,36.5895004272461,2.28172492980957,-0.253193527460098,1.23023462295532,6.97887992858887,47.2210273742676,0.0,1.0
+InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,0.0,11.1053504943848,,2.0,904.244812011719,0.811649680137634,5.2428674697876,0.855408430099487,953.059997558594,4.19599342346191,0.538541257381439,1.23545789718628,2.28188681602478,0.5,1.0,1.06164133548737,0.925720572471619,19.9888896942139,6.25,0.569532632827759,0.74420577287674,19.6581287384033,1.66385459899902,-0.482667744159698,0.418345719575882,4.0,29.6509590148926,0.0,0.0
+InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,1.18558597564697,9.97117710113525,19.1037082672119,,0.0,1491.71130371094,0.434377789497375,12.3730545043945,0.935185492038727,4906.06005859375,8.80599689483643,0.743053436279297,0.792209148406982,5.9690318107605,0.5,1.0,3.95050001144409,0.89466255903244,34.6468124389648,18.5599994659424,-0.271552234888077,2.46282744407654,32.6567344665527,1.08861255645752,0.193350970745087,1.52827513217926,13.9171600341797,40.8611717224121,3.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.5,1.41421353816986,5.73548746109009,63.6399993896484,0.0,393.573913574219,0.306806236505508,2.7536633014679,0.835169970989227,234.050003051758,1.97973811626434,0.240893259644508,0.681834280490875,1.38297247886658,0.400000005960464,2.0,0.65975022315979,0.65086829662323,12.6289024353027,2.93877553939819,-0.0305178519338369,0.252809941768646,12.1040439605713,0.897568464279175,0.0779091194272041,0.0864295363426208,1.55017304420471,14.62965965271,0.0,0.0
+InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.25,1.76976454257965,10.2831439971924,52.5699996948242,0.0,965.32421875,0.86154294013977,5.80563545227051,0.841147541999817,779.049987792969,4.720055103302,0.38096958398819,2.21879625320435,3.85517859458923,0.428571432828903,1.0,1.92071497440338,2.41852307319641,59.5270042419434,4.67999982833862,0.146929457783699,1.31177186965942,21.1477851867676,1.20311808586121,-0.106204174458981,0.671682357788086,2.34319519996643,52.6884498596191,1.0,0.0
+InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,0.0,16.7375469207764,22.5333557128906,59.3199996948242,0.0,2653.10034179688,8.88493728637695,12.4864091873169,0.75009548664093,1731.07995605469,15.6332731246948,0.624286234378815,13.1485500335693,9.6961727142334,0.466666668653488,1.0,5.17225170135498,14.1789312362671,205.715759277344,9.86805534362793,-0.0436582155525684,4.03642845153809,56.4373474121094,3.61310958862305,0.150785148143768,1.77733945846558,5.88000011444092,207.410308837891,0.0,0.0
+InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,0.5,7.33870029449463,9.59261512756348,,1.0,928.491516113281,0.463307350873947,5.33631658554077,0.845292687416077,512.080017089844,3.87221574783325,0.336277455091476,0.730402410030365,2.50796556472778,0.5,2.0,1.65632140636444,0.86939126253128,28.0616321563721,6.25,0.141891732811928,1.06995296478271,22.748140335083,1.23438096046448,-0.153930246829987,0.524088442325592,4.0,26.6171169281006,0.0,0.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,0.0,17.550178527832,0.0,0.0,3737.89013671875,5.49936676025391,9.85243892669678,0.68657386302948,256.109985351562,13.0620403289795,0.537679433822632,21.6349868774414,15.9948968887329,0.5,0.0,14.6378126144409,46.4662895202637,105.840286254883,2.22222232818604,-0.113140396773815,13.1021499633789,46.4691123962402,4.779700756073,-0.516125321388245,10.4271688461304,0.473372787237167,277.422973632812,0.0,0.0
+InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.0,5.09195375442505,13.3237657546997,,0.0,1106.587890625,1.1253889799118,9.11863040924072,0.96276432275772,1301.07995605469,6.98641395568848,0.564009070396423,1.77220225334167,5.09321546554565,0.454545468091965,0.0,3.88431334495544,2.76216554641724,35.1815376281738,7.85204076766968,0.47345107793808,1.76038193702698,36.3778915405273,1.46423423290253,-0.378824293613434,1.07954955101013,4.76470565795898,41.8908805847168,0.0,1.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,5.24148273468018,9.4300012588501,47.5800018310547,0.0,1059.82678222656,0.691946685314178,4.71500062942505,0.573016762733459,14.0600004196167,3.74139356613159,0.327585756778717,1.95765221118927,3.1923041343689,0.333333343267441,0.0,1.89992594718933,2.62753510475159,45.5709915161133,4.67999982833862,-0.0224696286022663,0.88941341638565,22.1393203735352,1.04196584224701,-0.168950691819191,0.434356480836868,2.02040815353394,64.5110931396484,0.0,0.0
+InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,1.0,10.1817407608032,79.4800033569336,0.0,809.082336425781,1.36988174915314,5.69905614852905,0.774623095989227,779.049987792969,4.68448734283447,0.290184408426285,1.29109275341034,2.13768196105957,0.5,0.0,1.41240847110748,1.64220476150513,22.3966674804688,6.47750854492188,0.0710713490843773,0.90626209974289,18.0557765960693,1.7990380525589,0.0193056203424931,0.160761013627052,6.1875,22.5236263275146,1.0,0.0
+InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.0,14.4207906723022,13.078179359436,,3.0,1262.48315429688,2.40846300125122,9.6303825378418,,1059.06005859375,9.57409572601318,0.333167254924774,5.32858180999756,8.07918643951416,0.5,0.0,5.93760204315186,7.29906415939331,30.5519638061523,7.2664361000061,0.00860782526433468,4.09958267211914,31.7079105377197,1.76291561126709,0.000497816887218505,2.79740881919861,3.92561984062195,44.4106216430664,0.0,0.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,3.14734530448914,14.5876550674438,0.0,0.0,2474.07348632812,2.99182367324829,8.35483455657959,0.646016597747803,370.079986572266,9.29447555541992,0.342368513345718,10.2446041107178,9.79196166992188,0.333333343267441,0.0,7.46047782897949,17.654426574707,79.7020263671875,3.17896270751953,-0.11138341575861,5.9508228302002,35.613899230957,2.80291223526001,-0.0686454325914383,4.23353624343872,0.998959422111511,159.398941040039,0.0,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.25,6.87156677246094,10.6995363235474,62.6800003051758,0.0,1365.7646484375,3.46349477767944,6.04374742507935,0.865129709243774,201.070007324219,7.10094261169434,0.436678647994995,1.9916273355484,3.29388976097107,0.428571432828903,2.0,2.54415130615234,2.9832911491394,47.1749382019043,4.34911251068115,0.110318750143051,1.84061539173126,27.6350154876709,2.35380864143372,0.0260087978094816,0.98825889825821,2.48828125,42.1041107177734,0.0,0.0
+InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,3.04182171821594,4.44378232955933,17.0699996948242,0.0,282.326141357422,0.102062076330185,2.91123104095459,0.322628349065781,247.009994506836,2.09933519363403,0.119860500097275,0.144337564706802,1.4112309217453,0.25,1.0,0.946114242076874,0.153093114495277,7.77446889877319,2.34375,-0.0319590643048286,0.632392168045044,7.33209180831909,0.288675129413605,-0.00359773938544095,0.0721687823534012,1.5,5.66418409347534,0.0,0.0
+InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,0.0,18.0313930511475,12.2043514251709,,2.0,1600.22729492188,0.695698022842407,6.98839902877808,0.715854406356812,834.049987792969,5.23150253295898,0.331310391426086,1.61544716358185,3.83358073234558,0.444444447755814,0.0,2.68179655075073,2.35777282714844,32.7092437744141,7.2664361000061,0.098351038992405,1.79920256137848,27.5303554534912,1.52712869644165,-0.173962950706482,0.89597338438034,3.44047069549561,47.6760749816895,1.0,0.0
+InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,0.0,10.7220325469971,14.9575386047363,,0.0,1555.30151367188,0.81125545501709,8.38922882080078,0.819642126560211,1258.07995605469,6.21524238586426,0.550151169300079,1.40104818344116,3.99408674240112,0.5,1.0,3.08331823348999,2.21787714958191,48.767162322998,9.474609375,0.164148956537247,1.4424055814743,32.1809692382812,1.42194581031799,-0.0434444472193718,0.88371878862381,5.5,53.1175231933594,0.0,0.0
+InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,0.0,8.44211196899414,6.04011106491089,103.559997558594,0.0,552.516235351562,0.219913199543953,3.64682960510254,0.860608160495758,290.019989013672,2.58179330825806,0.244870468974113,0.441986858844757,1.79486393928528,0.5,1.0,1.22033607959747,0.569400668144226,12.5489377975464,3.1640625,0.0529459789395332,0.839010834693909,12.9962759017944,0.622008442878723,-0.0294161457568407,0.366250514984131,1.60000002384186,15.6604595184326,0.0,0.0
+InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,0.0,11.1031303405762,13.9631786346436,,0.0,1607.62927246094,2.02014660835266,7.60892820358276,0.85444188117981,1429.06005859375,7.01827144622803,0.286580473184586,2.17145109176636,3.90527963638306,0.444444447755814,0.0,2.54655718803406,2.46755790710449,38.2799415588379,7.05078125,-0.0119691276922822,1.54092633724213,27.4264812469482,2.52648544311523,0.024682080373168,0.964818298816681,4.48753452301025,42.4714469909668,1.0,0.0
+InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,0.5,0.0,8.28170585632324,,1.0,843.92041015625,0.58396053314209,4.11445999145508,0.556530833244324,100.069999694824,3.21195435523987,0.413994669914246,1.38045263290405,2.40994381904602,0.333333343267441,1.0,1.26207494735718,1.5317987203598,38.4071731567383,4.02216053009033,-0.121415629982948,0.694724321365356,20.017951965332,1.28246867656708,0.113941840827465,0.287960469722748,2.08333325386047,50.5102043151855,1.0,0.0
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.25,6.87156677246094,11.1137495040894,62.6800003051758,0.0,1417.59130859375,3.56898164749146,6.59340715408325,0.860397577285767,385.070007324219,7.77732419967651,0.43500217795372,2.3341372013092,4.03246784210205,0.428571432828903,2.0,3.24216198921204,3.6075336933136,47.1749382019043,4.34911251068115,0.0984530672430992,2.48183035850525,27.6350154876709,2.35380864143372,-0.0228299684822559,1.46552443504333,2.48828125,42.1041107177734,0.0,0.0
+InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,0.100000001490116,15.7778415679932,15.0132293701172,40.4599990844727,0.0,1735.5224609375,1.78978300094604,8.31003284454346,0.903770208358765,2198.02001953125,7.48159074783325,0.110232055187225,3.18396806716919,4.74245452880859,0.5,0.0,2.97808885574341,3.48615097999573,24.5489387512207,7.48611116409302,-0.00921308621764183,1.95373404026031,24.6641845703125,2.60959553718567,-0.00650922022759914,1.36320388317108,4.15879011154175,41.9925537109375,2.0,0.0
+InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,1.85661208629608,28.1874618530273,18.5999393463135,155.050003051758,0.0,2217.7119140625,0.811091959476471,10.2956247329712,0.822349786758423,1876.11999511719,7.36811017990112,0.542315006256104,1.63616645336151,5.14262294769287,0.5,4.0,3.42178750038147,2.03839635848999,43.2212219238281,13.3752069473267,-0.0739272758364677,2.27375292778015,43.8993301391602,2.54052472114563,-0.0905019268393517,1.21420633792877,7.15856647491455,70.2455520629883,2.0,0.0
+InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,0.0,8.78538227081299,13.136905670166,,0.0,1466.45727539062,0.931535124778748,7.6764702796936,0.843008995056152,1384.06005859375,6.04389476776123,0.297450453042984,1.6217337846756,4.1069598197937,0.444444447755814,0.0,3.06139326095581,2.57488942146301,37.2799415588379,7.31985712051392,-0.0125471195206046,1.8343311548233,26.4264812469482,1.64893853664398,0.0031556102912873,1.2023104429245,4.25,39.9731712341309,1.0,0.0
+InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,0.0,5.85380077362061,8.31315803527832,20.2299995422363,0.0,761.038146972656,1.56154644489288,4.27858734130859,0.741642355918884,493.019989013672,4.32339096069336,0.0887349471449852,1.60304808616638,2.11644005775452,0.5,0.0,1.15395152568817,1.46831023693085,20.4872226715088,3.3950617313385,-0.045547753572464,0.84147435426712,14.2838296890259,1.98176753520966,0.0203751716762781,0.353064090013504,2.49307489395142,23.4996452331543,1.0,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.25,12.3981561660767,10.0623569488525,52.5999984741211,0.0,1329.27807617188,0.4915931224823,5.91300821304321,0.648442685604095,747.039978027344,4.28967475891113,0.301696985960007,1.21802508831024,3.18034100532532,0.5,,2.31329822540283,1.87801253795624,21.268913269043,5.78000020980835,0.134829267859459,1.50150609016418,22.3289241790771,1.23125290870667,-0.0747206136584282,0.722434997558594,2.49215793609619,35.2110366821289,,
+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%29,0.5,7.42111539840698,9.02719783782959,46.5299987792969,0.0,836.866333007812,0.614465534687042,4.62962436676025,0.727478563785553,179.059997558594,3.60075283050537,0.462374329566956,1.16525530815125,2.34347581863403,0.5,1.0,1.34579718112946,1.13314759731293,39.4616661071777,5.18559551239014,-0.205116018652916,0.911625981330872,21.1835803985596,1.28202176094055,0.18231463432312,0.406637728214264,3.59183669090271,42.568286895752,1.0,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,0.0,6.25521373748779,0.0,0.0,346.570983886719,2.20710682868958,3.92310404777527,0.687516927719116,319.019989013672,4.54182052612305,0.164992839097977,1.06066012382507,1.46155202388763,0.5,0.0,1.20267558097839,1.55622899532318,15.0727415084839,2.34375,-0.0220172274857759,0.0,8.6164779663086,1.56066012382507,0.0825010687112808,0.0,6.0,6.44227266311646,0.0,0.0
+InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,0.5,6.28519821166992,7.78435516357422,46.5299987792969,0.0,634.539489746094,0.427579373121262,4.12189674377441,0.793434083461761,328.040008544922,2.99212765693665,0.38379779458046,0.550152063369751,1.6918066740036,0.428571432828903,1.0,0.975118100643158,0.541674971580505,23.0361614227295,5.02422142028809,-0.150664940476418,0.564120888710022,16.2801055908203,1.0618349313736,0.123567394912243,0.28332856297493,3.70370364189148,21.7807807922363,1.0,0.0
+InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.0,6.85405731201172,9.65008163452148,51.0499992370605,0.0,902.191467285156,1.09919619560242,5.16204738616943,0.640880584716797,784.039978027344,4.39117097854614,0.422109037637711,1.08976674079895,2.44751119613647,0.5,,1.81172013282776,1.63325119018555,18.6833953857422,4.7039999961853,0.124199606478214,1.22671377658844,18.9928302764893,1.96519804000854,0.0409429334104061,0.60541707277298,2.83111119270325,25.2652988433838,,
+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%2C1-2H3,0.0,14.2708406448364,10.7063150405884,20.3099994659424,0.0,1192.95935058594,0.540930271148682,6.00955057144165,0.80064344406128,990.02001953125,4.48704481124878,0.207722350955009,1.02157700061798,2.95353531837463,0.5,1.0,2.02678084373474,1.30304384231567,19.1344566345215,6.96320009231567,0.0487277060747147,1.42042076587677,19.8306484222412,0.970227897167206,-0.024456487968564,0.662008166313171,3.75,27.660737991333,0.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,5.63817358016968,6.24855852127075,26.0200004577637,0.0,518.048767089844,0.353553384542465,3.58316898345947,0.750772356987,439.010009765625,2.66700649261475,0.0299612805247307,0.321975260972977,1.40050220489502,0.5,0.0,0.985878348350525,0.439826399087906,10.3599882125854,4.0,-0.0102679599076509,0.564235091209412,10.1661853790283,0.61237245798111,0.0014676081482321,0.214650183916092,3.11111116409302,9.16618537902832,0.0,0.0
+InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,0.0,18.6885356903076,21.8660202026367,26.2999992370605,0.0,2321.62646484375,1.89205646514893,11.7496709823608,0.927333235740662,4569.02001953125,9.44122123718262,0.286501944065094,2.71184825897217,5.81564903259277,0.5,1.0,3.73140048980713,3.53364133834839,34.5489387512207,16.6316928863525,0.116259053349495,1.98293280601501,33.9962768554688,2.74146008491516,-0.0611844472587109,1.41013729572296,13.0375738143921,45.6604614257812,0.0,0.0
+InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.94494080543518,5.55315780639648,6.38743495941162,71.620002746582,0.0,851.110656738281,0.542526960372925,4.05389451980591,0.840072393417358,192.050003051758,3.26986527442932,0.272041648626328,1.03281950950623,2.35721158981323,0.400000005960464,2.0,1.71350407600403,1.45228886604309,20.8111476898193,2.75,0.149628207087517,0.994844377040863,22.3943252563477,1.54011297225952,-0.182315424084663,0.430215120315552,1.33136093616486,26.8850765228271,1.0,0.0
+InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,0.5,4.74510288238525,8.18619728088379,46.5299987792969,0.0,765.266784667969,0.486501425504684,4.08468055725098,0.760881721973419,205.050003051758,3.05700969696045,0.414149522781372,0.953509449958801,2.08938550949097,0.400000005960464,1.0,1.39634561538696,1.27276432514191,30.7489147186279,4.48148155212402,0.0126771638169885,0.856650769710541,18.2318420410156,1.05193173885345,-0.167819365859032,0.244910433888435,2.26843094825745,35.0153160095215,1.0,0.0
+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%2C1-2H3,0.25,16.4871616363525,14.4681510925293,,0.0,1601.94946289062,0.628559231758118,9.57429885864258,0.718216001987457,2038.05004882812,7.28036165237427,0.385847330093384,1.58955371379852,5.69771766662598,0.5,2.0,4.63077735900879,2.61138033866882,30.8111476898193,9.33333301544189,-0.050405390560627,3.5913724899292,28.0554981231689,1.08251559734344,-0.134456500411034,1.98993325233459,4.99671268463135,39.6610488891602,0.0,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,1.0,4.10153388977051,32.5900001525879,0.0,184.655426025391,0.15811388194561,1.98426699638367,0.616638362407684,166.020004272461,1.18882751464844,0.0238622296601534,0.228824555873871,0.682377934455872,0.5,0.0,0.0707106813788414,0.0707106813788414,7.13445711135864,3.20000004768372,-0.0113967172801495,0.0,5.719651222229,0.288675129413605,-0.00616778479889035,0.0,3.0,4.8303689956665,1.0,0.0
+InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,0.0,9.20227718353271,10.4247560501099,,0.0,1111.56408691406,1.18406677246094,5.76529026031494,0.803898692131042,985.02001953125,4.81444072723389,0.221784844994545,1.29027354717255,2.76106548309326,0.444444447755814,0.0,2.21726036071777,2.10364699363708,17.1344566345215,4.7039999961853,-0.0378637462854385,1.34949052333832,17.9965553283691,1.94968259334564,0.0082508884370327,0.802255868911743,2.83111119270325,25.1627388000488,0.0,0.0
+InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,0.0,8.69380855560303,11.2944574356079,,0.0,1183.64111328125,0.707448959350586,6.34039735794067,0.91193276643753,776.080017089844,4.85109949111938,0.594916343688965,1.52401638031006,3.57219219207764,0.5,1.0,2.26736545562744,1.81097424030304,34.0733184814453,6.40582704544067,-0.108447074890137,1.37162125110626,26.2200984954834,2.36467933654785,0.0903846770524979,0.754760503768921,3.62130188941956,48.9999122619629,0.0,0.0
+InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,0.0,11.1509618759155,14.0835390090942,,0.0,1584.39526367188,0.899398744106293,8.34843254089355,0.813995003700256,1563.06994628906,6.50120544433594,0.54921168088913,1.63130581378937,4.4887170791626,0.5,0.0,3.46676063537598,2.62685322761536,40.0544090270996,7.2664361000061,-0.0384028926491737,2.03283381462097,30.4227561950684,1.66026616096497,0.102309867739677,1.43963015079498,3.75308632850647,45.3567276000977,0.0,0.0
+InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0,10.6178750991821,6.11880207061768,26.0200004577637,0.0,657.628723144531,0.262891709804535,3.60405921936035,0.817119061946869,331.010009765625,2.60658812522888,0.0153828430920839,0.482122391462326,1.773521900177,0.5,0.0,1.20779895782471,0.609116733074188,11.3599882125854,3.1640625,-0.00247596204280853,0.829344630241394,12.1661853790283,0.622008442878723,-0.000175877154106274,0.363746374845505,1.60000002384186,14.3323707580566,0.0,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,11.7720756530762,11.9580812454224,29.5400009155273,0.0,1180.94067382812,0.403632521629333,6.6851634979248,0.773800909519196,1138.0400390625,4.27240991592407,0.433464467525482,1.07702970504761,3.13706588745117,0.428571432828903,,2.1685688495636,1.65428960323334,27.6216793060303,8.22684288024902,0.0924912318587303,1.4793416261673,21.446569442749,0.816229462623596,-0.09268007427454,0.801738023757935,3.99583768844604,35.5335540771484,,
+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%2C1-2H3,0.25,8.43566703796387,11.4706544876099,,0.0,1334.72875976562,1.73357236385345,6.40211963653564,0.818322896957397,655.049987792969,6.28722429275513,0.344547629356384,3.17748928070068,4.51534080505371,0.428571432828903,2.0,3.02415728569031,3.86199474334717,35.3344345092773,3.76470589637756,0.133929923176765,1.74781429767609,25.0662136077881,2.44306230545044,-0.233697444200516,1.05126416683197,1.59933364391327,42.958797454834,0.0,0.0
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,4.47979211807251,13.3240051269531,0.0,0.0,2293.88208007812,2.70293641090393,7.55035066604614,0.634192883968353,304.070007324219,8.28638744354248,0.302197933197021,9.21094512939453,8.60579872131348,0.5,0.0,6.59653854370117,16.0753898620605,70.9892730712891,2.93877553939819,-0.0841009095311165,4.82770586013794,32.6621627807617,2.61046195030212,-0.153267174959183,3.05369520187378,0.900890529155731,144.78271484375,0.0,0.0
+InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,0.5,6.58555555343628,8.84089851379395,46.5299987792969,0.0,776.630920410156,0.582126975059509,4.60551023483276,0.751069664955139,302.049987792969,3.51669716835022,0.414854943752289,0.849579513072968,2.07590556144714,0.5,1.0,1.26468169689178,0.92309421300888,31.7489147186279,5.18559551239014,-0.177628308534622,0.750403881072998,19.2318420410156,1.26007962226868,0.185659170150757,0.359954923391342,3.59183669090271,31.6162414550781,1.0,0.0
+InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,0.0,5.68328142166138,149.360000610352,0.0,463.039764404297,0.335410207509995,2.59164071083069,0.65731805562973,113.059997558594,1.84164083003998,0.127752795815468,0.167705103754997,0.522910177707672,0.400000005960464,0.0,0.230205103754997,0.0838525518774986,21.6954574584961,3.9375,-0.00648657139390707,0.211977556347847,11.3642997741699,0.81649661064148,0.0625286996364594,0.0,7.19999980926514,9.94690418243408,0.0,0.0
+InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,2.57018876075745,33.2530250549316,41.5266075134277,,0.0,4781.43408203125,3.93277454376221,23.4467678070068,,18210.1796875,19.9492092132568,2.41405749320984,7.03544282913208,14.0400400161743,0.479999989271164,3.0,10.3356018066406,10.2175445556641,79.5259628295898,25.0956726074219,-0.511655390262604,6.7848014831543,78.1329498291016,7.14507865905762,0.242509827017784,4.0680136680603,14.5880489349365,148.128128051758,5.0,0.0
+InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.142857149243355,9.0792064666748,10.6406850814819,,1.0,817.49853515625,0.231216385960579,5.98922491073608,0.629158556461334,919.049987792969,3.70395278930664,0.642045915126801,0.430390179157257,2.08288264274597,0.461538463830948,2.0,1.1821516752243,0.451420277357101,21.4578647613525,8.99173545837402,0.0619498901069164,0.748760044574738,20.3249225616455,0.804737865924835,0.0142170591279864,0.382964849472046,5.68047332763672,27.7602214813232,0.0,0.0
+InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.0,4.89979791641235,7.6180419921875,,0.0,766.474060058594,0.436728298664093,4.55460119247437,0.881712436676025,547.059997558594,3.52444648742676,0.36295560002327,0.62560361623764,1.93553447723389,0.5,0.0,1.18822312355042,0.734743475914001,16.1599273681641,4.24489784240723,0.119083762168884,0.659703195095062,16.4956665039062,1.0157356262207,-0.367018163204193,0.368951231241226,2.53439998626709,21.6589641571045,0.0,0.0
+InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,0.16666667163372,47.6883773803711,33.7061424255371,,0.0,4053.92041015625,2.58977150917053,20.9154663085938,0.820589900016785,13732.099609375,17.816722869873,1.50054204463959,6.30499792098999,14.7712125778198,0.5,2.0,12.1254825592041,10.1143884658813,59.330207824707,18.5077667236328,-0.119252011179924,8.87255191802979,62.8120269775391,3.81543040275574,0.304907441139221,6.41000366210938,9.10374546051025,109.175727844238,0.0,0.0
+InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,0.0,15.3599691390991,15.5228118896484,59.3199996948242,0.0,1603.03796386719,2.06621527671814,8.70123195648193,0.978056132793427,1951.0400390625,7.81001901626587,0.502260327339172,4.26772594451904,5.60309886932373,0.461538463830948,1.0,3.1741464138031,3.899409532547,28.6833953857422,8.16326522827148,-0.0226655192673206,1.51287472248077,29.8266448974609,2.71531772613525,0.0870278626680374,0.737823605537415,4.37950420379639,42.3726615905762,0.0,0.0
+InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0,6.4474196434021,6.44705104827881,23.7900009155273,0.0,588.423583984375,0.389826834201813,3.35151720046997,0.664063572883606,79.0299987792969,2.52286243438721,0.156838670372963,0.75816535949707,1.7045065164566,0.400000005960464,0.0,1.08658933639526,0.971701979637146,25.7854957580566,3.40828394889832,-0.0151198050007224,0.433317959308624,14.0696601867676,0.607487261295319,-0.108632676303387,0.216540738940239,1.75,25.0427951812744,0.0,0.0
+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%2C3H2,0.0,7.7707200050354,13.4745693206787,0.0,0.0,2413.42651367188,2.75688409805298,8.04552745819092,0.813495635986328,535.059997558594,8.9014196395874,0.254131346940994,9.48432064056396,9.41585636138916,0.333333343267441,0.0,7.61427307128906,16.9049129486084,64.2765197753906,2.86127543449402,-0.103815689682961,5.89081382751465,32.7104225158691,2.68646693229675,-0.12751305103302,4.16053533554077,0.855424344539642,139.927490234375,0.0,0.0
+InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,7.05972480773926,9.48421573638916,,2.0,1284.7685546875,0.875813603401184,6.03607511520386,0.883378088474274,319.049987792969,5.46184968948364,0.312437683343887,1.4838535785675,4.03639268875122,0.5,1.0,3.20356154441833,2.09020113945007,28.7499504089355,3.78559994697571,-0.00729036005213857,2.00973010063171,24.6759738922119,1.24401688575745,-0.105811543762684,1.21293890476227,1.8512396812439,31.5877819061279,0.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,5.6391658782959,0.0,0.0,284.861633300781,2.5250928401947,2.92244052886963,0.516010105609894,4.03000020980835,4.79835081100464,0.113729648292065,0.0,0.0,0.5,0.0,0.0,0.0,98.2289352416992,1.33333337306976,0.0278795715421438,0.0,16.2570877075195,0.577350258827209,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,1.07456994056702,9.39012813568115,,0.0,820.031860351562,0.533665716648102,5.11545133590698,0.829784691333771,718.059997558594,3.60706901550293,0.360783010721207,0.485017627477646,1.68543088436127,0.5,0.0,1.23819923400879,0.697168111801147,23.5126934051514,5.77777767181396,0.359437346458435,0.682373344898224,17.6135902404785,1.10517168045044,-0.39618182182312,0.463609933853149,4.3878116607666,21.7315120697021,0.0,0.0
+InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0,15.6241292953491,13.9143295288086,18.4599990844727,0.0,1633.5625,2.2430944442749,7.43434476852417,0.709316194057465,949.049987792969,6.88988399505615,0.43133157491684,2.23351287841797,3.88025116920471,0.5,0.0,2.91906452178955,3.58294439315796,45.687198638916,7.51300716400146,-0.00276222778484225,1.80698800086975,29.1835803985596,2.20383214950562,0.0342177674174309,0.958912312984467,4.48753452301025,45.0387916564941,0.0,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.0,0.0,3.33396482467651,12.5299997329712,1.0,211.321029663086,0.0,1.84973108768463,0.445633083581924,91.0100021362305,1.02456390857697,0.0791397169232368,0.0,0.566487431526184,0.0,0.0,0.312602013349533,0.0,6.35998821258545,2.22222232818604,0.000813454913441092,0.172132596373558,6.33237028121948,0.0,0.00331744039431214,0.0,1.33333337306976,3.16618514060974,0.0,0.0
+InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,6.25521373748779,0.0,0.0,346.570983886719,2.20710682868958,3.92310404777527,0.968279778957367,319.019989013672,4.54182052612305,0.164992839097977,1.06066012382507,1.46155202388763,0.5,0.0,1.20267558097839,1.55622899532318,15.0727415084839,2.34375,-0.0220172274857759,0.0,8.6164779663086,1.56066012382507,0.0825010687112808,0.0,6.0,6.44227266311646,0.0,0.0
+InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,2.55709981918335,8.529953956604,,0.0,784.076599121094,0.223606795072556,5.74569129943848,0.731464564800262,709.030029296875,4.31544828414917,0.208221346139908,0.577858865261078,2.9258987903595,0.428571432828903,1.0,2.08011984825134,0.825392305850983,19.2622108459473,5.61224508285522,0.144118443131447,1.43685436248779,16.1702175140381,0.402368932962418,-0.0687424167990685,0.983522832393646,3.515625,20.8344020843506,0.0,0.0
+InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.0,9.95123195648193,15.1410646438599,,0.0,1505.16125488281,1.21936345100403,8.41655445098877,0.777424871921539,2257.06005859375,6.38476419448853,0.602609217166901,2.90659403800964,5.20592308044434,0.454545468091965,1.0,3.02591371536255,3.50545406341553,27.8178520202637,9.08734703063965,0.0534510537981987,1.62491834163666,28.0445728302002,1.83119428157806,-0.342015713453293,0.915609657764435,4.60117721557617,44.0101127624512,0.0,0.0
+InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.25,13.1906394958496,15.6354246139526,80.6999969482422,0.0,1591.19213867188,0.999350070953369,9.55563259124756,0.800518929958344,1895.06005859375,7.57154893875122,0.419388145208359,1.61959934234619,5.01460123062134,0.466666668653488,2.0,3.84466648101807,2.58987092971802,39.5239028930664,11.5362663269043,-0.0349220894277096,2.14187836647034,30.0072345733643,1.24198162555695,-0.184261217713356,1.45473980903625,7.18367338180542,39.2750930786133,0.0,0.0
+InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.0,12.3311290740967,15.0770893096924,63.9700012207031,0.0,1590.98645019531,1.65282416343689,8.88961791992188,0.935847640037537,2049.05004882812,7.49029874801636,0.485722661018372,1.88816690444946,4.49201726913452,0.5,1.0,3.08753371238708,2.16108584403992,33.2256278991699,9.62975788116455,0.186341911554337,2.13424253463745,33.9975662231445,2.33649563789368,-0.0424199961125851,1.12639367580414,6.68244552612305,42.4368362426758,0.0,0.0
+InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0,8.54165935516357,15.0424852371216,,0.0,1327.84350585938,1.52693259716034,9.97511672973633,0.930473387241364,1219.07995605469,8.09045314788818,0.746283531188965,2.77249002456665,6.13741159439087,0.454545468091965,1.0,4.35286855697632,3.87272787094116,45.3632659912109,7.71349859237671,0.290552258491516,2.11214232444763,40.1349906921387,2.05425262451172,-0.182452350854874,1.34373831748962,4.30839014053345,61.4093551635742,0.0,1.0
+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%2C1-2H3,0.0,0.0,3.26778674125671,0.0,0.0,120.742179870605,0.0,1.38389337062836,0.56657075881958,3.01999998092651,0.566946685314178,0.0173531658947468,0.0,0.321428567171097,0.333333343267441,0.0,0.0,0.0,19.4255065917969,3.0,-0.00867658294737339,0.0,6.90347480773926,0.0,0.0043382914736867,0.0,4.0,8.71275329589844,0.0,0.0
+InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,0.0,15.4046936035156,13.0224313735962,,0.0,1767.25537109375,1.00248289108276,7.78111124038696,0.741713523864746,1384.03002929688,6.54452657699585,0.172241374850273,2.30971956253052,4.99063062667847,0.5,0.0,3.50111675262451,2.67976403236389,26.847728729248,6.40582704544067,-0.0434490218758583,2.78763628005981,26.3366813659668,1.31061720848083,0.114865086972713,1.88708662986755,3.12244892120361,42.9835205078125,0.0,0.0
+InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,0.0,33.7646026611328,20.0422172546387,,0.0,2615.98291015625,0.98686808347702,11.686375617981,0.738618612289429,3568.05004882812,8.31336688995361,0.49361190199852,2.23819994926453,6.05711126327515,0.461538463830948,1.0,4.57508230209351,3.29401206970215,36.043384552002,11.8231449127197,0.0766535773873329,3.44843506813049,38.3251991271973,2.02921557426453,-0.0742662027478218,2.15418767929077,5.55555534362793,64.3180313110352,0.0,0.0
+InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,5.85380077362061,12.2479257583618,94.8899993896484,0.0,999.094360351562,1.30202662944794,8.38210678100586,0.921813666820526,721.059997558594,7.03209018707275,0.433395177125931,2.65207195281982,5.3755087852478,0.444444447755814,0.0,2.69900560379028,2.82376384735107,36.2293281555176,6.07438039779663,0.355043709278107,1.41643667221069,33.5265502929688,1.53326976299286,-0.244541853666306,0.955671787261963,3.76923084259033,38.8331260681152,0.0,1.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,2.82842707633972,3.62589764595032,30.2099990844727,0.0,216.849029541016,0.0680413842201233,1.91954565048218,,79.0199966430664,1.13327074050903,0.315179973840714,0.106345199048519,0.659336924552917,0.5,1.0,0.358319312334061,0.100116394460201,8.54893779754639,2.34375,-0.113162949681282,0.084078885614872,7.99627590179443,0.20412415266037,0.13036136329174,0.0185185186564922,1.1851851940155,5.10656118392944,0.0,0.0
+InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,13.7322540283203,,0.0,2325.69873046875,2.86007118225098,8.02175521850586,0.526908397674561,370.079986572266,8.96680164337158,0.476218432188034,9.6491298675537,9.29954814910889,0.333333343267441,0.0,7.39456701278687,17.0198230743408,72.7637405395508,2.72000002861023,-0.0944367721676826,5.76122808456421,35.3263473510742,2.81774926185608,-0.0868241041898727,3.93559432029724,0.83044981956482,151.378875732422,0.0,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,4.1601676940918,6.8998122215271,17.0699996948242,0.0,578.768005371094,1.49456429481506,3.69568800926208,0.649443924427032,486.010009765625,3.97477006912231,0.124263778328896,1.14101088047028,1.81756365299225,0.25,1.0,1.66589295864105,2.11472511291504,10.7744693756104,2.55999994277954,-0.0288949124515057,0.580510377883911,10.3320922851562,1.78445708751678,0.0151210743933916,0.415213376283646,2.28571438789368,11.6641836166382,0.0,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,5.65685415267944,5.29499959945679,35.25,0.0,398.635314941406,0.164266422390938,2.72241473197937,0.791561961174011,252.020004272461,1.77315974235535,0.165842816233635,0.257719904184341,1.11580193042755,0.5,0.0,0.603910386562347,0.228162154555321,10.1344566345215,3.23966932296753,0.00474289432168007,0.368831038475037,9.8303689956665,0.492799282073975,0.000949233944993466,0.133322894573212,2.0,9.99655437469482,0.0,0.0
+InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,0.111111111938953,1.59054148197174,11.568244934082,128.529998779297,0.0,846.255432128906,0.527374505996704,7.30654335021973,0.587727725505829,849.080017089844,5.81087112426758,0.619730472564697,1.0506591796875,4.6453914642334,0.454545468091965,1.0,3.03185987472534,1.03830122947693,37.3637847900391,9.0740737915039,0.434124976396561,2.16668128967285,34.5287055969238,1.215451836586,-0.296094715595245,1.51986491680145,7.86419773101807,33.8709602355957,1.0,1.0
+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%29,1.77920365333557,47.9925193786621,29.5560646057129,135.220001220703,0.0,4259.51806640625,2.14458537101746,17.9908847808838,0.848720967769623,6959.10986328125,13.9675970077515,0.655428171157837,3.86987400054932,9.73105144500732,0.5,4.0,6.65281009674072,4.62934112548828,67.9822845458984,18.5562133789062,0.0900684148073196,4.62295722961426,74.1736373901367,5.20675182342529,0.00338905141688883,2.68895220756531,11.2753019332886,95.3260955810547,2.0,0.0
+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%29,1.44224953651428,2.14913988113403,6.45099401473999,110.430000305176,0.0,320.873901367188,0.78572165966034,3.6778712272644,0.712164402008057,374.059997558594,3.14623141288757,0.424832373857498,0.600189387798309,1.44459998607635,0.5,2.0,0.691696107387543,0.415953755378723,20.1082782745361,4.13265323638916,-0.0699492841959,0.470166146755219,18.8585510253906,2.12969565391541,0.0819326117634773,0.153764322400093,6.40000009536743,14.1803245544434,2.0,1.0
+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,0.0,0.0,13.8304109573364,,0.0,2594.73486328125,3.49854326248169,8.82083415985107,,682.070007324219,10.5929927825928,0.448498070240021,12.5450944900513,11.8798761367798,0.333333343267441,0.0,10.7377500534058,24.64528465271,66.0509872436523,2.16659736633301,-0.0909023880958557,9.60616397857666,36.3746070861816,3.24059462547302,-0.083433449268341,8.11858654022217,0.556454539299011,157.730728149414,0.0,0.0
+InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,8.30252838134766,5.85852861404419,,1.0,590.447570800781,0.203784748911858,3.40477132797241,0.826053082942963,251.020004272461,2.35225987434387,0.139180034399033,0.427669137716293,1.6114194393158,0.400000005960464,0.0,1.08810913562775,0.560443699359894,12.1344566345215,3.1640625,-0.05316162109375,0.688445866107941,12.6644620895386,0.538451671600342,0.0537345707416534,0.288767278194427,1.451247215271,16.7162055969238,1.0,0.0
+InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,0.0,8.84151935577393,17.5257148742676,,0.0,1804.31591796875,1.64336168766022,10.2846794128418,0.896151065826416,2831.06005859375,8.59356117248535,0.504750072956085,1.98592889308929,5.25954675674438,0.461538463830948,1.0,3.76683783531189,2.76845836639404,35.1711349487305,10.518627166748,0.168061748147011,2.75987672805786,33.5521278381348,2.35205149650574,-0.08365797996521,1.45630633831024,6.84297513961792,48.7147789001465,0.0,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,11.9529457092285,14.9741163253784,46.1500015258789,0.0,1229.59497070312,0.321975260972977,8.99367046356201,0.807438552379608,2473.05004882812,5.85506391525269,0.837394177913666,0.736499011516571,3.85796165466309,0.5,0.0,2.53094530105591,1.02304577827454,27.8723449707031,12.3688888549805,-0.0902837142348289,1.64000129699707,28.3209190368652,0.666666686534882,0.398305952548981,0.97466778755188,7.42439746856689,32.8735809326172,0.0,0.0
+InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,0.16666667163372,9.47784423828125,14.232816696167,43.3699989318848,0.0,1442.08056640625,1.81525766849518,7.88996887207031,0.947300970554352,1939.03002929688,7.2760329246521,0.401483088731766,2.7825973033905,4.78406667709351,0.5,2.0,3.14935350418091,3.17688488960266,24.3234062194824,6.85714292526245,0.0511606745421886,2.0194628238678,24.3283672332764,2.4996120929718,-0.138853892683983,0.970782160758972,3.75308632850647,34.6530113220215,0.0,0.0
+InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,0.090909093618393,4.25379085540771,15.6244707107544,,0.0,1793.91076660156,4.0584545135498,8.30953311920166,0.794884204864502,834.119995117188,9.16946220397949,0.807415962219238,3.22429609298706,4.21295833587646,0.454545468091965,0.0,3.29059624671936,4.90218544006348,71.2654113769531,8.203125,-0.0600395575165749,2.07146501541138,36.0364608764648,3.30108642578125,0.464929014444351,0.90849369764328,5.86419773101807,64.3285522460938,2.0,0.0
+InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,0.5,4.20838594436646,16.746898651123,140.210006713867,0.0,1752.31420898438,3.12832951545715,12.3679504394531,0.780442714691162,1703.08996582031,12.6274166107178,0.473808616399765,4.39034080505371,8.74738883972168,0.5,2.0,7.94208669662476,8.5475435256958,50.4915390014648,9.474609375,0.221353486180305,4.06097221374512,51.0366020202637,2.93808770179749,-0.109405919909477,2.92942762374878,8.08080768585205,57.0192337036133,0.0,1.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,3.47489356994629,0.0,0.0,162.377029418945,0.454568654298782,1.48744678497314,0.725739479064941,13.0200004577637,1.44464087486267,0.0571735762059689,0.0,0.0,0.5,0.0,0.0,0.0,19.4255065917969,1.33333337306976,0.00320262531749904,0.0,6.90347480773926,0.577350258827209,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0.0,18.6067218780518,0.0,0.0,4164.9453125,5.75434112548828,10.3033609390259,0.588488340377808,214.119995117188,13.6068620681763,0.602841317653656,23.7589130401611,17.2899150848389,0.333333343267441,0.0,15.9015398025513,53.3493461608887,114.553039550781,2.33333325386047,-0.126361042261124,13.7587175369263,49.4208488464355,5.0,-0.694082379341125,10.7297611236572,0.478709995746613,318.319915771484,0.0,0.0
+InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,0.0,14.117600440979,102.779998779297,0.0,1351.56762695312,2.46598482131958,10.4593801498413,0.702203929424286,1577.05004882812,10.1684284210205,0.161327794194221,4.35928630828857,8.5757703781128,0.5,1.0,7.20456600189209,6.61626863479614,41.8081436157227,11.1111106872559,0.112704828381538,5.49900245666504,41.0994491577148,0.926776707172394,-0.0732213258743286,4.75669145584106,9.67901229858398,38.7608604431152,0.0,1.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,1.41421353816986,4.30806064605713,26.2999992370605,0.0,200.170608520508,0.0481125228106976,2.10095357894897,0.796707451343536,154.020004272461,0.956172466278076,0.272876739501953,0.0680413842201233,0.453263133764267,0.400000005960464,1.0,0.201184466481209,0.0580769516527653,8.54893779754639,4.16666650772095,0.0750105679035187,0.0589255653321743,6.99627590179443,0.288675129413605,-0.0217447988688946,0.0,3.83999991416931,5.99627590179443,0.0,0.0
+InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.333333343267441,0.0,2.30864071846008,40.4599990844727,0.0,65.5588302612305,0.0,1.13245558738708,0.551146268844604,69.0199966430664,0.447213590145111,0.19018229842186,0.0,0.100000001490116,0.333333343267441,0.0,0.0,0.0,5.54893827438354,3.0,-0.0950911492109299,0.0,3.66418385505676,0.0,0.0475455746054649,0.0,4.0,1.77446901798248,2.0,0.0
+InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,0.0,10.8086843490601,8.92552185058594,,0.0,714.406616210938,0.371785014867783,5.48871374130249,0.975960850715637,784.039978027344,4.00755071640015,0.666455984115601,0.33905890583992,2.14869022369385,0.5,0.0,1.22457730770111,0.359042286872864,19.0978755950928,5.10416650772095,-0.177387833595276,0.797466158866882,20.6567363739014,0.81649661064148,0.11322183907032,0.427195847034454,3.76923084259033,20.5414905548096,0.0,0.0
+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%2C1-3H3,0.5,1.41421353816986,11.3483715057373,,0.0,1162.88208007812,0.725150883197784,6.55047798156738,0.835169970989227,234.050003051758,5.34208583831787,0.240893259644508,1.4089457988739,3.77502131462097,0.400000005960464,2.0,2.77497601509094,1.9582142829895,12.6289024353027,2.93877553939819,-0.0305178519338369,1.87325382232666,12.1040439605713,1.36779630184174,0.0779091194272041,0.83457738161087,1.55017304420471,14.62965965271,0.0,0.0
+InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,0.0,7.76046514511108,12.2152767181396,,3.0,1324.32653808594,0.780741930007935,7.0751576423645,0.845195770263672,1064.05004882812,5.33385324478149,0.301316291093826,1.47246980667114,3.71840023994446,0.444444447755814,0.0,2.43487787246704,1.9562246799469,29.1527061462402,7.85204076766968,0.00736798904836178,1.68459987640381,24.308837890625,1.24692618846893,-0.0501755140721798,1.01679933071136,4.25,33.2329559326172,0.0,0.0
+InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,5.91147565841675,9.09767532348633,51.0499992370605,,714.447998046875,0.394378215074539,4.72455263137817,0.748246312141418,690.039978027344,3.22158408164978,0.423531085252762,0.426767140626907,1.60436177253723,0.5,,1.02977311611176,0.534531712532043,17.6833953857422,6.55401659011841,0.129867836833,0.661624610424042,16.9928302764893,1.03025674819946,0.0344964899122715,0.280906409025192,4.57142877578735,21.2652988433838,,
+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%2C1H3,0.333333343267441,15.8463182449341,10.9390554428101,46.5299987792969,0.0,1419.07263183594,0.749529123306274,6.17243432998657,0.79108190536499,682.039978027344,4.87391710281372,0.411497235298157,1.65993511676788,3.69433355331421,0.428571432828903,1.0,2.76896333694458,2.54178547859192,29.0361614227295,5.080078125,-0.0584108382463455,2.05566787719727,24.2801055908203,1.59689211845398,0.111133985221386,1.22985076904297,2.0,45.4412422180176,1.0,0.0
+InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,0.5,1.0,3.19646215438843,37.2999992370605,0.0,118.837448120117,0.0645497217774391,1.58306801319122,0.514495372772217,29.0300006866455,0.794630408287048,0.270549327135086,0.0731925070285797,0.342947721481323,0.333333343267441,1.0,0.0,0.0,14.2616920471191,2.25,-0.104217812418938,0.0,6.61592149734497,0.40824830532074,0.0605579502880573,0.0,4.0,7.86397123336792,1.0,0.0
+InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,0.25,9.32117748260498,12.8779001235962,65.1800003051758,0.0,1299.99084472656,0.730771243572235,6.8028302192688,0.618838429450989,409.100006103516,5.04849910736084,0.625495433807373,1.34640765190125,3.30300855636597,0.5,0.0,2.08136105537415,1.65519380569458,47.7025985717773,8.58950614929199,0.100383542478085,1.0916188955307,32.5595397949219,2.08661222457886,-0.339187115430832,0.558327436447144,4.80340242385864,68.1340713500977,2.0,0.0
+InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,1.62865054607391,2.82842707633972,3.86562442779541,74.5999984741211,0.0,203.990234375,0.105409257113934,1.76614546775818,0.611614763736725,65.0400009155273,1.00980865955353,0.396464765071869,0.0608580633997917,0.368487298488617,0.400000005960464,2.0,0.142576977610588,0.0304290316998959,11.0978765487671,3.9375,0.0623617954552174,0.0609845854341984,8.32836818695068,0.81649661064148,0.0431462079286575,0.0,7.19999980926514,6.32836771011353,2.0,0.0
+InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0,1.0,3.49156379699707,0.0,0.0,186.856338500977,0.20412415266037,1.55047678947449,0.590077102184296,124.0,1.05047678947449,0.00146101729478687,0.144337564706802,0.348461717367172,0.333333343267441,0.0,0.0,0.0,5.0,2.25,-0.000239547895034775,0.0,4.0,0.40824830532074,-7.99172357801581e-06,0.0,4.0,2.0,0.0,0.0
+InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,0.0,15.3481311798096,15.0677423477173,,0.0,1677.95056152344,1.82741415500641,8.6607780456543,0.788610517978668,2316.05004882812,7.42247200012207,0.39281564950943,2.03912138938904,4.37214756011963,0.5,0.0,2.79187536239624,2.18894863128662,27.6289024353027,8.79224395751953,-0.0373818501830101,1.80444812774658,29.1871910095215,2.37289905548096,0.0991633385419846,0.994552254676819,5.25848817825317,40.8707847595215,1.0,0.0
+InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,4.14433002471924,33.4767951965332,22.1047954559326,235.630004882812,0.0,3285.08374023438,1.59280776977539,13.5235013961792,0.978432714939117,2634.14990234375,10.4279823303223,0.765377283096313,3.01424336433411,7.30266427993774,0.5,4.0,5.10788440704346,4.0197319984436,62.6656799316406,13.7786178588867,-0.0866265818476677,3.46980285644531,67.0589599609375,4.69973373413086,-0.072742260992527,1.96815633773804,7.37240076065063,97.9801940917969,5.0,0.0
+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%29,1.62865054607391,5.24148273468018,6.84278678894043,,0.0,627.574523925781,0.490309447050095,4.22071313858032,0.653206944465637,420.049987792969,3.51837849617004,0.562406480312347,1.16286623477936,2.84357500076294,0.400000005960464,2.0,2.30530047416687,1.84171080589294,16.8723449707031,3.2925169467926,0.0747957304120064,1.4118937253952,15.9925518035889,1.22222220897675,-0.230471298098564,0.658945024013519,1.42687273025513,20.3209190368652,2.0,0.0
+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%2C1-2H3,0.0,18.2741298675537,12.9658279418945,,0.0,1437.76086425781,0.755706489086151,7.685791015625,0.966830551624298,1654.0400390625,5.8770694732666,0.343532621860504,1.14926862716675,3.68491554260254,0.5,0.0,2.60523915290833,1.51838481426239,24.268913269043,7.71349859237671,-0.151938214898109,1.87910950183868,25.6610164642334,1.44411730766296,0.0573077611625195,0.993622481822968,4.11033010482788,35.4872283935547,1.0,0.0
+InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.0,12.4944868087769,12.4366445541382,60.2799987792969,0.0,1086.61706542969,0.244948968291283,7.09644603729248,0.93981271982193,1302.05004882812,4.33228826522827,0.571014583110809,0.409591197967529,2.68315649032593,0.5,0.0,1.7080545425415,0.508373141288757,25.4578647613525,10.7142858505249,0.124246083199978,1.04990708827972,25.6570148468018,0.901047587394714,0.0232594627887011,0.460962653160095,7.421875,29.7084789276123,1.0,0.0
+InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.142857149243355,8.07365989685059,12.9813594818115,,0.0,1404.41857910156,1.22873520851135,6.89924383163452,0.848474085330963,1344.05004882812,5.78823328018188,0.53595107793808,2.62235641479492,4.02589321136475,0.444444447755814,2.0,2.20586681365967,2.48522448539734,24.0433826446533,6.62993574142456,0.139837875962257,1.43291473388672,23.9931087493896,2.14877486228943,-0.0393577180802822,0.846795797348022,3.34710741043091,40.5396842956543,0.0,0.0
+InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.94494080543518,7.6848201751709,15.445704460144,,0.0,1792.52465820312,1.00482678413391,8.90116310119629,0.718141973018646,1645.13000488281,6.72618103027344,0.932417511940002,1.56826853752136,4.36311006546021,0.5,2.0,3.00996017456055,2.12781453132629,43.5317001342773,10.3469390869141,0.658267617225647,1.8994026184082,42.1333465576172,3.88125324249268,-0.63554322719574,1.02089488506317,7.98676729202271,56.4076271057129,1.0,0.0
+InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0,5.65685415267944,8.23898410797119,18.4599990844727,0.0,699.827697753906,0.445177972316742,4.01333904266357,0.646095514297485,268.040008544922,2.93570041656494,0.366532981395721,0.86472499370575,2.0169792175293,0.428571432828903,0.0,1.28480136394501,1.02980756759644,28.9744453430176,4.296875,-0.0576232820749283,0.825921177864075,17.2318420410156,0.804737865924835,0.0239135846495628,0.273515462875366,2.25,31.99928855896,0.0,0.0
+InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0,7.37723922729492,9.79407691955566,41.8199996948242,0.0,803.087219238281,0.304342657327652,5.31082391738892,0.542564332485199,385.049987792969,3.35380482673645,0.396930009126663,0.370448738336563,1.86692380905151,0.454545468091965,0.0,1.16631376743317,0.448966205120087,33.3344345092773,8.14404392242432,0.213571786880493,0.624105930328369,21.232120513916,0.78147441148758,-0.0671512931585312,0.297938764095306,6.36999988555908,24.6821365356445,1.0,0.0
+InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.0,13.6343536376953,11.8190212249756,,1.0,1278.5595703125,0.621722519397736,6.4038782119751,0.685450911521912,682.049987792969,4.72640943527222,0.26328906416893,1.04687249660492,3.08568215370178,0.5,0.0,2.22398972511292,1.46475899219513,35.9199523925781,7.69526624679565,-0.0471463613212109,1.3208122253418,25.2875881195068,1.03125095367432,-0.0450176931917667,0.793059766292572,4.5,37.2537956237793,0.0,0.0
+InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.16666667163372,10.9242362976074,14.5595951080322,40.4599990844727,0.0,1835.46459960938,1.22670710086823,7.71070098876953,0.841468811035156,364.079986572266,6.5242166519165,0.291775077581406,2.87041640281677,5.06316947937012,0.5,0.0,3.19599485397339,3.54094767570496,68.8254623413086,6.62993574142456,-0.0542925596237183,2.09383940696716,34.3746070861816,1.98477494716644,-0.0322443544864655,1.20944762229919,3.34710741043091,88.6063537597656,2.0,0.0
+InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,1.02456390857697,23.7900009155273,0.0,11.7436246871948,0.0,0.258198887109756,0.926086783409119,2.00999999046326,0.0,0.118922658264637,0.0,0.0,0.0,0.0,0.0,0.0,2.35998797416687,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,0.0,11.6607990264893,110.959999084473,0.0,920.453491210938,2.19089031219482,9.67852687835693,0.803883671760559,685.059997558594,9.97224903106689,0.324194967746735,3.29203581809998,8.14529705047607,0.5,0.0,7.65718603134155,5.67750644683838,38.5826110839844,7.40816307067871,0.207857683300972,4.77620124816895,34.3139381408691,0.926776707172394,-0.19646829366684,3.56829428672791,6.12244892120361,34.389705657959,0.0,1.0
+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%2C3H3,1.44224953651428,8.5908784866333,12.3845481872559,94.879997253418,0.0,1184.10607910156,0.838813781738281,6.41943359375,0.869657576084137,863.099975585938,4.84636640548706,0.497004270553589,1.25900554656982,2.94912719726562,0.444444447755814,4.0,2.04498720169067,1.68115901947021,31.6839733123779,8.39273357391357,0.0293715000152588,1.43785881996155,27.7901458740234,3.13522124290466,0.0840741917490959,0.70361715555191,5.5,45.1969032287598,0.0,0.0
+InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,0.0,5.28974771499634,87.4300003051758,0.0,224.317779541016,0.589073300361633,3.39047694206238,0.81477677822113,154.050003051758,2.66997361183167,0.311242431402206,0.91981852054596,1.75136542320251,0.5,1.0,0.33557802438736,0.488938212394714,20.6870937347412,2.34375,0.206535488367081,0.0,20.7647323608398,1.20710682868958,-0.106848865747452,0.0,2.66666674613953,8.99843120574951,0.0,1.0
+InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.0,2.71847081184387,6.43877744674683,,0.0,614.731079101562,0.310001134872437,3.7983021736145,0.855865478515625,397.059997558594,2.83387994766235,0.274559199810028,0.277726292610168,1.30667591094971,0.5,0.0,0.831776738166809,0.365296095609665,14.1599283218384,3.3950617313385,0.281851977109909,0.469137102365494,14.6618528366089,0.98559856414795,-0.290753066539764,0.238987594842911,2.49307489395142,14.8280382156372,0.0,0.0
+InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,5.51069116592407,14.3969869613647,110.959999084473,0.0,1418.84057617188,2.58399653434753,11.1060810089111,0.447158604860306,850.070007324219,11.2886247634888,0.341792225837708,3.89029359817505,9.15103435516357,0.454545468091965,,8.21018314361572,6.37894535064697,51.2953643798828,8.22684288024902,0.201358571648598,5.11293649673462,42.2656745910645,1.41957592964172,-0.194342568516731,4.05038070678711,6.14400005340576,49.6327514648438,,
+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,0.200000002980232,14.3636169433594,11.6245155334473,,0.0,1881.42578125,0.96083414554596,7.48245429992676,0.828921914100647,296.059997558594,6.50081920623779,0.486324965953827,2.72970271110535,5.86903953552246,0.444444447755814,2.0,4.54733562469482,3.99146032333374,34.5244216918945,6.01171875,-0.0961565524339676,3.71890878677368,29.6756954193115,1.26256453990936,0.0597569458186626,2.40251278877258,2.49343585968018,65.8111114501953,0.0,0.0
+InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,3.0,0.0,2.73203825950623,86.25,0.0,15.4143323898315,0.0,0.948683321475983,,4.05000019073486,0.0,1127.91345214844,0.0,0.0,0.5,1.0,0.0,0.0,46.0090942382812,1.0,338.374053955078,0.0,33.2377510070801,2.0,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,3.04182171821594,3.83396482467651,20.2299995422363,,270.770050048828,0.0745356008410454,2.13429045677185,0.456924378871918,127.01000213623,1.33554911613464,0.0549920089542866,0.086066298186779,0.756193578243256,0.25,,0.427994102239609,0.0745356008410454,7.77446889877319,2.34375,-0.00918847601860762,0.242140486836433,7.33209180831909,0.288675129413605,-0.000699272553902119,0.0286887660622597,1.5,5.66418409347534,,
+InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,2.91117453575134,23.7900009155273,0.0,73.8623504638672,0.0,1.20558726787567,0.642954468727112,2.01999998092651,0.439155042171478,0.11546678841114,0.0,0.0,0.5,0.0,0.0,0.0,46.6180801391602,2.0,-0.000206869022804312,0.0,7.81886053085327,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1H3,1.19526600837708,17.3613338470459,15.9510536193848,95.9700012207031,0.0,1492.07922363281,0.782682538032532,8.56147193908691,0.623981416225433,1066.11999511719,5.96944141387939,1.05155885219574,1.33146333694458,3.79345273971558,0.5,4.0,2.41224527359009,1.50493860244751,48.0001564025879,11.7438020706177,0.0591758377850056,1.51451098918915,38.6269454956055,3.24673223495483,0.220341101288795,0.757214725017548,7.82840251922607,63.0229530334473,0.0,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,0.0,15.897159576416,13.4619693756104,40.5800018310547,1.0,1304.62182617188,0.423495441675186,7.82900428771973,0.94831782579422,1473.0400390625,5.29396677017212,0.551092922687531,0.594517946243286,3.24703359603882,0.5,0.0,2.09905982017517,0.725646257400513,26.6833953857422,10.222222328186,-0.049028966575861,1.38088130950928,28.3249225616455,1.10517168045044,0.109499044716358,0.580627024173737,6.68244552612305,34.0956687927246,0.0,0.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,1.0,4.54816722869873,38.6599998474121,0.0,183.268737792969,0.40824830532074,2.21677231788635,0.850764572620392,183.029998779297,1.76414859294891,0.0988028720021248,0.16666667163372,0.460573554039001,0.400000005960464,1.0,0.179500222206116,0.0745356008410454,8.90892601013184,4.16666650772095,0.0365481041371822,0.0608580633997917,7.43902397155762,0.40824830532074,-0.0186936315149069,0.0,6.0,5.16246128082275,0.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,3.96540641784668,5.09385824203491,0.0,,380.579162597656,0.117851130664349,2.97134375572205,0.843621015548706,268.0,1.83915197849274,0.00121357454918325,0.253933906555176,1.25107300281525,0.400000005960464,,0.713712811470032,0.253933906555176,8.0,3.11111116409302,-0.000278649618849158,0.407100260257721,8.0,0.20412415266037,-4.63812102680095e-05,0.123928338289261,1.79999995231628,7.0,,
+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%2C1H3,0.92028933763504,19.0980911254883,13.6243925094604,,0.0,1420.81787109375,0.64108020067215,8.40971183776855,0.620421767234802,1994.05004882812,6.39900779724121,0.460017919540405,1.04144847393036,4.32777738571167,0.300000011920929,1.0,3.05996179580688,1.39559316635132,26.8723449707031,9.474609375,0.0593535155057907,1.96998369693756,25.9925518035889,1.61520767211914,-0.117039069533348,1.34899568557739,6.09418296813965,39.317195892334,3.0,0.0
+InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.0,12.7102041244507,13.9604425430298,27.9599990844727,0.0,1387.87707519531,0.900179088115692,7.40329027175903,0.832208395004272,1654.03002929688,5.73448991775513,0.221172869205475,1.28525996208191,3.46250462532043,0.5,0.0,2.23682713508606,1.47128522396088,23.079963684082,8.74089527130127,0.165028631687164,1.2901850938797,24.1632976531982,1.67076325416565,-0.158543229103088,0.725323855876923,5.86419773101807,31.9942226409912,0.0,0.0
+InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,0.111111111938953,11.0652961730957,15.3218173980713,,0.0,1594.91943359375,1.00164437294006,8.43720054626465,0.667856812477112,1199.10998535156,6.36074876785278,0.886712074279785,1.94238328933716,4.33819580078125,0.461538463830948,2.0,2.88491129875183,2.34762477874756,49.3350105285645,9.46745586395264,0.29700893163681,1.86367797851562,35.3342971801758,2.25423812866211,-0.28104293346405,0.98779582977295,5.09342575073242,64.8817825317383,0.0,0.0
+InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0,16.3088397979736,18.7400798797607,,0.0,1874.20678710938,1.89100027084351,10.412296295166,0.874317646026611,3166.07006835938,8.65423011779785,0.625993251800537,1.81360375881195,4.82290697097778,0.5,1.0,3.28390169143677,2.34572005271912,35.1778411865234,11.9234399795532,-0.0151806613430381,2.03958749771118,36.5707473754883,3.11484742164612,-0.102268852293491,0.955175757408142,8.06584358215332,49.0339584350586,0.0,0.0
+InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,0.595275402069092,5.9111213684082,11.3666276931763,87.1399993896484,0.0,1220.27478027344,1.05971682071686,6.21756982803345,0.838026881217957,709.090026855469,5.10458946228027,0.669961452484131,1.5284651517868,2.9913158416748,0.444444447755814,2.0,1.79952001571655,1.51105725765228,33.6772689819336,6.40582704544067,-0.213711097836494,1.24403214454651,31.4720516204834,3.42009282112122,0.20729586482048,0.64859277009964,4.76470565795898,45.5094223022461,1.0,0.0
+InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,0.0,4.73167085647583,20.2299995422363,0.0,256.9697265625,0.525750935077667,2.32294201850891,0.768235802650452,214.009994506836,1.77174508571625,0.0844352319836617,0.626202881336212,0.999393343925476,0.5,0.0,0.102062076330185,0.272406101226807,7.77446889877319,2.34375,-0.0126671520993114,0.0,6.33209180831909,1.20710682868958,0.000635935924947262,0.0,2.66666674613953,6.66418409347534,1.0,0.0
+InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,0.0,9.81225776672363,,0.0,1007.70196533203,1.72354829311371,5.78068113327026,0.807887554168701,842.059997558594,5.33920860290527,0.268598765134811,1.90344846248627,2.98600840568542,0.428571432828903,1.0,1.82686865329742,2.20140957832336,22.3421745300293,4.24489784240723,-0.0144954202696681,1.01926302909851,19.0563793182373,2.03544330596924,-0.0335677973926067,0.72777646780014,2.53439998626709,31.883472442627,0.0,0.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,2.4663667678833,15.9185342788696,11.0940160751343,127.449996948242,0.0,1322.07177734375,0.687337934970856,6.34999465942383,,834.070007324219,4.93372344970703,0.730861186981201,1.31305491924286,3.44985365867615,0.5,1.0,2.38159418106079,1.70420050621033,27.4212837219238,6.48148155212402,-0.251307457685471,1.62139940261841,26.6567363739014,1.96120929718018,-0.146527543663979,0.926616668701172,3.16534781455994,48.6331558227539,5.0,0.0
+InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,2.07621812820435,5.67623996734619,8.12933444976807,112.360000610352,0.0,737.714416503906,0.46669140458107,4.05581760406494,0.598522007465363,289.079986572266,3.00028252601624,0.214048847556114,0.9360431432724,2.02767515182495,0.333333343267441,4.0,1.22511601448059,1.07178688049316,20.9523086547852,5.55765581130981,0.0228537023067474,0.715298771858215,19.0445117950439,1.63128232955933,0.0647455826401711,0.334464758634567,3.25,29.4842166900635,1.0,0.0
+InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,2.21041893959045,12.2131633758545,86.7099990844727,0.0,1027.95495605469,2.09599328041077,7.98739242553711,0.870569884777069,1159.05004882812,7.9396915435791,0.284359306097031,3.26287221908569,6.1216926574707,0.5,1.0,5.14186000823975,5.44970560073853,34.4548568725586,7.30246925354004,0.20266580581665,3.25746941566467,34.3120613098145,1.50412690639496,-0.098823457956314,2.11401557922363,6.22222232818604,37.5733680725098,0.0,1.0
+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%29,1.5,17.2312812805176,12.245964050293,107.699996948242,0.0,1611.57250976562,0.790209114551544,7.45955228805542,0.803770959377289,863.070007324219,5.62574052810669,0.330427646636963,1.33779466152191,3.73855066299438,0.5,2.0,2.43786215782166,1.52228581905365,32.9456062316895,7.48611116409302,-0.0595823004841805,1.69425964355469,35.3634338378906,2.38902163505554,-0.00379008566960692,0.939475119113922,4.34567880630493,44.0454406738281,2.0,0.0
+InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,1.0,9.70916080474854,118.25,0.0,666.173950195312,2.26160097122192,7.31228303909302,0.781104624271393,397.070007324219,8.24953651428223,0.478371769189835,4.25147008895874,6.72856330871582,0.428571432828903,0.0,3.07140851020813,3.88547134399414,32.5893135070801,5.61224508285522,0.239044800400734,1.79480946063995,30.6388301849365,1.215451836586,-0.154271006584167,0.954594135284424,4.59183692932129,30.2580890655518,1.0,1.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,1.0,4.20306777954102,63.189998626709,0.0,306.804779052734,0.150000005960464,2.31420826911926,0.73474258184433,114.029998779297,1.55571103096008,0.155081227421761,0.212132036685944,0.956023514270782,0.333333343267441,0.0,0.597213566303253,0.224999994039536,12.847728729248,1.63265311717987,0.0383092723786831,0.150000005960464,8.33452606201172,0.288675129413605,-0.00447946460917592,0.0,0.979591846466064,5.33957052230835,0.0,0.0
+InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,5.81609010696411,8.37831497192383,97.7799987792969,0.0,780.186218261719,0.252519905567169,4.65646553039551,0.717529654502869,690.049987792969,3.07605028152466,0.183363944292068,0.330944657325745,1.8179452419281,0.5,0.0,1.15537774562836,0.378841519355774,16.7999401092529,7.30246925354004,0.137566208839417,0.664107263088226,16.1632976531982,0.901047587394714,-0.115240670740604,0.312156647443771,6.22222232818604,16.1632976531982,0.0,0.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.142857149243355,12.4563493728638,17.6871891021729,52.5999984741211,0.0,1303.87524414062,0.526099443435669,10.8788709640503,0.818536639213562,3839.0400390625,7.40613651275635,0.536209285259247,1.03025674819946,5.05840015411377,0.473684221506119,2.0,2.90082335472107,1.02661406993866,29.0978755950928,18.3673477172852,0.124197535216808,1.89997231960297,26.9925518035889,0.98559856414795,-0.0349373295903206,1.04085147380829,15.7526750564575,32.3209190368652,0.0,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.5,0.0,9.93317699432373,34.1399993896484,0.0,1083.04675292969,0.801852881908417,4.92348861694336,0.488632708787918,14.0799999237061,4.0654501914978,0.229722589254379,2.38675689697266,3.62600493431091,0.333333343267441,2.0,2.02002215385437,3.18857359886169,54.4726943969727,4.24489784240723,-0.0752719342708588,1.01001107692719,25.0318050384521,1.4066948890686,-0.122439339756966,0.458130538463593,2.02040815353394,81.9136734008789,0.0,0.0
+InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,12.3759098052979,12.0406494140625,,2.0,1433.30419921875,0.622893929481506,7.05108213424683,0.832160294055939,805.059997558594,5.33467674255371,0.451294839382172,1.05442190170288,3.74241089820862,0.461538463830948,0.0,2.66912817955017,1.3973867893219,29.7566547393799,7.51300716400146,0.37602636218071,1.86882281303406,28.3329582214355,1.23438096046448,-0.337103575468063,1.11748790740967,4.26035499572754,37.171085357666,1.0,0.0
+InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,0.0,7.58543252944946,11.7239799499512,,0.0,1275.19543457031,2.92533493041992,6.37024402618408,0.756592631340027,336.059997558594,7.12198448181152,0.352139979600906,1.85770428180695,3.06044721603394,0.428571432828903,0.0,2.68509030342102,3.40512537956238,55.3382377624512,4.03292179107666,0.0288239698857069,1.65385806560516,27.4228706359863,2.89213728904724,-0.0950807183980942,0.713439524173737,3.02972650527954,35.6584358215332,0.0,0.0
+InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0,6.11400985717773,13.1371536254883,82.6699981689453,0.0,1049.50805664062,0.891286194324493,7.87600564956665,0.939216792583466,1339.06005859375,5.69394445419312,0.444013297557831,1.48969662189484,3.67634153366089,0.5,1.0,2.59409713745117,2.05764985084534,33.4615631103516,7.69526624679565,0.405420958995819,1.21840238571167,32.4831008911133,1.9415180683136,-0.176020309329033,0.812628924846649,5.47919130325317,42.2247505187988,0.0,1.0
+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%2C1-2H3,0.0,24.5746726989746,19.5999984741211,71.3499984741211,0.0,2124.35913085938,1.20931839942932,11.022518157959,0.897353768348694,2291.09008789062,8.39924049377441,0.858286559581757,1.99712836742401,5.33173513412476,0.5,1.0,3.43300366401672,2.18428802490234,50.2622680664062,13.6930475234985,-0.0672165527939796,2.23324537277222,42.8561096191406,3.35943198204041,0.291839957237244,1.20035684108734,8.77198314666748,69.3166122436523,0.0,0.0
+InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.0,15.2958040237427,15.8266744613647,39.439998626709,0.0,1549.29528808594,1.86685609817505,9.34814643859863,0.422245979309082,2649.03002929688,8.44567012786865,0.443552732467651,2.52641367912292,5.44218969345093,0.466666668653488,,3.73289752006531,2.84829187393188,27.3234062194824,8.34714031219482,0.0590870305895805,2.50396299362183,28.6604595184326,2.38108277320862,-0.121481396257877,1.29267776012421,5.04166650772095,33.988826751709,0.0,
+InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.111111111938953,12.3759098052979,12.2741861343384,,0.0,1641.39990234375,0.62724781036377,7.26495885848999,0.509131252765656,1059.06994628906,5.42807340621948,0.479863971471786,1.26727521419525,3.94584107398987,0.461538463830948,1.0,2.73677349090576,1.64169728755951,31.5311241149902,7.71349859237671,0.343611121177673,1.86054420471191,31.8893566131592,1.35191607475281,-0.302956193685532,1.09915542602539,4.11033010482788,42.4994506835938,1.0,0.0
+InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,0.125,9.17985534667969,8.45307636260986,49.6599998474121,0.0,737.130737304688,0.330037713050842,4.60164880752563,0.836948812007904,394.040008544922,3.02995920181274,0.319087892770767,0.527670443058014,1.84429216384888,0.444444447755814,1.0,1.14014768600464,0.615215361118317,23.6216793060303,5.77777767181396,-0.0744911357760429,0.666793763637543,16.9482917785645,1.01474142074585,0.0461551249027252,0.308752596378326,3.96000003814697,23.2123699188232,1.0,0.0
+InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,6.98857831954956,9.07369136810303,35.8300018310547,2.0,1084.53771972656,0.544305682182312,5.02280521392822,0.827190458774567,601.049987792969,3.87142848968506,0.300049245357513,1.09627652168274,2.75342798233032,0.428571432828903,,1.88050019741058,1.42181015014648,17.7999401092529,4.03292179107666,-0.0100867655128241,1.29223620891571,19.6618518829346,1.29174244403839,0.0310797151178122,0.734294235706329,1.76454293727875,29.8803844451904,,
+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%29,0.0,11.4511032104492,9.85009288787842,,2.0,1016.17602539062,0.481305956840515,5.98763275146484,0.809662818908691,884.030029296875,4.52309703826904,0.181324198842049,0.669819056987762,2.61090803146362,0.444444447755814,0.0,1.80428862571716,0.824690282344818,18.079963684082,5.32544374465942,0.118533045053482,1.12569379806519,19.9971122741699,1.03025674819946,-0.0335477255284786,0.595653831958771,3.26326751708984,23.6618518829346,0.0,0.0
+InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,10.6467142105103,11.9580812454224,29.5400009155273,0.0,1147.6552734375,0.445908010005951,6.71203660964966,0.74418181180954,1138.0400390625,4.28075504302979,0.426489025354385,1.05579257011414,3.04065036773682,0.5,1.0,2.05148530006409,1.60421061515808,27.6216793060303,8.22684288024902,0.0738404244184494,1.33353197574615,21.446569442749,0.885265052318573,-0.0806569904088974,0.709822356700897,4.26666688919067,34.5335540771484,0.0,0.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,7.18844223022461,8.31918334960938,67.8399963378906,0.0,703.625732421875,0.316794484853745,4.39743566513062,0.740087330341339,602.039978027344,2.81415867805481,0.29498416185379,0.435097366571426,1.58411419391632,0.444444447755814,0.0,1.07918167114258,0.557734251022339,16.268913269043,5.77777767181396,-0.0213297419250011,0.628866016864777,15.4948320388794,1.01474142074585,0.0125794867053628,0.280694365501404,3.96000003814697,19.2144832611084,1.0,0.0
+InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,0.5,0.0,5.12324857711792,37.2999992370605,0.0,305.804504394531,1.57687592506409,2.31162428855896,0.535804390907288,58.0400009155273,2.89884972572327,0.310190379619598,0.909124553203583,0.698866784572601,0.333333343267441,1.0,0.0,0.274969905614853,23.9744453430176,1.85185182094574,-0.135374665260315,0.0,10.5676584243774,1.65470051765442,0.0808032751083374,0.0,2.66666674613953,18.392126083374,1.0,0.0
+InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,8.86721420288086,13.4294443130493,54.5699996948242,0.0,1112.42858886719,0.666405558586121,7.35693740844727,0.820995628833771,776.080017089844,4.93237924575806,0.617927670478821,1.1301417350769,3.21914744377136,0.5,1.0,2.32110929489136,1.66108536720276,51.8865509033203,8.44444465637207,0.51184868812561,1.30274033546448,36.5924949645996,1.75390350818634,-0.223836541175842,0.725354433059692,5.37890625,53.6107788085938,0.0,1.0
+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%29,1.42381393909454,3.46139478683472,15.1983518600464,,0.0,1864.58984375,1.09137368202209,9.28671550750732,0.737186312675476,1609.13000488281,7.57227277755737,0.996331989765167,2.41969585418701,5.91994714736938,0.461538463830948,3.0,4.81633806228638,3.93861365318298,43.7022590637207,9.27392292022705,0.681259274482727,2.80532360076904,41.7238388061523,2.52571153640747,-0.659790098667145,1.55746257305145,5.7362961769104,62.2293128967285,1.0,0.0
+InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,1.19526600837708,10.9513111114502,11.599401473999,122.209999084473,0.0,1079.50805664062,0.497386634349823,6.29461050033569,0.942790389060974,1101.06994628906,4.42033433914185,0.692877769470215,0.78269076347351,2.75942301750183,0.454545468091965,2.0,1.68989014625549,0.855425953865051,25.592321395874,9.90397834777832,-0.0141092110425234,1.01620769500732,23.4911079406738,1.48614585399628,0.10906533151865,0.507524609565735,7.19999980926514,31.8435859680176,2.0,0.0
+InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,0.0,3.67106771469116,0.0,0.0,111.527198791504,0.0,2.09583687782288,0.752328038215637,43.0099983215332,1.38873016834259,0.0293095912784338,0.0,0.0,0.5,0.0,0.0,0.0,46.2580909729004,2.0,-0.00281726010143757,0.0,7.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,3.47503423690796,26.9369201660156,29.2009086608887,,0.0,3426.56909179688,2.96679353713989,17.0175914764404,0.797035396099091,8786.1396484375,14.4987983703613,1.57714867591858,4.62308788299561,9.67719078063965,0.368421047925949,2.0,7.09108352661133,6.98407697677612,60.4280853271484,17.6399993896484,-0.0931890979409218,4.05721950531006,59.1438407897949,6.00155115127563,-0.405393540859222,2.88252711296082,11.2753019332886,99.3896560668945,6.0,0.0
+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%2C1-9H3,0.0,17.738374710083,23.7349700927734,,0.0,2360.58813476562,2.27511954307556,13.931923866272,0.864832162857056,6447.02978515625,12.0156393051147,0.380819082260132,3.52833533287048,8.08390712738037,0.476190477609634,1.0,5.55687665939331,4.37460660934448,36.3234062194824,14.0741357803345,0.0370870716869831,3.8485734462738,36.6604614257812,3.30622220039368,-0.0235387235879898,2.95050573348999,9.43638515472412,55.3209190368652,0.0,0.0
+InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,0.0,1.08738040924072,13.5185022354126,,0.0,1016.08941650391,1.45091605186462,8.92898559570312,0.948804259300232,1215.08996582031,7.27747678756714,0.615638494491577,2.24634003639221,5.00952100753784,0.444444447755814,0.0,3.93330073356628,3.47556567192078,40.8942909240723,6.96320009231567,0.52204954624176,1.57692515850067,35.3296318054199,1.83601915836334,-0.417665988206863,1.187131524086,4.56599283218384,45.9042587280273,0.0,1.0
+InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.25,6.87156677246094,5.53414583206177,,0.0,507.647247314453,0.227670907974243,3.1438467502594,0.643462717533112,146.029998779297,2.22256088256836,0.382737040519714,0.488132447004318,1.5522872209549,0.400000005960464,2.0,1.03326463699341,0.624801576137543,13.3234071731567,2.80276823043823,0.191299796104431,0.586029410362244,13.3283681869507,0.743570029735565,-0.194822862744331,0.228284925222397,1.20982992649078,17.6567363739014,0.0,0.0
+InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,0.0,5.8085036277771,10.3129959106445,,0.0,1116.095703125,0.611441671848297,5.80551862716675,0.799538791179657,436.070007324219,4.37234592437744,0.352271318435669,0.887323915958405,2.69405269622803,0.5,0.0,1.92209410667419,1.20024490356445,40.5782127380371,5.55765581130981,0.332010716199875,1.02991676330566,24.1846942901611,1.18384337425232,-0.30659219622612,0.569130718708038,3.49519896507263,36.648365020752,0.0,0.0
+InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,0.0,10.6328945159912,12.9066362380981,,0.0,1432.96850585938,1.86937499046326,7.12531471252441,0.808420419692993,1469.05004882812,6.49678754806519,0.260076344013214,1.84209561347961,3.51350402832031,0.444444447755814,0.0,2.16137981414795,1.96670854091644,29.5671863555908,6.84000015258789,-0.0145787950605154,1.42522156238556,24.4747428894043,2.32824087142944,0.0407898910343647,0.809523463249207,4.4963264465332,33.6162338256836,1.0,0.0
+InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,0.0,5.33041000366211,8.95737648010254,41.8199996948242,0.0,754.083374023438,0.5357546210289,4.45737600326538,0.903273940086365,659.030029296875,3.31319856643677,0.281643688678741,0.984261572360992,2.15657901763916,0.428571432828903,0.0,1.25079143047333,1.09240770339966,15.9089260101318,5.18559551239014,0.203986078500748,0.765044212341309,15.3286466598511,1.1721693277359,-0.0866204723715782,0.35068091750145,3.27272725105286,21.1587371826172,1.0,0.0
+InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,0.0,26.4306735992432,17.54345703125,59.3199996948242,0.0,1948.3681640625,1.041219830513,10.0389051437378,0.863583028316498,2046.05004882812,7.64330530166626,0.534061372280121,1.71170926094055,4.89270734786987,0.5,1.0,3.31338143348694,2.17175650596619,40.3961486816406,12.2963762283325,-0.0447267293930054,2.07508087158203,35.7783813476562,1.87707018852234,0.105105876922607,1.06729102134705,7.25925922393799,53.2761383056641,0.0,0.0
+InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.5,0.0,4.52193832397461,67.3399963378906,0.0,142.643493652344,0.323007196187973,2.65066123008728,0.597420156002045,102.050003051758,1.90004992485046,0.31146028637886,0.189651370048523,0.817658960819244,0.5,1.0,0.495680689811707,0.242444276809692,22.6865749359131,2.34375,0.0410176515579224,0.0,16.836332321167,1.56066012382507,-0.136529713869095,0.0,6.0,11.6083335876465,2.0,1.0
+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%2C1-3H3,0.0,5.48213529586792,14.2630929946899,110.959999084473,0.0,1331.44104003906,2.46305584907532,11.3133029937744,0.905888080596924,1063.06005859375,10.6986331939697,0.288092643022537,3.61812400817871,8.20161628723145,0.454545468091965,0.0,6.32731533050537,5.33788919448853,43.5826110839844,8.22684288024902,0.170600742101669,4.08583784103394,40.3139381408691,1.33502495288849,-0.111669637262821,1.85509049892426,5.68047332763672,44.6661911010742,0.0,1.0
+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%29,2.58640933036804,1.15470051765442,5.24350690841675,116.669998168945,0.0,209.307205200195,0.387556940317154,2.83726859092712,0.817462861537933,199.070007324219,2.0553297996521,0.56227970123291,0.166378632187843,0.753125965595245,0.5,2.0,0.4094018638134,0.137022063136101,19.8827476501465,4.0,-0.163007602095604,0.181055873632431,18.8811492919922,1.96890842914581,0.321017652750015,0.0934911370277405,9.14285755157471,11.3461694717407,3.0,1.0
+InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.200000002980232,5.85380077362061,7.62647819519043,40.4599990844727,0.0,678.994995117188,1.46125411987305,3.93524742126465,0.74470067024231,544.02001953125,3.95145201683044,0.108915656805038,1.32165634632111,1.78814971446991,0.400000005960464,0.0,1.12474882602692,1.55267477035522,13.5489377975464,3.3950617313385,-0.00136778992600739,0.644570469856262,12.6641836166382,2.00825381278992,0.0017636037664488,0.211075142025948,2.49307489395142,17.6604595184326,2.0,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.5,5.85380077362061,5.65046167373657,86.1800003051758,0.0,481.759552001953,0.281375914812088,2.90413928031921,0.524643778800964,214.050003051758,2.07536292076111,0.0961242616176605,0.43682649731636,1.25118947029114,0.400000005960464,2.0,0.718813240528107,0.44450169801712,13.6289024353027,3.59999990463257,-0.0179443098604679,0.427555739879608,12.6054878234863,0.993793487548828,-0.0474402830004692,0.120613142848015,2.21453285217285,16.6854667663574,0.0,0.0
+InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.5,11.1876850128174,10.9784440994263,51.75,0.0,1345.64794921875,0.8663010597229,6.47629547119141,0.692255258560181,423.059997558594,5.18718290328979,0.29605770111084,1.26994800567627,3.33471846580505,0.454545468091965,2.0,2.04089665412903,1.31172931194305,41.8766670227051,5.96982145309448,0.0960194766521454,1.48363316059113,32.5745506286621,1.97628879547119,-0.0200872048735619,0.844115853309631,3.99583768844604,42.8070106506348,0.0,0.0
+InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,10.3923044204712,0.0,0.0,704.031494140625,0.0,6.0,,1258.01000976562,3.46410155296326,0.0,0.0,2.0,0.999000012874603,0.0,1.15470051765442,0.0,115.686866760254,16.0555553436279,0.0,0.666666686534882,18.0,0.0,0.0,0.0,14.222222328186,9.0,0.0,0.0
+InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.0,10.0454368591309,13.1090250015259,,0.0,1370.97106933594,1.58112061023712,7.8144884109497,0.952272951602936,1924.02001953125,7.06445741653442,0.332660377025604,3.44332981109619,5.44647932052612,0.5,0.0,3.76619219779968,4.40237998962402,21.5489387512207,5.32525968551636,-0.1067750826478,2.85960912704468,23.3283672332764,2.24775695800781,0.132175609469414,1.70617842674255,2.60302448272705,34.0991134643555,0.0,0.0
+InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,0.0,10.4639129638672,121.26000213623,0.0,1310.77294921875,1.02779829502106,5.64440631866455,0.642891108989716,397.059997558594,5.23244476318359,0.177577093243599,2.79835605621338,4.20304012298584,0.428571432828903,0.0,1.94427692890167,2.04103374481201,37.2309875488281,5.61224508285522,0.0841490626335144,1.28772461414337,24.8040046691895,1.13807117938995,0.00510031124576926,0.840137720108032,5.32544374465942,42.8407173156738,0.0,0.0
+InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.0,5.60977554321289,10.4045896530151,45.060001373291,0.0,921.848571777344,0.677049815654755,5.07540988922119,0.826129913330078,916.039978027344,3.90834641456604,0.361986547708511,1.09283721446991,2.31221318244934,0.444444447755814,0.0,1.83155691623688,1.8691246509552,18.268913269043,6.07438039779663,0.221973538398743,0.696482062339783,17.8272018432617,1.40864825248718,-0.104654677212238,0.450664043426514,3.76923084259033,25.4913864135742,1.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,1.30139529705048,6.83080291748047,6.42857313156128,97.4599990844727,0.0,555.133056640625,0.312949061393738,3.29319500923157,0.71807724237442,205.059997558594,2.33381581306458,0.273471415042877,0.551549732685089,1.4763765335083,0.428571432828903,3.0,0.858450591564178,0.561210513114929,16.8178520202637,4.48148155212402,0.0233176965266466,0.466823786497116,15.1034860610962,1.20511829853058,-0.0592423751950264,0.211075484752655,2.72108840942383,21.4876613616943,1.0,0.0
+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%2C9H2,0.0,11.8114175796509,12.2526407241821,,0.0,1304.86437988281,0.677426218986511,7.06551456451416,0.871705710887909,1102.05004882812,5.35523653030396,0.386661142110825,1.22619640827179,3.65130186080933,0.444444447755814,0.0,2.66158413887024,1.72813856601715,35.9199523925781,7.69526624679565,0.0162620153278112,1.52466058731079,25.3985843658447,1.03125095367432,0.082661084830761,1.00441408157349,4.5,35.6408004760742,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,4.27983808517456,0.0,0.0,265.990264892578,0.0577350258827209,2.31988120079041,0.386309921741486,140.039993286133,1.38356494903564,0.147481873631477,0.0977283865213394,0.839112281799316,0.400000005960464,1.0,0.471429884433746,0.0966604053974152,10.2689142227173,3.11111116409302,-0.0484479926526546,0.268005818128586,9.96519756317139,0.20412415266037,0.0549362823367119,0.0486815720796585,1.79999995231628,8.9372091293335,0.0,0.0
+InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.5,10.127366065979,6.80516195297241,34.1399993896484,0.0,698.903930664062,0.257319629192352,3.91012239456177,0.836698830127716,285.029998779297,2.75538396835327,0.0570435300469398,0.584611296653748,1.96331775188446,0.5,2.0,1.3675183057785,0.79638934135437,14.9089260101318,4.02216053009033,-0.0162229556590319,0.900191307067871,15.2731170654297,0.772165536880493,-0.0115078771486878,0.399133712053299,1.91999995708466,20.8269233703613,0.0,0.0
+InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.0,5.75657844543457,8.47770118713379,,0.0,898.305236816406,0.301312297582626,4.9884729385376,0.879399299621582,415.059997558594,3.46341633796692,0.257276147603989,0.419836312532425,2.16759896278381,0.444444447755814,0.0,1.3986439704895,0.503469109535217,23.3421745300293,5.91499996185303,0.0412155240774155,0.644287526607513,21.3062553405762,0.696923434734344,0.0456386096775532,0.269269406795502,3.81096410751343,18.7186870574951,1.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,9.80336093902588,0.0,0.0,1112.02917480469,0.85042005777359,4.90168046951294,0.374617755413055,12.0600004196167,4.15168046951294,0.189304560422897,2.77899146080017,4.0044116973877,0.200000002980232,0.0,2.00220584869385,3.65978360176086,58.2765197753906,3.3950617313385,-0.0946522802114487,1.00110292434692,23.7104244232178,1.15470051765442,-0.0473261401057243,0.45367643237114,1.5625,90.6973724365234,0.0,0.0
+InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,1.42381393909454,9.16432857513428,15.658763885498,154.190002441406,2.0,1746.84399414062,0.827982544898987,8.6140718460083,0.833206951618195,1006.15997314453,6.05782175064087,1.45464694499969,1.39180076122284,3.87954211235046,0.5,3.0,2.63299870491028,1.88547956943512,49.9971656799316,12.4592590332031,0.988088190555573,1.57254135608673,47.0432205200195,3.25765705108643,-0.931849837303162,0.821957111358643,8.6982250213623,65.1478652954102,1.0,0.0
+InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,18.8104515075684,17.4452991485596,59.3199996948242,0.0,1809.13952636719,1.72739160060883,9.79046726226807,0.925059080123901,1774.07995605469,8.17801570892334,0.813556492328644,2.65281128883362,5.42592525482178,0.5,1.0,3.28058481216431,2.64596772193909,45.9022827148438,10.5081214904785,-0.0640037804841995,2.18721675872803,38.523738861084,3.6721932888031,0.162132665514946,1.15254080295563,6.53333330154419,64.0767974853516,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,5.65685415267944,5.57718801498413,0.0,0.0,452.600219726562,0.377964466810226,2.95526051521301,0.551614582538605,88.0199966430664,2.30930733680725,0.0509229935705662,0.436435788869858,1.30749583244324,0.400000005960464,0.0,0.681525647640228,0.344206035137177,23.4255065917969,2.51999998092651,-0.00233003846369684,0.59917026758194,11.9034748077393,0.577350258827209,-0.00136178592219949,0.125988155603409,1.79999995231628,14.8069496154785,0.0,0.0
+InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.5,6.03235626220703,9.89744091033936,46.5299987792969,0.0,930.577270507812,0.720471560955048,5.08912324905396,0.910674154758453,274.059997558594,4.01665639877319,0.447163045406342,1.36522090435028,2.64384078979492,0.5,1.0,1.41685914993286,1.24924266338348,40.4616661071777,5.36507940292358,-0.194338232278824,1.00280737876892,22.1835803985596,1.44280898571014,0.164240017533302,0.445324182510376,3.5,46.2324714660645,1.0,0.0
+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%2C1-2H3,0.0,17.6330165863037,15.0645732879639,,2.0,1497.61169433594,0.672832727432251,8.46217250823975,0.640739023685455,1375.06994628906,5.86330652236938,0.740772068500519,1.03859579563141,3.6948127746582,0.470588237047195,1.0,2.40124607086182,1.22557258605957,37.5306053161621,9.97229957580566,-0.152308851480484,1.60073208808899,32.9411239624023,1.7057853937149,0.277015149593353,0.746604859828949,5.99728393554688,47.8535308837891,0.0,0.0
+InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,3.04182171821594,4.69023466110229,26.0200004577637,0.0,327.382263183594,0.16666667163372,3.14982986450195,0.350457340478897,358.010009765625,2.39809012413025,0.0269772820174694,0.235702261328697,1.64982986450195,0.25,0.0,1.13416683673859,0.25,7.35998821258545,2.34375,-0.00447217142209411,0.779039084911346,7.16618537902832,0.288675129413605,-0.000343292398611084,0.117851130664349,1.5,5.33237028121948,0.0,0.0
+InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,1.5,5.85380077362061,7.84846973419189,110.029998779297,0.0,789.323608398438,0.565622448921204,4.43060493469238,0.950120508670807,394.070007324219,3.26190948486328,0.298336118459702,0.610434114933014,1.67259275913239,0.5,2.0,1.00856387615204,0.623062372207642,23.9456043243408,4.67999982833862,0.0752434656023979,0.623534619808197,25.1114349365234,2.25170421600342,0.0536388121545315,0.313660830259323,4.3878116607666,20.8252925872803,1.0,0.0
+InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.142857149243355,8.59655952453613,7.9423942565918,52.5999984741211,0.0,627.04638671875,0.25,3.9543604850769,0.725852787494659,394.040008544922,2.56051349639893,0.560497939586639,0.50809121131897,1.72709548473358,0.444444447755814,2.0,0.978095650672913,0.528737425804138,17.0978755950928,5.77777767181396,0.200271517038345,0.57672393321991,15.9925518035889,0.804737865924835,-0.0743746683001518,0.270205736160278,3.27272725105286,22.3209190368652,0.0,0.0
+InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,2.19557762145996,14.4383792877197,14.9818801879883,118.480003356934,0.0,1668.76000976562,1.25786304473877,8.51706409454346,0.865398168563843,765.130004882812,6.66270399093628,0.753110826015472,1.48486232757568,3.72386336326599,0.461538463830948,4.0,2.46102857589722,1.75102126598358,51.7134284973145,9.42768573760986,0.121464982628822,1.58153247833252,44.0287208557129,4.51871728897095,-0.0368135124444962,0.81821471452713,7.038733959198,62.3683853149414,1.0,0.0
+InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.0,18.0246696472168,16.8516178131104,27.6900005340576,0.0,1737.19714355469,1.36241543292999,9.69602966308594,0.438077092170715,2608.03002929688,7.39659214019775,0.433087289333344,1.82908844947815,4.55578422546387,0.5,0.0,2.99976396560669,2.1013240814209,30.3234062194824,11.4075002670288,-0.0238341130316257,1.84432637691498,31.9925518035889,2.01131105422974,0.0377779640257359,1.02273321151733,7.33506965637207,42.6530113220215,0.0,0.0
+InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.5,5.11154460906982,7.26354789733887,60.1599998474121,0.0,671.283203125,0.511299014091492,3.66602420806885,0.563085198402405,124.059997558594,2.89460110664368,0.135993793606758,0.94173264503479,1.90005350112915,0.333333343267441,2.0,1.15187275409698,1.09986865520477,29.6944217681885,3.80622839927673,-0.0212455000728369,0.591205477714539,17.3427772521973,1.16385459899902,-0.033577099442482,0.284130305051804,2.25,31.6846027374268,0.0,0.0
+InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.0,11.0710687637329,12.99001121521,,1.0,1287.078125,0.67165869474411,7.1244912147522,0.745176017284393,1605.0400390625,5.26084232330322,0.400459736585617,0.956827700138092,3.32289505004883,0.454545468091965,0.0,2.08745241165161,1.01747334003448,22.8544330596924,9.20918369293213,0.0625398606061935,1.49697196483612,23.9936656951904,1.14982986450195,0.0527611821889877,0.818955838680267,5.9504132270813,29.1874694824219,0.0,0.0
+InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,2.08110690116882,23.7900009155273,0.0,47.3094863891602,0.0,0.790553510189056,0.735866904258728,2.01999998092651,0.253546267747879,0.127181217074394,0.0,0.0,0.5,0.0,0.0,0.0,11.0727415084839,2.0,0.00706765288487077,0.0,4.11792278289795,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C11H2,0.0,14.4207906723022,12.1555290222168,,3.0,1149.76879882812,0.98254805803299,8.24893474578857,,876.059997558594,7.12454414367676,0.344862997531891,2.27472257614136,5.94784021377563,0.5,0.0,4.53839540481567,3.15866279602051,29.5519638061523,7.51300716400146,0.0073405560106039,3.46967554092407,29.3695545196533,1.25089049339294,0.00651648081839085,2.2895667552948,4.26035499572754,39.2444381713867,0.0,0.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,3.96540641784668,4.67120838165283,0.0,0.0,387.989349365234,0.096225045621395,2.60760712623596,0.864959955215454,200.0,1.6148077249527,0.0,0.179152488708496,1.03527474403381,0.400000005960464,0.0,0.589121699333191,0.174792468547821,8.0,3.11111116409302,0.0,0.335167527198792,8.0,0.20412415266037,0.0,0.0823979601264,1.79999995231628,7.0,0.0,0.0
+InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.200000002980232,14.2187824249268,13.5734367370605,46.6100006103516,0.0,1353.05261230469,0.462558060884476,7.7458233833313,0.552558720111847,1429.05004882812,4.81777048110962,0.542907118797302,1.15230226516724,3.47140550613403,0.444444447755814,2.0,2.40588784217834,1.76410114765167,31.3961486816406,9.90397834777832,-0.0641415268182755,1.60089433193207,24.7786617279053,1.10490465164185,0.222382694482803,0.910751640796661,5.28979587554932,40.1422080993652,0.0,0.0
+InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0,0.0,3.01016235351562,46.3300018310547,0.0,117.620849609375,0.149071201682091,1.19931364059448,0.757214188575745,80.0299987792969,0.770878255367279,0.195165738463402,0.0608580633997917,0.166267320513725,0.333333343267441,1.0,0.0,0.0,6.49444532394409,2.25,0.0570457205176353,0.0,5.02445030212402,0.40824830532074,-0.023993007838726,0.0,4.0,2.88555788993835,0.0,0.0
+InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,6.4474196434021,9.74972629547119,45.060001373291,0.0,867.3154296875,0.53787088394165,4.80439043045044,0.8033367395401,415.059997558594,3.50465774536133,0.352709263563156,1.11230373382568,2.42682385444641,0.444444447755814,0.0,1.11445260047913,0.889656066894531,32.6944198608398,5.91499996185303,-0.0297609008848667,0.699345469474792,20.7858657836914,1.14693319797516,0.108924016356468,0.341015696525574,3.81096410751343,38.1765632629395,1.0,0.0
+InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,6.83080291748047,7.87793493270874,20.2299995422363,0.0,642.672729492188,0.863500475883484,4.78990936279297,0.730384647846222,851.010009765625,4.39344358444214,0.0752622708678246,1.52066850662231,2.98719000816345,0.5,0.0,2.15188241004944,1.88056206703186,11.7744693756104,3.59999990463257,-0.0120851658284664,1.3444105386734,11.3320922851562,0.993793487548828,-0.00141777843236923,0.915320217609406,2.21453285217285,14.9962759017944,1.0,0.0
+InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,3.48040437698364,13.6315879821777,82.4800033569336,1.0,1099.60949707031,1.41261446475983,8.70742702484131,0.628029227256775,535.090026855469,7.02948188781738,0.571382164955139,2.22813415527344,4.97243309020996,0.444444447755814,0.0,3.59452939033508,3.04332137107849,55.5998229980469,6.96320009231567,0.329808801412582,1.83714950084686,38.3745613098145,1.80055010318756,-0.25175353884697,1.00972270965576,4.56599283218384,63.9124336242676,0.0,1.0
+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%29,0.0,13.9592924118042,12.6327209472656,41.8199996948242,0.0,1224.83715820312,0.706757128238678,6.98101139068604,0.676620900630951,1094.06005859375,5.14271450042725,0.534758746623993,0.927522778511047,2.89777374267578,0.454545468091965,0.0,2.00633978843689,1.21761894226074,29.4150581359863,8.39273357391357,0.0860730707645416,1.20643925666809,27.0740013122559,2.67215824127197,0.00443347822874784,0.56406170129776,5.78566741943359,38.8159103393555,1.0,0.0
+InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.25,12.8046846389771,11.2339496612549,61.689998626709,0.0,1115.69921875,0.539568066596985,6.13524007797241,0.81308901309967,541.070007324219,4.40555047988892,0.466754287481308,0.82417219877243,2.74128437042236,0.5,1.0,1.67415964603424,0.906366407871246,33.9857559204102,8.0222225189209,0.21894645690918,1.02911341190338,26.4442329406738,1.59969234466553,-0.349236398935318,0.438368439674377,5.0,40.0517578125,1.0,0.0
+InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,0.94494080543518,11.5337657928467,,0.0,1134.984375,1.55484712123871,6.87216854095459,0.560673654079437,1281.06005859375,5.66419172286987,0.328258574008942,1.01815342903137,2.72152900695801,0.375,0.0,1.92604613304138,1.47036910057068,23.9276924133301,6.07438039779663,0.381152480840683,1.23251724243164,21.0014228820801,2.17303252220154,-0.371913105249405,0.858242869377136,5.26446294784546,24.499979019165,0.0,0.0
+InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,0.200000002980232,8.05601978302002,12.5967149734497,55.8400001525879,0.0,1216.58874511719,0.65088826417923,6.38655233383179,0.754986226558685,1301.05004882812,4.63630247116089,0.675135433673859,1.35819792747498,3.14649605751038,0.5,2.0,2.18896913528442,2.019127368927,23.4578647613525,8.44444465637207,-0.046521820127964,1.27129185199738,22.4911079406738,1.35748136043549,0.33311465382576,0.611510455608368,4.4963264465332,36.760066986084,0.0,0.0
+InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0,6.45510816574097,9.58385372161865,57.4199981689453,0.0,782.190612792969,0.44160071015358,4.75847434997559,0.865693688392639,721.049987792969,3.31377935409546,0.436180055141449,0.40736648440361,1.65579080581665,0.5,0.0,0.96049278974533,0.394677221775055,18.6289024353027,7.34999990463257,0.294630765914917,0.639119148254395,18.1595726013184,1.10517168045044,-0.179339334368706,0.280723690986633,5.77777767181396,20.6575717926025,1.0,0.0
+InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,0.0,5.85380077362061,12.2618455886841,57.3699989318848,0.0,977.977600097656,1.76937770843506,6.32492589950562,0.913034319877625,1063.06005859375,5.79555225372314,0.505683839321136,2.02742528915405,3.19294619560242,0.444444447755814,1.0,1.76651644706726,2.00426173210144,34.0465621948242,5.96982145309448,0.417936623096466,1.22604632377625,30.0952663421631,2.83950853347778,-0.203292697668076,0.592036783695221,4.26666688919067,40.314338684082,0.0,1.0
+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%2C13H2,0.0,12.8416290283203,14.2600069046021,,0.0,1720.64086914062,0.928746819496155,8.49998664855957,0.806120038032532,1657.05004882812,6.5637903213501,0.294212251901627,1.75826609134674,4.73718118667603,0.454545468091965,0.0,3.21455359458923,2.29368257522583,33.1527061462402,9.08734703063965,-0.0021117920987308,2.22136640548706,29.308837890625,1.45105040073395,-0.0507647804915905,1.28171324729919,5.01925945281982,39.2329559326172,0.0,0.0
+InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,11.9529457092285,14.9741163253784,,0.0,1229.59497070312,0.321975260972977,8.99367046356201,0.786711990833282,2473.05004882812,5.85506391525269,0.837394177913666,0.736499011516571,3.85796165466309,0.5,0.0,2.53094530105591,1.02304577827454,27.8723449707031,12.3688888549805,-0.0902837142348289,1.64000129699707,28.3209190368652,0.666666686534882,0.398305952548981,0.97466778755188,7.42439746856689,32.8735809326172,0.0,0.0
+InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,7.57937431335449,8.60137176513672,32.5900001525879,0.0,780.319885253906,0.472573101520538,4.60340785980225,0.792359530925751,328.040008544922,3.29439663887024,0.186987280845642,0.960093557834625,2.21659779548645,0.5,,1.07499957084656,0.797893106937408,29.559965133667,5.02422142028809,-0.00109663745388389,0.706988573074341,17.5679378509521,0.964203774929047,-0.022501839324832,0.341370403766632,3.32409977912903,32.6824417114258,,
+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%2C1-3H3,0.0,15.8731393814087,15.9872226715088,69.4800033569336,0.0,1548.13269042969,0.684409618377686,8.39499950408936,0.787513077259064,1589.08996582031,5.7998948097229,0.818706035614014,1.31620895862579,3.86300849914551,0.5,1.0,2.43346571922302,1.49905526638031,37.3239860534668,12.1427717208862,-0.061580378562212,1.55989801883698,34.8451194763184,2.58726644515991,0.0359046123921871,0.764832019805908,7.57119989395142,52.4173965454102,0.0,0.0
+InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0,5.19102096557617,9.95490550994873,,0.0,874.467224121094,0.433186739683151,5.9418625831604,0.678917706012726,1234.0400390625,4.15121936798096,0.266136974096298,0.963741898536682,2.90400981903076,0.5,0.0,1.98200595378876,1.29813599586487,16.8544330596924,6.55401659011841,0.186295419931412,1.24642074108124,16.3292026519775,0.811611413955688,-0.198853492736816,0.787663698196411,3.81096410751343,22.3257579803467,1.0,0.0
+InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,0.0,16.7507877349854,171.320007324219,0.0,1357.98132324219,4.38178062438965,14.4787397384644,0.871850490570068,1258.09997558594,15.9270429611206,0.595385253429413,6.58407163619995,13.5658483505249,0.5,0.0,13.7110996246338,11.3550128936768,57.9097175598145,9.83364868164062,0.397346585988998,11.2262506484985,55.9487342834473,1.85355341434479,-0.366467952728271,12.0262660980225,8.0,61.4398422241211,0.0,2.0
+InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,0.0,2.17637634277344,12.8436946868896,45.6100006103516,0.0,1268.05029296875,1.22461128234863,7.03632116317749,0.617204785346985,721.059997558594,6.14688587188721,0.303102254867554,2.4761700630188,3.87249732017517,0.5,1.0,2.69311714172363,3.21433639526367,46.4004707336426,7.34999990463257,0.101045526564121,1.10713028907776,25.0254306793213,1.58251559734344,-0.0436875633895397,0.616293370723724,5.77777767181396,53.3813018798828,0.0,0.0
+InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0,12.4174356460571,11.675443649292,,4.0,1337.90588378906,0.571664392948151,6.58302116394043,0.802960276603699,520.059997558594,4.8213062286377,0.205220639705658,1.19823515415192,3.36758232116699,0.454545468091965,0.0,2.1705105304718,1.44020092487335,36.8654594421387,6.84000015258789,-0.0761639997363091,1.30794787406921,27.2881927490234,1.07690334320068,-0.050009161233902,0.587034225463867,3.44250011444092,45.4246215820312,0.0,0.0
+InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,3.1143274307251,5.60793161392212,13.5449914932251,140.059997558594,0.0,1601.95385742188,1.35506510734558,7.52378988265991,0.88200318813324,1175.10998535156,6.34162855148315,0.37146258354187,2.14605331420898,3.63772749900818,0.5,6.0,2.70903849601746,2.999183177948,35.2145195007324,7.92000007629395,-0.0313447676599026,1.62452936172485,34.9408378601074,3.33808398246765,0.0448005571961403,0.939735293388367,4.9886622428894,48.3741340637207,0.0,0.0
+InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,0.0,16.5227203369141,16.1278419494629,35.5299987792969,0.0,1666.56994628906,1.76344215869904,9.14603614807129,0.831699430942535,1654.05004882812,7.95922899246216,0.444388508796692,2.27008318901062,4.81392240524292,0.466666668653488,1.0,3.14340925216675,2.46572494506836,43.7489128112793,9.0,0.089429996907711,2.2006471157074,33.5639343261719,2.38108277320862,-0.0248885825276375,1.0022120475769,5.51770114898682,41.5564880371094,0.0,
+InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.0,6.61037969589233,13.8732557296753,,0.0,1471.42553710938,2.06355404853821,7.83930349349976,0.718470692634583,1884.05004882812,7.28543949127197,0.268169939517975,3.23851037025452,4.57131814956665,0.454545468091965,0.0,2.66143131256104,3.0693359375,30.5671863555908,7.05078125,-0.0216099880635738,1.82313895225525,25.4747428894043,2.67547678947449,0.0330466330051422,1.1090407371521,4.73338222503662,35.4500503540039,1.0,0.0
+InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.0,8.03965854644775,11.7990818023682,,0.0,1334.40026855469,0.781547605991364,6.8778018951416,0.569624960422516,954.070007324219,5.35858964920044,0.556942045688629,1.46335124969482,3.77241659164429,0.444444447755814,0.0,2.91507625579834,2.32610321044922,37.0544090270996,5.78000020980835,-0.036921925842762,1.63957619667053,27.4227561950684,1.45614206790924,0.112313844263554,1.09604012966156,2.88000011444092,39.6925430297852,0.0,0.0
+InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.5,5.85380077362061,11.2868919372559,103.730003356934,0.0,796.617309570312,1.22706735134125,7.13374519348145,0.928123116493225,569.080017089844,6.25799083709717,0.470208436250687,2.21410799026489,4.47626686096191,0.444444447755814,2.0,2.09586048126221,2.25105738639832,33.0105018615723,6.25,0.348315328359604,1.16360104084015,32.4600944519043,1.83601915836334,-0.233015611767769,0.720294833183289,4.0,37.6506958007812,0.0,1.0
+InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,5.72054958343506,10.1073045730591,45.6100006103516,0.0,964.311828613281,0.332189947366714,6.71126556396484,0.93126654624939,1043.03002929688,4.99203586578369,0.206883445382118,0.930532336235046,3.62861251831055,0.5,1.0,2.82641243934631,1.62101149559021,21.2622108459473,6.47750854492188,0.13592617213726,1.89902973175049,18.1702175140381,0.538451671600342,-0.0589711889624596,0.932142496109009,3.59183669090271,22.8344020843506,0.0,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,4.80909824371338,0.0,0.0,228.361831665039,1.4578629732132,2.4432008266449,0.486965835094452,4.03000020980835,3.31373596191406,0.129209727048874,0.0,0.0,0.5,0.0,0.0,0.0,62.6835975646973,1.33333337306976,0.031750425696373,0.0,12.5561504364014,0.577350258827209,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0,3.30192732810974,8.2148380279541,,1.0,797.747131347656,1.90415191650391,4.20901727676392,0.609668731689453,86.0500030517578,4.51179122924805,0.240633562207222,1.43480038642883,1.79692077636719,0.400000005960464,0.0,1.04569065570831,1.4123170375824,42.2110023498535,3.1640625,-0.0379353202879429,0.757674813270569,19.1393203735352,1.7990380525589,0.115531235933304,0.24280709028244,2.5,30.2516899108887,0.0,0.0
+InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.16666667163372,0.0,15.0960817337036,159.699996948242,0.0,1341.61596679688,1.16998076438904,8.74017906188965,0.730424046516418,1024.10998535156,6.67671966552734,0.605052053928375,1.66264796257019,3.97332954406738,0.5,2.0,1.43757474422455,1.13448333740234,43.9210891723633,11.5520000457764,0.20611684024334,0.721085786819458,34.3384819030762,1.52015936374664,-0.0712106227874756,0.427973181009293,9.58579921722412,46.1549682617188,0.0,0.0
+InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.25,5.55315780639648,6.07311105728149,46.5299987792969,0.0,471.500305175781,0.17838516831398,3.11745357513428,0.819393336772919,251.029998779297,2.00873064994812,0.340864390134811,0.367900490760803,1.30935895442963,0.5,1.0,0.756208419799805,0.404318660497665,13.3234071731567,4.13265323638916,0.106573946774006,0.424472123384476,12.3283681869507,0.607487261295319,-0.161003842949867,0.131597489118576,2.21453285217285,16.6567363739014,1.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.97903060913086,0.0,0.0,177.885971069336,0.841697573661804,1.96396100521088,0.623574137687683,4.03000020980835,2.22692251205444,0.146240457892418,0.0,0.0,0.5,0.0,0.0,0.0,27.1382598876953,1.33333337306976,0.0365601144731045,0.0,8.85521221160889,0.577350258827209,0.0,0.0,,0.0,0.0,0.0
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.5,7.8993673324585,11.0421352386475,106.349998474121,2.0,1372.60510253906,0.870458662509918,6.40692186355591,0.603884935379028,814.070007324219,5.09433889389038,0.347420930862427,1.23224484920502,3.15368890762329,0.5,2.0,2.12812280654907,1.48014712333679,28.1166439056396,6.18549346923828,0.152023047208786,1.27753162384033,29.893159866333,2.26496386528015,-0.183246836066246,0.815415441989899,4.23140478134155,37.8885307312012,0.0,0.0
+InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.16666667163372,4.05879878997803,15.4648294448853,,1.0,1735.22204589844,1.16746771335602,9.48825645446777,0.916435837745667,1081.09997558594,7.01187181472778,0.857136726379395,1.84358870983124,4.34520292282104,0.5,2.0,3.13783168792725,2.78801798820496,46.6746520996094,9.27392292022705,-0.0663617625832558,2.4225537776947,35.5846214294434,3.19125032424927,0.26993465423584,1.64914071559906,5.48960304260254,59.3024444580078,0.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,10.2674617767334,0.0,0.0,1161.49096679688,1.30930733680725,5.92792224884033,0.531505107879639,192.059997558594,5.69027423858643,0.298728197813034,4.48108768463135,5.8567099571228,0.200000002980232,0.0,3.38137316703796,6.42127370834351,58.2765197753906,3.3950617313385,-0.149364098906517,1.95223665237427,23.7104244232178,1.15470051765442,-0.0746820494532585,0.998824298381805,1.5625,90.6973724365234,0.0,0.0
+InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.25,14.9977378845215,14.6855134963989,,0.0,1824.99157714844,0.988576531410217,9.33859729766846,0.75868558883667,1610.06005859375,7.71669626235962,0.37355563044548,2.31317949295044,6.12692928314209,0.461538463830948,1.0,4.58054256439209,3.3968391418457,39.1094207763672,7.92000007629395,0.294597148895264,3.05255317687988,31.7864189147949,1.5705144405365,-0.258606433868408,1.60999727249146,4.15879011154175,48.5722770690918,1.0,0.0
+InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.25,2.2941734790802,7.7986364364624,110.559997558594,0.0,519.741088867188,0.150623053312302,3.67940449714661,0.839513659477234,347.070007324219,1.9440233707428,0.561537504196167,0.224165916442871,1.00571620464325,0.444444447755814,0.0,0.526973247528076,0.223265647888184,17.7633590698242,8.31999969482422,0.0140708051621914,0.200148522853851,15.5468530654907,0.6910440325737,-0.213020637631416,0.0807488411664963,6.1875,19.9307346343994,2.0,0.0
+InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.0,0.0,1.8224618434906,40.4599990844727,0.0,43.9687728881836,0.0,1.07735025882721,0.484119236469269,43.0099983215332,0.61237245798111,0.181732878088951,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.222222223877907,0.0,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0,0.0,10.2603712081909,,0.0,905.2041015625,0.791864573955536,5.5050163269043,0.877278625965118,879.059997558594,4.35557508468628,0.357147037982941,0.606863439083099,1.75650143623352,0.5,0.0,1.32265496253967,0.84347414970398,24.5126934051514,5.91499996185303,0.350153028964996,0.715730845928192,18.6135902404785,1.51341998577118,-0.387172669172287,0.528456151485443,5.03999996185303,22.7315120697021,0.0,0.0
+InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,18.8104515075684,18.6054344177246,59.3199996948242,0.0,1971.08813476562,2.54304909706116,10.3705348968506,0.807654798030853,1645.06005859375,9.9875831604004,0.536445260047913,2.83225297927856,5.32317113876343,0.466666668653488,1.0,3.59800577163696,3.18116474151611,117.199577331543,9.87128162384033,-0.00556599581614137,2.79886937141418,43.1319961547852,2.51029205322266,0.081038810312748,1.34226477146149,5.79561042785645,54.6780128479004,0.0,0.0
+InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,1.44224953651428,7.89949941635132,13.0916547775269,97.5400009155273,0.0,1269.35473632812,0.641170024871826,7.13075828552246,0.84149295091629,1129.10998535156,5.05316877365112,0.491315126419067,1.29876804351807,3.28121733665466,0.444444447755814,4.0,2.40479063987732,1.8911052942276,33.0439605712891,9.08734703063965,0.0322883389890194,1.59360158443451,28.9563312530518,2.86796498298645,-0.0117731476202607,0.937587320804596,5.25,50.0554466247559,0.0,0.0
+InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,0.25,8.50282955169678,12.8878450393677,,0.0,1300.15625,2.5055718421936,9.56334209442139,0.823709487915039,682.080017089844,10.1479082107544,0.626493692398071,4.90544033050537,8.28730201721191,0.444444447755814,2.0,4.34345674514771,4.91610479354858,40.3637847900391,6.18549346923828,0.44041919708252,2.91153860092163,40.1371078491211,1.71992516517639,-0.508147478103638,2.15002489089966,3.02958583831787,49.0133743286133,0.0,1.0
+InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,5.65685415267944,4.33396482467651,46.25,0.0,339.597503662109,0.17076064646244,2.33364915847778,0.675031125545502,169.020004272461,1.5915322303772,0.0707517489790916,0.197177410125732,0.893088161945343,0.400000005960464,0.0,0.474321842193604,0.155508920550346,9.13445663452148,2.51999998092651,-0.00484593026340008,0.308288514614105,8.49827766418457,0.577350258827209,-0.00194008101243526,0.0569202154874802,1.79999995231628,7.99655437469482,1.0,0.0
+InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,0.200000002980232,8.82600879669189,10.6768608093262,,0.0,1234.04528808594,0.646127700805664,6.26085758209229,0.717501103878021,512.059997558594,4.74610614776611,0.512093722820282,1.37785613536835,3.47922301292419,0.444444447755814,2.0,2.80981612205505,2.3014349937439,33.5239028930664,5.76000022888184,0.0792026743292809,1.77165150642395,25.1182308197021,1.17394018173218,0.179964393377304,1.07084047794342,2.87970614433289,39.1227722167969,0.0,0.0
+InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,0.200000002980232,9.96413612365723,11.8807916641235,,0.0,1229.58532714844,0.567105054855347,6.38258934020996,0.728857696056366,1141.06005859375,4.6164813041687,0.697533071041107,1.17084240913391,3.13614439964294,0.5,2.0,2.27128291130066,1.79791593551636,23.8178520202637,7.31985712051392,-0.00527224410325289,1.29280471801758,24.0172805786133,1.30111408233643,0.303887844085693,0.69880086183548,3.62130188941956,36.3140907287598,0.0,0.0
+InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,0.142857149243355,8.69058513641357,12.2996616363525,52.8199996948242,0.0,1358.80993652344,1.19112622737885,7.14611101150513,0.769858062267303,1027.05004882812,6.04443788528442,0.254031389951706,2.42541885375977,4.62678146362305,0.5,0.0,2.782062292099,2.76627659797668,36.3344345092773,6.18549346923828,-0.0435420349240303,1.86355423927307,24.9000301361084,1.79397916793823,-0.00631338218227029,0.898856818675995,3.36596059799194,54.7174377441406,2.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,5.85380077362061,5.67926454544067,20.2299995422363,0.0,441.837127685547,0.363210737705231,2.96164059638977,0.678694307804108,289.010009765625,2.26856184005737,0.0577729977667332,0.69114488363266,1.49049186706543,0.400000005960464,0.0,0.725598752498627,0.549603521823883,9.77446937561035,2.72222232818604,-0.0144942896440625,0.430706411600113,9.33209228515625,0.760079681873322,0.00738464342430234,0.136375516653061,1.70414197444916,10.6641836166382,1.0,0.0
+InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,16.7830562591553,8.64336585998535,,1.0,1091.0234375,0.488216191530228,5.07798194885254,0.991028487682343,601.030029296875,3.89264726638794,0.107339143753052,0.835825800895691,2.660893201828,0.5,0.0,1.85645461082458,1.06333565711975,17.079963684082,4.34911251068115,-0.0116993337869644,1.37801265716553,18.6647415161133,1.24401688575745,-0.0403198376297951,0.744451701641083,2.20415234565735,26.4956665039062,0.0,0.0
+InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,6.29469060897827,9.53707218170166,41.5699996948242,0.0,791.780578613281,0.547590792179108,4.76911449432373,0.769458830356598,443.049987792969,3.53276348114014,0.343046694993973,0.777153849601746,2.18402051925659,0.444444447755814,1.0,1.08266484737396,0.640596330165863,59.5270042419434,5.77777767181396,-0.0171118266880512,0.794103801250458,21.5350666046143,0.964203774929047,0.130103036761284,0.357253581285477,3.96000003814697,30.9622116088867,0.0,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,2.30940103530884,7.57215070724487,44.7599983215332,0.0,479.616424560547,0.414266437292099,4.05795669555664,0.717959105968475,544.039978027344,2.92510581016541,0.582213878631592,0.464261829853058,1.58915197849274,0.5,1.0,1.2160941362381,0.732688903808594,15.0978765487671,4.296875,0.249255999922752,0.584344267845154,14.3246440887451,1.18972265720367,-0.252439826726913,0.368961304426193,3.515625,14.9925518035889,0.0,0.0
+InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,6.24264049530029,,0.0,441.117126464844,1.70710682868958,4.41421365737915,0.505160927772522,520.010009765625,4.8284273147583,0.113983675837517,1.70710682868958,2.91421365737915,0.25,0.0,2.06066012382507,2.06066012382507,8.35998821258545,2.08264470100403,0.0183147843927145,1.45710682868958,8.66474056243896,1.20710682868958,0.00603675283491611,0.5,1.79999995231628,7.16618537902832,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,5.69027423858643,0.0,0.0,362.415679931641,0.857142865657806,2.95194792747498,0.592580914497375,19.0400009155273,2.99647283554077,0.20918470621109,1.94381725788116,1.71428573131561,0.333333343267441,0.0,0.0,0.0,36.8510131835938,2.22222232818604,-0.104592353105545,0.0,12.8069496154785,0.666666686534882,0.0697282329201698,0.0,3.0,34.8510131835938,0.0,0.0
+InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,6.97463417053223,79.4800033569336,0.0,450.91650390625,0.314686119556427,3.84184956550598,0.908558130264282,271.049987792969,2.41096806526184,0.279083609580994,0.444746911525726,1.40790450572968,0.428571432828903,0.0,0.294998288154602,0.195091232657433,18.3966674804688,5.76000022888184,0.0902719870209694,0.167138949036598,14.0557765960693,0.577350258827209,0.0347242802381516,0.0954124182462692,5.53086423873901,13.6323146820068,1.0,0.0
+InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.0,8.45763683319092,12.814884185791,60.1699981689453,0.0,1296.13427734375,1.84972977638245,7.06704139709473,0.795287370681763,1469.06005859375,6.42242479324341,0.418490797281265,1.87243902683258,3.476322889328,0.444444447755814,0.0,2.07447123527527,1.86849462985992,30.3416557312012,6.84000015258789,-0.0349109284579754,1.34212267398834,25.1389274597168,2.32824087142944,0.091221734881401,0.743900299072266,4.4963264465332,35.7742614746094,1.0,0.0
+InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0,18.8104515075684,16.9452991485596,59.3199996948242,0.0,1811.08508300781,1.80074167251587,9.54046726226807,0.775332808494568,1645.06005859375,8.22262954711914,0.558789670467377,2.40368151664734,5.04648208618164,0.466666668653488,1.0,3.29991459846497,2.63956999778748,46.1089019775391,9.87128162384033,-0.000114276852400508,2.28256034851074,35.7301216125488,2.51029205322266,0.0854881331324577,1.07736527919769,5.79561042785645,47.2761383056641,0.0,0.0
+InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.0,6.5518536567688,12.9795970916748,130.029998779297,0.0,1307.13879394531,2.45992827415466,9.6092185974121,0.890100419521332,814.090026855469,10.0795593261719,0.504751443862915,4.74324178695679,8.13727188110352,0.5,1.0,4.12775993347168,4.57761096954346,40.3092918395996,6.63520431518555,0.293909937143326,2.71691417694092,40.5249900817871,1.58864283561707,-0.354140281677246,1.82020795345306,3.55555558204651,48.3471717834473,0.0,
+InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,3.91332173347473,10.8562278747559,45.6100006103516,0.0,906.892700195312,1.04010343551636,6.37158870697021,0.755986988544464,1114.03002929688,5.60686302185059,0.208113744854927,0.913992822170258,2.49090623855591,0.428571432828903,1.0,1.89851129055023,1.32603025436401,21.2622108459473,7.3125,0.144861578941345,1.3264023065567,17.1702175140381,1.21886551380157,-0.0708579793572426,0.772484064102173,7.03999996185303,20.1667728424072,0.0,0.0
+InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.0,7.61990022659302,15.1015119552612,,1.0,1711.43823242188,1.09606504440308,8.74050235748291,0.853270709514618,1286.09997558594,7.08116912841797,0.971291303634644,1.70890617370605,4.59855556488037,0.5,1.0,3.59945678710938,2.67664432525635,41.9068870544434,9.0,-0.0241425950080156,2.37747883796692,34.9095115661621,3.12221479415894,0.236136689782143,1.67750775814056,5.09342575073242,55.9631538391113,0.0,0.0
+InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0.0,2.85546183586121,53.310001373291,0.0,93.8053283691406,0.0456435456871986,1.08597922325134,0.491231739521027,61.0299987792969,0.509276688098907,0.259615421295166,0.0456435456871986,0.193349167704582,0.333333343267441,0.0,0.0,0.0,6.90892601013184,2.25,0.142307981848717,0.0,5.16246128082275,0.40824830532074,-0.0428490415215492,0.0,4.0,2.49827718734741,1.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,15.0080585479736,10.4352989196777,70.5,0.0,1113.48059082031,0.451184451580048,5.52816295623779,0.579666972160339,919.039978027344,3.91345882415771,0.340085357427597,0.945359408855438,2.800288438797,0.444444447755814,0.0,1.78141415119171,1.10783922672272,20.268913269043,6.43787002563477,-0.0531510189175606,1.17809188365936,20.660737991333,1.13807117938995,0.0924159958958626,0.634576857089996,3.32179927825928,31.100040435791,0.0,0.0
+InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.0,20.1678562164307,19.0046310424805,,0.0,2024.63159179688,1.96494150161743,10.6457033157349,0.772259950637817,2174.10009765625,8.73727607727051,0.735583603382111,1.99808990955353,5.05960083007812,0.5,0.0,2.97998738288879,1.90088188648224,45.4522171020508,12.69753074646,0.177283003926277,2.0638587474823,41.8478088378906,5.04432916641235,0.0135939018800855,1.10510015487671,10.0017232894897,59.6956214904785,0.0,0.0
+InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,8.44211196899414,6.04011106491089,,0.0,552.516235351562,0.219913199543953,3.64682960510254,0.898494958877563,290.019989013672,2.58179330825806,0.244870468974113,0.441986858844757,1.79486393928528,0.5,1.0,1.22033607959747,0.569400668144226,12.5489377975464,3.1640625,0.0529459789395332,0.839010834693909,12.9962759017944,0.622008442878723,-0.0294161457568407,0.366250514984131,1.60000002384186,15.6604595184326,0.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.5,3.56256866455078,53.310001373291,0.0,139.028106689453,0.0456435456871986,1.67351281642914,0.650118887424469,114.029998779297,0.738165259361267,0.251423269510269,0.0322748608887196,0.281056076288223,0.5,0.0,0.136718511581421,0.0322748608887196,7.90892601013184,3.20000004768372,0.121631443500519,0.0,6.16246128082275,0.40824830532074,-0.0234279092401266,0.0,5.33333349227905,3.49827718734741,1.0,0.0
+InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.607379555702209,45.442325592041,39.455982208252,,0.0,4942.9794921875,3.23596811294556,23.2689037322998,,16417.150390625,19.4905586242676,2.11632251739502,6.3322696685791,14.2921676635742,0.47826087474823,1.0,10.8400774002075,9.326904296875,75.2025527954102,21.9657135009766,-0.0454118326306343,7.5932936668396,78.3025741577148,5.96148014068604,-0.134347945451736,4.62508964538574,11.4667711257935,143.1455078125,3.0,0.0
+InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,3.1143274307251,5.11154460906982,7.94583129882812,137.460006713867,0.0,641.642272949219,0.440438449382782,3.92096614837646,0.493830353021622,201.089996337891,2.88035082817078,0.205123513936996,0.878476858139038,1.94183719158173,0.333333343267441,6.0,1.15422284603119,0.983613908290863,21.7267780303955,5.55765581130981,0.0278421845287085,0.676073610782623,19.8193511962891,1.63128232955933,-0.028685225173831,0.311330437660217,3.25,30.3145866394043,0.0,0.0
+InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.25,13.5262975692749,15.078501701355,81.0299987792969,0.0,1480.32507324219,1.03424668312073,9.43458557128906,0.789945840835571,2139.05004882812,7.60739374160767,0.404798656702042,1.66449368000031,4.98520183563232,0.461538463830948,2.0,4.0403413772583,2.72431468963623,30.8111476898193,10.7142858505249,-0.121960677206516,2.33313965797424,27.0554981231689,1.24198162555695,-0.177381709218025,1.68657195568085,6.57439422607422,35.9912605285645,0.0,0.0
+InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,0.0,7.7428503036499,15.439923286438,35.5299987792969,0.0,1209.50207519531,1.58550930023193,8.26603126525879,0.903488218784332,2563.03002929688,6.97328424453735,0.437928080558777,1.66695773601532,3.64492082595825,0.466666668653488,1.0,2.08273434638977,1.53779053688049,24.3234062194824,11.5226335525513,0.0441020168364048,1.06205248832703,22.6604595184326,2.48138046264648,0.0228212457150221,0.934358060359955,13.1944446563721,25.3283672332764,0.0,0.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,6.29469060897827,8.29875659942627,32.3400001525879,0.0,706.278747558594,0.541565895080566,4.21047210693359,0.73164027929306,420.040008544922,3.26790857315063,0.284462541341782,0.673308968544006,1.75364923477173,0.5,1.0,0.89448881149292,0.459647655487061,22.2071990966797,5.02422142028809,0.208984345197678,0.660433828830719,16.1147556304932,1.0618349313736,-0.110226586461067,0.272253513336182,3.70370364189148,20.730676651001,0.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,2.97489356994629,0.0,0.0,91.8749542236328,0.0,1.60356748104095,0.617250561714172,10.0200004577637,0.909137308597565,0.104592353105545,0.0,0.0,0.5,0.0,0.0,0.0,18.4255065917969,2.0,0.0174320582300425,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0,8.04132747650146,13.0717735290527,54.5699996948242,0.0,1166.32177734375,0.804750144481659,6.66548347473145,0.761569321155548,442.089996337891,5.01549291610718,0.666208922863007,1.72501111030579,3.59411907196045,0.444444447755814,1.0,2.09565162658691,1.88407516479492,58.5993041992188,7.13580226898193,0.544003784656525,1.43395364284515,37.5442314147949,1.93663287162781,-0.2851822078228,0.720889091491699,4.23140478134155,63.0693283081055,0.0,1.0
+InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,4.58575630187988,5.67926454544067,20.2299995422363,0.0,443.674011230469,0.344576835632324,2.96762371063232,0.675874888896942,289.010009765625,2.24041557312012,0.0539319403469563,0.616456806659698,1.43949389457703,0.25,0.0,0.805660843849182,0.658118009567261,9.77446937561035,2.72222232818604,0.00621890975162387,0.366929084062576,9.33209228515625,0.663854598999023,-0.0118222991004586,0.165854141116142,1.4693877696991,12.3283681869507,1.0,0.0
+InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.0,6.50159645080566,14.7491464614868,,0.0,1533.22973632812,2.20462489128113,7.7752423286438,0.814343392848969,1387.06994628906,7.30938148498535,0.537991583347321,2.1981954574585,3.63718104362488,0.5,1.0,2.43437957763672,2.45004916191101,40.4688911437988,6.85714292526245,0.10136341303587,1.6330189704895,29.422477722168,3.06455016136169,0.00276576145552099,0.932654917240143,4.30839014053345,51.720890045166,0.0,0.0
+InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.0,7.67534255981445,13.8846235275269,,2.0,1707.32885742188,1.18084812164307,7.526695728302,0.869499564170837,311.140014648438,6.19333171844482,0.987892389297485,2.09397912025452,4.18052768707275,0.454545468091965,1.0,2.97025775909424,2.89259958267212,58.7799453735352,7.78799343109131,-0.115661896765232,1.78605651855469,41.481071472168,4.2318811416626,0.179649606347084,0.97088211774826,4.54321002960205,77.9726333618164,0.0,0.0
+InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.25,13.0609283447266,15.8044118881226,83.6399993896484,0.0,1431.2666015625,0.88196462392807,8.3184814453125,0.578928887844086,772.150024414062,6.00929927825928,1.34256958961487,1.27839088439941,3.57955932617188,0.470588237047195,0.0,2.23681163787842,1.45984244346619,55.5469589233398,11.6201581954956,0.337180703878403,1.30607664585114,42.2633094787598,4.52864742279053,-0.0583386234939098,0.602151036262512,8.62809944152832,73.2384414672852,2.0,0.0
+InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,1.41421353816986,4.30806064605713,26.2999992370605,0.0,200.170608520508,0.0481125228106976,2.10095357894897,0.826145231723785,154.020004272461,0.956172466278076,0.272876739501953,0.0680413842201233,0.453263133764267,0.400000005960464,1.0,0.201184466481209,0.0580769516527653,8.54893779754639,4.16666650772095,0.0750105679035187,0.0589255653321743,6.99627590179443,0.288675129413605,-0.0217447988688946,0.0,3.83999991416931,5.99627590179443,0.0,0.0
+InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,2.44179677963257,4.92996120452881,,0.0,349.253570556641,0.0707106813788414,3.11699485778809,0.425992220640182,305.019989013672,2.10860872268677,0.149716675281525,0.100000001490116,1.35281479358673,0.25,0.0,0.858864784240723,0.106066018342972,9.13445663452148,3.11111116409302,0.0312913693487644,0.538210809230804,8.66446208953857,0.288675129413605,-0.00867316219955683,0.341227769851685,2.22222232818604,9.99655437469482,1.0,0.0
+InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0,2.82842707633972,12.2173748016357,,1.0,969.223388671875,1.41261446475983,7.5323600769043,0.840376496315002,289.089996337891,6.77298021316528,0.587785661220551,2.60245728492737,4.85276556015015,0.5,0.0,2.19068694114685,2.49464178085327,53.5998229980469,5.55765581130981,0.367950886487961,1.51746463775635,36.3745613098145,1.80055010318756,-0.305433213710785,0.818833470344543,3.49519896507263,58.7547569274902,0.0,1.0
+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%2C1-2H3,0.595275402069092,6.08969736099243,13.8193988800049,,0.0,1715.40173339844,1.37206614017487,7.96466159820557,0.714287936687469,790.119995117188,6.5626916885376,0.699753224849701,1.84699952602386,3.87579941749573,0.5,3.0,2.85938143730164,2.5528392791748,51.3207092285156,7.08692455291748,0.349033504724503,1.79836523532867,39.8184700012207,3.34349370002747,-0.345245897769928,1.00670182704926,4.34567880630493,59.2339859008789,0.0,0.0
+InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,1.62865054607391,1.63299322128296,7.78142642974854,,0.0,1133.42126464844,1.28307926654816,5.2593731880188,0.510738611221313,352.059997558594,5.27919578552246,0.324301987886429,2.93629193305969,4.37070941925049,0.400000005960464,4.0,2.87352848052979,3.81399273872375,27.3533821105957,2.75,0.0306772291660309,2.05656957626343,28.9047393798828,2.43428707122803,-0.144587486982346,0.98984706401825,1.70132327079773,33.4524269104004,0.0,0.0
+InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0,5.98511123657227,8.82332038879395,41.8199996948242,0.0,717.239807128906,0.540044903755188,4.65366125106812,0.537784993648529,494.040008544922,3.477290391922,0.300720065832138,0.483002573251724,1.60915231704712,0.5,0.0,1.07780790328979,0.584433495998383,23.6216793060303,5.77777767181396,0.169149279594421,0.538180232048035,17.2803840637207,1.18972265720367,-0.0679980739951134,0.276656687259674,4.88888883590698,20.3983058929443,1.0,0.0
+InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,8.25508785247803,11.1448211669922,45.6100006103516,0.0,1105.55578613281,0.530440151691437,6.69466495513916,0.605311274528503,784.039978027344,4.71636581420898,0.237367153167725,1.14199006557465,3.53200483322144,0.5,1.0,2.34814858436584,1.40148568153381,30.9749641418457,7.34999990463257,0.143806740641594,1.39078009128571,22.121955871582,0.89516818523407,-0.082731194794178,0.839963138103485,4.81663513183594,31.7450771331787,0.0,0.0
+InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.512992799282074,11.0235061645508,11.3802108764648,78.9000015258789,0.0,920.075134277344,0.286596477031708,6.18588733673096,0.847310423851013,916.059997558594,3.64720773696899,0.850766003131866,0.571114242076874,2.26876330375671,0.5,3.0,1.45283901691437,0.732654929161072,24.6468143463135,9.84959983825684,0.116195566952229,0.817119419574738,22.9888286590576,1.03224515914917,0.202155575156212,0.387391597032547,6.11999988555908,32.2019500732422,0.0,0.0
+InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,3.1143274307251,0.0,7.25409173965454,,0.0,512.030212402344,0.400000005960464,3.59281182289124,0.517159879207611,231.119995117188,2.65711736679077,0.263083457946777,0.654698491096497,1.6722936630249,0.333333343267441,6.0,1.00931572914124,0.652071237564087,21.8067417144775,5.36507940292358,0.38452285528183,0.667389750480652,20.3978710174561,1.5,-0.391737699508667,0.266233772039413,3.5,27.6435871124268,0.0,0.0
+InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,0.0,8.68047523498535,8.60305976867676,,0.0,1046.23681640625,0.34552201628685,6.02056169509888,0.705345869064331,659.039978027344,4.66793203353882,0.195644080638885,0.851616382598877,3.66204619407654,0.428571432828903,0.0,2.94604754447937,1.36096084117889,21.2077178955078,3.86776852607727,-0.0122238481417298,1.62337851524353,20.3366813659668,0.666666686534882,0.0627132728695869,1.03595471382141,1.75999999046326,20.3868732452393,0.0,0.0
+InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.16666667163372,0.0,9.33009624481201,99.7900009155273,0.0,718.696838378906,0.447005808353424,4.91400766372681,0.795947730541229,494.070007324219,3.19255828857422,0.500825941562653,0.739745199680328,1.8198299407959,0.5,1.0,0.94701474905014,0.80246776342392,23.5311241149902,7.3125,0.0755857601761818,0.480935782194138,18.8864231109619,0.981125235557556,0.117517948150635,0.123080663383007,5.48096895217896,27.8798160552979,1.0,0.0
+InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.090909093618393,6.8165454864502,13.4924612045288,185.960006713867,0.0,1360.98071289062,0.479077249765396,6.6298041343689,0.915047883987427,834.099975585938,4.30932474136353,0.74254035949707,0.662158608436584,2.47907018661499,0.461538463830948,0.0,1.56766033172607,0.850423991680145,38.7933349609375,10.7142858505249,0.554872155189514,0.95037716627121,28.6616039276123,1.48803389072418,-0.386142015457153,0.393195003271103,7.90842866897583,38.6935348510742,2.0,0.0
+InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,1.11535501480103,17.0699996948242,0.0,11.6959047317505,0.0,0.288675129413605,0.667503952980042,7.01000022888184,0.0,0.156959161162376,0.0,0.0,0.0,1.0,0.0,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,0.0,13.4536924362183,110.959999084473,0.0,1156.08557128906,4.52800750732422,10.2177677154541,0.953008353710175,1015.05999755859,12.2639818191528,0.323013633489609,4.59107398986816,8.61229228973389,0.5,0.0,8.20345878601074,7.70150947570801,40.5826110839844,6.55401659011841,0.203384175896645,5.30291700363159,36.3139381408691,2.48743677139282,-0.193389430642128,5.70128536224365,7.875,36.389705657959,0.0,1.0
+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%2C1-2H3,2.07621812820435,12.7224225997925,15.1030654907227,94.5800018310547,0.0,1330.12426757812,0.420629739761353,8.70460224151611,0.864968419075012,1850.07995605469,5.91627931594849,0.386456578969955,0.750617384910583,3.82730865478516,0.5,5.0,2.55548405647278,0.984640419483185,31.3667907714844,13.2231407165527,-0.0165358185768127,1.68630254268646,29.5425109863281,1.56771421432495,-0.00755815440788865,1.02587997913361,8.71005916595459,42.0888671875,0.0,0.0
+InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,6.59288120269775,6.67383241653442,19.0305862426758,201.850006103516,0.0,3037.45874023438,2.07464027404785,10.562237739563,0.870376169681549,2359.1201171875,9.58513164520264,0.962012469768524,4.47846221923828,7.38569402694702,0.454545468091965,3.0,6.01271295547485,7.35136604309082,49.4029502868652,8.79084300994873,-0.00809720903635025,4.43105220794678,42.6053047180176,4.28878307342529,-0.364670753479004,2.89141702651978,3.51734066009521,102.415489196777,6.0,0.0
\ 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 54ba3bc..1624870 100644
--- a/cv/data/csv/MOU_all_pc.csv
+++ b/cv/data/csv/MOU_all_pc.csv
@@ -1,402 +1,402 @@
-SMILES,VC-3,khs.aasC,Wnu1.unity,BCUTw-1l,Wlambda1.unity,SCH-7,VCH-6,Wnu2.unity,MDEC-23,VCH-7,MLogP,khs.sssN,MDEN-23,TopoPSA,VP-3,BCUTp-1h,VP-4,RNCG,WPSA-1,bpol,VPC-5,SC-3,VPC-6,LogP,FractionRotatableBonds,RNCS,BCUTw-1h,RPCG,THSA,khs.dO
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.231455028057098,0.0,2.37700032812427e-06,11.9985990524292,9.00624763744418e-06,0.0,0.0,0.345880210399628,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.375792592763901,7.92974948883057,0.0,0.377663969993591,64.5807723999023,5.88603496551514,0.0,0.40824830532074,0.0,1.9249,0.25,26.2731113433838,34.9693794250488,0.187073335051537,356.175018310547,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.566946685314178,0.0,0.199634626507759,11.9988794326782,0.703355729579926,0.0,0.0,0.287285625934601,2.0,0.0,1.46000003814697,0.0,0.0,0.0,3.37808275222778,10.7745018005371,0.642857134342194,0.3819200694561,34.1016807556152,8.46603488922119,1.26254642009735,0.288675129413605,0.0,2.3836,0.4,23.1904544830322,78.91943359375,0.173232227563858,312.607696533203,0.0
-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%29,0.544305682182312,3.0,0.0121193956583738,11.9884147644043,0.151375785470009,0.715386986732483,0.107306219637394,0.23744210600853,6.98857831954956,0.158119574189186,2.11999988555908,1.0,0.877205312252045,64.9000015258789,2.75342798233032,10.1326465606689,1.88050019741058,0.210286468267441,147.160202026367,17.3052768707275,1.42181015014648,1.29174244403839,1.67777323722839,1.2375,0.0,7.07911062240601,14.0147838592529,0.143205851316452,372.134857177734,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.235702261328697,3.0,0.0471207723021507,11.9962329864502,0.535804748535156,0.144337564706802,0.0240562614053488,0.30378982424736,7.67819404602051,0.0366521999239922,2.45000004768372,0.0,0.0,18.4599990844727,1.82799136638641,8.94060325622559,1.1742707490921,0.331758260726929,155.853469848633,19.1368980407715,0.624802708625793,0.537457466125488,0.60365754365921,2.4323,0.307692307692308,4.47839879989624,15.9982604980469,0.101118057966232,423.417907714844,0.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.327116638422012,0.0,0.0720343962311745,11.9986352920532,0.270793050527573,0.0,0.0,0.422153502702713,0.0,0.0,1.46000003814697,1.0,0.0,20.3099994659424,0.689666748046875,7.16250705718994,0.0,0.448252946138382,40.9748916625977,9.9172420501709,0.0,0.666666686534882,0.0,0.9068,0.2,18.8422241210938,34.9693794250488,0.578370928764343,233.045532226562,1.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.133333340287209,1.0,0.0987379997968674,11.9885530471802,0.67162162065506,0.0589255653321743,0.0248451996594667,0.227078020572662,3.94154000282288,0.0124225998297334,1.67999994754791,0.0,0.0,71.5,1.04202055931091,8.41463088989258,0.569565117359161,0.312163054943085,78.0346832275391,8.31244945526123,0.231603920459747,0.402368932962418,0.176676407456398,0.2599,0.1,9.29899215698242,15.9949178695679,0.199549213051796,249.530715942383,0.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.428152352571487,4.0,0.0958389565348625,11.8500003814697,1.23016929626465,0.284517794847488,0.0555555559694767,0.143214747309685,14.3116302490234,0.0713587254285812,2.67000007629395,0.0,0.0,52.0400009155273,2.36768674850464,9.25030708312988,1.50667929649353,0.275504916906357,171.515319824219,13.9848976135254,0.662076830863953,0.98559856414795,0.765955209732056,2.4418,0.125,5.97211694717407,14.0040874481201,0.113046564161777,455.231872558594,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0680413842201233,1.0,,11.9939661026001,,0.102062076330185,0.0226804614067078,,2.82842707633972,0.00925925932824612,1.78999996185303,0.0,0.0,30.2099990844727,0.659336924552917,6.5589337348938,0.358319312334061,,,7.24682807922363,0.100116394460201,0.20412415266037,0.0185185186564922,1.0921,0.142857142857143,,16.0007247924805,,,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%29,0.348440557718277,1.0,0.0753474161028862,11.8500003814697,1.12804484367371,0.223191991448402,0.0489014610648155,0.228486523032188,11.6394462585449,0.045953344553709,2.33999991416931,0.0,0.0,,2.55472803115845,9.70279121398926,1.53438186645508,0.198499113321304,208.191741943359,19.3636913299561,0.694247782230377,1.00886201858521,0.634582579135895,0.869100000000001,0.238095238095238,3.04132986068726,15.9969301223755,0.140928372740746,397.208740234375,2.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.474745899438858,2.0,0.085552304983139,11.9962062835693,1.2157154083252,0.107038088142872,0.0277777779847383,0.17606845498085,10.9631490707397,0.0320644564926624,2.23000001907349,1.0,0.0,66.5599975585938,3.12122869491577,10.3184604644775,2.16621041297913,0.185648679733276,172.564437866211,22.795726776123,1.15270662307739,1.10649311542511,1.29520225524902,-0.1265,0.421052631578947,7.23798990249634,34.9698524475098,0.155233219265938,442.120269775391,1.0
-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%2C1-4H3,0.635919213294983,2.0,0.100739665329456,11.8900003433228,2.26260137557983,0.096225045621395,0.0277777779847383,0.32638019323349,19.6782150268555,0.0277777779847383,3.66000008583069,0.0,0.0,52.5999984741211,5.35370397567749,9.83025169372559,3.17791032791138,0.150228843092918,491.456787109375,47.289867401123,1.51242673397064,1.15181839466095,1.42923772335052,6.43300000000001,0.571428571428571,0.556185126304626,15.9979391098022,0.141805157065392,729.208435058594,2.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0915016606450081,11.9969358444214,0.28740856051445,0.0,0.0,0.384768813848495,0.0,0.0,1.78999996185303,0.0,0.0,13.1400003433228,0.594819009304047,5.96626329421997,0.340206921100616,0.838823616504669,62.6083641052246,8.47524166107178,0.0,0.0,0.0,1.2796,0.0,23.8648548126221,15.9974174499512,0.210752800107002,245.597381591797,0.0
-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,0.602670907974243,0.0,1.43581369016488e-08,11.8500003814697,1.96103982830209e-07,0.675262272357941,0.111542902886868,0.278655499219894,31.8787746429443,0.208587795495987,3.66000008583069,0.0,0.0,0.0,4.37090396881104,11.6682014465332,3.48949384689331,0.0818469971418381,124.595184326172,13.118483543396,2.47072172164917,1.16105437278748,3.4527952671051,5.7372,0.0,1.07592272758484,12.1502704620361,0.0842571407556534,473.053253173828,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,3.66515734429029e-10,11.8500003814697,1.38433886576195e-09,0.0,0.0286887660622597,0.432760506868362,0.0,0.0,1.89999997615814,0.0,0.0,12.8900003433228,0.566487431526184,6.16526651382446,0.312602013349533,0.643164932727814,68.0833587646484,6.78603506088257,0.0,0.0,0.0,1.0816,0.0,17.8062038421631,14.0030765533447,0.203332528471947,291.095306396484,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.394337564706802,3.0,0.022428972646594,11.8500003814697,0.164218932390213,0.20412415266037,0.0240562614053488,0.291238456964493,5.85380077362061,0.0620014108717442,2.23000001907349,0.0,0.0,26.0200004577637,1.43473982810974,8.31507873535156,0.759900152683258,0.487739443778992,81.2040176391602,11.3652772903442,0.524786233901978,0.760079681873322,0.638621687889099,1.8856,0.0,9.19367218017578,14.0030784606934,0.200294524431229,308.165588378906,0.0
-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%2C1H3,0.497566133737564,2.0,0.161098048090935,11.8500003814697,1.97889578342438,0.144337564706802,0.0641500279307365,0.402083814144135,11.8647785186768,0.0357750318944454,3.10999989509583,1.0,0.0,12.4700002670288,3.62700366973877,10.4890012741089,2.43783378601074,0.239826425909996,212.100326538086,28.3665542602539,1.22328150272369,0.810617208480835,1.46049082279205,2.7778,0.363636363636364,3.27156257629395,34.9688529968262,0.0527256280183792,546.049499511719,0.0
-InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,2.52151727676392,0.0,0.0986660346388817,11.9883785247803,1.61359333992004,2.28262734413147,0.692025065422058,0.193123027682304,21.3274383544922,1.61046206951141,3.54999995231628,0.0,0.0,60.439998626709,9.59222602844238,13.5527124404907,8.29401969909668,0.170813784003258,275.001068115234,36.9130020141602,11.7351980209351,3.60888528823853,16.5510921478271,4.6076,0.0909090909090909,0.466999918222427,34.9688529968262,0.147010937333107,535.339294433594,3.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,1.29494667053223,0.0,0.174511134624481,11.8900003433228,1.16628074645996,0.0,0.0,0.208926379680634,1.0,0.0,2.00999999046326,0.0,0.0,29.4599990844727,0.757548272609711,8.01995182037354,0.370601147413254,0.429684996604919,104.66349029541,19.4073123931885,0.431605368852615,1.96890842914581,0.556940138339996,1.1823,0.375,13.6197156906128,15.9959182739258,0.23135744035244,309.319915771484,0.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0994905307888985,11.998706817627,0.225315093994141,0.0,0.0,0.313820123672485,0.0,0.0,1.46000003814697,0.0,0.0,17.0699996948242,0.188982233405113,5.98385858535767,0.0,0.644758880138397,31.8198833465576,4.65762090682983,0.0,0.0,0.0,0.4241,0.333333333333333,34.9428901672363,34.9693794250488,0.300661385059357,198.995910644531,1.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.21354651451111,0.0,0.240013405680656,11.998706817627,0.789697706699371,0.0,0.0,0.308028608560562,0.0,0.0,1.12999999523163,0.0,0.0,0.0,2.22692251205444,11.6964206695557,0.0,0.225695297122002,5.07476329803467,3.19320702552795,0.954395353794098,1.65470051765442,0.0,3.1603,0.166666666666667,12.4867143630981,34.9729766845703,0.500237584114075,288.551483154297,0.0
-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%29,0.89188665151596,3.0,0.134882971644402,11.8900003433228,2.40550589561462,0.348461717367172,0.0535190440714359,0.168646797537804,11.4985065460205,0.141539007425308,2.33999991416931,0.0,0.0,114.540000915527,4.89977693557739,11.7244691848755,3.43097805976868,0.168481737375259,278.706451416016,31.8037605285645,2.15419459342957,1.58041763305664,2.43075942993164,2.9532,0.24,8.60791492462158,34.9688529968262,0.0937473028898239,524.569091796875,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.100000001490116,0.0,0.0686481148004532,11.9989995956421,0.263003945350647,0.0,0.0,0.335358858108521,0.0,0.0,1.35000002384186,0.0,0.0,58.6100006103516,0.186834469437599,5.71250486373901,0.0,0.45930016040802,63.9459342956543,5.89924192428589,0.0,0.40824830532074,0.0,-0.1635,0.0,15.8010597229004,15.9949159622192,0.289791762828827,200.367797851562,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.394337564706802,3.0,0.0227389130741358,11.8500003814697,0.164326831698418,0.20412415266037,0.0240562614053488,0.323603749275208,5.85380077362061,0.0620014108717442,2.23000001907349,0.0,0.0,26.0200004577637,1.42530250549316,8.3963794708252,0.825623095035553,0.487908631563187,80.253173828125,11.3652772903442,0.590509176254272,0.760079681873322,0.621011316776276,1.8856,0.0,9.55611324310303,14.0030784606934,0.200358912348747,305.993927001953,0.0
-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%2C1-5H3,3.03668212890625,2.0,0.0424989499151707,11.8999996185303,2.16776657104492,1.06582605838776,0.399425983428955,0.0870641469955444,38.9654388427734,0.893241763114929,5.19999980926514,1.0,0.0,29.5400009155273,13.2548694610596,12.7248973846436,10.9536046981812,0.121911883354187,1041.62780761719,66.9135894775391,12.0242528915405,3.69371318817139,16.3666038513184,10.4663,0.291666666666667,0.749933004379272,34.969856262207,0.104098469018936,1139.90881347656,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.235702261328697,3.0,0.0477291941642761,11.8500003814697,0.493244141340256,0.310301214456558,0.0580769516527653,0.138653799891472,8.83114051818848,0.0647992268204689,2.33999991416931,0.0,0.0,18.4599990844727,1.9756555557251,8.72925853729248,1.38513076305389,0.338667839765549,143.0419921875,16.9504833221436,0.643812596797943,0.537457466125488,0.595945954322815,2.3678,0.153846153846154,8.71896743774414,15.9959192276001,0.170934543013573,392.678375244141,0.0
-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%2C17H2,1.01051509380341,7.0,0.0123600624501705,11.9988346099854,0.142907023429871,0.453905135393143,0.0614449754357338,0.280469566583633,14.0497217178345,0.17352993786335,2.45000004768372,0.0,0.0,60.1599998474121,4.4208607673645,12.0512847900391,3.58255457878113,0.228440493345261,119.63240814209,11.4884490966797,3.44091868400574,1.54314255714417,4.74156284332275,3.5692,0.0,4.46074867248535,78.91943359375,0.148967191576958,460.073425292969,2.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.23848395049572,3.0,0.0250570587813854,11.9935121536255,0.191691190004349,0.184195280075073,0.0240562614053488,0.293587267398834,5.85380077362061,0.0375987067818642,1.89999997615814,0.0,0.0,61.2700004577637,1.2537579536438,8.16068172454834,0.752830326557159,0.332431435585022,107.715316772461,11.5280704498291,0.43373367190361,0.6910440325737,0.356309950351715,0.8596,0.1,5.43421316146851,15.9949178695679,0.118950508534908,320.871856689453,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.246155083179474,2.0,0.0306646525859833,11.8900003433228,0.184220835566521,0.131445854902267,0.0277777779847383,0.41561958193779,4.29827976226807,0.0402003787457943,1.89999997615814,0.0,0.0,34.1399993896484,1.31215047836304,8.05840015411377,0.768270313739777,0.243461221456528,53.3935241699219,8.90844917297363,0.491504997014999,0.705118358135223,0.390184938907623,2.4264,0.1,9.86636924743652,15.9959192276001,0.24844266474247,317.913970947266,2.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.182665541768074,0.0,0.0912294089794159,11.9965486526489,0.60367089509964,0.0,0.0,0.39514172077179,0.0,0.0,1.24000000953674,0.0,0.0,54.5699996948242,1.00673413276672,4.91875648498535,0.33557802438736,0.265187621116638,104.623252868652,24.0248622894287,0.329927980899811,0.926776707172394,0.0,1.0337,0.428571428571429,4.92406177520752,30.973762512207,0.419031977653503,282.138488769531,1.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.439539194107056,0.0,0.132010564208031,11.8999996185303,0.933115124702454,0.0721687823534012,0.102062076330185,0.222004324197769,3.04182171821594,0.0510310381650925,1.57000005245209,0.0,0.0,74.7799987792969,2.2754909992218,9.6496353149414,1.80025029182434,0.25900411605835,100.784004211426,21.3476905822754,0.758583724498749,1.76478433609009,0.779020667076111,1.4497,0.181818181818182,7.88509702682495,31.9720706939697,0.316032499074936,308.79541015625,2.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.16666667163372,0.0,0.173835843801498,11.8999996185303,0.927535593509674,0.0721687823534012,0.0680413842201233,0.327624827623367,3.96540641784668,0.039283711463213,2.33999991416931,0.0,0.0,0.0,1.64295637607574,8.69313049316406,1.0310971736908,0.208656489849091,102.431266784668,13.118483543396,0.343013048171997,0.20412415266037,0.244531080126762,2.5287,0.125,8.63554668426514,12.1001262664795,0.116024285554886,367.39501953125,0.0
-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%2918,5.75434112548828,0.0,0.257887244224548,11.9985313415527,1.77192211151123,11.3125,4.06130933761597,0.311087638139725,0.0,13.5892601013184,1.24000000953674,0.0,0.0,0.0,17.2899150848389,17.4356994628906,15.9015398025513,0.0877137333154678,4.06536817550659,5.03999996185303,53.3493461608887,5.0,110.983833312988,6.223,0.0,3.32436585426331,34.9799118041992,0.126115366816521,494.913940429688,0.0
-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%2C1H3,0.610982358455658,5.0,0.0159594789147377,,0.295293778181076,0.435882389545441,0.0726673752069473,0.193147554993629,17.8824920654297,0.118647456169128,2.67000007629395,0.0,0.577350258827209,75.5999984741211,3.50165772438049,,2.35384774208069,0.200345665216446,167.357727050781,17.0856914520264,1.42490601539612,1.59929239749908,1.6287670135498,3.8385,0.12,9.01487445831299,,0.143894895911217,514.002380371094,3.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.249071195721626,2.0,0.0488213524222374,11.8500003814697,0.463679254055023,0.142258897423744,0.0277777779847383,0.141264677047729,6.29469060897827,0.0248451996594667,2.00999999046326,,,52.8199996948242,1.14061212539673,8.32169437408447,0.71400249004364,0.338392823934555,95.7328720092773,11.158863067627,0.290459334850311,0.901047587394714,0.271665543317795,2.0001,0.0909090909090909,12.2294073104858,15.9959192276001,0.205735564231873,270.611511230469,
-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,0.335732460021973,2.0,2.31358839641871e-07,11.9884147644043,2.67688074018224e-06,0.671273171901703,0.104837149381638,0.260091722011566,10.1808624267578,0.120751820504665,2.00999999046326,0.0,0.577350258827209,76.2600021362305,2.44121479988098,9.62836265563965,1.67827200889587,0.244399026036263,116.982948303223,14.1244487762451,0.964957296848297,1.10549890995026,0.964431703090668,3.0257,0.105263157894737,0.561455309391022,15.9969272613525,0.193092212080956,418.984924316406,2.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.200000002980232,0.0,0.137588784098625,11.9989995956421,0.681448519229889,0.117851130664349,0.0500000007450581,0.370072215795517,0.0,0.0447213612496853,1.24000000953674,2.0,2.0,65.3399963378906,1.46339559555054,7.13404893875122,0.848634243011475,0.276108384132385,82.3066482543945,11.9816560745239,0.341961145401001,0.40824830532074,0.287093758583069,-0.1574,0.2,1.36618661880493,16.0168724060059,0.079826757311821,341.949005126953,2.0
-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%2C3-4H2,2.80946946144104,0.0,0.124058648943901,11.9985313415527,1.23227286338806,0.615596115589142,0.184332758188248,0.195461466908455,6.99928522109985,0.278502225875854,1.67999994754791,1.0,0.0,385.959991455078,6.16645097732544,14.4949722290039,3.44831490516663,0.194431900978088,137.62548828125,17.6948623657227,5.07513189315796,2.13230037689209,5.51774215698242,3.4588,0.157894736842105,5.8306713104248,34.9720077514648,0.188113421201706,460.811553955078,2.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.327326834201813,0.0,0.208796977996826,11.9986352920532,0.718979716300964,0.0,0.0,0.270052284002304,2.0,0.0,1.46000003814697,0.0,0.0,0.0,1.70443499088287,9.03900241851807,0.371153742074966,0.336679548025131,27.1255054473877,6.72603511810303,0.420848786830902,0.288675129413605,0.0,2.0714,0.4,22.0680618286133,34.9710578918457,0.192337721586227,279.460510253906,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0769843384623528,11.9999990463257,0.195742651820183,0.0,0.0,0.229601964354515,0.0,0.0,1.35000002384186,0.0,0.0,38.0499992370605,0.0,4.61719274520874,0.0,0.506360113620758,40.8839797973633,5.23924207687378,0.0,0.0,0.0,-0.9205,0.0,30.2297401428223,14.1130752563477,0.261896342039108,172.807006835938,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.764585077762604,6.0,6.39188302287153e-09,11.9985628128052,3.75148339060161e-08,0.222222223877907,0.015625,0.450024008750916,0.0,0.0955731347203255,1.46000003814697,,0.0,20.2299995422363,3.44343066215515,11.1922044754028,1.72171533107758,0.362385421991348,49.1655769348145,3.19320702552795,2.87501883506775,1.15470051765442,3.63859963417053,4.6592,0.0,10.2996845245361,34.9729766845703,0.221260190010071,404.503295898438,
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.523718357086182,0.0,0.0604216195642948,11.9886617660522,0.605048954486847,0.0,0.0,0.140030279755592,1.39247667789459,0.0,1.89999997615814,1.0,1.0,32.6699981689453,0.993149876594543,7.59640550613403,0.413965612649918,0.348448485136032,130.582550048828,18.24289894104,0.179766267538071,0.696923434734344,0.0936020165681839,1.1065,0.444444444444444,13.4760007858276,16.0059261322021,0.25725257396698,332.602600097656,1.0
-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%2C1-2H3,0.588813781738281,4.0,0.15343114733696,11.9989995956421,2.02953433990479,0.124002821743488,0.020833333954215,0.243021056056023,8.86262512207031,0.0383675172924995,1.78999996185303,1.0,0.0,71.5199966430664,3.09367704391479,10.7771339416504,2.24543881416321,0.177592813968658,292.609161376953,25.5923118591309,1.59590184688568,2.72697305679321,2.02821898460388,5.1946,0.347826086956522,0.0,19.0004138946533,0.273385167121887,751.553771972656,4.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.841697573661804,0.0,0.217414334416389,11.9994735717773,0.44995790719986,0.0,0.0,0.391280770301819,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,8.48476219177246,0.0,0.333333343267441,5.4525785446167,2.35320711135864,0.0,0.577350258827209,0.0,1.9864,0.0,22.854040145874,34.9710578918457,0.712559044361115,228.677963256836,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.730686962604523,0.0,0.0893191248178482,11.9985437393188,1.01492536067963,0.0,0.0,0.171169340610504,2.48111128807068,0.0,1.89999997615814,1.0,0.0,60.6300010681152,3.27570009231567,13.0387535095215,2.03264260292053,0.370579421520233,118.181999206543,21.1248989105225,1.85827910900116,0.810617208480835,1.70772552490234,3.0988,0.545454545454545,0.589381098747253,34.9693794250488,0.136465519666672,430.564300537109,0.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,0.0535515658557415,11.9969720840454,0.16509784758091,0.0,0.0,0.16007949411869,0.0,0.0,1.24000000953674,0.0,0.0,58.6100006103516,0.0666666701436043,4.55926418304443,0.0,0.458762109279633,35.4230766296387,3.7128279209137,0.0,0.0,0.0,-0.5536,0.0,25.8818130493164,15.9979419708252,0.287248551845551,142.658645629883,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.201184466481209,1.0,0.0700330436229706,11.8500003814697,0.539347290992737,0.0721687823534012,0.0320750139653683,0.235264837741852,4.81370401382446,0.0226804614067078,2.23000001907349,0.0,0.0,26.2999992370605,1.28492319583893,8.24794387817383,0.759200513362885,0.346717715263367,85.2580642700195,13.8060703277588,0.226925730705261,0.61237245798111,0.218472510576248,1.7497,0.272727272727273,5.19379091262817,15.9959192276001,0.288289874792099,295.718383789062,1.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.378565520048141,0.0,0.100353457033634,11.9985513687134,0.964987099170685,0.139419376850128,0.0484365150332451,0.229491040110588,0.0,0.0414355918765068,1.46000003814697,1.0,0.5,51.3800010681152,2.8706750869751,8.72513389587402,2.23238754272461,0.222920119762421,137.233016967773,30.232105255127,1.40006458759308,0.946923434734344,1.67760372161865,2.2128,0.357142857142857,2.69811749458313,34.970157623291,0.242071062326431,417.061492919922,1.0
-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%29,0.335260391235352,0.0,0.159465968608856,11.9963550567627,1.19066715240479,0.0,0.0,0.275241643190384,2.82842707633972,0.0,1.57000005245209,1.0,1.0,73.129997253418,0.877904295921326,7.38347673416138,0.499600201845169,0.261501520872116,97.1862487792969,16.0564842224121,0.248860046267509,1.10517168045044,0.179323434829712,-1.0504,0.4,7.29832124710083,15.9987049102783,0.195351764559746,225.167343139648,1.0
-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,2.41041254997253,11.0,0.138393223285675,11.9988374710083,1.58602011203766,0.414201349020004,0.0336671955883503,0.154821395874023,3.91398096084595,0.312004715204239,1.78999996185303,0.0,0.0,0.0,12.5988855361938,16.5983848571777,7.89288759231567,0.110931016504765,73.1285552978516,12.7032070159912,15.6546773910522,2.04077744483948,24.5328044891357,10.2161,0.0454545454545455,6.4122486114502,78.9263610839844,0.107774540781975,658.805358886719,0.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,0.0,0.0979098305106163,11.9985990524292,0.571354269981384,0.0,0.0,0.213751569390297,0.0,0.0,1.46000003814697,0.0,0.0,18.4599990844727,0.83491849899292,6.25295686721802,0.445177972316742,0.357280254364014,56.4789352416992,13.4176559448242,0.0,0.0,0.0,1.4122,0.714285714285714,2.18761134147644,34.9701538085938,0.147497594356537,309.017547607422,0.0
-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%2C1H3,0.360325306653976,3.0,0.0796623229980469,11.9989995956421,1.02736270427704,0.126679942011833,0.0240562614053488,0.195140868425369,8.0069055557251,0.0335447043180466,1.89999997615814,1.0,0.516397774219513,89.870002746582,2.55233263969421,9.8278579711914,1.69061100482941,0.231047660112381,153.261199951172,22.4805183410645,1.1070761680603,0.969416081905365,1.09820675849915,0.9507,0.388888888888889,5.51401901245117,16.0170001983643,0.122897759079933,414.267761230469,2.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.265480935573578,2.0,0.00866694282740355,11.9985628128052,0.0475498959422112,0.131445854902267,0.0277777779847383,0.373133480548859,4.29827976226807,0.043919637799263,1.67999994754791,0.0,0.0,34.1399993896484,1.36876165866852,8.75554656982422,0.80453473329544,0.226421847939491,46.8987998962402,6.048828125,0.537419259548187,0.705118358135223,0.427615135908127,2.7714,0.1,15.1521759033203,34.9693794250488,0.267208397388458,349.648834228516,2.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0833333358168602,1.0,0.0168479885905981,11.8500003814697,0.100126720964909,0.0721687823534012,0.0320750139653683,0.292192727327347,3.04182171821594,0.0160375069826841,1.89999997615814,0.0,0.0,38.0499992370605,0.940455734729767,7.87838125228882,0.534377872943878,0.34882789850235,78.5940093994141,7.42565584182739,0.138888895511627,0.20412415266037,0.096225045621395,0.9722,0.125,15.1744470596313,14.0040798187256,0.192207485437393,286.472869873047,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.100000001490116,0.0,0.0738808140158653,11.9989995956421,0.798055052757263,0.0,0.0,0.1517314016819,0.0,0.0,2.00999999046326,1.0,1.0,32.6699981689453,1.65503239631653,7.83963680267334,0.874708950519562,0.266992032527924,147.5693359375,21.295726776123,0.207735031843185,0.20412415266037,0.211535513401031,2.57,0.7,0.047181386500597,16.0168170928955,0.0736788734793663,417.011901855469,1.0
-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%29,0.301184475421906,2.0,0.0449267029762268,11.8500003814697,0.550724267959595,0.117851130664349,0.0277777779847383,0.13327893614769,6.69682168960571,0.0335307456552982,2.00999999046326,0.0,0.0,64.8499984741211,1.48331451416016,8.52972888946533,0.830141961574554,0.298197209835052,142.026977539062,13.7784843444824,0.330740511417389,0.81649661064148,0.331461280584335,1.4822,0.230769230769231,9.29059600830078,15.9959211349487,0.167110800743103,341.280059814453,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0714285746216774,0.0,5.22452220375058e-11,11.9978256225586,1.21216148230019e-10,0.0,0.0,0.338144659996033,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.142857149243355,3.66421484947205,0.0,0.25,19.9628410339355,4.81199979782104,0.0,0.666666686534882,0.0,1.991,0.0,11.8067922592163,19.0020332336426,0.5,202.449340820312,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.142576977610588,2.0,0.0136697348207235,11.8500003814697,0.0944084525108337,0.142258897423744,0.0277777779847383,0.226152062416077,5.65685415267944,0.0237628296017647,2.00999999046326,,0.0,29.4599990844727,1.0724231004715,7.40144920349121,0.58222097158432,0.436047166585922,88.0504531860352,10.6616563796997,0.208409935235977,0.492799282073975,0.169471442699432,1.4008,0.111111111111111,14.8520812988281,15.9959182739258,0.263501137495041,268.207733154297,
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.46349477767944,2.0,0.03374083340168,11.9985370635986,0.354951500892639,0.615596115589142,0.117107070982456,0.187060251832008,6.87156677246094,0.171335071325302,1.67999994754791,1.0,0.0,62.6800003051758,3.29388976097107,13.2208757400513,2.54415130615234,0.229636758565903,100.801490783691,11.8088283538818,2.9832911491394,2.35380864143372,3.666170835495,3.1964,0.117647058823529,7.66463851928711,34.9710578918457,0.277622014284134,407.352783203125,2.0
-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%2C1H3,1.03051054477692,0.0,0.138681337237358,11.9884386062622,1.69070661067963,0.594116032123566,0.225366085767746,0.315650761127472,17.0301761627197,0.301487296819687,2.67000007629395,1.0,0.0,96.3000030517578,5.20849990844727,10.6020040512085,3.59655332565308,0.153866082429886,234.071166992188,32.8717613220215,3.05313563346863,2.11449432373047,3.0152735710144,0.2374,0.037037037037037,6.18728733062744,16.0066509246826,0.11800279468298,377.097351074219,2.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0456435456871986,0.0,0.131136745214462,11.9965486526489,0.535711526870728,0.0,0.0,0.236484199762344,0.5,0.0,1.46000003814697,0.0,0.0,53.310001373291,0.281056076288223,5.3898344039917,0.136718511581421,0.349160969257355,53.0927200317383,9.56844902038574,0.0322748608887196,0.40824830532074,0.0,0.5157,0.4,13.6725988388062,15.9982585906982,0.295053899288177,166.99299621582,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,5.91664994775698e-10,11.9530916213989,1.60571056451175e-09,0.0,0.0,0.261630088090897,0.0,0.0,1.67999994754791,0.0,0.0,23.7900009155273,0.0912870913743973,5.33800506591797,0.0,0.745722830295563,46.1554069519043,3.93962097167969,0.0,0.0,0.0,0.69598,0.0,46.9137153625488,14.0499544143677,0.416630834341049,214.438507080078,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.857142865657806,0.0,0.239410102367401,11.998706817627,0.721206545829773,0.0,0.0,0.287034839391708,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.71428573131561,9.74158191680908,0.0,0.25,10.6059846878052,3.86641407012939,0.0,0.666666686534882,0.0,2.5938,0.2,15.3477277755737,34.9720077514648,0.354643374681473,271.785980224609,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,0.152770042419434,11.9938325881958,0.50840950012207,0.0,0.0,0.193015828728676,0.0,0.0,1.46000003814697,0.0,0.0,24.0599994659424,0.25,5.2450270652771,0.0,0.497684478759766,62.0604209899902,8.74565601348877,0.0,0.0,0.0,-0.6598,0.333333333333333,10.685694694519,14.0092763900757,0.268374055624008,261.990997314453,0.0
-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,0.717335224151611,6.0,0.141317918896675,11.8500003814697,1.95732581615448,0.861536383628845,0.148728296160698,0.407802909612656,25.5196952819824,0.193665519356728,3.22000002861023,0.0,0.0,66.7600021362305,4.31972551345825,13.1256303787231,3.20492029190063,0.195106759667397,231.039154052734,18.178897857666,2.65164566040039,1.80543994903564,3.36120462417603,3.5601,0.0740740740740741,6.81772565841675,15.9979343414307,0.159760817885399,425.093383789062,1.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.133333340287209,1.0,0.115639470517635,11.8500003814697,0.810615181922913,0.0589255653321743,0.0320750139653683,0.231156274676323,4.74510288238525,0.0160375069826841,1.89999997615814,0.0,0.0,58.6100006103516,1.15427267551422,8.58138084411621,0.661759674549103,0.332759171724319,79.0312652587891,8.08565616607666,0.257582873106003,0.402368932962418,0.206043154001236,0.8649,0.1,10.3294973373413,15.9949178695679,0.212690487504005,292.271270751953,0.0
-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%2C1H3,0.564284384250641,5.0,0.0489251725375652,11.8500003814697,0.688022136688232,0.619346439838409,0.153896108269691,0.159499153494835,17.9952964782715,0.218667790293694,2.77999997138977,1.0,0.0,40.5400009155273,3.32010507583618,10.1284475326538,2.44508051872253,0.264260560274124,140.351745605469,15.8296909332275,1.7175041437149,1.29794895648956,1.9637246131897,3.1085,0.1,8.14295959472656,15.9959230422974,0.209171205759048,387.2265625,1.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.588477849960327,4.0,0.00139246438629925,11.9985628128052,0.00792750902473927,0.222222223877907,0.020833333954215,0.388670146465302,5.11154460906982,0.0828964710235596,1.67999994754791,0.0,0.0,26.0200004577637,1.88746237754822,9.72657775878906,1.37034583091736,0.422529369592667,41.4203491210938,4.97282791137695,1.34548366069794,0.952529728412628,1.3047057390213,3.229,0.0,8.84805202484131,34.9710578918457,0.175448760390282,337.680816650391,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.516346037387848,4.0,0.0261712204664946,11.8900003433228,0.211562722921371,0.222222223877907,0.020833333954215,0.33074963092804,5.65685415267944,0.0745281279087067,2.33999991416931,0.0,0.0,26.0200004577637,1.88237142562866,8.58035278320312,0.982852399349213,0.471282511949539,97.6148147583008,13.5516910552979,0.882540822029114,0.942809045314789,1.17420744895935,2.194,0.0,8.71690082550049,14.0030784606934,0.19353649020195,338.340362548828,0.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.801852881908417,6.0,0.0133035834878683,11.9985628128052,0.0862613022327423,0.206568524241447,0.015625,0.39053538441658,0.0,0.0955731347203255,1.24000000953674,0.0,0.0,34.1399993896484,3.62600493431091,11.2744207382202,2.02002215385437,0.143447697162628,33.8514213562012,3.35599994659424,3.18857359886169,1.4066948890686,4.06783056259155,5.385,0.0714285714285714,5.83779001235962,34.9729766845703,0.203607723116875,458.091278076172,2.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.371153742074966,0.0,3.68428274000188e-11,11.998706817627,1.01675556862801e-10,0.0,0.0,0.394829958677292,1.0,0.0,1.35000002384186,0.0,0.0,0.0,0.742307484149933,8.80775833129883,0.0,0.384534329175949,41.1505508422852,2.35320711135864,0.0,0.40824830532074,0.0,2.5017,0.0,32.1631278991699,34.9710578918457,0.531400680541992,350.703155517578,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.382951110601425,0.0,0.137389555573463,11.9988508224487,0.993032336235046,0.0,0.0,0.184145212173462,3.61440801620483,0.0,1.46000003814697,0.0,0.0,80.9199981689453,2.78131771087646,8.9259614944458,1.40377366542816,0.212026298046112,77.9703521728516,15.6984844207764,1.10625565052032,0.856304705142975,1.08679091930389,-0.7802,0.454545454545455,5.74239301681519,78.91943359375,0.114851489663124,250.490051269531,0.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.522997319698334,5.0,0.0358103476464748,11.8500003814697,0.520842969417572,0.628175258636475,0.153896108269691,0.14753033220768,17.9952964782715,0.218667790293694,2.89000010490417,0.0,0.0,32.5900001525879,3.06816649436951,10.0872745513916,2.38791012763977,0.337852209806442,172.494079589844,15.5316905975342,1.57566940784454,1.21787130832672,1.79495334625244,3.8657,0.0526315789473684,11.9597082138062,15.9949188232422,0.21260978281498,444.389251708984,0.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.333333343267441,0.0,0.104693494737148,11.9985628128052,0.628351807594299,0.0,0.0,0.323460757732391,2.30940103530884,0.0,1.78999996185303,0.0,0.0,9.22999954223633,1.76840019226074,8.07851314544678,0.614792108535767,0.471962869167328,76.2380523681641,15.8744840621948,0.546750724315643,0.577350258827209,0.59486597776413,2.2576,0.5,4.81186580657959,34.9701538085938,0.0953378081321716,356.561920166016,0.0
-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%29,0.55485999584198,0.0,0.106026411056519,11.9962921142578,1.00980412960052,0.601661562919617,0.115754850208759,0.21638385951519,4.27112150192261,0.145443856716156,1.35000002384186,1.0,1.0,141.300003051758,2.87000226974487,9.42023468017578,1.90305685997009,0.137538269162178,163.31819152832,22.707311630249,1.46273601055145,1.34810972213745,1.59013366699219,-2.9253,0.111111111111111,2.85936164855957,16.0,0.0746685117483139,290.695434570312,0.0
-InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.462432771921158,6.0,0.0278620701283216,11.8500003814697,0.380365192890167,0.350732952356339,0.0481125228106976,0.143641516566277,15.0080585479736,0.073350615799427,2.33999991416931,0.0,0.0,92.5,2.39420700073242,9.7813892364502,1.44647336006165,0.226853340864182,157.650329589844,11.7984838485718,0.868088901042938,1.27614235877991,0.989021480083466,1.9292,0.0588235294117647,7.37792062759399,15.9959230422974,0.137753054499626,368.401672363281,0.0
-InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.406117677688599,2.0,0.0239951945841312,11.9962186813354,0.391393184661865,0.117851130664349,0.0277777779847383,0.149237677454948,8.87303447723389,0.0252291187644005,2.33999991416931,0.0,0.0,58.560001373291,1.92988407611847,8.79890060424805,1.28148639202118,0.267105460166931,196.068984985352,22.1185188293457,0.541820108890533,1.10517168045044,0.450009286403656,1.7947,0.375,6.78531932830811,15.998706817627,0.143079861998558,424.489044189453,1.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.398974478244781,5.0,0.0635479763150215,11.8500003814697,0.880318462848663,0.326454192399979,0.0518340393900871,0.134731099009514,12.8742036819458,0.0649764463305473,2.33999991416931,0.0,0.0,87.2900009155273,2.17405438423157,8.73480319976807,1.28828120231628,0.215298101305962,149.498901367188,14.1476907730103,0.60065895318985,1.16832792758942,0.643736004829407,2.2255,0.117647058823529,2.93083095550537,15.9949188232422,0.0862710773944855,399.649658203125,0.0
-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,0.890355944633484,8.0,,11.9985237121582,,0.536491930484772,0.0520833320915699,,12.8930206298828,0.152568072080612,2.11999988555908,0.0,0.0,18.4599990844727,3.85741233825684,9.7629337310791,2.19124722480774,,,9.88482761383057,1.77332270145416,1.60947573184967,2.30344223976135,6.1982,0.0,,34.9720077514648,,,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%2920,4.87904167175293,0.0,0.254110544919968,11.9985313415527,1.66711366176605,10.947527885437,3.82886695861816,0.342930942773819,0.0,11.9094018936157,1.35000002384186,0.0,0.0,17.0699996948242,15.3058862686157,16.7201957702637,13.9175109863281,0.161628842353821,17.3575382232666,5.15799999237061,44.4492645263672,4.49102544784546,89.2619247436523,4.6182,0.0,6.8860969543457,34.9779205322266,0.125341817736626,470.344207763672,1.0
-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%29,2.28796982765198,4.0,0.057684239000082,11.9883632659912,1.93126094341278,0.194434314966202,0.0561312772333622,0.110857754945755,19.7639865875244,0.0477074943482876,3.66000008583069,0.0,0.0,93.0599975585938,5.6122579574585,10.7343349456787,3.18227863311768,0.132708176970482,534.420166015625,42.9170379638672,2.63524985313416,3.35184407234192,1.97200894355774,3.2238,0.393939393939394,2.01062917709351,16.0066566467285,0.101643837988377,688.55859375,2.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.227670907974243,2.0,0.0174464751034975,11.9935121536255,0.100783206522465,0.16666667163372,0.0277777779847383,0.414957940578461,4.29827976226807,0.0438152849674225,2.11999988555908,0.0,0.0,26.0200004577637,1.18846142292023,8.04589366912842,0.586787641048431,0.505981922149658,68.0221786499023,9.17886257171631,0.323895931243896,0.471404522657394,0.286372244358063,1.5772,0.0,9.80577850341797,14.0090999603271,0.207780539989471,292.395690917969,0.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.531864583492279,4.0,0.0170118194073439,11.9985513687134,0.123543992638588,0.198741674423218,0.020833333954215,0.355459481477737,5.67623996734619,0.0696903541684151,1.67999994754791,0.0,0.0,63.3199996948242,1.93597447872162,9.81963443756104,1.18255412578583,0.276223540306091,83.8013000488281,6.60403490066528,1.09116661548615,1.18624353408813,1.3230996131897,0.9391,0.0833333333333333,6.4977560043335,34.9701538085938,0.24678273499012,338.452209472656,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.129099443554878,2.0,2.2290027601457e-08,11.9963550567627,1.11554349757625e-07,0.16666667163372,0.0277777779847383,0.442315936088562,4.29827976226807,0.0248451996594667,1.89999997615814,,0.0,40.4599990844727,0.881731867790222,6.95473098754883,0.464163094758987,0.400645881891251,58.9209175109863,6.559241771698,0.16243277490139,0.471404522657394,0.137870818376541,1.0978,0.0,13.9315366744995,15.9982585906982,0.244030743837357,195.154006958008,
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.281375914812088,3.0,0.00222115777432919,11.9989995956421,0.0152248637750745,0.175366476178169,0.0240562614053488,0.3549724817276,5.85380077362061,0.0385360643267632,1.57000005245209,0.0,0.0,86.1800003051758,1.25118947029114,8.16389083862305,0.718813240528107,0.317841172218323,64.1405792236328,7.58844900131226,0.44450169801712,0.993793487548828,0.444592177867889,1.2824,0.0909090909090909,6.94600677490234,16.0168724060059,0.152903541922569,306.984954833984,2.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.139235034584999,1.0,0.0444427616894245,11.8500003814697,0.373475342988968,0.0721687823534012,0.0320750139653683,0.188798874616623,3.58146524429321,0.0160375069826841,1.78999996185303,0.0,0.0,68.1399993896484,1.09902834892273,8.39475631713867,0.652855813503265,0.262751519680023,90.3203887939453,9.83886337280273,0.166254609823227,0.61237245798111,0.151855111122131,1.0959,0.272727272727273,9.80255317687988,15.9949178695679,0.173533409833908,281.326812744141,0.0
-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%29,0.268401712179184,3.0,0.0474201142787933,11.9945430755615,0.398379147052765,0.329943060874939,0.0562950782477856,0.285540342330933,2.62074136734009,0.0619459673762321,1.35000002384186,1.0,2.00685381889343,84.2300033569336,1.77726233005524,9.06374835968018,1.17343592643738,0.221707463264465,113.440582275391,14.3236560821533,0.745739877223969,0.674534440040588,0.703365445137024,0.4705,0.142857142857143,4.73412227630615,15.9949188232422,0.12629446387291,331.222686767578,1.0
-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%29,0.726524353027344,5.0,0.146266058087349,,2.08210563659668,0.550861835479736,0.0763120427727699,0.267412841320038,15.4732446670532,0.127887472510338,2.23000001907349,0.0,0.534522473812103,,3.80561757087708,,2.55776834487915,0.155796647071838,232.570877075195,21.5064830780029,1.73463225364685,2.07798218727112,2.08953762054443,1.4918,0.148148148148148,0.656168341636658,,0.126748040318489,476.496429443359,4.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.15811388194561,0.0,0.0623694397509098,11.9989995956421,0.313233941793442,0.0,0.0,0.32806533575058,1.0,0.0,1.67999994754791,0.0,0.0,32.5900001525879,0.682377934455872,6.81850528717041,0.0707106813788414,0.520833790302277,82.671875,9.83886337280273,0.0707106813788414,0.288675129413605,0.0,1.2465,0.2,16.6868495941162,16.0009727478027,0.483215779066086,254.286407470703,0.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.186996042728424,2.0,0.0154006648808718,11.9962692260742,0.137689858675003,0.107038088142872,0.0277777779847383,0.356041997671127,6.5518536567688,0.0252291187644005,2.11999988555908,0.0,0.0,53.310001373291,1.4420211315155,9.01569557189941,0.943641483783722,0.285560727119446,91.843879699707,13.941276550293,0.477492660284042,0.636082768440247,0.459032356739044,1.9687,0.25,1.07348275184631,15.9982604980469,0.18167807161808,281.975524902344,0.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.3673355281353,0.0,0.0429804809391499,11.9944725036621,0.388377875089645,0.131445854902267,0.0456435456871986,0.259225457906723,3.94154000282288,0.0684653222560883,2.00999999046326,1.0,0.0,,1.78940272331238,8.79600811004639,1.17254662513733,0.320646792650223,128.349334716797,19.0656909942627,0.67358535528183,0.6910440325737,0.678319931030273,0.5734,0.181818181818182,3.16868472099304,15.9959192276001,0.294728338718414,338.457916259766,1.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.342325538396835,2.0,0.0891995131969452,11.9984741210938,0.770273566246033,0.107038088142872,0.0215165745466948,0.235166862607002,6.4474196434021,0.0259728021919727,2.00999999046326,0.0,0.0,75.5400009155273,1.71044015884399,9.96507358551025,0.957914292812347,0.359598189592361,122.397117614746,14.5320701599121,0.567628145217896,0.70412415266037,0.567660868167877,1.8992,0.181818181818182,11.6607360839844,31.972677230835,0.230515018105507,370.185638427734,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.241202265024185,3.0,0.0285027343779802,11.8500003814697,0.331483572721481,0.19001992046833,0.0598527938127518,0.186718925833702,10.1704950332642,0.0423489958047867,2.45000004768372,0.0,0.0,41.4599990844727,2.03517818450928,9.02811431884766,1.29377436637878,0.30444672703743,108.501014709473,12.55006980896,0.454688489437103,0.61237245798111,0.462386935949326,3.8281,0.1875,3.48804473876953,15.9949188232422,0.157541796565056,469.599365234375,1.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.355648905038834,3.0,0.00261551863513887,11.9935512542725,0.0151830138638616,0.20412415266037,0.0240562614053488,0.421891778707504,5.85380077362061,0.0550550147891045,1.78999996185303,0.0,0.0,52.0400009155273,1.28393113613129,8.60813617706299,0.726155757904053,0.364190459251404,73.6962661743164,6.75244903564453,0.461769163608551,0.760079681873322,0.50458174943924,1.5044,0.0,7.75511074066162,34.9688529968262,0.150138646364212,320.409454345703,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.12855489552021,0.0,0.0876414328813553,11.9989995956421,0.631212472915649,0.0,0.0,0.201274290680885,2.38110160827637,0.0,1.78999996185303,0.0,0.0,34.1399993896484,1.0364955663681,7.84538078308105,0.583597242832184,0.265893131494522,85.7761840820312,13.2812767028809,0.297906488180161,0.5,0.158441662788391,2.4902,0.375,9.91975784301758,16.0168704986572,0.208365708589554,360.37939453125,2.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.117851130664349,0.0,0.12396551668644,11.9970207214355,0.411713689565659,0.0,0.0,0.195940524339676,2.0,0.0,1.57000005245209,0.0,0.0,32.7599983215332,0.439337313175201,5.44575548171997,0.105409257113934,0.515052974224091,61.7961387634277,8.47524166107178,0.0,0.20412415266037,0.0,-0.6225,0.2,17.9097785949707,15.9977836608887,0.275024473667145,175.477157592773,0.0
-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%2C1-4H3,1.41102302074432,0.0,0.253763198852539,11.996636390686,3.96802091598511,0.516591250896454,0.105379417538643,0.338216602802277,26.1195201873779,0.245634317398071,3.54999995231628,0.0,0.0,72.8300018310547,6.93497276306152,12.2281122207642,5.06989574432373,0.173713371157646,365.523620605469,45.1034507751465,3.91983461380005,2.3577835559845,5.15105819702148,4.19550000000001,0.225806451612903,2.66157174110413,15.9997577667236,0.117290712893009,580.686279296875,2.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.333319813013077,6.0,0.00189425621647388,11.9975233078003,0.0119496015831828,0.222222223877907,0.015625,0.383506298065186,0.0,0.0416649766266346,1.46000003814697,0.0,0.0,52.0400009155273,1.33128607273102,7.48176908493042,0.670612394809723,0.212510630488396,77.8601684570312,7.86482810974121,0.608342826366425,1.15470051765442,0.623713552951813,1.4074,0.0,4.31241989135742,19.0020370483398,0.140734255313873,239.970489501953,0.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.357958495616913,3.0,0.0228026118129492,11.9989995956421,0.168454021215439,0.146608799695969,0.0240562614053488,0.324751079082489,5.85380077362061,0.0455728359520435,1.57000005245209,,0.0,68.2799987792969,1.60023438930511,8.25090026855469,0.908044517040253,0.194819450378418,58.6761360168457,9.0712423324585,0.643627762794495,1.20511829853058,0.635187149047852,2.8578,0.153846153846154,8.86608219146729,16.0169982910156,0.202244848012924,393.0615234375,
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.20412415266037,0.0,0.0407084077596664,11.8900003433228,0.18016904592514,0.0,0.0,0.331148207187653,1.0,0.0,2.00999999046326,0.0,0.0,0.0,0.348461717367172,7.23342752456665,0.0,0.274197518825531,72.0683517456055,8.74565601348877,0.0,0.40824830532074,0.0,1.7485,0.25,12.7363815307617,12.1100559234619,0.171055272221565,330.000122070312,0.0
-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%29,0.580405831336975,4.0,0.0984313115477562,11.8500003814697,1.20613121986389,0.214363172650337,0.0561312772333622,0.338494509458542,17.0809097290039,0.0661011636257172,2.55999994277954,0.0,0.0,65.1800003051758,3.21336913108826,11.2746505737305,2.22429800033569,0.215536266565323,199.589065551758,15.0852766036987,1.33400309085846,1.36557853221893,1.73180627822876,1.9686,0.0454545454545455,5.72696685791016,34.9688529968262,0.129583105444908,453.677459716797,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.144337564706802,0.0,0.121291793882847,11.9946517944336,0.533839046955109,0.0,0.0721687823534012,0.23797918856144,1.0,0.0,1.67999994754791,0.0,0.0,25.7800006866455,1.02604758739471,7.11350584030151,0.649519026279449,0.471505552530289,76.2122116088867,12.2520704269409,0.216506347060204,0.288675129413605,0.0,0.7181,0.0,6.88794469833374,14.0082683563232,0.193905726075172,265.553253173828,0.0
-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%2C1H3,0.34552201628685,1.0,0.125301152467728,11.9943561553955,1.47642743587494,0.117851130664349,0.10424380004406,0.309456706047058,12.4115562438965,0.0601851865649223,2.67000007629395,0.0,0.0,,3.36460781097412,10.8809442520142,2.48328709602356,0.233708947896957,218.229110717773,24.3049335479736,1.33257591724396,0.68014669418335,1.63378167152405,2.6283,0.222222222222222,2.94850397109985,15.9959230422974,0.198366895318031,478.452209472656,1.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.553819298744202,0.0,0.131418362259865,11.9985990524292,0.986288189888,0.0,0.0,0.316394746303558,1.0,0.0,1.12999999523163,0.0,0.0,54.5699996948242,1.21125984191895,8.39773941040039,0.517270445823669,0.227560520172119,93.3323135375977,22.6784496307373,0.386088639497757,1.33502495288849,0.272350877523422,2.6804,0.4,4.49110078811646,34.970157623291,0.363705605268478,355.269653320312,1.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.01856088638306,0.0,0.112586975097656,11.9963550567627,0.680669069290161,0.267528623342514,0.050458237528801,0.277482330799103,2.94168281555176,0.108646027743816,1.67999994754791,0.0,0.0,38.689998626709,1.93882322311401,11.7190961837769,1.18412029743195,0.324988603591919,75.2639007568359,19.4472770690918,0.96075040102005,0.70412415266037,1.11569237709045,0.5437,0.2,15.2249794006348,126.904472351074,0.173536017537117,269.60693359375,0.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.292471557855606,0.0,0.16836342215538,11.9968357086182,0.923707067966461,0.184195280075073,0.0340206921100616,0.241818010807037,5.41988611221313,0.0531596653163433,1.67999994754791,0.0,0.0,66.7600021362305,1.49394929409027,7.39882612228394,0.856784701347351,0.272417098283768,76.1181564331055,13.8060703277588,0.445083528757095,0.675528645515442,0.467351496219635,-0.1623,0.1,8.26240825653076,15.9989624023438,0.146140590310097,178.993057250977,1.0
-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%29,0.510998368263245,1.0,0.172921255230904,11.8500003814697,1.54611420631409,0.244569525122643,0.0497526861727238,0.281994253396988,7.9133334159851,0.0531877316534519,2.33999991416931,0.0,0.0,65.1800003051758,3.00131630897522,11.9546918869019,2.04045033454895,0.217442318797112,117.830833435059,17.9448986053467,2.14442944526672,1.00236427783966,1.9278998374939,1.0897,0.117647058823529,7.25142955780029,15.9959230422974,0.13725620508194,303.351715087891,0.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.77655053138733,1.0,0.0459871962666512,11.9985513687134,0.271031081676483,0.0510310381650925,0.0320750139653683,0.321422666311264,3.04182171821594,0.0160375069826841,1.89999997615814,0.0,0.0,0.0,1.75576961040497,11.6391286849976,1.0050995349884,0.178326770663261,51.9807395935059,6.72603511810303,1.47436606884003,1.51036298274994,1.23841691017151,3.5133,0.1,11.5870513916016,34.9710578918457,0.469980090856552,375.516143798828,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.111803397536278,0.0,0.0597062893211842,11.9966878890991,0.174712151288986,0.0,0.0,0.262157827615738,0.0,0.0,1.46000003814697,0.0,0.0,44.0800018310547,0.0,5.17695713043213,0.0,0.552041709423065,41.1522445678711,5.46603488922119,0.0,0.577350258827209,0.0,0.5416,0.0,19.8405609130859,15.9979419708252,0.346942931413651,163.740005493164,0.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,0.148061618208885,11.9966878890991,0.574009597301483,0.0,0.0,0.162293165922165,0.0,0.0,1.35000002384186,0.0,0.0,58.2799987792969,0.256140977144241,5.73975563049316,0.0645497217774391,0.427302539348602,79.5491790771484,7.42565584182739,0.0,0.0,0.0,-1.558,0.5,22.7075252532959,15.9979429244995,0.227306678891182,211.947647094727,0.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0154656386002898,11.9886989593506,0.104618564248085,0.0,0.0,0.153757572174072,0.0,0.0,2.00999999046326,0.0,0.0,17.0699996948242,0.493239730596542,6.97365760803223,0.220622062683105,0.513765335083008,92.7380142211914,9.70365619659424,0.0,0.0,0.0,1.3176,0.333333333333333,27.5802917480469,16.0059242248535,0.245679840445518,327.736358642578,1.0
-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%2C1H2,2.91401886940002,0.0,0.239077046513557,11.9985237121582,1.70467555522919,3.69101715087891,1.21997487545013,0.239345327019691,4.0,3.18710446357727,2.00999999046326,0.0,0.0,12.5299997329712,10.0797109603882,15.5097017288208,8.34370040893555,0.291356205940247,83.4374618530273,13.1816558837891,17.6573753356934,2.89746475219727,29.6060199737549,4.4814,0.0,9.58360576629639,34.9739608764648,0.181461408734322,475.214538574219,0.0
-InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.928559720516205,4.0,0.171662271022797,11.9985179901123,1.88300633430481,0.262891709804535,0.0555555559694767,0.171994179487228,17.8274536132812,0.0907718539237976,2.55999994277954,0.0,0.0,0.0,3.33669304847717,12.4378805160522,2.30640721321106,0.151251628994942,85.2712478637695,10.4256563186646,1.83879125118256,1.35512804985046,2.10089945793152,6.1879,0.105263157894737,10.6438302993774,34.9720077514648,0.206479996442795,507.389251708984,0.0
-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%29,0.762588500976562,2.0,0.0783550292253494,11.9962062835693,1.15602362155914,0.0897791907191277,0.0277777779847383,0.264180451631546,7.83986806869507,0.0379752777516842,2.23000001907349,1.0,0.0,83.0599975585938,3.76006984710693,12.058536529541,2.68220210075378,0.206293284893036,235.943344116211,30.1849327087402,2.18480658531189,1.69935870170593,2.49317145347595,1.9416,0.368421052631579,7.14399814605713,31.9720726013184,0.182953238487244,409.888214111328,3.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.16666667163372,0.0,0.115308277308941,11.9970207214355,0.333488494157791,0.0,0.0,0.220627307891846,1.0,0.0,1.67999994754791,0.0,0.0,12.5299997329712,0.333333343267441,5.21050453186035,0.0,0.910916030406952,40.3106651306152,8.47524166107178,0.0,0.288675129413605,0.0,0.4051,0.0,34.3210716247559,15.9974164962769,0.192297324538231,186.350967407227,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.185892507433891,2.0,0.0532803535461426,11.9962491989136,0.554893732070923,0.117851130664349,0.0277777779847383,0.132882237434387,7.00378656387329,0.0309820845723152,2.45000004768372,0.0,0.0,9.22999954223633,1.53909397125244,8.6657886505127,0.928285896778107,0.454656660556793,162.610214233398,15.0344839096069,0.374536633491516,0.40824830532074,0.313606858253479,2.4237,0.272727272727273,13.6214075088501,15.9979438781738,0.0980195105075836,448.748992919922,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,0.0994084030389786,11.789999961853,0.737764298915863,0.0,0.0,0.166555166244507,0.0,0.0,1.89999997615814,0.0,0.0,24.0599994659424,0.617799282073975,6.87429809570312,0.288675129413605,0.293639183044434,103.167327880859,13.118483543396,0.0,0.0,0.0,0.4526,0.714285714285714,2.94910001754761,14.0040798187256,0.163795292377472,348.292327880859,0.0
-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%2C1-2H3,2.38955235481262,10.0,0.0768610537052155,11.9961137771606,1.89847588539124,2.13546872138977,0.451509565114975,0.120890334248543,9.4207944869995,1.11588370800018,3.44000005722046,0.0,0.0,230.119995117188,10.8157520294189,14.961874961853,9.58610534667969,0.0916309207677841,343.520690917969,27.8825531005859,11.7946004867554,4.60733795166016,18.5774345397949,1.1088,0.0,2.91747069358826,16.0063915252686,0.0510170608758926,383.337371826172,4.0
-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%29,0.453576654195786,2.0,0.0547618344426155,11.9962186813354,0.759885251522064,0.107038088142872,0.0277777779847383,0.239302769303322,10.774712562561,0.0277777779847383,1.89999997615814,0.0,0.0,145.240005493164,2.44205474853516,8.71062088012695,1.28039717674255,0.144395083189011,164.473556518555,18.3141040802002,0.537046194076538,1.5618349313736,0.477456748485565,-2.5259,0.35,4.62212181091309,16.0000019073486,0.120889738202095,282.464752197266,2.0
-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%2C1H3,0.816502928733826,4.0,0.10263279825449,11.8500003814697,1.39452493190765,0.25,0.0555555559694767,0.370410561561584,15.5791988372803,0.0907718539237976,2.67000007629395,0.0,0.0,46.5299987792969,3.59878826141357,11.7646942138672,2.27206492424011,0.230252236127853,263.457763671875,19.0188980102539,1.81020605564117,1.66637456417084,2.07993912696838,3.7924,0.227272727272727,3.37702083587646,34.969856262207,0.188046604394913,630.13037109375,1.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.89687442779541,7.0,0.114723145961761,11.9985237121582,1.17746520042419,0.374108165502548,0.0448895953595638,0.144476056098938,12.614465713501,0.147867605090141,2.23000001907349,0.0,0.0,0.0,4.38945341110229,11.8445825576782,2.48529291152954,0.147448465228081,88.4813690185547,7.56603479385376,2.89048099517822,1.32092034816742,3.57990097999573,6.6206,0.0555555555555556,9.45716094970703,34.9729766845703,0.141034826636314,529.982238769531,0.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.183508217334747,11.9948453903198,0.380196332931519,0.0,0.0,0.334104955196381,0.0,0.0,1.57000005245209,0.0,0.0,21.9400005340576,0.0,4.61493253707886,0.0,1.0,197.16926574707,6.12603521347046,0.0,0.0,0.0,0.1326,0.0,64.1179428100586,14.0080547332764,0.389146417379379,413.13427734375,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0559777691960335,11.9986352920532,0.174442306160927,0.0,0.0,0.22780342400074,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.377964466810226,6.49442768096924,0.0,0.547146081924438,37.8146858215332,5.88603496551514,0.0,0.0,0.0,1.7588,0.0,43.3073654174805,34.9693794250488,0.3219895362854,259.740264892578,0.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.377964466810226,0.0,0.191417247056961,11.9888439178467,0.581591963768005,0.0,0.0,0.254010885953903,1.0,0.0,1.57000005245209,0.0,0.0,17.0699996948242,0.290386110544205,7.23200225830078,0.0,0.601967394351959,83.5492401123047,6.84403514862061,0.0,0.40824830532074,0.0,0.8126,0.25,31.2866115570068,34.9688529968262,0.286625176668167,321.837158203125,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.100000001490116,0.0,0.155226409435272,11.8999996185303,0.704656898975372,0.0721687823534012,0.079056940972805,0.384679168462753,0.0,0.0353553406894207,1.67999994754791,1.0,1.0,32.6699981689453,1.44792556762695,7.06577014923096,0.95886468887329,0.387785345315933,86.2894515991211,12.55006980896,0.207735031843185,0.20412415266037,0.182246178388596,1.0916,0.125,1.97587132453918,15.9949169158936,0.107013434171677,322.386016845703,1.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,2.00590062141418,0.0,0.123658768832684,11.8999996185303,0.968450129032135,2.00969266891479,1.13841998577118,0.398119509220123,0.0,3.33132171630859,1.57000005245209,3.0,0.0,50.9300003051758,7.19453144073486,11.133002281189,5.42447853088379,0.326152205467224,119.699783325195,25.3984832763672,6.78556060791016,1.02923774719238,7.15731143951416,0.622,0.230769230769231,0.230543419718742,31.9720726013184,0.157511442899704,370.490356445312,0.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.17739188671112,4.0,0.0637918934226036,11.9961700439453,1.24365901947021,0.23848395049572,0.0555555559694767,0.0896109864115715,15.3864774703979,0.0789166688919067,2.89000010490417,0.0,0.0,46.5299987792969,3.49818754196167,9.812894821167,1.88724064826965,0.226218432188034,190.137344360352,21.8785190582275,1.28462183475494,2.16528463363647,1.2650591135025,3.0521,0.227272727272727,1.76522970199585,34.9688529968262,0.182699471712112,492.942535400391,1.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.66731642381457e-10,11.998706817627,3.47518680499093e-10,0.0,0.0,0.341068267822266,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,5.86817216873169,0.0,0.631549954414368,26.2440891265869,3.69962096214294,0.0,0.0,0.0,1.3687,0.0,49.3531455993652,34.9693794250488,0.369666755199432,221.852035522461,0.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.178756311535835,11.998706817627,0.393367171287537,0.0,0.0,0.263888984918594,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,5.83542585372925,0.0,0.790209472179413,29.3190689086914,5.88603496551514,0.0,0.0,0.0,1.2451,0.0,57.3295783996582,34.9693794250488,0.226532354950905,215.069152832031,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.175651431083679,11.9989070892334,0.395960748195648,0.0,0.0,0.283678501844406,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,6.99242544174194,0.0,0.74269026517868,29.8920955657959,6.75603485107422,0.0,0.0,0.0,1.4012,0.0,59.5255889892578,78.9185180664062,0.234540984034538,221.862640380859,0.0
-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%2B1,0.454462468624115,1.0,0.125139579176903,11.8500003814697,1.19040632247925,0.334931492805481,0.0887164399027824,0.284811824560165,8.36483192443848,0.0786565616726875,2.00999999046326,1.0,1.0,,2.61842560768127,9.4895658493042,1.76062476634979,0.190218016505241,130.752517700195,18.3141040802002,1.00985062122345,1.15082406997681,1.01169955730438,1.5889,0.222222222222222,5.83431720733643,15.9969272613525,0.114248722791672,310.464050292969,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.262891709804535,2.0,0.0160205159336329,11.8500003814697,0.0996205732226372,0.16666667163372,0.0277777779847383,0.342674762010574,5.11154460906982,0.0438152849674225,2.11999988555908,0.0,0.0,26.0200004577637,1.04212951660156,7.77341508865356,0.670121014118195,0.50722873210907,65.9286346435547,9.17886257171631,0.335636228322983,0.577350258827209,0.258594483137131,1.5772,0.0,10.8159217834473,14.003077507019,0.208133935928345,278.651947021484,0.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.462910056114197,0.0,0.203043282032013,11.9986352920532,0.656946182250977,0.0,0.0,0.251734703779221,1.0,0.0,1.57000005245209,0.0,0.0,0.0,0.98780071735382,8.06100273132324,0.0,0.449470728635788,57.5291023254395,7.39924192428589,0.0,0.40824830532074,0.0,1.8525,0.25,30.2744369506836,34.9701538085938,0.199925646185875,315.930114746094,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.328532844781876,4.0,0.0585348941385746,11.8500003814697,0.79979681968689,0.284517794847488,0.0555555559694767,0.105834156274796,12.3619976043701,0.054755475372076,2.45000004768372,0.0,0.0,61.2700004577637,1.99590170383453,8.46330738067627,1.20782077312469,0.258128225803375,168.734970092773,13.7144842147827,0.456324309110641,0.98559856414795,0.496450453996658,2.6433,0.125,3.52857542037964,15.9949188232422,0.103372484445572,426.892517089844,0.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.096225045621395,1.0,1.25716148602351e-09,11.8500003814697,6.5561893691779e-09,0.0721687823534012,0.0320750139653683,0.361418008804321,3.96540641784668,0.0185185186564922,2.11999988555908,,0.0,17.0699996948242,0.935655236244202,7.6498818397522,0.531606316566467,0.507710754871368,62.0564994812012,7.51724195480347,0.14158596098423,0.20412415266037,0.100263215601444,1.4991,0.125,24.0453586578369,15.9949159622192,0.255588263273239,264.247833251953,
-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%2C1-3H2,2.90192461013794,0.0,0.260613977909088,11.9985313415527,1.83014309406281,2.1923816204071,0.590085685253143,0.298896223306656,2.0800838470459,2.27311015129089,1.67999994754791,0.0,0.0,0.0,9.730149269104,16.3920059204102,7.54607057571411,0.124163895845413,40.3997001647949,12.105655670166,20.5641345977783,2.72565174102783,33.6108856201172,5.3777,0.105263157894737,6.09553146362305,34.9759330749512,0.163230746984482,450.780578613281,0.0
-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%2C2-3H3,1.70344305038452,0.0,0.125356763601303,11.988395690918,1.7546546459198,1.03485023975372,0.368305385112762,0.22486138343811,22.7578048706055,0.773914039134979,3.54999995231628,0.0,0.0,43.3699989318848,7.97078561782837,12.5465898513794,6.85861444473267,0.189779549837112,280.495330810547,34.4417953491211,8.05725002288818,2.56876659393311,11.0749111175537,4.0633,0.0714285714285714,0.0972847118973732,16.0061473846436,0.166522175073624,528.461120605469,2.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.283186197280884,3.0,0.0472290441393852,11.9984836578369,0.438045114278793,0.184195280075073,0.0144337564706802,0.190839037299156,4.24583578109741,0.0360260978341103,1.78999996185303,0.0,0.0,84.8099975585938,1.46000862121582,9.25635623931885,1.08458745479584,0.344647526741028,124.747833251953,15.8520698547363,0.562226474285126,0.78147441148758,0.506179809570312,1.4234,0.181818181818182,17.8930568695068,31.972677230835,0.219496220350266,345.802276611328,0.0
-InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,0.795037984848022,0.0,0.214753717184067,11.8900003433228,3.93777322769165,0.0,0.0,0.344867736101151,10.8426628112793,0.0,3.54999995231628,0.0,0.0,54.5699996948242,6.38438177108765,8.89439105987549,3.74768924713135,0.132349222898483,516.855041503906,69.9395599365234,1.67810106277466,1.5391491651535,1.647620677948,8.7935,0.75,0.65206390619278,30.973762512207,0.212210521101952,716.762512207031,1.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.467173844575882,0.0,0.114733837544918,11.8900003433228,0.789774417877197,0.0,0.0,0.27524146437645,2.70160007476807,0.0,2.11999988555908,0.0,0.0,26.2999992370605,0.937087059020996,7.50366020202637,0.544130742549896,0.343967795372009,96.109519958496,18.178897857666,0.282820582389832,0.696923434734344,0.171958014369011,1.7617,0.555555555555556,5.45626735687256,15.9959182739258,0.289350479841232,301.252655029297,1.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,3.93717741966248,0.0,0.248674765229225,11.9985313415527,1.72282218933105,2.29086518287659,0.594636619091034,0.30329817533493,0.0,2.39115405082703,1.78999996185303,0.0,0.0,0.0,9.7920207977295,15.9030141830444,6.67425060272217,0.130952432751656,68.9308929443359,12.778862953186,23.1522674560547,3.64054441452026,39.0488357543945,5.5064,0.0,5.30101585388184,34.9749450683594,0.19543331861496,463.226928710938,0.0
-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%2C1H2,2.99182367324829,0.0,0.185698881745338,11.9985313415527,1.3013299703598,2.45943522453308,0.810432255268097,0.282656073570251,3.14734530448914,2.47151970863342,1.67999994754791,0.0,0.0,0.0,9.79196166992188,15.8327598571777,7.46047782897949,0.13970097899437,62.6505432128906,9.9192419052124,17.654426574707,2.80291223526001,29.7396392822266,5.6828,0.0,7.44346570968628,34.9759330749512,0.191200703382492,528.153137207031,0.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.288675129413605,0.0,0.000681301113218069,11.8500003814697,0.00634095259010792,0.606913268566132,0.127724334597588,0.259400516748428,13.1604700088501,0.159722223877907,2.67000007629395,0.0,0.0,12.8900003433228,2.41363930702209,9.76390075683594,1.79905605316162,0.372646331787109,104.140113830566,10.4988632202148,1.06618571281433,0.605498850345612,1.20681965351105,3.3211,0.0,4.39013624191284,14.003080368042,0.193317487835884,403.745544433594,0.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.473445147275925,4.0,0.0975229665637016,11.8500003814697,0.976179838180542,0.256364077329636,0.0561312772333622,0.231528654694557,13.483832359314,0.0777263268828392,2.67000007629395,0.0,0.0,20.2299995422363,2.51403856277466,9.8032293319702,1.70614719390869,0.381714940071106,106.73600769043,12.4452772140503,0.890861690044403,0.89516818523407,1.0321387052536,3.6364,0.125,11.7730855941772,34.9688529968262,0.230868622660637,388.000915527344,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.308925569057465,3.0,0.0196875017136335,11.9934787750244,0.162514135241508,0.184195280075073,0.0240562614053488,0.288088828325272,5.85380077362061,0.0477660782635212,2.11999988555908,0.0,0.0,35.25,1.3852037191391,8.20251178741455,0.853774070739746,0.402958989143372,119.71215057373,13.2812767028809,0.529958724975586,0.6910440325737,0.466113746166229,1.5858,0.1,6.5297384262085,15.9949169158936,0.144185394048691,353.639373779297,0.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.115470051765442,0.0,0.0363114215433598,11.988787651062,0.221396833658218,0.0,0.0,0.229265406727791,0.0,0.0,1.57000005245209,1.0,1.0,32.6699981689453,0.450156480073929,6.81088018417358,0.209353268146515,0.428994536399841,66.8963317871094,11.6836557388306,0.093883216381073,0.288675129413605,0.0272165518254042,0.0803,0.333333333333333,21.7101020812988,16.0059261322021,0.316717892885208,222.308654785156,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.145684495568275,11.9969358444214,0.482615292072296,0.0,0.0,0.352966368198395,0.0,0.0,1.78999996185303,0.0,0.0,9.22999954223633,0.82735025882721,5.7985143661499,0.510310351848602,0.874144494533539,65.2127227783203,10.6616563796997,0.0,0.0,0.0,0.7968,0.0,22.031759262085,15.9974174499512,0.129341155290604,255.99739074707,0.0
-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%2C1H3,0.456542521715164,2.0,0.0716941133141518,11.8500003814697,1.30122399330139,0.63146436214447,0.137000188231468,0.235812529921532,18.2539119720459,0.149133294820786,3.10999989509583,2.0,0.0,40.6199989318848,4.06157636642456,11.2287511825562,2.87698173522949,0.177294686436653,271.782958984375,26.4201393127441,1.6854362487793,1.07653844356537,2.15956854820251,3.9178,0.2,5.83176946640015,15.9959259033203,0.149024114012718,559.991455078125,2.0
-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%29,1.50568604469299,6.0,0.161026373505592,11.8500003814697,2.66341710090637,0.469878643751144,0.0661547183990479,0.24552021920681,18.0072765350342,0.158829405903816,2.23000001907349,0.0,0.0,166.960006713867,5.21145153045654,12.1747999191284,3.4562087059021,0.11506275087595,217.589019775391,32.0613136291504,2.79015517234802,4.316565990448,3.30403399467468,3.6541,0.129032258064516,3.60454201698303,31.9730739593506,0.120577126741409,572.309875488281,5.0
-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%29,0.425910323858261,0.0,0.0972569808363914,11.988697052002,1.10151839256287,0.243120849132538,0.0558150969445705,0.156350418925285,1.31037068367004,0.0539997443556786,1.35000002384186,1.0,1.59054148197174,17.0699996948242,1.61036562919617,8.86913108825684,1.02552545070648,0.186314940452576,154.563705444336,18.9028987884521,0.594139099121094,1.04433107376099,0.425063639879227,0.0689000000000001,0.230769230769231,1.1797970533371,16.0059280395508,0.139759227633476,363.756011962891,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.238802030682564,2.0,0.0748704001307487,11.9962491989136,0.78243750333786,0.107038088142872,0.0277777779847383,0.144917264580727,8.42163562774658,0.027377737686038,2.33999991416931,0.0,0.0,29.4599990844727,1.68058359622955,8.90103912353516,0.937170565128326,0.356545984745026,115.741180419922,15.0344839096069,0.491834759712219,0.606493055820465,0.402675300836563,1.9146,0.25,9.47370529174805,15.9982604980469,0.196094557642937,339.261383056641,0.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.540890634059906,2.0,0.086143396794796,11.8900003433228,1.31631326675415,0.107038088142872,0.0277777779847383,0.15808467566967,8.42557334899902,0.0335307456552982,2.33999991416931,0.0,0.0,53.1599998474121,2.10518312454224,9.11466121673584,1.30994391441345,0.198432177305222,220.854202270508,22.3889331817627,0.650233328342438,1.01474142074585,0.666209399700165,1.0488,0.375,9.22828388214111,15.9949188232422,0.16689071059227,476.661560058594,1.0
-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%2C1-2H3,0.321975260972977,4.0,0.0572646223008633,11.8900003433228,1.88173532485962,0.312285453081131,0.0548540242016315,0.125389009714127,11.9529457092285,0.0733043998479843,3.0,0.0,0.0,46.1500015258789,3.85796165466309,9.76204872131348,2.53094530105591,0.175373822450638,446.625457763672,42.3762092590332,1.02304577827454,0.666666686534882,1.18211340904236,3.7177,0.52,0.958933889865875,15.9989385604858,0.07382932305336,652.907653808594,0.0
-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%2C1-4H3,0.526099443435669,0.0,0.123413749039173,11.8900003433228,2.45340061187744,0.0,0.0,0.3262899518013,12.4563493728638,0.0,3.44000005722046,0.0,0.0,52.5999984741211,5.05840015411377,9.01786708831787,2.90082335472107,0.160772353410721,474.952423095703,51.6626930236816,1.02661406993866,0.98559856414795,0.912182211875916,6.06600000000001,0.76,1.69866585731506,15.9979372024536,0.13330814242363,650.839721679688,2.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.622008442878723,6.0,0.0398733392357826,11.8500003814697,0.592006385326385,0.350732952356339,0.0481125228106976,0.160469397902489,15.0080585479736,0.0999465584754944,2.77999997138977,0.0,0.0,52.0400009155273,2.87293410301208,10.0765161514282,1.71052324771881,0.281612873077393,172.788177490234,16.1713123321533,1.19862878322601,1.27614235877991,1.42745113372803,3.1348,0.0588235294117647,5.3165717124939,14.0040884017944,0.115643985569477,458.761749267578,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0481125228106976,0.0,0.0333331599831581,11.789999961853,0.210810273885727,0.0,0.0,0.205326110124588,1.41421353816986,0.0,1.78999996185303,0.0,0.0,26.2999992370605,0.453263133764267,6.08470726013184,0.201184466481209,0.441959112882614,66.5271072387695,11.6196556091309,0.0580769516527653,0.288675129413605,0.0240562614053488,0.7355,0.5,2.24039578437805,15.9959173202515,0.403482526540756,245.697937011719,1.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.377964466810226,2.0,4.28324070655961e-10,11.9985628128052,1.97357907794071e-09,0.16666667163372,0.0277777779847383,0.443032085895538,5.65685415267944,0.0629940778017044,1.89999997615814,0.0,0.0,0.0,1.30749583244324,8.44905281066895,0.681525647640228,0.324440598487854,52.5464630126953,5.21282815933228,0.344206035137177,0.577350258827209,0.499412149190903,2.9934,0.0,23.0162525177002,34.9701538085938,0.180951297283173,349.296936035156,0.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0933504551649094,11.9989995956421,0.567953705787659,0.0,0.0,0.126879140734673,0.0,0.0,1.67999994754791,0.0,0.0,38.0499992370605,0.674667656421661,6.5732626914978,0.278838753700256,0.392471015453339,95.6270370483398,11.7984838485718,0.0,0.0,0.0,0.2498,0.6,8.23016834259033,14.1130781173706,0.203650787472725,306.096313476562,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0833333358168602,1.0,,11.9939661026001,,0.102062076330185,0.0277777779847383,,2.82842707633972,0.0124225998297334,1.78999996185303,0.0,0.0,33.3699989318848,0.735937893390656,6.64411687850952,0.402544885873795,,,8.47524166107178,0.126366481184959,0.20412415266037,0.0248451996594667,0.7719,0.142857142857143,,16.0007247924805,,,0.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.15811388194561,0.0,0.131857678294182,11.9963550567627,0.856168568134308,0.0,0.0,0.326511323451996,0.0,0.0,1.67999994754791,1.0,0.0,63.9300003051758,1.24868333339691,8.26262950897217,0.759674251079559,0.266599297523499,104.713340759277,18.3781051635742,0.387170821428299,0.20412415266037,0.212132036685944,-3.1518,0.666666666666667,9.35389232635498,15.9987030029297,0.141803056001663,224.978378295898,0.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,0.0708532556891441,11.9985990524292,0.423481166362762,0.0,0.0,0.13253028690815,0.0,0.0,1.57000005245209,0.0,0.0,9.22999954223633,0.751585185527802,6.6621527671814,0.429388910531998,0.524487435817719,76.7107315063477,11.5016555786133,0.0,0.0,0.0,1.4806,0.666666666666667,5.45193433761597,34.9701538085938,0.100713536143303,354.280426025391,0.0
-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%2C1H3,0.692337870597839,8.0,0.0335822887718678,11.8999996185303,0.52659809589386,1.01781952381134,0.166238144040108,0.367334365844727,18.3096237182617,0.245645403862,2.77999997138977,0.0,0.0,74.2200012207031,4.50429058074951,10.6924905776978,3.43170738220215,0.170732736587524,246.081100463867,21.7404842376709,2.53753423690796,1.70031785964966,3.10514354705811,3.0064,0.0357142857142857,4.23990297317505,15.9999418258667,0.103427432477474,468.329376220703,1.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.300785630941391,2.0,7.99061695033743e-07,11.9989995956421,4.42927012045402e-06,0.131445854902267,0.0277777779847383,0.346050173044205,5.65685415267944,0.043919637799263,1.67999994754791,0.0,0.0,34.1399993896484,1.28942108154297,8.33725643157959,0.688795149326324,0.254386872053146,43.462028503418,6.048828125,0.335099399089813,0.788675129413605,0.335171967744827,2.7714,0.1,17.8931064605713,34.9688529968262,0.246834740042686,341.122863769531,2.0
-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%29,0.4915931224823,2.0,0.166754275560379,11.8500003814697,1.86074185371399,0.541706025600433,0.111510708928108,0.331220626831055,12.3981561660767,0.0945532098412514,2.67000007629395,0.0,0.0,65.1800003051758,3.18034100532532,12.5015048980713,2.31329822540283,0.204854264855385,165.808044433594,15.7584838867188,1.87801253795624,1.23125290870667,2.08670425415039,1.6855,0.0952380952380952,3.38956379890442,15.9959239959717,0.156459599733353,382.603790283203,0.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.311004221439362,2.0,0.00158510729670525,11.8500003814697,0.0128626255318522,0.310875236988068,0.0481125228106976,0.404162019491196,11.106315612793,0.0796118155121803,2.33999991416931,0.0,0.0,52.0400009155273,1.98952960968018,9.69633007049561,1.35858237743378,0.329637408256531,95.3670806884766,9.61207008361816,0.897791862487793,0.743570029735565,1.00145995616913,2.0042,0.0,7.14554643630981,14.0040845870972,0.135505944490433,335.122314453125,0.0
-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%29,0.35037836432457,4.0,,11.9989995956421,,0.474854648113251,0.111281804740429,,6.06319618225098,0.113859154284,1.35000002384186,0.0,0.458566069602966,144.710006713867,2.49326467514038,10.134165763855,1.73439431190491,0.339600324630737,131.960723876953,13.9912424087524,0.842595636844635,1.03745746612549,0.737662374973297,2.7477,0.222222222222222,3.81054401397705,31.9720726013184,0.258689552545547,357.782409667969,2.0
-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%29,0.586748540401459,0.0,0.0696922317147255,11.994402885437,0.793249487876892,0.368390560150146,0.0500000007450581,0.217968344688416,7.64750289916992,0.0781284347176552,1.78999996185303,2.0,0.872871577739716,,2.9039888381958,8.95776844024658,2.15783953666687,0.156540989875793,200.977386474609,26.0073127746582,1.12242066860199,1.56294882297516,1.01459801197052,-1.8507,0.2,7.41829442977905,15.9979333877563,0.118181943893433,318.850402832031,2.0
-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%29,0.316794484853745,3.0,0.0410214550793171,11.9962491989136,0.564378201961517,0.164266422390938,0.0240562614053488,0.123576857149601,7.18844223022461,0.0344681032001972,2.11999988555908,0.0,0.0,67.8399963378906,1.58411419391632,8.71209526062012,1.07918167114258,0.259790599346161,154.157989501953,17.8808975219727,0.557734251022339,1.01474142074585,0.544049918651581,2.2754,0.214285714285714,7.92383766174316,15.9982624053955,0.163485750555992,365.495239257812,0.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.244108095765114,3.0,0.00728201493620872,11.8500003814697,0.0456333644688129,0.20412415266037,0.0240562614053488,0.355387598276138,5.85380077362061,0.0385360643267632,1.78999996185303,0.0,0.0,72.2699966430664,1.05158722400665,7.89214658737183,0.572996973991394,0.339764535427094,66.3910217285156,7.42565584182739,0.306271016597748,0.760079681873322,0.298112750053406,0.5566,0.0,10.5856628417969,15.9949169158936,0.206305131316185,227.30158996582,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.192386731505394,3.0,0.016303850337863,11.8500003814697,0.103420779109001,0.330230087041855,0.0580769516527653,0.280765503644943,6.89817905426025,0.058547168970108,1.89999997615814,0.0,0.0,0.0,1.35615253448486,7.54720163345337,0.885225236415863,0.344112575054169,70.486701965332,10.3912420272827,0.418364018201828,0.622008442878723,0.357420712709427,1.1209,0.0,12.0735197067261,15.996919631958,0.207999840378761,203.448654174805,0.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.235702261328697,3.0,0.0585163421928883,11.8500003814697,0.56286609172821,0.310301214456558,0.0580769516527653,0.169143885374069,8.83114051818848,0.0647992268204689,2.33999991416931,0.0,0.0,18.4599990844727,1.81702029705048,8.81363296508789,1.23458707332611,0.321401596069336,136.619003295898,14.7640695571899,0.592117011547089,0.537457466125488,0.54393869638443,2.1438,0.153846153846154,10.5078191757202,15.9959192276001,0.162219822406769,385.074554443359,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.1253889799118,3.0,0.0107175651937723,11.9989995956421,0.0869353488087654,0.244929805397987,0.0735306888818741,0.313313722610474,5.85380077362061,0.0750136449933052,1.67999994754791,0.0,0.0,69.3899993896484,5.09321546554565,8.158766746521,3.88431334495544,0.358369529247284,74.3129959106445,11.2576560974121,2.76216554641724,1.46423423290253,2.30330276489258,1.7088,0.166666666666667,4.21506023406982,16.0169315338135,0.132277294993401,330.899963378906,2.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.262891709804535,1.0,0.000864120083861053,11.8500003814697,0.00693851942196488,0.282117545604706,0.0518340393900871,0.286337852478027,10.6178750991821,0.0737416818737984,2.45000004768372,0.0,0.0,26.0200004577637,1.773521900177,9.15949249267578,1.20779895782471,0.431352555751801,85.8739166259766,9.17886257171631,0.609116733074188,0.622008442878723,0.679712653160095,2.422,0.0,9.10904121398926,14.0030794143677,0.177004963159561,346.363311767578,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.179558381438255,1.0,0.0564899146556854,11.9967775344849,0.362088769674301,0.294627815485001,0.087630569934845,0.242011830210686,6.08555364608765,0.0826685503125191,2.23000001907349,0.0,0.0,12.5299997329712,1.3380241394043,8.1713809967041,0.860139191150665,0.538754999637604,69.9866180419922,10.6616563796997,0.331264495849609,0.333333343267441,0.273924201726913,1.7579,0.1,16.6166114807129,15.9974184036255,0.156108051538467,291.929321289062,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.42802200620018e-10,11.9978256225586,2.70160560589261e-10,0.0,0.0,0.325149148702621,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,3.85553574562073,0.0,0.752966582775116,25.8336048126221,4.48262119293213,0.0,0.0,0.0,1.0994,0.0,39.7879486083984,19.0001316070557,0.329684108495712,152.387893676758,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.86690592765808,4.0,0.0914362967014313,11.8900003433228,1.0857105255127,0.16666667163372,0.020833333954215,0.302312433719635,5.11154460906982,0.050983615219593,3.0,0.0,0.0,20.2299995422363,2.8702826499939,10.7237062454224,1.92223536968231,0.3845494389534,278.441436767578,26.236967086792,3.04190325737,3.44887828826904,4.01235008239746,4.2956,0.125,2.55170679092407,15.9949188232422,0.232796147465706,599.707702636719,0.0
-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,0.864859580993652,2.0,0.00861187744885683,11.8500003814697,0.155375063419342,0.775404095649719,0.141901090741158,0.199968203902245,39.3146438598633,0.263590276241302,3.88000011444092,0.0,0.0,34.1399993896484,5.9295802116394,12.4715404510498,4.77788686752319,0.212748482823372,208.476989746094,17.2208976745605,3.74004077911377,1.69578456878662,5.36875486373901,5.2626,0.0,7.14336681365967,15.9959268569946,0.126797273755074,530.891540527344,2.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.20412415266037,0.0,0.07172791659832,11.9962921142578,0.613188445568085,0.0,0.0,0.240736812353134,3.49413561820984,0.0,2.23000001907349,0.0,0.0,20.2299995422363,1.8014749288559,8.34881782531738,0.917309939861298,0.525565028190613,139.774169921875,19.6777267456055,0.402236461639404,0.20412415266037,0.249767690896988,2.1951,0.625,13.7850637435913,15.9979429244995,0.278763711452484,359.979431152344,0.0
-InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.637149393558502,1.0,0.168719753623009,11.8500003814697,2.16059422492981,0.464726060628891,0.146298781037331,0.246121361851692,12.2722549438477,0.186105743050575,2.55999994277954,1.0,1.44224953651428,62.7700004577637,3.92032742500305,11.6757907867432,2.98904967308044,0.197721540927887,225.960098266602,25.8241405487061,2.19773721694946,1.24098742008209,2.86741495132446,1.5216,0.0909090909090909,6.66696786880493,15.9949207305908,0.12494046241045,472.828460693359,0.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0559016987681389,0.0,0.0433515720069408,11.9969720840454,0.148822367191315,0.0,0.0,0.25727516412735,0.0,0.0,1.12999999523163,0.0,0.0,82.129997253418,0.136718511581421,5.55325508117676,0.0,0.316656291484833,43.8840026855469,4.14603519439697,0.0,0.40824830532074,0.0,-1.0575,0.25,9.07211971282959,15.9979429244995,0.208636328577995,147.848587036133,0.0
-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%2C5-8H2,0.371785014867783,2.0,0.0310302451252937,11.996711730957,0.504258215427399,0.353553384542465,0.0758903026580811,0.175606042146683,10.8086843490601,0.0782360136508942,2.33999991416931,0.0,0.0,43.5200004577637,2.14869022369385,8.2209587097168,1.22457730770111,0.239195823669434,233.697387695312,22.9688987731934,0.359042286872864,0.81649661064148,0.391287118196487,1.2418,0.333333333333333,9.00549793243408,15.9989681243896,0.0680282711982727,467.506134033203,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.105409257113934,0.0,0.147259965538979,11.9888429641724,0.592812418937683,0.0,0.0,0.324135959148407,0.0,0.0,1.46000003814697,1.0,0.0,46.3300018310547,0.500542044639587,6.63375473022461,0.0745356008410454,0.361595064401627,59.3075828552246,9.70365619659424,0.0430331490933895,0.288675129413605,0.0,-0.6616,0.4,16.0851898193359,16.0059242248535,0.258777588605881,207.995162963867,1.0
-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%29,1.17948949337006,2.0,0.0791675299406052,11.9989995956421,0.980120241641998,0.230348020792007,0.0486111119389534,0.309771597385406,12.1917543411255,0.0879636183381081,2.00999999046326,0.0,0.0,111.059997558594,4.41410636901855,12.8143854141235,2.95358514785767,0.155511260032654,180.724533081055,26.5036907196045,2.94812321662903,2.9243700504303,3.5958423614502,3.4424,0.15,0.989319920539856,31.9751644134521,0.165305271744728,377.784271240234,4.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,2.48497605323792,4.0,0.156951710581779,11.9985179901123,1.69137108325958,0.262891709804535,0.0555555559694767,0.208799436688423,15.6241292953491,0.095069095492363,2.45000004768372,0.0,0.0,0.0,3.8926100730896,13.3603820800781,2.88878059387207,0.124397866427898,106.383750915527,11.9388628005981,3.64608716964722,2.37293410301208,4.33341360092163,6.4955,0.15,9.0042028427124,34.9729804992676,0.265073329210281,556.985656738281,0.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.454568654298782,0.0,6.94885884944263e-11,11.998706817627,1.6871992691847e-10,0.0,0.0,0.390500634908676,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.0,7.83088684082031,0.0,0.398324877023697,18.8829956054688,3.0264139175415,0.0,0.577350258827209,0.0,1.9352,0.0,28.6581439971924,34.9701538085938,0.589040040969849,244.913909912109,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.416653126478195,3.0,0.0166922993957996,11.9935121536255,0.100574187934399,0.20412415266037,0.0240562614053488,0.399971067905426,5.85380077362061,0.0652223899960518,2.00999999046326,0.0,0.0,26.0200004577637,1.47638130187988,8.62907695770264,0.791878700256348,0.490968286991119,83.024543762207,8.50565624237061,0.5552698969841,0.760079681873322,0.69042432308197,2.2306,0.0,9.16777324676514,34.9688529968262,0.201653018593788,351.144866943359,0.0
-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%2C1-2H3,0.492514550685883,4.0,0.127307206392288,11.8500003814697,1.7763592004776,0.262891709804535,0.0555555559694767,0.160527423024178,21.1690063476562,0.0526229776442051,3.22000002861023,0.0,0.0,40.4599990844727,3.50291633605957,11.5337781906128,2.50871586799622,0.266177982091904,250.930847167969,21.8641395568848,1.74711382389069,1.18284916877747,2.00142669677734,4.8286,0.19047619047619,13.334005355835,15.9959239959717,0.160849094390869,475.164154052734,0.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.117851130664349,1.0,0.0692156851291656,11.8500003814697,0.620796322822571,0.0721687823534012,0.0320750139653683,0.142763271927834,4.44554471969604,0.0226804614067078,2.11999988555908,0.0,0.0,38.0499992370605,1.40083742141724,8.53838157653809,0.86118358373642,0.303148508071899,106.968223571777,11.7984838485718,0.255742847919464,0.20412415266037,0.218446180224419,0.6924,0.3,6.30349349975586,14.0040817260742,0.15732116997242,351.476593017578,0.0
-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%29,0.431473314762115,2.0,0.0105408858507872,11.8500003814697,0.110668979585171,0.666987478733063,0.114389039576054,0.253870844841003,9.65257549285889,0.155846387147903,2.23000001907349,1.0,0.63245552778244,52.0099983215332,2.7032482624054,10.1422071456909,1.87449431419373,0.241165667772293,151.707794189453,14.8920698165894,1.38907468318939,1.00306725502014,1.59772276878357,1.5341,0.0,8.87864398956299,14.0060968399048,0.164234414696693,391.862274169922,0.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.270859599113464,0.0,,15.9933319091797,,0.0,0.0,,0.0,0.0,0.910000026226044,0.0,0.0,82.9800033569336,0.0,6.1619930267334,0.0,,,8.66241359710693,0.0,2.0,0.0,0.428,0.0,,31.972827911377,,,2.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.115470051765442,0.0,0.0387655980885029,11.9886617660522,0.451201587915421,0.0,0.0,0.102643482387066,0.0,0.0,1.89999997615814,1.0,1.0,32.6699981689453,1.10311305522919,7.23639535903931,0.509152948856354,0.346268653869629,168.009552001953,18.24289894104,0.0743570029735565,0.288675129413605,0.0525783412158489,1.2506,0.555555555555556,15.640082359314,16.0059261322021,0.255643248558044,347.775909423828,1.0
-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%29,1.39211881160736,0.0,0.118060410022736,11.9932918548584,2.8166184425354,0.0,0.0,0.174786508083344,12.0357456207275,0.0,2.55999994277954,0.0,0.0,176.740005493164,4.06349086761475,10.5796794891357,2.74918270111084,0.103633172810078,530.175476074219,46.4598655700684,1.58059680461884,2.64185523986816,1.68951714038849,2.536,0.517241379310345,1.53470468521118,15.9979467391968,0.0652237832546234,627.062622070312,1.0
-InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,1.08231937885284,4.0,0.139778479933739,11.9985179901123,1.48657929897308,0.262891709804535,0.0555555559694767,0.211383685469627,17.8274536132812,0.095069095492363,2.55999994277954,0.0,0.0,0.0,3.71812534332275,12.3823804855347,2.65753102302551,0.145009070634842,173.250076293945,12.6120700836182,2.2754955291748,1.35512804985046,2.61753058433533,5.929,0.157894736842105,7.59022760391235,34.9720077514648,0.171152427792549,613.178527832031,0.0
-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,2.46805334091187,4.0,0.143044710159302,11.9985179901123,1.51497852802277,0.25,0.0555555559694767,0.245154917240143,12.3619976043701,0.0907718539237976,2.33999991416931,0.0,0.0,20.2299995422363,4.25868463516235,13.8308811187744,2.78280520439148,0.277961194515228,86.8379287719727,11.9388628005981,4.27517080307007,2.65470051765442,5.03488159179688,5.5995,0.142857142857143,3.54637670516968,34.9729804992676,0.225426197052002,481.608062744141,
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.193169504404068,0.0,0.174427658319473,11.9989995956421,0.926070034503937,0.0,0.0,0.263679891824722,0.0,0.0,0.800000011920929,1.0,2.37841415405273,102.690002441406,0.643270075321198,7.2362585067749,0.199653878808022,0.328821033239365,47.4065284729004,7.68003511428833,0.147634759545326,0.879652798175812,0.0991049334406853,-0.1611,0.444444444444444,8.87107467651367,16.0169334411621,0.231578692793846,290.715942382812,3.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.378565520048141,0.0,0.118957713246346,11.9985513687134,1.08157813549042,0.174230858683586,0.0433229357004166,0.367922842502594,0.0,0.0699819251894951,1.46000003814697,1.0,0.5,51.3800010681152,2.88193941116333,8.28582668304443,2.16484761238098,0.222961068153381,138.818222045898,30.232105255127,1.35477447509766,0.946923434734344,1.61784827709198,1.8219,0.357142857142857,4.52097082138062,34.970157623291,0.242115512490273,409.435241699219,1.0
-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%2C1H3,0.448718994855881,1.0,0.0365907028317451,11.8500003814697,0.415616452693939,0.731359124183655,0.136147990822792,0.371186882257462,16.0852966308594,0.220315843820572,2.77999997138977,0.0,0.0,,3.11265015602112,10.4951543807983,2.41198134422302,0.323779463768005,166.871109008789,16.6248989105225,1.78581929206848,0.969088971614838,2.25187015533447,3.3966,0.0555555555555556,7.08531665802002,14.0040884017944,0.132862970232964,459.930633544922,0.0
-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%29,0.483709126710892,2.0,0.0806017443537712,,0.799616992473602,0.322104275226593,0.0621898733079433,0.299141585826874,2.94168281555176,0.0674257501959801,1.01999998092651,0.0,0.81649661064148,,1.92536985874176,,1.20938873291016,0.162312388420105,105.891220092773,26.275276184082,0.86339420080185,2.4018611907959,0.69110518693924,1.6086,0.3125,0.200780764222145,,0.232512667775154,270.699127197266,3.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.962798416614532,6.0,0.0810400992631912,11.9966526031494,1.82321226596832,0.422605067491531,0.0709505453705788,0.0851913169026375,17.8811626434326,0.132178902626038,2.77999997138977,0.0,0.0,116.419998168945,4.77017259597778,10.5890645980835,3.36330151557922,0.135113060474396,239.533264160156,25.2497253417969,2.40507578849792,2.27563285827637,3.11953163146973,1.8128,0.166666666666667,2.46648240089417,34.9688529968262,0.11162219196558,449.181060791016,2.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.62704074382782,2.0,0.0887331068515778,11.9985160827637,1.32890629768372,0.100592233240604,0.0277777779847383,0.234799459576607,7.09485530853271,0.0252291187644005,2.45000004768372,0.0,0.0,63.9700012207031,3.33365607261658,9.65967178344727,2.01282811164856,0.204955026507378,216.486083984375,35.6897621154785,1.62129259109497,2.29183745384216,1.37304413318634,4.4678,0.428571428571429,2.83088994026184,34.9693794250488,0.182491928339005,500.858367919922,1.0
-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%29,0.141421362757683,3.0,0.0544435009360313,11.8500003814697,0.655569076538086,0.0,0.0,0.293773114681244,4.65844440460205,0.0,1.35000002384186,1.0,2.17434787750244,32.6699981689453,0.597033798694611,11.2368860244751,0.0577350258827209,0.14729805290699,181.40071105957,24.3476905822754,0.0577350258827209,0.288675129413605,0.0,1.669,0.142857142857143,0.490226298570633,31.9720726013184,0.0990271121263504,450.3173828125,2.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.096225045621395,1.0,2.14929567476929e-08,11.8500003814697,1.33424180148722e-07,0.0721687823534012,0.0320750139653683,0.29489141702652,3.96540641784668,0.0185185186564922,2.33999991416931,0.0,0.0,0.0,1.03527474403381,8.29837989807129,0.589121699333191,0.20497927069664,75.0059356689453,8.74565601348877,0.174792468547821,0.20412415266037,0.119434997439384,2.3296,0.125,9.71460723876953,12.1500825881958,0.130218967795372,358.068542480469,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0745356008410454,0.0,0.11072039604187,11.9999990463257,0.223235890269279,0.0,0.0,0.272218555212021,0.0,0.0,1.24000000953674,0.0,0.0,34.1399993896484,0.0,3.71501851081848,0.0,0.5,21.0059852600098,4.53562116622925,0.0,0.577350258827209,0.0,0.4161,0.0,26.3144702911377,16.0168685913086,0.333176523447037,206.345825195312,2.0
-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%29,0.335922211408615,4.0,,11.9989995956421,,0.474854648113251,0.107108667492867,,6.43187379837036,0.114507332444191,1.46000003814697,0.0,0.338061690330505,132.679992675781,2.43306875228882,9.89373207092285,1.69454097747803,,,13.5580348968506,0.831232190132141,1.03745746612549,0.710414528846741,3.0523,0.176470588235294,,31.9720726013184,,,2.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.104195281863213,11.9989995956421,0.352221637964249,0.0,0.0,0.262680679559708,0.0,0.0,1.46000003814697,0.0,0.0,38.0499992370605,0.20412415266037,5.50450658798218,0.0,0.465259522199631,50.0672264099121,7.42565584182739,0.0,0.0,0.0,-0.5304,0.333333333333333,15.2514657974243,14.113076210022,0.241393774747849,206.761962890625,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.343221783638,3.0,0.00258109043352306,11.8500003814697,0.015774417668581,0.20412415266037,0.0240562614053488,0.369959205389023,5.85380077362061,0.0550550147891045,1.78999996185303,0.0,0.0,52.0400009155273,1.3642612695694,8.88063430786133,0.679777145385742,0.363095372915268,74.3505859375,6.75244903564453,0.458181768655777,0.760079681873322,0.517970085144043,1.5044,0.0,7.79595613479614,34.9688529968262,0.149083182215691,316.246185302734,0.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.117851130664349,0.0,0.0733686685562134,11.9985628128052,0.646281898021698,0.0,0.0,0.312944024801254,2.80488777160645,0.0,1.46000003814697,0.0,0.0,27.6900005340576,1.495081782341,8.30350685119629,0.941751778125763,0.238945618271828,83.6575469970703,19.0332775115967,0.250215739011765,0.20412415266037,0.230193644762039,1.9937,0.727272727272727,2.81042385101318,34.9710578918457,0.0990718379616737,395.804473876953,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.305901706218719,2.0,0.0575695969164371,11.9962921142578,0.501185595989227,0.142258897423744,0.0277777779847383,0.179418817162514,6.29469060897827,0.0416666679084301,2.00999999046326,0.0,0.0,56.1100006103516,1.31430613994598,8.52332019805908,0.773613035678864,0.300135612487793,112.068870544434,11.5920696258545,0.347525507211685,0.901047587394714,0.360471665859222,1.8997,0.181818181818182,9.30825138092041,15.9979438781738,0.197282612323761,303.441955566406,0.0
-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%2C1H3,0.291330099105835,4.0,0.00676797889173031,11.8500003814697,0.115851409733295,0.236435204744339,0.0561312772333622,0.184473738074303,9.66111278533936,0.0488124862313271,2.45000004768372,0.0,0.0,59.9700012207031,2.25419449806213,8.78825092315674,1.37216150760651,0.272582799196243,188.549560546875,16.787691116333,0.570058226585388,0.810617208480835,0.545248508453369,3.6928,0.166666666666667,3.60972476005554,15.9949197769165,0.097555711865425,495.451171875,0.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.145248964428902,11.998706817627,0.451064944267273,0.0,0.0,0.216245055198669,0.0,0.0,1.35000002384186,0.0,0.0,9.22999954223633,0.462910056114197,6.16513395309448,0.262445330619812,0.542313277721405,56.8595848083496,7.12882804870605,0.0,0.0,0.0,1.3956,0.5,14.8730220794678,34.9701538085938,0.240013495087624,309.703399658203,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.134364366531372,1.0,0.0406556501984596,11.8500003814697,0.292774260044098,0.0589255653321743,0.0248451996594667,0.212473332881927,4.29827976226807,0.0124225998297334,1.67999994754791,0.0,0.0,68.0100021362305,1.07360363006592,8.39600563049316,0.586622178554535,0.258414387702942,88.8285293579102,8.61044883728027,0.250304788351059,0.402368932962418,0.180872112512589,-0.3149,0.2,10.0381517410278,15.9949178695679,0.230724766850471,271.577423095703,1.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.78515750169754,4.0,0.0712701007723808,11.9932527542114,1.79713726043701,0.22488921880722,0.0919278040528297,0.214951232075691,29.4478054046631,0.0573041327297688,4.09999990463257,1.0,0.0,12.4700002670288,4.7902660369873,12.8652935028076,3.34842014312744,0.212925404310226,456.647766113281,35.5990028381348,1.96607422828674,1.35956633090973,2.39179992675781,4.579,0.266666666666667,2.21937775611877,15.9949216842651,0.0467898212373257,764.865051269531,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.38643431663513,0.0,0.284953147172928,11.998706817627,1.01574110984802,0.0,0.0,0.284954994916916,0.0,0.0,1.01999998092651,0.0,0.0,0.0,2.89285707473755,12.6744661331177,0.0,0.16666667163372,0.0,2.51999998092651,2.47959184646606,2.5,0.0,3.7268,0.142857142857143,8.5507173538208,34.9739570617676,0.5,305.882202148438,0.0
-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%29,0.396617084741592,2.0,0.0740446969866753,11.9989995956421,0.794987857341766,0.323895931243896,0.106834717094898,0.210209310054779,9.28654956817627,0.114541046321392,1.67999994754791,0.0,0.288675129413605,125.0,2.77505731582642,10.1661405563354,1.85767018795013,0.20823435485363,115.802047729492,15.9944839477539,0.959335803985596,1.03745746612549,0.891325294971466,2.5271,0.176470588235294,0.509039640426636,31.9720726013184,0.104883171617985,431.576751708984,2.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.5,6.0,0.0354114882647991,11.8500003814697,0.500986218452454,0.350732952356339,0.0481125228106976,0.15821085870266,15.0080585479736,0.0796118155121803,2.33999991416931,0.0,0.0,104.080001831055,2.50690865516663,10.0137023925781,1.50863575935364,0.201304972171783,165.865463256836,12.6648979187012,0.945904433727264,1.27614235877991,1.09223628044128,1.6824,0.0588235294117647,4.2866096496582,14.0060987472534,0.0829052925109863,406.454437255859,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.4578629732132,0.0,0.225775614380836,11.9998188018799,0.479559868574142,0.0,0.0,0.381421267986298,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,9.64176177978516,0.0,0.36738058924675,5.68611478805542,3.22320699691772,0.0,0.577350258827209,0.0,2.1425,0.0,24.4497299194336,78.9185180664062,0.710292398929596,232.009658813477,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.160743087530136,2.0,0.0310428943485022,11.9989995956421,0.214717879891396,0.107038088142872,0.0277777779847383,0.391173899173737,4.29827976226807,0.0237628296017647,1.78999996185303,0.0,0.0,43.3699989318848,1.28186655044556,7.89644336700439,0.780607521533966,0.445908278226852,80.7423400878906,10.8244485855103,0.409329682588577,0.636082768440247,0.345112711191177,2.1266,0.181818181818182,5.46055316925049,16.0169315338135,0.201315388083458,363.753234863281,2.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.142258897423744,2.0,0.0148865655064583,11.9935121536255,0.0995612218976021,0.142258897423744,0.0277777779847383,0.378554910421371,4.29827976226807,0.027377737686038,2.00999999046326,0.0,0.0,35.25,1.13892531394958,7.8891978263855,0.666426181793213,0.413690388202667,85.0205001831055,11.0948629379272,0.317625373601913,0.402368932962418,0.233439296483994,1.2774,0.111111111111111,5.43124055862427,15.9949169158936,0.148024991154671,303.190093994141,0.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.212310209870338,2.0,0.002224110532552,11.996319770813,0.0186824221163988,0.107038088142872,0.0277777779847383,0.199113950133324,7.06555128097534,0.0277777779847383,1.78999996185303,0.0,0.0,75.3499984741211,1.29851746559143,8.10157012939453,0.709029912948608,0.259614020586014,75.1845932006836,8.3836555480957,0.320082038640976,0.70412415266037,0.260942578315735,-0.6643,0.181818181818182,7.29739713668823,15.9982604980469,0.230241656303406,225.505981445312,1.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.91572594642639,0.0,0.333323657512665,11.999472618103,0.813430368900299,0.0,0.0,0.333334237337112,0.0,0.0,1.12999999523163,0.0,0.0,0.0,0.0,10.4394407272339,0.0,0.25,4.11124324798584,1.67999994754791,0.0,2.0,0.0,2.5529,0.0,18.6903820037842,34.9720077514648,1.0,285.407409667969,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.167806342244148,11.9969358444214,0.60212504863739,0.0,0.0416666679084301,0.29441037774086,0.0,0.0,1.67999994754791,0.0,0.0,18.4599990844727,0.744016945362091,5.4162769317627,0.439826399087906,0.5,50.8120002746582,12.5776557922363,0.0,0.0,0.0,0.0332,0.0,11.1637153625488,15.9977836608887,0.093886747956276,204.203659057617,0.0
-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%2C1H3,0.593818306922913,4.0,0.0531916171312332,11.9966630935669,0.785790920257568,0.182469829916954,0.020833333954215,0.34433388710022,19.1938896179199,0.0410786978900433,2.89000010490417,0.0,0.0,,3.8482723236084,10.3780612945557,2.60223650932312,0.186586499214172,254.398864746094,27.8825531005859,1.20248794555664,1.60959541797638,1.29132580757141,3.5796,0.0,6.45623254776001,15.9997510910034,0.152121692895889,423.337982177734,2.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.660660147666931,6.0,0.000727261474821717,11.9985237121582,0.0095461243763566,0.350732952356339,0.0481125228106976,0.166262373328209,15.0080585479736,0.106388509273529,2.33999991416931,0.0,0.0,52.0400009155273,2.98888921737671,10.3384552001953,1.7744802236557,0.264956295490265,100.131912231445,10.4520702362061,1.27869057655334,1.27614235877991,1.53364551067352,3.8248,0.0588235294117647,5.32206010818481,34.970157623291,0.10936301201582,433.977935791016,0.0
-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%29,0.696422219276428,0.0,0.11249877512455,11.994402885437,1.08303356170654,0.713029801845551,0.20159113407135,0.231761917471886,9.28120708465576,0.365496009588242,2.23000001907349,1.0,1.0,53.7000007629395,4.12279510498047,10.248104095459,3.3086109161377,0.225942447781563,156.019256591797,25.1641407012939,2.4375958442688,1.09929239749908,3.32194495201111,1.6035,0.0,0.479127943515778,14.0089273452759,0.143753379583359,378.118011474609,0.0
-InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.622008442878723,0.0,1.29280650185137e-07,11.8500003814697,2.29557804232172e-06,0.671063303947449,0.118055552244186,0.190948888659477,33.9523429870605,0.20096743106842,3.88000011444092,0.0,0.0,0.0,4.60851097106934,11.0158023834229,3.50982856750488,0.0701382607221603,161.486267089844,15.3048982620239,2.2973108291626,1.21099770069122,3.02507972717285,6.2994,0.0,1.22860479354858,12.1503047943115,0.0722237750887871,552.595642089844,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,2.5250928401947,0.0,0.240105554461479,11.9998188018799,0.523782789707184,0.0,0.0,0.362164467573166,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,10.7978801727295,0.0,0.406662255525589,6.00764131546021,4.09320688247681,0.0,0.577350258827209,0.0,2.2986,0.0,26.4916324615479,78.91943359375,0.706184029579163,234.43798828125,0.0
-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,0.500499069690704,6.0,0.0277391280978918,11.8999996185303,0.309584677219391,0.462436646223068,0.0637375190854073,0.271184533834457,16.0331611633301,0.116054050624371,2.55999994277954,0.0,0.0,74.5999984741211,3.02830338478088,10.1118154525757,2.20604062080383,0.22842188179493,117.799476623535,10.6616563796997,1.68299055099487,1.35069239139557,2.10549235343933,1.8732,0.0,5.78962469100952,15.9979286193848,0.138346612453461,289.432250976562,2.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,2.30795809130768e-08,11.9966878890991,1.35002252932281e-07,0.0,0.0,0.0828764736652374,0.0,0.0,1.24000000953674,0.0,0.0,65.1800003051758,0.169946223497391,5.16938781738281,0.0596284791827202,0.363286316394806,59.3846397399902,5.69282817840576,0.0,0.0,0.0,0.074,0.2,12.9428224563599,15.9982585906982,0.227760478854179,149.415130615234,0.0
-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%2C1-4H3,0.8254514336586,4.0,0.0626068860292435,11.9933195114136,1.29235541820526,0.19245009124279,0.0555555559694767,0.13348962366581,15.6241292953491,0.0526229776442051,3.0,2.0,0.0,30.3299999237061,3.34475517272949,10.0454006195068,2.01914501190186,0.235096111893654,273.625152587891,26.9173469543457,1.38528668880463,1.52578341960907,1.30079197883606,3.2348,0.19047619047619,6.95184850692749,14.0095205307007,0.147186368703842,577.32470703125,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.242576986551285,2.0,0.033946804702282,11.9962491989136,0.497464776039124,0.117851130664349,0.0277777779847383,0.0830139592289925,6.74402570724487,0.0237628296017647,2.23000001907349,0.0,0.0,41.8199996948242,1.43862783908844,8.43958759307861,0.970399975776672,0.319197446107864,148.131378173828,17.4476909637451,0.388213247060776,0.81649661064148,0.347315818071365,2.6932,0.230769230769231,8.04498672485352,15.9982614517212,0.200870364904404,366.512969970703,0.0
-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%29,0.624633312225342,2.0,0.0871891006827354,11.8999996185303,0.782086968421936,0.691662490367889,0.163430035114288,0.250173687934875,10.8581981658936,0.286269396543503,2.45000004768372,0.0,0.0,,3.45891118049622,10.7663288116455,2.86462330818176,0.255763560533524,148.245300292969,17.7181053161621,2.31747794151306,1.10490465164185,2.80166482925415,2.4371,0.0,9.26541614532471,14.0050926208496,0.164105772972107,397.396850585938,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.105409257113934,0.0,0.109383851289749,11.988787651062,0.576922833919525,0.0,0.0,0.221835747361183,0.0,0.0,1.57000005245209,1.0,0.0,46.3300018310547,0.61719936132431,6.94813776016235,0.310903519392014,0.338021546602249,80.738639831543,11.8900699615479,0.104964628815651,0.288675129413605,0.0304290316998959,-0.2715,0.5,13.9776344299316,16.0059261322021,0.241918325424194,260.66943359375,1.0
-InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.292378187179565,2.0,0.0662303641438484,11.9944725036621,0.805357217788696,0.385379761457443,0.0665981099009514,0.130193561315536,6.47436809539795,0.0508730337023735,1.46000003814697,0.0,0.28571429848671,116.099998474121,1.82003450393677,8.48798274993896,1.13094091415405,0.185972943902016,134.376586914062,13.8336563110352,0.467215806245804,1.1969233751297,0.335009455680847,1.677,0.176470588235294,1.74248206615448,15.9979305267334,0.152077406644821,398.968536376953,2.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.285207271575928,2.0,0.00166125281248242,11.8500003814697,0.00871487241238356,0.16666667163372,0.0277777779847383,0.353252083063126,5.65685415267944,0.0475345477461815,1.89999997615814,,0.0,26.0200004577637,1.12198138237,8.33563137054443,0.588768482208252,0.51353257894516,71.1735076904297,6.31924200057983,0.259733587503433,0.577350258827209,0.316126346588135,1.9222,0.0,10.7537202835083,34.9688529968262,0.210716232657433,328.130493164062,
-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%29,0.922211050987244,5.0,,11.9989995956421,,0.226860836148262,0.0486111119389534,,11.0896501541138,0.0764097943902016,1.78999996185303,0.0,0.0,131.009994506836,3.54459095001221,12.252366065979,2.42661547660828,0.311814188957214,110.283584594727,21.7952766418457,2.07565832138062,2.55978560447693,2.1419529914856,1.6368,0.227272727272727,10.887020111084,34.9688529968262,0.210690677165985,395.637847900391,3.0
-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%29,0.548010885715485,2.0,0.0284939520061016,11.9884796142578,0.651717007160187,0.302046418190002,0.0518340393900871,0.0920040681958199,12.8350505828857,0.0709469616413116,2.55999994277954,0.0,0.0,74.0500030517578,2.57810139656067,9.48136520385742,1.63689124584198,0.221474170684814,227.382965087891,19.3361053466797,0.785671353340149,1.50754058361053,0.817220211029053,3.1476,0.142857142857143,7.43003797531128,16.0060291290283,0.139373287558556,481.873260498047,1.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.183333337306976,1.0,0.0503252185881138,11.8500003814697,0.471386760473251,0.0721687823534012,0.0320750139653683,0.167851358652115,3.58146524429321,0.0160375069826841,2.00999999046326,0.0,0.0,44.6199989318848,1.12059366703033,8.34313201904297,0.658139884471893,0.357497870922089,96.653663635254,11.5920696258545,0.170000374317169,0.61237245798111,0.166346549987793,1.9899,0.181818181818182,10.2931261062622,15.9949178695679,0.225571036338806,342.546356201172,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.085891030728817,11.9985990524292,0.413771331310272,0.0,0.0,0.152533188462257,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.701189160346985,7.25531339645386,0.377964466810226,0.359306991100311,82.4833984375,7.39924192428589,0.0,0.0,0.0,2.0202,0.4,26.5011253356934,34.9701538085938,0.142974570393562,386.349609375,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.111803397536278,1.0,1.00120615798005e-07,11.8500003814697,5.27523695836862e-07,0.0589255653321743,0.0320750139653683,0.36304759979248,3.04182171821594,0.0143443830311298,1.78999996185303,,0.0,34.1399993896484,0.967012107372284,7.38454151153564,0.549710214138031,0.254671931266785,53.4052963256836,6.72203493118286,0.16965363919735,0.5,0.12663833796978,2.118,0.111111111111111,11.4158554077148,15.9959182739258,0.254047274589539,329.852386474609,
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.572210788726807,4.0,4.75840367109015e-10,11.9985628128052,2.54761856055552e-09,0.222222223877907,0.020833333954215,0.427782446146011,5.11154460906982,0.0801852867007256,1.67999994754791,,0.0,20.2299995422363,1.77611458301544,9.41702556610107,1.35156226158142,0.46854367852211,39.5337448120117,4.53962087631226,1.26715743541718,0.952529728412628,1.17672204971313,3.3524,0.0,14.197582244873,34.9710578918457,0.286295801401138,306.240386962891,
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.642857134342194,0.0,1.33258529211311e-10,11.998706817627,4.13544309907365e-10,0.0,0.0,0.431947857141495,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.28571426868439,9.79723739624023,0.0,0.25,2.97778916358948,1.67999994754791,0.0,0.666666686534882,0.0,3.0682,0.0,16.1352195739746,34.9720077514648,0.5,261.145935058594,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.17082035541534,0.0,0.224285319447517,11.9964618682861,0.817402720451355,0.0,0.0,0.379658401012421,0.0,0.0,1.78999996185303,0.0,0.0,20.2299995422363,0.0,6.86031246185303,0.0,0.780284762382507,76.4480514526367,10.9320697784424,0.0,2.0,0.0,0.7772,0.0,32.8435592651367,15.9979419708252,0.421008199453354,252.501098632812,0.0
-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%29,2.25885272026062,2.0,0.0734295248985291,11.9885129928589,0.982467472553253,0.611966192722321,0.363080412149429,0.130657151341438,8.66465663909912,0.332137167453766,2.33999991416931,0.0,0.0,46.5299987792969,3.6277871131897,10.2970247268677,1.9515814781189,0.224032878875732,230.032760620117,19.0188980102539,2.13516902923584,2.87827062606812,2.20566248893738,2.2551,0.210526315789474,2.21393013000488,34.9698524475098,0.198114201426506,517.322570800781,1.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0589255653321743,0.0,0.137928113341331,11.9970207214355,0.35488623380661,0.0,0.0,0.32588917016983,1.41421353816986,0.0,1.57000005245209,0.0,0.0,26.2999992370605,0.569235920906067,5.23300647735596,0.0833333358168602,0.542436063289642,52.8990745544434,7.24682807922363,0.0,0.288675129413605,0.0,-0.0667,0.0,18.2903900146484,15.9977836608887,0.454169511795044,142.621109008789,1.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0625,0.0,0.0662945806980133,11.9989995956421,0.244676783680916,0.0,0.0220970865339041,0.342257887125015,0.5,0.0,1.24000000953674,0.0,0.0,59.939998626709,0.566941738128662,6.59975957870483,0.309359222650528,0.288775503635406,68.7165603637695,7.21924209594727,0.0662912577390671,0.288675129413605,0.0,-0.7827,0.0,16.4234256744385,14.1031160354614,0.196890890598297,230.564193725586,0.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.934191823005676,0.0,0.119325868785381,11.9985313415527,1.40676820278168,0.0,0.0,0.191312089562416,2.78708958625793,0.0,2.00999999046326,1.0,0.0,45.6100006103516,3.46485090255737,10.958890914917,2.50234699249268,0.259790331125259,142.232788085938,24.6425189971924,2.7196581363678,1.30215513706207,2.08707451820374,4.2774,0.428571428571429,5.40092992782593,34.970157623291,0.25451523065567,452.886871337891,1.0
-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%29,0.885725677013397,3.0,0.112366490066051,11.8900003433228,1.69887173175812,0.348461717367172,0.0535190440714359,0.293475389480591,10.0409135818481,0.141539007425308,2.23000001907349,0.0,0.0,99.0199966430664,4.48858690261841,11.4962892532349,3.10524916648865,0.171673163771629,196.181823730469,25.9757251739502,2.05324554443359,1.69999074935913,2.3294997215271,1.7543,0.181818181818182,8.74163341522217,34.9688529968262,0.139542371034622,460.402862548828,1.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.84426599740982,2.0,0.17193266749382,11.9883184432983,2.24575328826904,0.102062076330185,0.0569202154874802,0.28789409995079,8.09352588653564,0.0284601077437401,3.0,1.0,0.16666667163372,,3.40756368637085,11.7221927642822,2.13865041732788,0.254213362932205,221.020706176758,29.2665538787842,1.75660884380341,1.3896895647049,1.83521401882172,1.5062,0.285714285714286,0.781888484954834,15.9949197769165,0.0930694490671158,518.588134765625,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.117851130664349,1.0,0.0442129448056221,11.9985628128052,0.229678511619568,0.0721687823534012,0.0248451996594667,0.283424496650696,3.49413561820984,0.0175682101398706,1.89999997615814,0.0,0.0,,1.18570220470428,8.31212997436523,0.635264992713928,0.489779651165009,63.9330101013184,8.29924201965332,0.237054884433746,0.20412415266037,0.149319648742676,1.8204,0.125,13.4587135314941,34.9693794250488,0.155686259269714,297.9599609375,0.0
-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%29,0.382312327623367,0.0,0.0623398050665855,11.9989995956421,0.761327505111694,0.232307806611061,0.0748838111758232,0.16755622625351,2.22550916671753,0.0663094148039818,1.24000000953674,0.0,0.721124768257141,131.570007324219,2.06448912620544,10.1447868347168,1.3185099363327,0.243494555354118,133.334854125977,16.0148620605469,0.679357886314392,0.992799282073975,0.499705821275711,1.9203,0.285714285714286,5.67237854003906,31.9720726013184,0.160020217299461,409.121551513672,2.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.495720654726028,4.0,0.00209996174089611,11.9985628128052,0.0136364111676812,0.222222223877907,0.020833333954215,0.311913669109344,5.11154460906982,0.0713018178939819,1.67999994754791,0.0,0.0,52.0400009155273,1.726802110672,9.51022052764893,1.10784435272217,0.33808359503746,62.6484031677246,6.07924222946167,1.07965326309204,0.952529728412628,1.00505304336548,2.1578,0.0,6.98012638092041,34.9701538085938,0.138910114765167,323.700836181641,0.0
-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%2C17H2,0.293393820524216,3.0,0.0338082201778889,11.8500003814697,0.632700800895691,0.203614637255669,0.0598527938127518,0.120802402496338,12.5101585388184,0.0484449155628681,2.89000010490417,0.0,0.0,52.3199996948242,2.60123014450073,9.11202049255371,1.63279724121094,0.202907934784889,257.713165283203,18.6121044158936,0.646886765956879,0.811611413955688,0.592703223228455,3.139,0.25,1.48509705066681,15.9959239959717,0.194654867053032,556.411743164062,1.0
-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%2C4-5H2,0.440610438585281,4.0,0.0437378883361816,11.8500003814697,0.373628795146942,0.563661098480225,0.148308381438255,0.399849474430084,15.7143325805664,0.219811335206032,2.45000004768372,0.0,0.0,34.1399993896484,3.05057907104492,10.2320804595947,2.39064002037048,0.1916214376688,132.440124511719,13.2812767028809,1.71307837963104,1.04994332790375,2.01303863525391,3.3698,0.0588235294117647,8.81331539154053,15.995922088623,0.196880087256432,459.908813476562,2.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,2.52608823776245,0.0,0.0977352485060692,11.9985847473145,1.31355679035187,0.300349175930023,0.120451420545578,0.194896817207336,0.81649661064148,0.159559890627861,1.01999998092651,1.0,1.0,,8.24663734436035,11.3674831390381,4.28214693069458,0.206955119967461,188.767837524414,30.8576908111572,4.73431158065796,1.53326976299286,2.88943338394165,2.172,0.375,3.02943730354309,31.9742698669434,0.162674844264984,426.647857666016,1.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.600698351860046,4.0,0.0533501319587231,11.8500003814697,0.768560945987701,0.284517794847488,0.0555555559694767,0.118714570999146,12.3619976043701,0.100116394460201,2.45000004768372,0.0,0.0,77.3399963378906,3.01163721084595,10.9992933273315,2.02431726455688,0.286995559930801,152.863006591797,14.078483581543,1.01845073699951,0.98559856414795,1.23275125026703,3.0022,0.125,6.12821960449219,31.9720726013184,0.117761731147766,445.544952392578,0.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.182665541768074,0.0,0.0666649714112282,11.8900003433228,1.03647553920746,0.0,0.0,0.224922880530357,0.0,0.0,2.23000001907349,0.0,0.0,54.5699996948242,2.61653876304626,6.56926965713501,1.3947879076004,0.186916083097458,259.608062744141,43.7025871276855,0.3820461332798,0.926776707172394,0.367020457983017,4.5446,0.75,1.39999055862427,30.973762512207,0.299379050731659,500.948913574219,1.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.219913199543953,2.0,0.0332355499267578,11.9967565536499,0.225004643201828,0.282117545604706,0.0532932952046394,0.296808570623398,8.44211196899414,0.0708615332841873,2.23000001907349,0.0,0.0,44.4799995422363,1.79486393928528,8.57438373565674,1.22033607959747,0.354353904724121,90.3958358764648,11.6196556091309,0.569400668144226,0.622008442878723,0.627074122428894,1.5382,0.0,7.12466716766357,15.9977855682373,0.340491086244583,277.593078613281,1.0
-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%29,0.27802911400795,3.0,1.33833850668452e-08,11.8500003814697,1.31310315509836e-07,0.184195280075073,0.0240562614053488,0.224239602684975,9.3907413482666,0.0354054644703865,2.00999999046326,0.0,0.0,77.7600021362305,1.4178307056427,8.88825702667236,0.811644434928894,0.241906017065048,85.685905456543,9.70365619659424,0.371276557445526,1.08377695083618,0.387579053640366,-0.1391,0.153846153846154,8.86641216278076,15.9979238510132,0.191587507724762,172.445190429688,1.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.150000005960464,0.0,0.0656703412532806,11.9985771179199,0.276456505060196,0.0,0.0750000029802322,0.284557074308395,1.0,0.0,1.46000003814697,0.0,0.0,63.189998626709,0.956023514270782,8.60701370239258,0.597213566303253,0.413182497024536,52.0942993164062,10.8192415237427,0.224999994039536,0.288675129413605,0.0,-0.3602,0.0,11.2200288772583,31.972677230835,0.206047922372818,250.952117919922,0.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.102456383407116,2.0,1.51198431552757e-09,11.9886379241943,7.12661574198137e-09,0.16666667163372,0.0166666675359011,0.442332118749619,2.14913988113403,0.01490711979568,1.46000003814697,0.0,0.0,66.2399978637695,0.628162145614624,6.41464805603027,0.33919283747673,0.32166463136673,51.9996147155762,7.01282787322998,0.108120687305927,0.577350258827209,0.0786290466785431,-0.1122,0.0,11.4508047103882,15.9959182739258,0.249284565448761,120.973403930664,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.527510583400726,4.0,0.0264301598072052,11.8500003814697,0.212384715676308,0.222222223877907,0.020833333954215,0.44226399064064,5.11154460906982,0.0745281279087067,2.33999991416931,0.0,0.0,26.0200004577637,1.73803389072418,8.74811363220215,1.19118571281433,0.469850182533264,110.302085876465,13.5516910552979,1.12373566627502,0.952529728412628,1.08678770065308,2.194,0.0,12.4267301559448,14.0030784606934,0.193095520138741,354.082153320312,0.0
-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%2C1-2H3,0.402750372886658,5.0,0.00470120878890157,11.8500003814697,0.0934128239750862,0.286596477031708,0.0518340393900871,0.219351261854172,15.9827899932861,0.0656057596206665,2.89000010490417,0.0,0.0,44.4799995422363,2.82867765426636,9.92890167236328,1.76278209686279,0.248343825340271,278.022766113281,21.756519317627,0.850901424884796,1.03025674819946,0.858596801757812,3.4564,0.2,5.8348536491394,15.9959239959717,0.0884008780121803,566.49365234375,0.0
-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%2C1H3,0.597574770450592,6.0,0.015836488455534,11.9933423995972,0.202427715063095,0.445511013269424,0.0642361119389534,0.21950888633728,15.9953508377075,0.129106134176254,2.77999997138977,0.0,0.0,60.1599998474121,3.35151839256287,10.663480758667,2.3164176940918,0.236165687441826,123.693458557129,13.2812767028809,1.8607474565506,1.33241188526154,2.42774963378906,2.3526,0.0,3.99950098991394,15.9959230422974,0.153319329023361,370.088806152344,2.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,1.73886072635651,0.0,0.160953879356384,11.998706817627,0.507357537746429,0.0,0.0,0.329343497753143,0.0,0.0,1.12999999523163,0.0,0.0,37.2999992370605,0.727501928806305,10.1373453140259,0.0,0.361522018909454,11.8532304763794,3.31120705604553,0.311786562204361,1.65470051765442,0.0,0.1065,0.166666666666667,12.0666036605835,34.9710578918457,0.390266239643097,175.761642456055,1.0
-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%2C21-22H2,0.58828341960907,4.0,0.0765166059136391,11.8500003814697,1.24064183235168,0.394337564706802,0.0833333358168602,0.435059100389481,27.5189113616943,0.087630569934845,3.22000002861023,0.0,0.0,75.8899993896484,3.57229280471802,12.5848503112793,2.43646693229675,0.198703557252884,302.106506347656,17.264518737793,1.43117260932922,1.47713649272919,1.76343166828156,3.7987,0.0833333333333333,7.59628868103027,14.0051031112671,0.122992366552353,574.37841796875,0.0
-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%2C2H3,1.63061356544495,0.0,0.189026072621346,11.8900003433228,2.10399270057678,1.06862235069275,0.367199093103409,0.2559514939785,21.3989067077637,0.756417214870453,3.44000005722046,0.0,0.0,37.2999992370605,7.59232664108276,12.049786567688,6.30407047271729,0.274389863014221,217.762710571289,29.3813819885254,7.44281673431396,2.3372950553894,9.95773696899414,3.6366,0.0,5.93887710571289,15.995924949646,0.154402643442154,455.358428955078,1.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,1.86473214626312,13.0,0.0127919362857938,11.8500003814697,1.00388944149017,0.787201344966888,0.147771224379539,0.0753240883350372,39.8838005065918,0.211281001567841,3.22000002861023,0.0,0.0,294.459991455078,8.55436515808105,12.9514112472534,5.8026647567749,0.0701452046632767,707.069458007812,44.7465896606445,4.06293201446533,5.53934621810913,4.86144018173218,8.5472,0.157894736842105,1.49574542045593,31.9730758666992,0.0689190328121185,1032.44665527344,5.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.13913905620575,11.9989995956421,0.56994640827179,0.0,0.0,0.274969965219498,0.0,0.0,1.57000005245209,0.0,0.0,38.0499992370605,0.394337564706802,6.13325881958008,0.144337564706802,0.425365328788757,84.6709289550781,9.61207008361816,0.0,0.0,0.0,-0.1403,0.5,12.1396741867065,14.1130771636963,0.2207190990448,295.481475830078,0.0
-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%29,0.865191280841827,3.0,0.0623300299048424,11.9883060455322,1.7552809715271,0.32819864153862,0.0766792371869087,0.10984942317009,16.0254917144775,0.0830052196979523,2.33999991416931,0.0,0.0,,4.34638118743896,11.6217594146729,2.77875185012817,0.135082826018333,296.078216552734,26.3368988037109,1.64263105392456,2.51230525970459,1.66931140422821,1.5463,0.2,4.02396774291992,31.9720726013184,0.121322743594646,462.120513916016,4.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.288611769676208,3.0,0.088553436100483,11.8500003814697,0.8536576628685,0.301472395658493,0.0580769516527653,0.165484383702278,9.72190475463867,0.061677772551775,2.23000001907349,0.0,0.0,38.689998626709,1.96140730381012,9.04888343811035,1.23318195343018,0.297167658805847,125.12467956543,14.7640695571899,0.697288453578949,0.735702276229858,0.635595858097076,1.6347,0.142857142857143,7.75210523605347,15.996922492981,0.163438007235527,336.140319824219,0.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.235702261328697,2.0,0.127073779702187,11.9985313415527,1.34512519836426,0.117851130664349,0.0277777779847383,0.129985839128494,7.88308000564575,0.039283711463213,2.11999988555908,0.0,0.0,18.4599990844727,2.02333879470825,8.55247211456299,1.1988707780838,0.280671060085297,144.476058959961,17.7904834747314,0.393802672624588,0.40824830532074,0.464634537696838,3.1124,0.428571428571429,5.49132394790649,34.970157623291,0.116886273026466,465.743560791016,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.288675129413605,0.0,0.0698160007596016,11.9985990524292,0.261889040470123,0.0,0.0,0.426797032356262,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.654653668403625,7.406005859375,0.0,0.491586685180664,84.9140014648438,8.07244873046875,0.0,0.40824830532074,0.0,2.1489,0.0,34.2148933410645,34.9693794250488,0.290856301784515,353.682800292969,0.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.153470501303673,11.9989070892334,0.400551557540894,0.0,0.0,0.30264338850975,0.0,0.0,1.46000003814697,0.0,0.0,0.0,1.92857146263123,8.54524803161621,0.0,0.5,48.2157020568848,6.95282793045044,0.0,0.0,0.0,1.7762,0.333333333333333,40.1812171936035,78.91943359375,0.168603703379631,314.330444335938,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0657169669866562,11.9989995956421,0.498858362436295,0.0,0.0,0.131029859185219,0.0,0.0,1.78999996185303,0.0,0.0,38.0499992370605,0.924667656421661,6.8876428604126,0.477062076330185,0.364396899938583,102.089942932129,13.9848976135254,0.0,0.0,0.0,0.6399,0.666666666666667,13.8554954528809,14.1130790710449,0.189083307981491,300.200927734375,0.0
-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%2Fh1-5H3,1.84200847148895,6.0,0.0869758874177933,11.8900003433228,0.94075071811676,0.156742617487907,0.015625,0.356155902147293,0.0,0.0600256361067295,1.78999996185303,0.0,0.0,102.419998168945,3.19214963912964,11.2567577362061,2.43341207504272,0.125847011804581,172.879776000977,20.1661052703857,3.36472344398499,3.18048405647278,4.67701101303101,4.8951,0.19047619047619,4.91005277633667,15.9999418258667,0.136591956019402,562.582824707031,6.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,6.43662290134017e-10,11.8500003814697,2.61154387004581e-09,0.0,0.0370370373129845,0.499997198581696,0.0,0.0,2.11999988555908,,0.0,0.0,0.666666686534882,6.39342927932739,0.38490018248558,0.16666667163372,50.4386558532715,6.559241771698,0.0,0.0,0.0,1.6866,0.0,2.88803458213806,12.1500539779663,0.16666667163372,281.622711181641,
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.30930733680725,0.0,0.150421008467674,11.9985628128052,0.793833434581757,0.222222223877907,0.0370370373129845,0.408920705318451,0.0,0.251976311206818,1.46000003814697,0.0,0.0,0.0,5.8567099571228,11.6940746307373,3.38137316703796,0.16666667163372,27.4161434173584,9.07924175262451,6.42127370834351,1.15470051765442,9.34938430786133,3.6444,0.0,8.81879997253418,34.9739570617676,0.108260042965412,377.83935546875,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.323895931243896,3.0,0.014116195961833,11.9935121536255,0.097299039363861,0.20412415266037,0.0240562614053488,0.324746519327164,5.85380077362061,0.0518340393900871,2.00999999046326,0.0,0.0,52.0400009155273,1.30329406261444,8.23973178863525,0.658956468105316,0.377007991075516,82.6826782226562,9.61207008361816,0.428561210632324,0.760079681873322,0.475100815296173,1.1594,0.0,8.09467124938965,14.0092802047729,0.154730126261711,294.887359619141,0.0
-InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.734216749668121,3.0,0.035956833511591,11.8500003814697,0.98874568939209,0.310301214456558,0.0580769516527653,0.16626650094986,11.2608127593994,0.0647992268204689,3.0,0.0,0.0,54.7400016784668,5.09444665908813,11.5755014419556,3.43199157714844,0.212721720337868,395.041076660156,38.8197975158691,1.54764199256897,1.00886201858521,1.69841468334198,5.3212,0.434782608695652,5.40380144119263,31.9720726013184,0.107027642428875,629.874816894531,1.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.238835453987122,3.0,0.0987346023321152,11.8500003814697,0.924229383468628,0.190371423959732,0.0598527938127518,0.191417798399925,11.3998241424561,0.0459639020264149,2.67000007629395,0.0,0.0,26.0200004577637,2.04558372497559,9.94457149505615,1.3776113986969,0.363657981157303,116.801773071289,11.3652772903442,0.707068979740143,0.538451671600342,0.750154256820679,2.9358,0.0714285714285714,7.11184597015381,14.003080368042,0.149490654468536,391.156219482422,0.0
-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%29,1.40929567813873,1.0,0.233899384737015,11.8500003814697,4.12082958221436,0.494111806154251,0.230946183204651,0.343585878610611,25.1398105621338,0.307199597358704,2.55999994277954,1.0,0.907166600227356,191.130004882812,7.32613372802734,11.9616804122925,4.81914091110229,0.0887326970696449,345.655426025391,42.9474182128906,3.98633313179016,2.69691157341003,4.72932100296021,-0.436299999999997,0.1,2.55480337142944,34.969856262207,0.052032433450222,496.519897460938,1.0
-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%29,0.413168996572495,2.0,,11.9989995956421,,0.435857951641083,0.159856364130974,,5.69378614425659,0.137766435742378,1.46000003814697,0.0,0.200000002980232,,2.74217414855957,9.9207592010498,1.9956511259079,,,13.7644491195679,1.03887152671814,1.12200844287872,0.891359627246857,2.2471,0.133333333333333,,31.9720726013184,,,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%2C1-5H3,3.49788618087769,0.0,0.156224504113197,11.8900003433228,2.41291880607605,1.14778995513916,0.341478914022446,0.371123760938644,22.0230903625488,0.815297961235046,3.76999998092651,0.0,0.0,118.220001220703,10.4827661514282,13.0476455688477,8.28645133972168,0.13845020532608,368.373474121094,49.0591087341309,11.6532392501831,5.11469078063965,16.2653503417969,2.73910000000001,0.138888888888889,3.27655363082886,15.9999551773071,0.0744908526539803,483.364593505859,1.0
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.12360525131226,4.0,0.0818069949746132,11.8500003814697,1.49089336395264,0.23848395049572,0.0555555559694767,0.124273076653481,14.4015293121338,0.0706150457262993,2.89000010490417,0.0,0.0,35.5299987792969,3.33383083343506,9.79938983917236,2.06583952903748,0.223976761102676,254.128189086914,23.7945194244385,1.59116077423096,2.08073353767395,1.47534155845642,4.3374,0.227272727272727,1.21831333637238,34.9688529968262,0.199655324220657,580.36083984375,1.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0152200730517507,11.789999961853,0.0535461343824863,0.0,0.0,0.302296012639999,0.0,0.0,1.89999997615814,0.0,0.0,0.0,0.16666667163372,5.9972972869873,0.0,0.293559193611145,54.4796829223633,6.559241771698,0.0,0.0,0.0,1.3584,0.333333333333333,13.8572931289673,12.2100191116333,0.181896656751633,305.127868652344,0.0
-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%2C1H3,0.618575513362885,6.0,0.0284188743680716,11.8500003814697,0.362896949052811,0.422030478715897,0.0642361119389534,0.225655764341354,15.9953508377075,0.12639494240284,2.55999994277954,0.0,0.0,68.2799987792969,3.45024061203003,10.7168750762939,2.50855207443237,0.236823976039886,116.174057006836,13.0108633041382,2.01969695091248,1.58440625667572,2.57593584060669,3.2018,0.0454545454545455,9.32086849212646,15.9979314804077,0.161840945482254,415.322570800781,4.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.16666667163372,0.0,2.32200081384804e-09,11.8500003814697,1.58825770313342e-08,0.235702261328697,0.0555555559694767,0.340382635593414,8.59655952453613,0.0641500279307365,2.55999994277954,0.0,0.0,0.0,1.65868926048279,8.88276863098145,1.13290584087372,0.123182572424412,74.4529190063477,8.74565601348877,0.5,0.333333343267441,0.513200223445892,2.8398,0.0,1.62704885005951,12.1501121520996,0.125589475035667,365.503143310547,0.0
-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%2C1-4H3,2.61490654945374,0.0,0.147880345582962,11.9884157180786,1.93197154998779,2.99700427055359,0.980714797973633,0.356869041919708,11.5696105957031,1.66323065757751,3.0,0.0,0.0,118.220001220703,7.8988299369812,13.2456035614014,6.18051719665527,0.148823067545891,258.553253173828,31.5677967071533,8.88332939147949,3.89808940887451,12.9763450622559,-0.0698999999999971,0.0344827586206897,4.81472253799438,16.0066509246826,0.0803022682666779,376.603210449219,1.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.129099443554878,0.0,0.098058208823204,11.8900003433228,0.914187014102936,0.0,0.0,0.243318691849709,0.0,0.0,2.11999988555908,1.0,0.0,29.2600002288818,1.5977611541748,8.05663394927979,0.834212124347687,0.322016716003418,146.077743530273,21.8641395568848,0.193649172782898,0.288675129413605,0.220386534929276,1.7623,0.666666666666667,4.20148992538452,14.0040817260742,0.164783552289009,381.461273193359,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.149071201682091,0.0,0.0780635923147202,11.9889097213745,0.25951936841011,0.0,0.0,0.439246088266373,0.0,0.0,1.35000002384186,1.0,0.0,46.3300018310547,0.166267320513725,6.00500297546387,0.0,0.384911775588989,59.1413612365723,7.51724195480347,0.0,0.40824830532074,0.0,-1.0517,0.25,17.4403038024902,16.0059242248535,0.275110989809036,178.542663574219,1.0
-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%29,0.36455824971199,1.0,0.0473911799490452,11.994402885437,0.681352257728577,0.256364077329636,0.0737416818737984,0.126379355788231,7.89757919311523,0.0778678804636002,2.11999988555908,0.0,0.0,,2.52325201034546,9.29199504852295,1.60636961460114,0.212946712970734,190.583984375,17.7181053161621,0.695948123931885,0.89516818523407,0.71141517162323,2.4918,0.117647058823529,3.67527389526367,14.0094022750854,0.127654105424881,485.051177978516,0.0
-InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.20851135253906,3.0,0.0860374122858047,11.9985237121582,1.03488314151764,0.175366476178169,0.0240562614053488,0.184968769550323,7.49349641799927,0.0665826052427292,2.33999991416931,0.0,0.0,32.5900001525879,2.29582524299622,10.1191663742065,1.57055389881134,0.296468198299408,149.405838012695,14.1852769851685,1.39513182640076,2.18682599067688,1.32307195663452,3.7098,0.125,7.87739181518555,34.970157623291,0.188881888985634,518.606323242188,0.0
-InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.335278689861298,3.0,0.0352100506424904,11.9989995956421,0.518016219139099,0.135508760809898,0.0240562614053488,0.133582964539528,7.18844223022461,0.0313375033438206,1.89999997615814,0.0,0.25,75.9599990844727,1.72996127605438,8.71534633636475,1.18237721920013,0.272296249866486,156.493453979492,17.6104831695557,0.641410350799561,1.24845516681671,0.648192048072815,3.1246,0.25,6.87065315246582,16.0169982910156,0.17135551571846,424.301910400391,2.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.36873984336853,2.0,0.0506792441010475,11.9985179901123,0.877952635288239,0.107038088142872,0.0277777779847383,0.141947776079178,10.6466913223267,0.0320644564926624,2.45000004768372,1.0,0.0,40.5400009155273,3.20450973510742,10.3081569671631,2.29928851127625,0.216754674911499,210.855697631836,24.5489330291748,1.05117642879486,0.945705771446228,1.15451741218567,2.0432,0.473684210526316,10.7162017822266,34.970157623291,0.169248566031456,461.967834472656,1.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.117851130664349,1.0,0.0396866612136364,11.9985513687134,0.217357337474823,0.0721687823534012,0.0320750139653683,0.316237479448318,3.96540641784668,0.0226804614067078,2.11999988555908,0.0,0.0,0.0,1.3057347536087,8.47887992858887,0.745271801948547,0.339970588684082,59.5067100524902,8.07244873046875,0.272154480218887,0.20412415266037,0.179808929562569,2.4254,0.125,23.4344215393066,34.9693794250488,0.149595350027084,331.067901611328,0.0
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.567162871360779,3.0,0.018696304410696,11.994384765625,0.204558968544006,0.696713507175446,0.109435893595219,0.319551676511765,8.6147813796997,0.176788255572319,2.33999991416931,1.0,0.63245552778244,52.0099983215332,2.98564219474792,10.481333732605,2.21493148803711,0.23630228638649,130.333145141602,17.078483581543,1.87188005447388,1.21379792690277,2.27084279060364,1.8425,0.0,9.03366088867188,14.0089292526245,0.160922482609749,359.684844970703,0.0
-InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,2.74674010276794,6.0,0.146610379219055,11.9882774353027,4.2116265296936,1.0168741941452,0.15311436355114,0.41575488448143,31.4953594207764,0.288151621818542,4.42999982833862,2.0,1.12468266487122,,11.8547830581665,12.0744886398315,7.91240072250366,0.0708436220884323,914.497802734375,78.5640029907227,7.33929777145386,5.35378885269165,9.17217445373535,3.79210000000001,0.0793650793650794,0.809035956859589,16.00905418396,0.0467664711177349,820.95263671875,3.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.423858374357224,0.0,0.178690820932388,11.998706817627,0.505135118961334,0.0,0.0,0.324943244457245,0.0,0.0,1.24000000953674,0.0,0.0,37.2999992370605,0.560031235218048,8.18281364440918,0.0,0.382776528596878,19.9181575775146,3.98441410064697,0.0,0.666666686534882,0.0,-0.46,0.2,14.1604518890381,34.9701538085938,0.354477733373642,152.189483642578,1.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.729695737361908,6.0,0.0954913347959518,11.9985208511353,1.25505232810974,0.368390560150146,0.0481125228106976,0.153039410710335,15.8385400772095,0.116352938115597,2.45000004768372,0.0,0.0,52.0400009155273,3.19262623786926,9.86156463623047,2.00318169593811,0.249430686235428,154.722869873047,12.6384840011597,1.36088800430298,1.35105729103088,1.53873026371002,3.7486,0.111111111111111,9.19027137756348,34.970157623291,0.102954588830471,481.651519775391,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.258198887109756,0.0,0.0832642987370491,11.9989995956421,0.276316583156586,0.0,0.0,0.419718116521835,0.0,0.0,1.46000003814697,1.0,0.0,29.2600002288818,0.0,5.86555194854736,0.0,0.515679061412811,53.5163841247559,8.74565601348877,0.0,0.577350258827209,0.0,-0.5783,0.0,17.7243995666504,14.113076210022,0.263350993394852,210.272323608398,0.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,0.0,0.0662746578454971,11.8900003433228,0.742870688438416,0.0,0.0,0.175219491124153,0.0,0.0,2.11999988555908,0.0,0.0,24.0599994659424,1.43566012382507,7.03813600540161,0.70710676908493,0.308597147464752,162.339904785156,21.8641395568848,0.0,0.0,0.0,1.6808,0.777777777777778,0.981605052947998,14.0040817260742,0.168968960642815,404.115570068359,0.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.262891709804535,3.0,0.0309747438877821,11.8500003814697,0.339962989091873,0.190371423959732,0.0598527938127518,0.160456046462059,11.7084808349609,0.0459639020264149,2.67000007629395,0.0,0.0,26.0200004577637,2.01780605316162,9.53583335876465,1.30617260932922,0.366758733987808,123.794982910156,11.3652772903442,0.580187559127808,0.622008442878723,0.61141961812973,2.9358,0.0714285714285714,7.75579023361206,14.003080368042,0.150490432977676,425.05908203125,0.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.524890661239624,0.0,0.257633030414581,11.998706817627,0.703867733478546,0.0,0.0,0.258656531572342,1.0,0.0,1.35000002384186,0.0,0.0,0.0,1.04978132247925,8.7640151977539,0.0,0.371445685625076,42.0071029663086,4.53962087631226,0.0,0.40824830532074,0.0,2.0289,0.25,28.06858253479,34.9710578918457,0.390548408031464,333.126373291016,0.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.100000001490116,0.0,0.147421166300774,11.8999996185303,0.758016049861908,0.0,0.0,0.376249879598618,0.0,0.0,1.78999996185303,1.0,1.0,32.6699981689453,1.69792556762695,7.42852210998535,1.13564145565033,0.344212561845779,104.76399230957,14.7364835739136,0.207735031843185,0.20412415266037,0.182246178388596,1.4817,0.111111111111111,1.44971930980682,15.9949169158936,0.0949890539050102,360.970062255859,1.0
-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%29,0.645370423793793,3.0,0.084602028131485,11.8900003433228,1.58634948730469,0.164266422390938,0.0240562614053488,0.231900662183762,12.0373210906982,0.0375895611941814,3.0,0.0,0.0,62.0499992370605,3.23043608665466,9.00277137756348,1.99568200111389,0.188812732696533,347.291595458984,32.7525901794434,0.714346528053284,1.30341649055481,0.695985853672028,4.6299,0.409090909090909,5.14057636260986,15.9969301223755,0.11564339697361,528.494506835938,0.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.831987082958221,4.0,0.109680101275444,11.9933195114136,2.12732744216919,0.214076176285744,0.0555555559694767,0.118488356471062,14.3116302490234,0.0641289129853249,3.10999989509583,2.0,0.0,6.48000001907349,3.31372451782227,9.4468011856079,2.0595850944519,0.258293598890305,268.005218505859,28.0105533599854,1.26497995853424,1.40824830532074,1.19495368003845,3.4094,0.2,2.54847049713135,14.0092868804932,0.0585708767175674,604.052551269531,0.0
-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%29,2.83245873451233,14.0,0.102928824722767,11.9989995956421,3.90302085876465,0.937020421028137,0.125863581895828,0.146587267518044,37.7282447814941,0.275738030672073,2.11999988555908,0.0,0.0,426.420013427734,10.2356443405151,12.9253206253052,7.05727195739746,0.0622641332447529,528.662902832031,54.0569686889648,5.80765914916992,8.81057643890381,7.16057634353638,5.1616,0.142857142857143,1.39019811153412,31.9753131866455,0.0515727698802948,693.086853027344,10.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0819931551814079,11.9986352920532,0.27942281961441,0.0,0.0,0.220128625631332,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.534522473812103,7.11486625671387,0.303045749664307,0.476484477519989,47.2128372192383,5.21282815933228,0.0,0.0,0.0,1.9777,0.25,35.8941497802734,34.9701538085938,0.231378927826881,314.33740234375,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.09263730049133,0.0,0.233705043792725,11.998706817627,0.705275535583496,0.0,0.0,0.292979866266251,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.36370599269867,10.7188091278076,0.0,0.326859712600708,11.6256904602051,3.86641407012939,0.584445416927338,1.56066012382507,0.0,2.5954,0.2,20.0552616119385,34.9720077514648,0.558782637119293,274.452117919922,0.0
-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%29,0.504339337348938,0.0,0.0889593958854675,11.9974336624146,1.17788052558899,0.165963649749756,0.0645284727215767,0.290210872888565,5.5662636756897,0.0581285208463669,1.57000005245209,1.0,1.21644043922424,107.589996337891,2.70034766197205,8.80393695831299,1.7373263835907,0.14510703086853,260.067779541016,27.6799335479736,0.640296638011932,2.66583180427551,0.551119387149811,1.5092,0.428571428571429,3.21093988418579,19.001256942749,0.167336493730545,513.565734863281,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.262891709804535,2.0,0.0155041143298149,11.8500003814697,0.100133143365383,0.16666667163372,0.0277777779847383,0.249952211976051,5.65685415267944,0.0438152849674225,2.11999988555908,,0.0,26.0200004577637,1.07735025882721,7.63714265823364,0.566452920436859,0.507396936416626,80.8897857666016,9.17886257171631,0.239411175251007,0.577350258827209,0.286372244358063,1.5772,0.0,10.6401796340942,14.003077507019,0.208197668194771,317.452758789062,
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0456435456871986,0.0,0.0296545177698135,11.9965486526489,0.144801437854767,0.0,0.0,0.200785309076309,0.5,0.0,1.46000003814697,0.0,0.0,53.310001373291,0.194963529706001,5.55851697921753,0.0789344683289528,0.34726619720459,54.0964889526367,7.38203477859497,0.0186339002102613,0.40824830532074,0.0,0.6393,0.4,9.70184230804443,15.9982585906982,0.298696279525757,178.278869628906,0.0
-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,0.591416001319885,5.0,0.0710405185818672,11.8500003814697,0.893922984600067,0.291233360767365,0.0518340393900871,0.12713785469532,13.0106897354126,0.0881382301449776,2.11999988555908,0.0,0.0,43.3699989318848,2.69974112510681,9.72992134094238,1.76791286468506,0.305923640727997,104.393249511719,11.6644487380981,1.06673061847687,1.39516818523407,1.11805987358093,5.2171,0.157894736842105,3.18001055717468,34.9698524475098,0.125786408782005,522.498840332031,2.0
-InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.578846037387848,1.0,0.109479211270809,11.994384765625,1.28973150253296,0.40759339928627,0.0801875367760658,0.211302310228348,8.4934778213501,0.118465080857277,2.00999999046326,0.0,0.0,121.839996337891,3.44855713844299,10.8326835632324,2.51151442527771,0.139427900314331,210.583755493164,20.5645198822021,1.62696886062622,1.36557853221893,1.97110533714294,0.4458,0.0476190476190476,2.55423736572266,14.0106678009033,0.0840854421257973,453.906188964844,0.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.18836435675621,11.9994735717773,0.319816172122955,0.0,0.0,0.335639655590057,0.0,0.0,1.35000002384186,0.0,0.0,0.0,0.0,6.53172636032104,0.0,0.5,29.0736637115479,3.0264139175415,0.0,0.0,0.0,1.4215,0.0,45.0043601989746,34.9701538085938,0.500762104988098,271.755065917969,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.11237239837646,0.0,0.235135793685913,11.8900003433228,1.06886291503906,0.0,0.0,0.273285329341888,0.0,0.0,1.89999997615814,0.0,0.0,9.22999954223633,0.61237245798111,7.49042320251465,0.0,0.77616161108017,73.6031265258789,15.0344839096069,0.20412415266037,1.56066012382507,0.0,1.4313,0.2,10.3226623535156,15.9949159622192,0.123332180082798,272.369567871094,0.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0431816391646862,11.9963550567627,0.429908335208893,0.0,0.0,0.0789719149470329,0.0,0.0,1.89999997615814,0.0,0.0,29.4599990844727,0.877853214740753,6.4919810295105,0.413011431694031,0.427290380001068,108.626243591309,17.2208976745605,0.0,0.0,0.0,0.7954,0.714285714285714,13.9818878173828,15.9982585906982,0.227923065423965,286.285308837891,0.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.115470051765442,0.0,0.034775510430336,11.9886302947998,0.48778834939003,0.0,0.0,0.0804398730397224,0.0,0.0,2.00999999046326,1.0,1.0,32.6699981689453,1.35311305522919,7.39358568191528,0.699366331100464,0.325070351362228,167.269515991211,20.4293117523193,0.0743570029735565,0.288675129413605,0.0525783412158489,1.6407,0.6,12.73850440979,16.0059261322021,0.239992961287498,378.061187744141,1.0
-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%2C1-2H3,0.451184451580048,6.0,0.0465035960078239,11.9961957931519,0.715554356575012,0.310875236988068,0.0481125228106976,0.223870441317558,15.0080585479736,0.0714758932590485,2.55999994277954,0.0,0.0,70.5,2.800288438797,10.0171718597412,1.78141415119171,0.222817689180374,209.658874511719,20.0033111572266,1.10783922672272,1.13807117938995,1.17347240447998,2.5352,0.157894736842105,2.96339273452759,15.9982633590698,0.0797325149178505,462.673736572266,0.0
-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%29,0.47747141122818,0.0,0.116317361593246,11.9944229125977,1.02702808380127,0.648104131221771,0.219020053744316,0.231827914714813,8.9062271118164,0.315344512462616,2.11999988555908,1.0,1.0,53.7000007629395,3.7165515422821,10.0911874771118,3.01035833358765,0.234623789787292,167.669082641602,22.977725982666,1.88137233257294,0.894173979759216,2.49494576454163,1.2951,0.0,1.4857017993927,14.0089263916016,0.149167090654373,397.638275146484,0.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.56898164749146,0.0,0.176431104540825,11.9985370635986,1.49454784393311,0.615596115589142,0.184332758188248,0.224216088652611,6.87156677246094,0.278502225875854,1.67999994754791,1.0,0.0,62.6800003051758,4.03246784210205,13.2399339675903,3.24216198921204,0.230439200997353,113.436454772949,16.1816558837891,3.6075336933136,2.35380864143372,4.68471479415894,2.8514,0.117647058823529,7.17953538894653,34.9710578918457,0.273214757442474,389.196624755859,2.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.520062506198883,4.0,,11.9974594116211,,0.464041620492935,0.107108667492867,,5.87101554870605,0.111772589385509,1.24000000953674,0.0,0.338061690330505,132.679992675781,2.70586347579956,10.1799783706665,1.82236266136169,,,16.0738277435303,0.953585743904114,2.60760712623596,0.902746856212616,3.9848,0.19047619047619,,31.9720726013184,,,2.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,1.53030313754243e-07,11.9888439178467,5.45330635759456e-07,0.0,0.0,0.215726673603058,0.0,0.0,1.57000005245209,0.0,0.0,37.2999992370605,0.164633721113205,5.54275465011597,0.0351364202797413,0.552758157253265,71.9500198364258,5.33082818984985,0.0,0.0,0.0,0.257,0.25,31.2477188110352,16.0060234069824,0.325980395078659,177.228469848633,1.0
-InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.75688409805298,0.0,0.24203072488308,11.9985237121582,1.69628620147705,2.74808025360107,0.845332324504852,0.249012768268585,7.7707200050354,2.54049110412598,2.11999988555908,0.0,0.0,0.0,9.41585636138916,15.5414514541626,7.61427307128906,0.142608597874641,77.0006408691406,11.2656564712524,16.9049129486084,2.68646693229675,28.0790271759033,5.2702,0.0,7.12050151824951,34.9739570617676,0.212239563465118,472.349945068359,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.238835453987122,1.0,0.000889377784915268,11.8500003814697,0.00659376941621304,0.27130451798439,0.0518340393900871,0.404950201511383,10.127366065979,0.0715930610895157,2.45000004768372,0.0,0.0,26.0200004577637,1.82336151599884,9.42484188079834,1.25046277046204,0.427527099847794,76.79150390625,9.17886257171631,0.707068979740143,0.538451671600342,0.745857000350952,2.422,0.0,8.49940586090088,14.0030794143677,0.175745636224747,324.825103759766,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.149071201682091,2.0,9.30089072426199e-09,11.8500003814697,4.80290260895799e-08,0.16666667163372,0.0277777779847383,0.347666352987289,5.65685415267944,0.0248451996594667,1.89999997615814,0.0,0.0,40.4599990844727,0.849709272384644,6.77386045455933,0.452632397413254,0.429665774106979,59.3002891540527,6.559241771698,0.135756701231003,0.577350258827209,0.137870818376541,1.0978,0.0,15.0140552520752,15.9959173202515,0.259644895792007,184.703002929688,0.0
-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%2C9-10H2,0.58117014169693,4.0,0.108862400054932,11.9943332672119,1.41189420223236,0.549626410007477,0.0909108966588974,0.1658895611763,18.7522296905518,0.164997741580009,2.77999997138977,2.0,0.0,40.6199989318848,3.89605355262756,10.2324371337891,2.86801719665527,0.199459344148636,172.103897094727,17.6744842529297,1.99653136730194,1.26256453990936,2.58968877792358,2.0892,0.0,6.47562837600708,15.995924949646,0.181211099028587,433.697509765625,2.0
-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%29,1.8962630033493,0.0,0.105970494449139,11.9961042404175,3.14962458610535,0.0,0.0,0.179865255951881,35.7020988464355,0.0,3.44000005722046,0.0,0.0,288.510009765625,8.61160182952881,11.1920433044434,5.67879629135132,0.0690142884850502,780.039794921875,73.4192123413086,3.33178734779358,4.36735963821411,3.65672850608826,-3.49139999999999,0.63265306122449,0.0,16.0093593597412,0.0462505519390106,728.848327636719,6.0
-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%29,0.234364375472069,1.0,0.025763813406229,11.8500003814697,0.278222173452377,0.0589255653321743,0.0248451996594667,0.169637307524681,4.49915361404419,0.0124225998297334,1.78999996185303,0.0,0.0,74.5800018310547,1.26175963878632,8.62838172912598,0.699512898921967,0.274479508399963,132.262451171875,12.7768630981445,0.273624956607819,0.810617208480835,0.229683205485344,0.702799999999999,0.230769230769231,9.16918277740479,15.995922088623,0.198022246360779,320.065979003906,1.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.170555755496025,0.0,0.119909510016441,11.9963550567627,0.917419254779816,0.0,0.0,0.243363112211227,2.40685200691223,0.0,1.67999994754791,0.0,0.0,88.620002746582,2.02714014053345,9.13381862640381,1.18738877773285,0.283540487289429,89.2285079956055,16.7896919250488,0.199702873826027,0.569035589694977,0.206968367099762,-1.51,0.555555555555556,9.56876945495605,31.9720706939697,0.236818790435791,263.029907226562,1.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.100000001490116,0.0,0.111398108303547,11.8999996185303,0.459589034318924,0.102062076330185,0.0500000007450581,0.37287575006485,0.0,0.020412415266037,1.57000005245209,1.0,1.0,32.6699981689453,1.19792556762695,6.7030177116394,0.782087981700897,0.443878471851349,81.7573013305664,10.3636560440063,0.207735031843185,0.20412415266037,0.040824830532074,0.7015,0.142857142857143,1.86948192119598,15.9949169158936,0.122495785355568,325.267242431641,1.0
-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%2C1-6H3,2.44982624053955,0.0,0.185439229011536,11.996636390686,3.15405035018921,2.04843640327454,0.41952982544899,0.319468259811401,13.6559495925903,1.01448142528534,3.10999989509583,0.0,0.0,120.889999389648,7.8575611114502,13.7884788513184,6.18275213241577,0.120464108884335,436.156707763672,49.6230392456055,9.03449058532715,3.92104625701904,13.1152296066284,1.6927,0.25,1.68446445465088,16.0033874511719,0.0816337987780571,574.325927734375,3.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.149275839328766,3.0,1.22592347384654e-09,11.9886379241943,6.00235772196811e-09,0.20412415266037,0.0144337564706802,0.402591437101364,1.88988161087036,0.0183653924614191,1.35000002384186,0.0,0.0,66.2399978637695,0.712881088256836,6.42212104797363,0.349135011434555,0.271101921796799,52.9514198303223,7.12262105941772,0.152373015880585,0.760079681873322,0.134948149323463,0.0268999999999999,0.0,8.86333465576172,18.998405456543,0.2115718126297,93.4386215209961,0.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.335410207509995,0.0,0.0557502135634422,11.9986572265625,0.175318822264671,0.0,0.0,0.416454255580902,0.0,0.0,1.46000003814697,0.0,0.0,62.6500015258789,0.0,7.7129545211792,0.0,0.671462893486023,34.9193534851074,7.74603509902954,0.0,0.577350258827209,0.0,0.9134,0.0,23.7907848358154,31.972677230835,0.421717315912247,219.042373657227,0.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.182665541768074,0.0,0.071073979139328,11.9985628128052,0.810240924358368,0.0,0.0,0.418697834014893,0.0,0.0,1.24000000953674,0.0,0.0,54.5699996948242,1.8172310590744,6.59544563293457,1.13718342781067,0.178247466683388,134.415802001953,28.5644836425781,0.3820461332798,0.926776707172394,0.454724550247192,2.8607,0.692307692307692,0.639611959457397,34.9710578918457,0.287396132946014,448.235382080078,1.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.117851130664349,1.0,0.0705824196338654,11.8500003814697,0.4426249563694,0.0721687823534012,0.0320750139653683,0.243644326925278,3.96540641784668,0.0226804614067078,2.33999991416931,,0.0,0.0,1.25107300281525,8.12963104248047,0.713712811470032,0.139904662966728,80.0092620849609,10.9320697784424,0.253933906555176,0.20412415266037,0.169289261102676,2.249,0.125,1.94471740722656,12.1500825881958,0.140554934740067,333.645782470703,
-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%29,0.632979512214661,2.0,0.0544984973967075,11.8500003814697,0.564368724822998,0.667927622795105,0.160207107663155,0.227582350373268,10.8201303482056,0.256880134344101,2.45000004768372,0.0,0.0,,3.4849259853363,10.4352607727051,2.60773539543152,0.252102106809616,135.471725463867,17.7181053161621,1.92890560626984,1.07690334320068,2.49486064910889,2.4371,0.0,8.43482303619385,14.0050926208496,0.161911249160767,387.651123046875,0.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0577350258827209,0.0,0.0577163957059383,11.9964609146118,0.322912067174911,0.0,0.0,0.202133685350418,1.41421353816986,0.0,1.57000005245209,0.0,0.0,52.8199996948242,0.415282636880875,6.71138143539429,0.136997327208519,0.350320219993591,69.379508972168,8.97244930267334,0.0471249334514141,0.288675129413605,0.0129099441692233,0.0787,0.333333333333333,13.0096454620361,15.9982585906982,0.205584391951561,184.384460449219,0.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.35037836432457,4.0,,11.9989995956421,,0.499262422323227,0.111281804740429,,5.69378614425659,0.119003258645535,1.35000002384186,0.0,0.338061690330505,138.139999389648,2.42537569999695,9.82960891723633,1.62788236141205,,,12.0112419128418,0.826438367366791,1.03745746612549,0.70060408115387,2.1201,0.1875,,31.9720726013184,,,2.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.551823198795319,1.0,0.136426642537117,11.8500003814697,1.2079039812088,0.25716707110405,0.0445750132203102,0.260941922664642,7.5181999206543,0.0474097840487957,2.23000001907349,,0.0,82.25,2.96345019340515,11.9949417114258,1.9982715845108,0.204258933663368,98.500015258789,16.7164840698242,2.1247763633728,1.29103946685791,1.86323297023773,1.2522,0.111111111111111,6.2940616607666,15.9969263076782,0.218649342656136,298.967010498047,
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.191899105906487,2.0,1.0317454668396e-09,11.9985370635986,5.37415401069552e-09,0.16666667163372,0.0166666675359011,0.358303397893906,2.14913988113403,0.0298142395913601,1.46000003814697,0.0,0.0,84.8099975585938,0.843632221221924,8.70703887939453,0.508315861225128,0.39274725317955,51.1740798950195,9.29282760620117,0.235394597053528,0.577350258827209,0.176258653402328,0.4709,0.0,14.2384996414185,31.972677230835,0.250124216079712,209.230728149414,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.200000002980232,0.0,0.0883366838097572,11.9989995956421,0.291067391633987,0.0,0.0,0.351250052452087,0.0,0.0,1.35000002384186,1.0,1.0,32.6699981689453,0.163299322128296,5.63900327682495,0.0,0.565301597118378,68.3570709228516,8.17724227905273,0.0,0.40824830532074,0.0,0.2294,0.25,4.77840852737427,16.0168151855469,0.138189539313316,290.749084472656,1.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.325885802507401,4.0,0.0309878531843424,11.8500003814697,0.343273162841797,0.262891709804535,0.0555555559694767,0.159504398703575,14.0599384307861,0.0543142966926098,2.55999994277954,0.0,0.0,26.0200004577637,2.08823871612549,9.5301446914673,1.31790840625763,0.339121103286743,157.140441894531,11.4750699996948,0.630112171173096,0.910683631896973,0.66829913854599,3.0749,0.0666666666666667,7.47097969055176,18.998405456543,0.139150008559227,450.883178710938,0.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.120710678398609,0.0,0.144667595624924,11.9989995956421,0.727065682411194,0.0,0.0,0.243117645382881,0.81649661064148,0.0,1.12999999523163,1.0,1.0,96.9800033569336,0.654852211475372,7.19338083267212,0.280117720365524,0.324373096227646,71.7458801269531,9.27044868469238,0.151606187224388,0.5,0.0591247007250786,-0.5451,0.5,5.46876430511475,16.0169315338135,0.192047834396362,216.383148193359,1.0
-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%2C1H3,1.99965810775757,7.0,0.041100911796093,11.9984951019287,2.00947690010071,1.0843780040741,0.354475796222687,0.26944962143898,50.0928421020508,0.58070033788681,4.98000001907349,2.0,0.0,59.0800018310547,11.5764141082764,11.9044675827026,9.00854682922363,0.0929680615663528,996.580444335938,61.6755218505859,7.32278966903687,3.38625907897949,8.85549831390381,9.41330000000001,0.315789473684211,0.190628990530968,34.9720153808594,0.0808625519275665,1196.47033691406,2.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.416653126478195,3.0,0.0167359672486782,11.9935121536255,0.100733287632465,0.20412415266037,0.0240562614053488,0.412998139858246,5.85380077362061,0.0652223899960518,2.00999999046326,0.0,0.0,26.0200004577637,1.46694386005402,8.65001678466797,0.865769684314728,0.49341893196106,70.5262756347656,8.50565624237061,0.6297926902771,0.760079681873322,0.670455992221832,2.2306,0.0,9.3879222869873,34.9688529968262,0.202622637152672,330.685424804688,0.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.90012776851654,0.0,0.201271250844002,11.998706817627,0.680162310600281,0.0,0.0,0.294703423976898,0.0,0.0,1.12999999523163,0.0,0.0,40.4599990844727,0.878310084342957,10.2115564346313,0.0,0.342811048030853,21.849235534668,4.53962087631226,0.376418590545654,1.65470051765442,0.0,1.5911,0.166666666666667,6.77543163299561,34.9710578918457,0.298995167016983,191.853652954102,0.0
-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%2C1-2H3,0.804750144481659,4.0,0.127633392810822,11.9985313415527,1.58774089813232,0.198741674423218,0.020833333954215,0.221966147422791,8.04132747650146,0.0812850072979927,1.57000005245209,0.0,0.0,54.5699996948242,3.59411907196045,11.0784463882446,2.09565162658691,0.17981643974781,140.391937255859,25.7048625946045,1.88407516479492,1.93663287162781,2.41619873046875,5.6015,0.263157894736842,1.59262108802795,34.9720077514648,0.287738502025604,509.893676757812,1.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.471288859844208,2.0,0.0962553918361664,11.8500003814697,1.1134375333786,0.359116762876511,0.172115340828896,0.166545927524567,9.28654956817627,0.193159401416779,1.89999997615814,0.0,0.0,105.199996948242,3.40361046791077,10.5310735702515,2.51868653297424,0.209673345088959,146.739517211914,16.2648983001709,1.34551644325256,0.826132595539093,1.3109050989151,1.6779,0.133333333333333,11.4800491333008,31.9720726013184,0.0993306338787079,390.255981445312,0.0
-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%2C1-6H3,1.58789002895355,7.0,0.201659843325615,11.8999996185303,4.40578079223633,1.11555051803589,0.277948379516602,0.319563120603561,35.1200637817383,0.577194035053253,3.88000011444092,1.0,0.333333343267441,0.0,10.2356986999512,11.7665977478027,8.27141380310059,0.099928416311741,574.139465332031,63.8826942443848,6.64595460891724,2.90588569641113,9.32569599151611,4.3232,0.204081632653061,0.119525603950024,16.0029983520508,0.0778286159038544,725.051940917969,2.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.079056940972805,0.0,0.098692074418068,11.9963550567627,0.711886465549469,0.0,0.0,0.174801290035248,1.80720400810242,0.0,1.89999997615814,0.0,0.0,44.0800018310547,1.01713347434998,7.10289907455444,0.542445302009583,0.409587323665619,92.2151489257812,14.21169090271,0.0395284704864025,0.40824830532074,0.0279508493840694,2.102,0.571428571428571,10.2531681060791,15.9979429244995,0.257579475641251,259.009826660156,0.0
-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%29,0.508303105831146,2.0,0.00378842791542411,11.9962921142578,0.0655053779482841,0.464041620492935,0.0902296081185341,0.121399000287056,3.71151256561279,0.106034249067307,1.35000002384186,0.0,0.504717230796814,145.570007324219,2.48601484298706,10.5850076675415,1.76368987560272,0.233011990785599,112.269256591797,15.0844488143921,1.01033639907837,1.44570577144623,0.884591519832611,2.8374,0.166666666666667,7.53840160369873,31.9720726013184,0.157428368926048,405.787475585938,2.0
-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%29,3.14041566848755,0.0,0.16434046626091,11.8900003433228,2.2357234954834,0.976046919822693,0.349779695272446,0.39982533454895,18.9452610015869,0.762946903705597,3.54999995231628,0.0,0.0,,8.36875534057617,12.4836111068726,7.11162328720093,0.182485312223434,320.655517578125,41.9954528808594,9.32795143127441,4.10454368591309,12.5017881393433,4.9307,0.0666666666666667,2.54651761054993,15.9959278106689,0.11506749689579,522.339965820312,0.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.150000005960464,0.0,0.0712287575006485,11.9966869354248,0.295992583036423,0.0,0.0,0.331128090620041,0.0,0.0,1.12999999523163,1.0,1.0,76.75,0.428999245166779,6.44700574874878,0.0386698320508003,0.404590845108032,41.0715370178223,7.08403491973877,0.0477985441684723,0.569035589694977,0.00912870932370424,0.0924,0.333333333333333,12.3979816436768,15.9982595443726,0.281978189945221,173.23876953125,1.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.117851130664349,1.0,0.056286659091711,11.8500003814697,0.41929018497467,0.0721687823534012,0.0320750139653683,0.189303994178772,3.96540641784668,0.0226804614067078,2.00999999046326,0.0,0.0,38.0499992370605,1.14901089668274,8.31838130950928,0.713712811470032,0.315056979656219,88.9859390258789,9.61207008361816,0.219913199543953,0.20412415266037,0.169289261102676,0.6499,0.222222222222222,6.55111074447632,14.0040807723999,0.164114952087402,330.370269775391,0.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.219913199543953,2.0,0.0332355499267578,11.9967565536499,0.225004643201828,0.282117545604706,0.0532932952046394,0.296808570623398,8.44211196899414,0.0708615332841873,2.23000001907349,0.0,0.0,44.4799995422363,1.79486393928528,8.57438373565674,1.22033607959747,0.354353904724121,90.3958358764648,11.6196556091309,0.569400668144226,0.622008442878723,0.627074122428894,1.793,0.0,7.12466716766357,15.9977855682373,0.340491086244583,277.593078613281,1.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.128883898258209,11.997163772583,0.23952342569828,0.0,0.0,0.253047406673431,0.0,0.0,1.57000005245209,0.0,0.0,12.5299997329712,0.0,3.97737240791321,0.0,1.0,57.5000038146973,6.28882789611816,0.0,0.0,0.0,0.0166,0.0,52.2871971130371,15.9974164962769,0.187773495912552,215.068954467773,0.0
-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%29,0.753454327583313,2.0,0.117091961205006,11.8999996185303,1.12879943847656,0.722711324691772,0.151780605316162,0.297511577606201,8.77423095703125,0.310428500175476,2.55999994277954,0.0,0.0,,3.9448356628418,11.0772953033447,3.04431939125061,0.244077041745186,182.94807434082,19.9045181274414,2.75430274009705,1.21379792690277,3.79187703132629,2.7455,0.0,8.34603691101074,14.0050935745239,0.156769096851349,450.542449951172,0.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.240902841091156,3.0,0.0154485842213035,11.8500003814697,0.116517409682274,0.301472395658493,0.0573895946145058,0.259203791618347,6.89817905426025,0.0598532035946846,1.67999994754791,0.0,0.447213590145111,71.5999984741211,1.56345641613007,8.202392578125,0.991229474544525,0.310149908065796,100.615249633789,10.2284488677979,0.51336658000946,0.833333313465118,0.456104904413223,1.9943,0.0769230769230769,3.93704223632812,15.9959211349487,0.146474212408066,380.728973388672,2.0
-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%29,0.340259999036789,2.0,0.013655330054462,11.8999996185303,0.195879831910133,0.523541152477264,0.0809129029512405,0.11198528110981,5.89347696304321,0.0591005310416222,1.35000002384186,1.0,1.33748066425323,124.220001220703,1.85359787940979,8.25598335266113,1.13159239292145,0.211434304714203,112.427024841309,13.9892416000366,0.549318671226501,1.39516818523407,0.385653704404831,0.8105,0.166666666666667,8.32158756256104,15.9989347457886,0.209901332855225,343.139587402344,3.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.16666667163372,2.0,0.00697226822376251,11.9935512542725,0.0388473011553288,0.16666667163372,0.0277777779847383,0.443094223737717,4.29827976226807,0.0320750139653683,1.89999997615814,0.0,0.0,52.0400009155273,0.996011316776276,7.88406467437744,0.51089733839035,0.372716456651688,66.892707824707,7.42565584182739,0.222222223877907,0.471404522657394,0.19245009124279,0.851,0.0,6.77305936813354,14.0092792510986,0.153498813509941,275.081848144531,0.0
-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,2.70293641090393,0.0,0.18585179746151,11.9985313415527,1.24235165119171,2.36799788475037,0.685173511505127,0.297850668430328,4.47979211807251,2.18948459625244,1.78999996185303,0.0,0.0,0.0,8.60579872131348,15.644510269165,6.59653854370117,0.143333062529564,37.3306007385254,8.40603542327881,16.0753898620605,2.61046195030212,26.106128692627,5.2415,0.0,9.13556671142578,34.9749450683594,0.199757322669029,441.403076171875,0.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.136082768440247,0.0,9.95178339735503e-09,11.8000001907349,4.32432045727182e-08,0.16666667163372,0.0277777779847383,0.4955894947052,5.65685415267944,0.0226804614067078,1.89999997615814,0.0,0.0,34.1399993896484,0.823732376098633,7.11116981506348,0.439643979072571,0.465003460645676,48.1937942504883,6.28882789611816,0.123928338289261,0.577350258827209,0.122796855866909,0.2506,0.0,22.5789241790771,15.9959173202515,0.286902904510498,222.033111572266,2.0
-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%29,0.345009863376617,3.0,,11.9937677383423,,0.339345902204514,0.0544982254505157,,10.751633644104,0.0521887913346291,1.89999997615814,0.0,0.0,116.180000305176,2.12089276313782,9.94519424438477,1.34816884994507,,,13.8336563110352,0.706646740436554,1.34020686149597,0.619822919368744,3.3799,0.210526315789474,,16.0016937255859,,,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%2C1-4H3,0.813982486724854,4.0,0.0459876954555511,11.9933195114136,0.964483261108398,0.19245009124279,0.0555555559694767,0.123962968587875,15.6241292953491,0.0526229776442051,3.0,2.0,0.0,23.5499992370605,3.29178237915039,9.6077947616577,1.98856115341187,0.229445099830627,261.707946777344,26.7821407318115,1.33704519271851,1.52578341960907,1.24900186061859,3.0496,0.19047619047619,8.7494764328003,15.9949197769165,0.153807818889618,562.993408203125,1.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.159026205539703,11.998706817627,0.395290672779083,0.0,0.0,0.287999719381332,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.642857134342194,6.81075191497803,0.0,0.5,46.7241859436035,5.21282815933228,0.0,0.0,0.0,1.464,0.333333333333333,36.4759864807129,34.9701538085938,0.198054999113083,301.220977783203,0.0
-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%29,0.351763039827347,0.0,0.139547243714333,11.9963550567627,1.02085626125336,0.0,0.0,0.397565692663193,4.32674884796143,0.0,1.35000002384186,1.0,0.0,115.139999389648,1.07660162448883,8.50413036346436,0.741566359996796,0.160442620515823,79.5240936279297,14.6928634643555,0.44395050406456,1.42886900901794,0.307429105043411,-6.879,0.5,4.37274694442749,16.0007858276367,0.132578030228615,90.5170059204102,3.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.133956387639046,0.0,0.162807807326317,,1.00264084339142,0.0,0.0,0.228412687778473,0.5,0.0,0.910000026226044,1.0,2.14913988113403,102.690002441406,0.77624100446701,,0.390444695949554,0.293685853481293,60.4886779785156,9.8664493560791,0.213745668530464,0.705118358135223,0.134336724877357,0.229,0.5,7.81073522567749,,0.211747899651527,313.160217285156,3.0
-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%2C1-2H3,0.684508442878723,2.0,0.0164131559431553,11.8500003814697,0.226673692464828,0.520005404949188,0.0920138880610466,0.312506079673767,25.0513782501221,0.168719559907913,3.66000008583069,0.0,0.0,0.0,4.44310855865479,11.7756671905518,3.40493202209473,0.0776126235723495,145.798431396484,17.4913120269775,2.85303997993469,1.20700895786285,4.01821756362915,5.763,0.0,1.12277364730835,12.1502704620361,0.0791637524962425,478.970855712891,0.0
-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%29,0.463183611631393,2.0,0.0942945554852486,11.9989995956421,0.954017579555511,0.260491460561752,0.152777776122093,0.147857010364532,9.28654956817627,0.131878897547722,1.78999996185303,0.0,0.16666667163372,,3.11246466636658,10.4095087051392,2.25085806846619,0.259665191173553,99.2971420288086,14.0348634719849,1.20815372467041,1.12200844287872,1.13007295131683,2.6541,0.125,9.83503341674805,31.9720726013184,0.173182725906372,410.157135009766,2.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.33947429060936,3.0,0.0127052590250969,11.8500003814697,0.0910610258579254,0.175366476178169,0.0240562614053488,0.319422960281372,5.85380077362061,0.0487034358084202,1.78999996185303,0.0,0.0,60.1599998474121,1.47363948822021,8.2379035949707,0.74143785238266,0.415920585393906,78.5077590942383,9.34165573120117,0.487679213285446,0.971404492855072,0.521502315998077,2.0086,0.0909090909090909,7.6316704750061,15.9959201812744,0.176108047366142,356.043670654297,2.0
-InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,1.08959853649139,1.0,0.0997967422008514,11.9989995956421,1.4371794462204,0.610585689544678,0.143923744559288,0.165270552039146,7.12982368469238,0.203078404068947,2.00999999046326,3.0,0.0,,4.07824754714966,11.2671213150024,3.02610349655151,0.147143453359604,213.677307128906,32.8249320983887,2.96248936653137,2.76260161399841,3.5044686794281,1.5041,0.181818181818182,3.46133518218994,31.9728298187256,0.144197314977646,481.4091796875,3.0
-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%2C1-6H2,1.88350570201874,0.0,0.0896399542689323,11.9988422393799,1.33085215091705,0.0,0.0,0.347610801458359,5.5027928352356,0.0,1.24000000953674,0.0,0.0,54.5699996948242,8.80783653259277,10.6298980712891,2.1695032119751,0.148298472166061,265.051422119141,38.324104309082,2.17406964302063,1.79280209541321,2.11522603034973,5.6195,0.631578947368421,0.684186279773712,78.9233703613281,0.239105775952339,701.250549316406,1.0
-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%29,0.331849694252014,1.0,0.144254609942436,11.8500003814697,1.47418940067291,0.0589255653321743,0.0320750139653683,0.290617078542709,9.42196369171143,0.0185185186564922,2.00999999046326,0.0,0.0,106.620002746582,2.11344957351685,9.7864465713501,1.32482039928436,0.153296291828156,137.242950439453,19.1368980407715,0.661472856998444,1.14982986450195,0.678584933280945,1.789,0.411764705882353,6.32153940200806,15.9979295730591,0.129555895924568,283.159606933594,0.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,0.14215911924839,11.9989995956421,0.612934350967407,0.0,0.0,0.176009446382523,0.0,0.0,1.57000005245209,0.0,0.0,38.0499992370605,0.262188702821732,6.30200624465942,0.0833333358168602,0.384097784757614,85.7626495361328,7.42565584182739,0.0,0.0,0.0,-0.3643,0.5,15.2946529388428,14.1130771636963,0.20003280043602,300.838745117188,0.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.421290040016174,4.0,0.0851042419672012,11.8500003814697,1.03748369216919,0.284517794847488,0.0555555559694767,0.099419429898262,12.3619976043701,0.0702150091528893,2.45000004768372,0.0,0.0,35.25,2.18141603469849,8.57056617736816,1.30057799816132,0.305756390094757,134.477096557617,12.6080703735352,0.540796756744385,0.98559856414795,0.602014720439911,3.7145,0.125,4.32767486572266,34.9688529968262,0.122446238994598,446.854278564453,0.0
-InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.727733850479126,6.0,0.06650710105896,11.9974088668823,1.03255879878998,0.276854544878006,0.0481125228106976,0.148383602499962,14.4383792877197,0.0817336365580559,1.89999997615814,0.0,0.0,80.6699981689453,3.17750811576843,9.57289028167725,2.01516962051392,0.168365985155106,98.721694946289,15.8114490509033,1.37565720081329,3.05568814277649,1.51420867443085,3.946,0.2,5.87851285934448,34.9688529968262,0.214147239923477,445.881042480469,3.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,3.90691167594188e-17,11.998706817627,9.86016296996603e-17,0.0,0.0,3.7904953481549e-11,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.321428567171097,6.08241701126099,0.0,0.5,46.7898902893066,0.839999973773956,0.0,0.0,0.0,1.3824,0.0,42.0889625549316,34.9701538085938,0.5,323.579528808594,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.70710676908493,0.0,0.260021984577179,11.9988565444946,1.22022688388824,0.0,0.0,0.351900100708008,0.0,0.0,1.57000005245209,0.0,0.0,40.4599990844727,3.6167619228363,11.2255029678345,1.89259576797485,0.367468804121017,59.8591041564941,13.5120697021484,3.27932834625244,0.70710676908493,0.0,0.7472,0.5,10.0883502960205,78.91943359375,0.195151627063751,254.347076416016,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.40824830532074,0.0,0.108486473560333,11.9989995956421,0.510519742965698,0.0,0.0,0.281729429960251,1.0,0.0,1.57000005245209,0.0,0.0,38.6599998474121,0.460573554039001,6.83800363540649,0.179500222206116,0.455862015485764,78.551155090332,11.3928632736206,0.0745356008410454,0.40824830532074,0.0304290316998959,1.3404,0.5,10.8792791366577,16.0168704986572,0.215010657906532,305.902008056641,1.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.25,0.0,0.101047746837139,11.9985990524292,0.377020210027695,0.0,0.0,0.423869282007217,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.684365212917328,7.40600967407227,0.0,0.456997215747833,64.131103515625,8.07244873046875,0.0,0.40824830532074,0.0,1.8013,0.25,30.7813892364502,34.9693794250488,0.188508883118629,323.398895263672,0.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.180222287774086,11.9989070892334,0.459471136331558,0.0,0.0,0.325477868318558,0.0,0.0,1.46000003814697,0.0,0.0,20.2299995422363,0.439155042171478,7.22680854797363,0.0,0.736854016780853,37.7021713256836,6.75603485107422,0.0,0.0,0.0,0.3736,0.333333333333333,26.1050491333008,78.9185180664062,0.392007440328598,189.486236572266,0.0
-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%29,2.56434440612793,0.0,0.180723607540131,11.9985370635986,1.3337299823761,2.0444324016571,0.54183828830719,0.397490233182907,0.0,1.89923989772797,1.35000002384186,0.0,0.0,74.5999984741211,7.72673320770264,15.1798362731934,5.53736019134521,0.162827834486961,64.2089233398438,8.80882835388184,14.6585521697998,3.01980042457581,22.8885707855225,0.5641,0.1,3.46395230293274,34.9739608764648,0.13060587644577,329.476196289062,2.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.16666667163372,2.0,0.145373433828354,11.8500003814697,1.45731902122498,0.144337564706802,0.0641500279307365,0.200304672122002,7.16293048858643,0.0320750139653683,2.55999994277954,0.0,0.0,24.0599994659424,1.89875328540802,8.66844177246094,1.18730998039246,0.226301282644272,116.627799987793,13.118483543396,0.304558366537094,0.40824830532074,0.280080646276474,3.1256,0.2,2.87266802787781,14.0040864944458,0.15037402510643,412.543731689453,0.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.358413755893707,1.0,0.000581387081183493,11.8500003814697,0.00616736011579633,0.648104131221771,0.110759600996971,0.222288623452187,14.3335838317871,0.144879311323166,2.55999994277954,0.0,0.0,39.1599998474121,2.40076661109924,9.73057842254639,1.74369370937347,0.336024343967438,122.409950256348,11.0948629379272,1.04772436618805,0.894173979759216,1.22619199752808,3.1682,0.0,7.49299049377441,15.9949178695679,0.135117962956429,393.751617431641,0.0
-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%29,0.508329510688782,0.0,0.135466650128365,11.9962921142578,1.51257157325745,0.0,0.0,0.157713606953621,3.96671056747437,0.0,1.24000000953674,1.0,1.41421353816986,163.25,2.09698867797852,9.061354637146,0.978321194648743,0.148254826664925,143.527969360352,20.2941055297852,0.80254328250885,1.25867366790771,0.765779078006744,-2.8439,0.470588235294118,5.02855587005615,16.0016536712646,0.0891048386693001,250.015655517578,2.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.759714424610138,6.0,0.02887973934412,11.9985513687134,0.207845598459244,0.211374327540398,0.015625,0.312017560005188,0.0,0.0949643030762672,1.57000005245209,0.0,0.0,9.22999954223633,3.61572241783142,11.2708101272583,2.03931617736816,0.354042232036591,51.3549766540527,7.29562091827393,3.11297369003296,1.09833323955536,3.9619312286377,4.9622,0.0769230769230769,4.81954050064087,34.9729766845703,0.135009005665779,403.966552734375,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.85042005777359,6.0,4.21100443404043e-09,11.9985628128052,2.39395490098104e-08,0.222222223877907,0.015625,0.499997615814209,0.0,0.106302507221699,1.46000003814697,0.0,0.0,0.0,4.0044116973877,11.3837738037109,2.00220584869385,0.16666667163372,16.0233001708984,2.51999998092651,3.65978360176086,1.15470051765442,4.78164720535278,5.607,0.0,9.4163999557495,34.9739570617676,0.16666667163372,384.243408203125,0.0
-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%29,0.479508548974991,4.0,0.105920746922493,11.9884653091431,1.71554851531982,0.238366767764091,0.0463488511741161,0.335039108991623,13.511736869812,0.0610123760998249,2.45000004768372,0.0,0.0,98.0899963378906,3.81906700134277,10.0594606399536,2.58819675445557,0.169479683041573,278.046417236328,29.9773826599121,1.31477117538452,1.16873979568481,1.40191173553467,2.4621,0.375,3.36895895004272,16.0061473846436,0.102789171040058,512.296508789062,1.0
-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%29,0.213915511965752,2.0,,11.9989995956421,,0.243120849132538,0.0348563715815544,,4.14186000823975,0.0299908090382814,1.24000000953674,0.0,0.365148365497589,127.430000305176,1.15478324890137,7.75269746780396,0.666757762432098,0.223942279815674,173.77604675293,10.3912420272827,0.263820767402649,1.11237239837646,0.180461868643761,1.1273,0.285714285714286,4.73219537734985,16.0169982910156,0.168795615434647,411.273712158203,2.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.454823195934296,4.0,0.0252500735223293,11.8500003814697,0.347699671983719,0.597037613391876,0.121272623538971,0.173099145293236,11.1945810317993,0.122438780963421,2.45000004768372,1.0,0.81649661064148,,2.90826559066772,9.97917556762695,1.91006326675415,0.214430093765259,134.007781982422,17.078483581543,1.24023616313934,1.06423509120941,1.33216655254364,2.0479,0.0526315789473684,7.82488918304443,14.0061006546021,0.146045953035355,371.238647460938,0.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.129099443554878,0.0,0.0972621068358421,11.789999961853,0.699419796466827,0.0,0.0,0.190454319119453,0.0,0.0,1.89999997615814,1.0,0.0,29.2600002288818,0.727216303348541,7.91100692749023,0.40618097782135,0.310662299394608,106.845222473145,13.118483543396,0.148442402482033,0.288675129413605,0.0608580633997917,0.5341,0.571428571428571,4.98661947250366,14.0040798187256,0.159336507320404,368.480499267578,0.0
-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%2C15H2,0.486962258815765,5.0,0.0124397194013,11.8500003814697,0.149883106350899,0.421664476394653,0.0674590393900871,0.208203718066216,17.832727432251,0.114565081894398,2.67000007629395,0.0,0.0,60.1599998474121,2.94919228553772,10.0913963317871,2.11701822280884,0.246772617101669,119.533134460449,11.0948629379272,1.49037802219391,1.21790635585785,1.90745329856873,2.0442,0.0,5.56006097793579,15.9959230422974,0.158551320433617,376.082946777344,2.0
-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%29,0.870458662509918,5.0,0.0879379585385323,11.8500003814697,1.32010686397552,0.309195280075073,0.0422115363180637,0.215290814638138,7.8993673324585,0.0762082859873772,2.00999999046326,0.0,0.0,106.349998474121,3.15368890762329,11.4853992462158,2.12812280654907,0.196721315383911,169.539505004883,24.4208984375,1.48014712333679,2.26496386528015,1.45091581344604,2.5572,0.15,4.40337991714478,31.9720726013184,0.160878926515579,391.907287597656,2.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0833333358168602,0.0,0.0236751046031713,11.988787651062,0.131056487560272,0.0,0.0,0.15381084382534,0.5,0.0,1.67999994754791,0.0,0.0,26.2999992370605,0.249296993017197,5.5402684211731,0.117354027926922,0.456663727760315,76.3919906616211,9.43324184417725,0.0340206921100616,0.40824830532074,0.0,0.693,0.4,5.3581690788269,16.0060234069824,0.418607264757156,271.535034179688,1.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.359116762876511,4.0,0.0256206505000591,11.8500003814697,0.32577183842659,0.262891709804535,0.0555555559694767,0.132006213068962,14.0599384307861,0.0598527938127518,2.55999994277954,0.0,0.0,52.0400009155273,2.15470051765442,9.60494995117188,1.35113930702209,0.294637829065323,168.790954589844,11.7984838485718,0.66037505865097,0.910683631896973,0.709639012813568,2.518,0.0666666666666667,6.22198247909546,14.0040864944458,0.120897382497787,462.454681396484,0.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.160987630486488,2.0,0.0307674221694469,11.8500003814697,0.186137229204178,0.294627815485001,0.0867033451795578,0.294992685317993,6.6689920425415,0.0820131227374077,2.23000001907349,,0.0,13.1400003433228,1.6015739440918,8.19418430328369,1.12212014198303,0.604933142662048,101.371284484863,10.6616563796997,0.517322719097137,0.333333343267441,0.391456961631775,2.4328,0.0,19.3985137939453,15.9949169158936,0.138233885169029,366.625335693359,
-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%29,0.445074915885925,2.0,0.052114125341177,11.994402885437,0.487504154443741,0.648104131221771,0.167853087186813,0.219086036086082,11.6125192642212,0.238151401281357,2.33999991416931,0.0,0.0,48.7700004577637,3.10871005058289,10.1208868026733,2.41802954673767,0.264376759529114,136.342269897461,15.5316905975342,1.59889698028564,0.894173979759216,1.89863610267639,2.1287,0.0,9.31269931793213,14.0085563659668,0.169619515538216,384.357757568359,0.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.49255433678627,0.0,0.109117977321148,11.9989995956421,0.520365417003632,0.0,0.0,0.153608977794647,0.0,0.0,1.24000000953674,0.0,0.0,51.75,0.643032848834991,7.58499145507812,0.0,0.406947672367096,75.440803527832,14.9512424468994,0.0589993596076965,1.56066012382507,0.0,0.6732,0.2,6.88410806655884,31.9748306274414,0.393882721662521,316.067047119141,2.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.117851130664349,0.0,0.0560217350721359,11.9968357086182,0.46348112821579,0.0721687823534012,0.0340206921100616,0.0983234643936157,2.14913988113403,0.0196418557316065,1.89999997615814,0.0,0.0,21.7600002288818,0.775148153305054,6.24827432632446,0.379045605659485,0.410623252391815,102.785423278809,14.7640695571899,0.0340206921100616,0.20412415266037,0.0196418557316065,0.5878,0.5,4.68932771682739,15.997784614563,0.115014210343361,322.433013916016,0.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.105409257113934,0.0,0.115856111049652,11.9887399673462,0.790995061397552,0.0,0.0,0.139499962329865,0.0,0.0,1.67999994754791,1.0,0.0,46.3300018310547,0.905259847640991,7.1509051322937,0.3933926820755,0.317749559879303,85.8310470581055,14.0764837265015,0.0831336602568626,0.288675129413605,0.0742212012410164,0.1186,0.571428571428571,14.6505680084229,16.0059261322021,0.227410063147545,259.921722412109,1.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.22266361117363,0.0,0.0842744931578636,11.9887399673462,0.396965622901917,0.117851130664349,0.111331805586815,0.30427286028862,1.88988161087036,0.0322748608887196,1.78999996185303,1.0,0.0,20.3099994659424,1.30992031097412,7.24850797653198,0.783014297485352,0.495842397212982,63.2927017211914,12.7768630981445,0.425282508134842,0.471404522657394,0.129099443554878,0.1765,0.0,21.8734741210938,16.0059242248535,0.358125895261765,227.83268737793,1.0
\ No newline at end of file
+SMILES,ATSc2,TopoPSA,Wnu2.unity,VPC-4,BCUTw-1l,Wnu1.unity,Wlambda1.unity,FractionRotatableBonds,VPC-5,VPC-6,khs.sssN,WPSA-1,RNCG,THSA,bpol,LogP,RNCS,RPCG,SC-3,BCUTp-1h,VP-3,VCH-6,SCH-7,ATSc1,VP-4,khs.dO,MDEC-23,VCH-7,MLogP,MDEN-23
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,-0.0081307040527463,0.0,0.345880210399628,0.163663417100906,11.9985990524292,2.37700032812427e-06,9.00624763744418e-06,0.25,0.0,0.0,0.0,64.5807723999023,0.377663969993591,356.175018310547,5.88603496551514,1.9249,26.2731113433838,0.187073335051537,0.40824830532074,7.92974948883057,0.375792592763901,0.0,0.0,0.025400809943676,0.0,0.0,1.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,-0.0204532295465469,0.0,0.287285625934601,1.75631833076477,11.9988794326782,0.199634626507759,0.703355729579926,0.4,1.26254642009735,0.0,0.0,34.1016807556152,0.3819200694561,312.607696533203,8.46603488922119,2.3836,23.1904544830322,0.173232227563858,0.288675129413605,10.7745018005371,3.37808275222778,0.0,0.0,0.116667233407497,0.642857134342194,0.0,2.0,0.0,1.46000003814697,0.0
+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,-0.193178653717041,64.9000015258789,0.23744210600853,1.09627652168274,11.9884147644043,0.0121193956583738,0.151375785470009,0.0,1.42181015014648,1.67777323722839,1.0,147.160202026367,0.210286468267441,372.134857177734,17.3052768707275,1.2375,7.07911062240601,0.143205851316452,1.29174244403839,10.1326465606689,2.75342798233032,0.107306219637394,0.715386986732483,0.300049245357513,1.88050019741058,0.0,6.98857831954956,0.158119574189186,2.11999988555908,0.877205312252045
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,-0.176810875535011,18.4599990844727,0.30378982424736,0.492496848106384,11.9962329864502,0.0471207723021507,0.535804748535156,0.307692307692308,0.624802708625793,0.60365754365921,0.0,155.853469848633,0.331758260726929,423.417907714844,19.1368980407715,2.4323,4.47839879989624,0.101118057966232,0.537457466125488,8.94060325622559,1.82799136638641,0.0240562614053488,0.144337564706802,0.309429407119751,1.1742707490921,0.0,7.67819404602051,0.0366521999239922,2.45000004768372,0.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,-0.213312432169914,20.3099994659424,0.422153502702713,0.551853060722351,11.9986352920532,0.0720343962311745,0.270793050527573,0.2,0.0,0.0,1.0,40.9748916625977,0.448252946138382,233.045532226562,9.9172420501709,0.9068,18.8422241210938,0.578370928764343,0.666666686534882,7.16250705718994,0.689666748046875,0.0,0.0,0.237975254654884,0.0,1.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.0962546169757843,71.5,0.227078020572662,0.246518462896347,11.9885530471802,0.0987379997968674,0.67162162065506,0.1,0.231603920459747,0.176676407456398,0.0,78.0346832275391,0.312163054943085,249.530715942383,8.31244945526123,0.2599,9.29899215698242,0.199549213051796,0.402368932962418,8.41463088989258,1.04202055931091,0.0248451996594667,0.0589255653321743,0.18249736726284,0.569565117359161,0.0,3.94154000282288,0.0124225998297334,1.67999994754791,0.0
+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,-0.0120241148397326,52.0400009155273,0.143214747309685,0.612238883972168,11.8500003814697,0.0958389565348625,1.23016929626465,0.125,0.662076830863953,0.765955209732056,0.0,171.515319824219,0.275504916906357,455.231872558594,13.9848976135254,2.4418,5.97211694717407,0.113046564161777,0.98559856414795,9.25030708312988,2.36768674850464,0.0555555559694767,0.284517794847488,0.0341497547924519,1.50667929649353,0.0,14.3116302490234,0.0713587254285812,2.67000007629395,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.123790875077248,30.2099990844727,,0.106345199048519,11.9939661026001,,,0.142857142857143,0.100116394460201,0.0185185186564922,0.0,,,,7.24682807922363,1.0921,,,0.20412415266037,6.5589337348938,0.659336924552917,0.0226804614067078,0.102062076330185,0.315179973840714,0.358319312334061,1.0,2.82842707633972,0.00925925932824612,1.78999996185303,0.0
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,-0.235154151916504,,0.228486523032188,0.646697044372559,11.8500003814697,0.0753474161028862,1.12804484367371,0.238095238095238,0.694247782230377,0.634582579135895,0.0,208.191741943359,0.198499113321304,397.208740234375,19.3636913299561,0.869100000000001,3.04132986068726,0.140928372740746,1.00886201858521,9.70279121398926,2.55472803115845,0.0489014610648155,0.223191991448402,0.535376489162445,1.53438186645508,2.0,11.6394462585449,0.045953344553709,2.33999991416931,0.0
+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,-0.160487040877342,66.5599975585938,0.17606845498085,0.910252571105957,11.9962062835693,0.085552304983139,1.2157154083252,0.421052631578947,1.15270662307739,1.29520225524902,1.0,172.564437866211,0.185648679733276,442.120269775391,22.795726776123,-0.1265,7.23798990249634,0.155233219265938,1.10649311542511,10.3184604644775,3.12122869491577,0.0277777779847383,0.107038088142872,0.423909604549408,2.16621041297913,1.0,10.9631490707397,0.0320644564926624,2.23000001907349,0.0
+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,-0.3643958568573,52.5999984741211,0.32638019323349,1.36898148059845,11.8900003433228,0.100739665329456,2.26260137557983,0.571428571428571,1.51242673397064,1.42923772335052,0.0,491.456787109375,0.150228843092918,729.208435058594,47.289867401123,6.43300000000001,0.556185126304626,0.141805157065392,1.15181839466095,9.83025169372559,5.35370397567749,0.0277777779847383,0.096225045621395,0.544975399971008,3.17791032791138,2.0,19.6782150268555,0.0277777779847383,3.66000008583069,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-0.0772636160254478,13.1400003433228,0.384768813848495,0.0,11.9969358444214,0.0915016606450081,0.28740856051445,0.0,0.0,0.0,0.0,62.6083641052246,0.838823616504669,245.597381591797,8.47524166107178,1.2796,23.8648548126221,0.210752800107002,0.0,5.96626329421997,0.594819009304047,0.0,0.0,0.147537589073181,0.340206921100616,0.0,0.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,0.0,0.278655499219894,1.51496601104736,11.8500003814697,1.43581369016488e-08,1.96103982830209e-07,0.0,2.47072172164917,3.4527952671051,0.0,124.595184326172,0.0818469971418381,473.053253173828,13.118483543396,5.7372,1.07592272758484,0.0842571407556534,1.16105437278748,11.6682014465332,4.37090396881104,0.111542902886868,0.675262272357941,0.0,3.48949384689331,0.0,31.8787746429443,0.208587795495987,3.66000008583069,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.0437007546424866,12.8900003433228,0.432760506868362,0.0,11.8500003814697,3.66515734429029e-10,1.38433886576195e-09,0.0,0.0,0.0,0.0,68.0833587646484,0.643164932727814,291.095306396484,6.78603506088257,1.0816,17.8062038421631,0.203332528471947,0.0,6.16526651382446,0.566487431526184,0.0286887660622597,0.0,0.0791397169232368,0.312602013349533,0.0,0.0,0.0,1.89999997615814,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.00756432581692934,26.0200004577637,0.291238456964493,0.602670907974243,11.8500003814697,0.022428972646594,0.164218932390213,0.0,0.524786233901978,0.638621687889099,0.0,81.2040176391602,0.487739443778992,308.165588378906,11.3652772903442,1.8856,9.19367218017578,0.200294524431229,0.760079681873322,8.31507873535156,1.43473982810974,0.0240562614053488,0.20412415266037,0.0171017944812775,0.759900152683258,0.0,5.85380077362061,0.0620014108717442,2.23000001907349,0.0
+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,-0.149667173624039,12.4700002670288,0.402083814144135,1.02442514896393,11.8500003814697,0.161098048090935,1.97889578342438,0.363636363636364,1.22328150272369,1.46049082279205,1.0,212.100326538086,0.239826425909996,546.049499511719,28.3665542602539,2.7778,3.27156257629395,0.0527256280183792,0.810617208480835,10.4890012741089,3.62700366973877,0.0641500279307365,0.144337564706802,0.291793048381805,2.43783378601074,0.0,11.8647785186768,0.0357750318944454,3.10999989509583,0.0
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,-0.214192807674408,60.439998626709,0.193123027682304,6.72138071060181,11.9883785247803,0.0986660346388817,1.61359333992004,0.0909090909090909,11.7351980209351,16.5510921478271,0.0,275.001068115234,0.170813784003258,535.339294433594,36.9130020141602,4.6076,0.466999918222427,0.147010937333107,3.60888528823853,13.5527124404907,9.59222602844238,0.692025065422058,2.28262734413147,0.539937973022461,8.29401969909668,3.0,21.3274383544922,1.61046206951141,3.54999995231628,0.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,-0.0883537828922272,29.4599990844727,0.208926379680634,0.507548272609711,11.8900003433228,0.174511134624481,1.16628074645996,0.375,0.431605368852615,0.556940138339996,0.0,104.66349029541,0.429684996604919,309.319915771484,19.4073123931885,1.1823,13.6197156906128,0.23135744035244,1.96890842914581,8.01995182037354,0.757548272609711,0.0,0.0,0.252092689275742,0.370601147413254,0.0,1.0,0.0,2.00999999046326,0.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,-0.0500885471701622,17.0699996948242,0.313820123672485,0.0,11.998706817627,0.0994905307888985,0.225315093994141,0.333333333333333,0.0,0.0,0.0,31.8198833465576,0.644758880138397,198.995910644531,4.65762090682983,0.4241,34.9428901672363,0.300661385059357,0.0,5.98385858535767,0.188982233405113,0.0,0.0,0.201686650514603,0.0,1.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-0.0902454033493996,0.0,0.308028608560562,3.78763914108276,11.998706817627,0.240013405680656,0.789697706699371,0.166666666666667,0.954395353794098,0.0,0.0,5.07476329803467,0.225695297122002,288.551483154297,3.19320702552795,3.1603,12.4867143630981,0.500237584114075,1.65470051765442,11.6964206695557,2.22692251205444,0.0,0.0,0.249357908964157,0.0,0.0,0.0,0.0,1.12999999523163,0.0
+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,-0.298069924116135,114.540000915527,0.168646797537804,1.62367284297943,11.8900003433228,0.134882971644402,2.40550589561462,0.24,2.15419459342957,2.43075942993164,0.0,278.706451416016,0.168481737375259,524.569091796875,31.8037605285645,2.9532,8.60791492462158,0.0937473028898239,1.58041763305664,11.7244691848755,4.89977693557739,0.0535190440714359,0.348461717367172,0.514551281929016,3.43097805976868,0.0,11.4985065460205,0.141539007425308,2.33999991416931,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,-0.0489691384136677,58.6100006103516,0.335358858108521,0.0577350258827209,11.9989995956421,0.0686481148004532,0.263003945350647,0.0,0.0,0.0,0.0,63.9459342956543,0.45930016040802,200.367797851562,5.89924192428589,-0.1635,15.8010597229004,0.289791762828827,0.40824830532074,5.71250486373901,0.186834469437599,0.0,0.0,0.0986404120922089,0.0,0.0,0.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.00708272028714418,26.0200004577637,0.323603749275208,0.59795218706131,11.8500003814697,0.0227389130741358,0.164326831698418,0.0,0.590509176254272,0.621011316776276,0.0,80.253173828125,0.487908631563187,305.993927001953,11.3652772903442,1.8856,9.55611324310303,0.200358912348747,0.760079681873322,8.3963794708252,1.42530250549316,0.0240562614053488,0.20412415266037,0.0173182040452957,0.825623095035553,0.0,5.85380077362061,0.0620014108717442,2.23000001907349,0.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,-0.227630451321602,29.5400009155273,0.0870641469955444,7.09309577941895,11.8999996185303,0.0424989499151707,2.16776657104492,0.291666666666667,12.0242528915405,16.3666038513184,1.0,1041.62780761719,0.121911883354187,1139.90881347656,66.9135894775391,10.4663,0.749933004379272,0.104098469018936,3.69371318817139,12.7248973846436,13.2548694610596,0.399425983428955,1.06582605838776,0.461381554603577,10.9536046981812,1.0,38.9654388427734,0.893241763114929,5.19999980926514,0.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,-0.233780384063721,18.4599990844727,0.138653799891472,0.473270982503891,11.8500003814697,0.0477291941642761,0.493244141340256,0.153846153846154,0.643812596797943,0.595945954322815,0.0,143.0419921875,0.338667839765549,392.678375244141,16.9504833221436,2.3678,8.71896743774414,0.170934543013573,0.537457466125488,8.72925853729248,1.9756555557251,0.0580769516527653,0.310301214456558,0.301699161529541,1.38513076305389,0.0,8.83114051818848,0.0647992268204689,2.33999991416931,0.0
+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,-0.0717527121305466,60.1599998474121,0.280469566583633,2.17456483840942,11.9988346099854,0.0123600624501705,0.142907023429871,0.0,3.44091868400574,4.74156284332275,0.0,119.63240814209,0.228440493345261,460.073425292969,11.4884490966797,3.5692,4.46074867248535,0.148967191576958,1.54314255714417,12.0512847900391,4.4208607673645,0.0614449754357338,0.453905135393143,0.302769124507904,3.58255457878113,2.0,14.0497217178345,0.17352993786335,2.45000004768372,0.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,-0.0911379382014275,61.2700004577637,0.293587267398834,0.388455599546432,11.9935121536255,0.0250570587813854,0.191691190004349,0.1,0.43373367190361,0.356309950351715,0.0,107.715316772461,0.332431435585022,320.871856689453,11.5280704498291,0.8596,5.43421316146851,0.118950508534908,0.6910440325737,8.16068172454834,1.2537579536438,0.0240562614053488,0.184195280075073,0.186346635222435,0.752830326557159,0.0,5.85380077362061,0.0375987067818642,1.89999997615814,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,-0.00296586193144321,34.1399993896484,0.41561958193779,0.463156819343567,11.8900003433228,0.0306646525859833,0.184220835566521,0.1,0.491504997014999,0.390184938907623,0.0,53.3935241699219,0.243461221456528,317.913970947266,8.90844917297363,2.4264,9.86636924743652,0.24844266474247,0.705118358135223,8.05840015411377,1.31215047836304,0.0277777779847383,0.131445854902267,0.0564448907971382,0.768270313739777,2.0,4.29827976226807,0.0402003787457943,1.89999997615814,0.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,-0.616615951061249,54.5699996948242,0.39514172077179,0.410997480154037,11.9965486526489,0.0912294089794159,0.60367089509964,0.428571428571429,0.329927980899811,0.0,0.0,104.623252868652,0.265187621116638,282.138488769531,24.0248622894287,1.0337,4.92406177520752,0.419031977653503,0.926776707172394,4.91875648498535,1.00673413276672,0.0,0.0,0.57679146528244,0.33557802438736,1.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,-0.199945762753487,74.7799987792969,0.222004324197769,0.462400943040848,11.8999996185303,0.132010564208031,0.933115124702454,0.181818181818182,0.758583724498749,0.779020667076111,0.0,100.784004211426,0.25900411605835,308.79541015625,21.3476905822754,1.4497,7.88509702682495,0.316032499074936,1.76478433609009,9.6496353149414,2.2754909992218,0.102062076330185,0.0721687823534012,0.22983606159687,1.80025029182434,2.0,3.04182171821594,0.0510310381650925,1.57000005245209,0.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,-7.03271653037518e-05,0.0,0.327624827623367,0.331927299499512,11.8999996185303,0.173835843801498,0.927535593509674,0.125,0.343013048171997,0.244531080126762,0.0,102.431266784668,0.208656489849091,367.39501953125,13.118483543396,2.5287,8.63554668426514,0.116024285554886,0.20412415266037,8.69313049316406,1.64295637607574,0.0680413842201233,0.0721687823534012,0.00488553149625659,1.0310971736908,0.0,3.96540641784668,0.039283711463213,2.33999991416931,0.0
+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%2918,0.102716021239758,0.0,0.311087638139725,23.7589130401611,11.9985313415527,0.257887244224548,1.77192211151123,0.0,53.3493461608887,110.983833312988,0.0,4.06536817550659,0.0877137333154678,494.913940429688,5.03999996185303,6.223,3.32436585426331,0.126115366816521,5.0,17.4356994628906,17.2899150848389,4.06130933761597,11.3125,0.602841317653656,15.9015398025513,0.0,0.0,13.5892601013184,1.24000000953674,0.0
+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,-0.0238393116742373,75.5999984741211,0.193147554993629,1.13458657264709,,0.0159594789147377,0.295293778181076,0.12,1.42490601539612,1.6287670135498,0.0,167.357727050781,0.200345665216446,514.002380371094,17.0856914520264,3.8385,9.01487445831299,0.143894895911217,1.59929239749908,,3.50165772438049,0.0726673752069473,0.435882389545441,0.255127787590027,2.35384774208069,3.0,17.8824920654297,0.118647456169128,2.67000007629395,0.577350258827209
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.090660572052002,52.8199996948242,0.141264677047729,0.259400397539139,11.8500003814697,0.0488213524222374,0.463679254055023,0.0909090909090909,0.290459334850311,0.271665543317795,,95.7328720092773,0.338392823934555,270.611511230469,11.158863067627,2.0001,12.2294073104858,0.205735564231873,0.901047587394714,8.32169437408447,1.14061212539673,0.0277777779847383,0.142258897423744,0.186470657587051,0.71400249004364,,6.29469060897827,0.0248451996594667,2.00999999046326,
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,-0.209177553653717,76.2600021362305,0.260091722011566,0.724245607852936,11.9884147644043,2.31358839641871e-07,2.67688074018224e-06,0.105263157894737,0.964957296848297,0.964431703090668,0.0,116.982948303223,0.244399026036263,418.984924316406,14.1244487762451,3.0257,0.561455309391022,0.193092212080956,1.10549890995026,9.62836265563965,2.44121479988098,0.104837149381638,0.671273171901703,0.384926021099091,1.67827200889587,2.0,10.1808624267578,0.120751820504665,2.00999999046326,0.577350258827209
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,-0.0536257512867451,65.3399963378906,0.370072215795517,0.364492356777191,11.9989995956421,0.137588784098625,0.681448519229889,0.2,0.341961145401001,0.287093758583069,2.0,82.3066482543945,0.276108384132385,341.949005126953,11.9816560745239,-0.1574,1.36618661880493,0.079826757311821,0.40824830532074,7.13404893875122,1.46339559555054,0.0500000007450581,0.117851130664349,0.130721837282181,0.848634243011475,2.0,0.0,0.0447213612496853,1.24000000953674,2.0
+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,-0.194331899285316,385.959991455078,0.195461466908455,5.94472932815552,11.9985313415527,0.124058648943901,1.23227286338806,0.157894736842105,5.07513189315796,5.51774215698242,1.0,137.62548828125,0.194431900978088,460.811553955078,17.6948623657227,3.4588,5.8306713104248,0.188113421201706,2.13230037689209,14.4949722290039,6.16645097732544,0.184332758188248,0.615596115589142,0.508817732334137,3.44831490516663,2.0,6.99928522109985,0.278502225875854,1.67999994754791,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.0248940158635378,0.0,0.270052284002304,0.742307484149933,11.9986352920532,0.208796977996826,0.718979716300964,0.4,0.420848786830902,0.0,0.0,27.1255054473877,0.336679548025131,279.460510253906,6.72603511810303,2.0714,22.0680618286133,0.192337721586227,0.288675129413605,9.03900241851807,1.70443499088287,0.0,0.0,0.149364098906517,0.371153742074966,0.0,2.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,-0.0123257851228118,38.0499992370605,0.229601964354515,0.0,11.9999990463257,0.0769843384623528,0.195742651820183,0.0,0.0,0.0,0.0,40.8839797973633,0.506360113620758,172.807006835938,5.23924207687378,-0.9205,30.2297401428223,0.261896342039108,0.0,4.61719274520874,0.0,0.0,0.0,0.0300061777234077,0.0,0.0,0.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.00179769203532487,20.2299995422363,0.450024008750916,2.30384564399719,11.9985628128052,6.39188302287153e-09,3.75148339060161e-08,0.0,2.87501883506775,3.63859963417053,,49.1655769348145,0.362385421991348,404.503295898438,3.19320702552795,4.6592,10.2996845245361,0.221260190010071,1.15470051765442,11.1922044754028,3.44343066215515,0.015625,0.222222223877907,0.226349651813507,1.72171533107758,,0.0,0.0955731347203255,1.46000003814697,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,-0.122617870569229,32.6699981689453,0.140030279755592,0.349509388208389,11.9886617660522,0.0604216195642948,0.605048954486847,0.444444444444444,0.179766267538071,0.0936020165681839,1.0,130.582550048828,0.348448485136032,332.602600097656,18.24289894104,1.1065,13.4760007858276,0.25725257396698,0.696923434734344,7.59640550613403,0.993149876594543,0.0,0.0,0.242552220821381,0.413965612649918,1.0,1.39247667789459,0.0,1.89999997615814,1.0
+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,-0.204728439450264,71.5199966430664,0.243021056056023,1.13761103153229,11.9989995956421,0.15343114733696,2.02953433990479,0.347826086956522,1.59590184688568,2.02821898460388,1.0,292.609161376953,0.177592813968658,751.553771972656,25.5923118591309,5.1946,0.0,0.273385167121887,2.72697305679321,10.7771339416504,3.09367704391479,0.020833333954215,0.124002821743488,0.465274930000305,2.24543881416321,4.0,8.86262512207031,0.0383675172924995,1.78999996185303,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-0.109680347144604,0.0,0.391280770301819,0.0,11.9994735717773,0.217414334416389,0.44995790719986,0.0,0.0,0.0,0.0,5.4525785446167,0.333333343267441,228.677963256836,2.35320711135864,1.9864,22.854040145874,0.712559044361115,0.577350258827209,8.48476219177246,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,-0.0807284787297249,60.6300010681152,0.171169340610504,1.55616307258606,11.9985437393188,0.0893191248178482,1.01492536067963,0.545454545454545,1.85827910900116,1.70772552490234,1.0,118.181999206543,0.370579421520233,430.564300537109,21.1248989105225,3.0988,0.589381098747253,0.136465519666672,0.810617208480835,13.0387535095215,3.27570009231567,0.0,0.0,0.125866040587425,2.03264260292053,0.0,2.48111128807068,0.0,1.89999997615814,0.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,-0.082187831401825,58.6100006103516,0.16007949411869,0.0,11.9969720840454,0.0535515658557415,0.16509784758091,0.0,0.0,0.0,0.0,35.4230766296387,0.458762109279633,142.658645629883,3.7128279209137,-0.5536,25.8818130493164,0.287248551845551,0.0,4.55926418304443,0.0666666701436043,0.0,0.0,0.117822125554085,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-0.174935668706894,26.2999992370605,0.235264837741852,0.243120849132538,11.8500003814697,0.0700330436229706,0.539347290992737,0.272727272727273,0.226925730705261,0.218472510576248,0.0,85.2580642700195,0.346717715263367,295.718383789062,13.8060703277588,1.7497,5.19379091262817,0.288289874792099,0.61237245798111,8.24794387817383,1.28492319583893,0.0320750139653683,0.0721687823534012,0.275741517543793,0.759200513362885,1.0,4.81370401382446,0.0226804614067078,2.23000001907349,0.0
+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,-0.399710416793823,51.3800010681152,0.229491040110588,0.898287653923035,11.9985513687134,0.100353457033634,0.964987099170685,0.357142857142857,1.40006458759308,1.67760372161865,1.0,137.233016967773,0.222920119762421,417.061492919922,30.232105255127,2.2128,2.69811749458313,0.242071062326431,0.946923434734344,8.72513389587402,2.8706750869751,0.0484365150332451,0.139419376850128,0.475796908140182,2.23238754272461,1.0,0.0,0.0414355918765068,1.46000003814697,0.5
+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,-0.144698187708855,73.129997253418,0.275241643190384,0.227266326546669,11.9963550567627,0.159465968608856,1.19066715240479,0.4,0.248860046267509,0.179323434829712,1.0,97.1862487792969,0.261501520872116,225.167343139648,16.0564842224121,-1.0504,7.29832124710083,0.195351764559746,1.10517168045044,7.38347673416138,0.877904295921326,0.0,0.0,0.359595775604248,0.499600201845169,1.0,2.82842707633972,0.0,1.57000005245209,1.0
+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,-0.0117328427731991,0.0,0.154821395874023,9.42050743103027,11.9988374710083,0.138393223285675,1.58602011203766,0.0454545454545455,15.6546773910522,24.5328044891357,0.0,73.1285552978516,0.110931016504765,658.805358886719,12.7032070159912,10.2161,6.4122486114502,0.107774540781975,2.04077744483948,16.5983848571777,12.5988855361938,0.0336671955883503,0.414201349020004,0.157341122627258,7.89288759231567,0.0,3.91398096084595,0.312004715204239,1.78999996185303,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,-0.335939317941666,18.4599990844727,0.213751569390297,0.0,11.9985990524292,0.0979098305106163,0.571354269981384,0.714285714285714,0.0,0.0,0.0,56.4789352416992,0.357280254364014,309.017547607422,13.4176559448242,1.4122,2.18761134147644,0.147497594356537,0.0,6.25295686721802,0.83491849899292,0.0,0.0,0.463006407022476,0.445177972316742,0.0,0.0,0.0,1.46000003814697,0.0
+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,-0.128604546189308,89.870002746582,0.195140868425369,0.85537314414978,11.9989995956421,0.0796623229980469,1.02736270427704,0.388888888888889,1.1070761680603,1.09820675849915,1.0,153.261199951172,0.231047660112381,414.267761230469,22.4805183410645,0.9507,5.51401901245117,0.122897759079933,0.969416081905365,9.8278579711914,2.55233263969421,0.0240562614053488,0.126679942011833,0.379887402057648,1.69061100482941,2.0,8.0069055557251,0.0335447043180466,1.89999997615814,0.516397774219513
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.00467242067679763,34.1399993896484,0.373133480548859,0.502757966518402,11.9985628128052,0.00866694282740355,0.0475498959422112,0.1,0.537419259548187,0.427615135908127,0.0,46.8987998962402,0.226421847939491,349.648834228516,6.048828125,2.7714,15.1521759033203,0.267208397388458,0.705118358135223,8.75554656982422,1.36876165866852,0.0277777779847383,0.131445854902267,0.0910036116838455,0.80453473329544,2.0,4.29827976226807,0.043919637799263,1.67999994754791,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,-0.00283014448359609,38.0499992370605,0.292192727327347,0.144337564706802,11.8500003814697,0.0168479885905981,0.100126720964909,0.125,0.138888895511627,0.096225045621395,0.0,78.5940093994141,0.34882789850235,286.472869873047,7.42565584182739,0.9722,15.1744470596313,0.192207485437393,0.20412415266037,7.87838125228882,0.940455734729767,0.0320750139653683,0.0721687823534012,0.0130144907161593,0.534377872943878,0.0,3.04182171821594,0.0160375069826841,1.89999997615814,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.0322742648422718,32.6699981689453,0.1517314016819,0.182246178388596,11.9989995956421,0.0738808140158653,0.798055052757263,0.7,0.207735031843185,0.211535513401031,1.0,147.5693359375,0.266992032527924,417.011901855469,21.295726776123,2.57,0.047181386500597,0.0736788734793663,0.20412415266037,7.83963680267334,1.65503239631653,0.0,0.0,0.0583857148885727,0.874708950519562,1.0,0.0,0.0,2.00999999046326,1.0
+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,-0.0840930491685867,64.8499984741211,0.13327893614769,0.372280240058899,11.8500003814697,0.0449267029762268,0.550724267959595,0.230769230769231,0.330740511417389,0.331461280584335,0.0,142.026977539062,0.298197209835052,341.280059814453,13.7784843444824,1.4822,9.29059600830078,0.167110800743103,0.81649661064148,8.52972888946533,1.48331451416016,0.0277777779847383,0.117851130664349,0.203630536794662,0.830141961574554,0.0,6.69682168960571,0.0335307456552982,2.00999999046326,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,-0.111502200365067,0.0,0.338144659996033,0.0539949238300323,11.9978256225586,5.22452220375058e-11,1.21216148230019e-10,0.0,0.0,0.0,0.0,19.9628410339355,0.25,202.449340820312,4.81199979782104,1.991,11.8067922592163,0.5,0.666666686534882,3.66421484947205,0.142857149243355,0.0,0.0,0.3345066010952,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.100861392915249,29.4599990844727,0.226152062416077,0.232675105333328,11.8500003814697,0.0136697348207235,0.0944084525108337,0.111111111111111,0.208409935235977,0.169471442699432,,88.0504531860352,0.436047166585922,268.207733154297,10.6616563796997,1.4008,14.8520812988281,0.263501137495041,0.492799282073975,7.40144920349121,1.0724231004715,0.0277777779847383,0.142258897423744,0.205934926867485,0.58222097158432,,5.65685415267944,0.0237628296017647,2.00999999046326,0.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.261816471815109,62.6800003051758,0.187060251832008,1.9916273355484,11.9985370635986,0.03374083340168,0.354951500892639,0.117647058823529,2.9832911491394,3.666170835495,1.0,100.801490783691,0.229636758565903,407.352783203125,11.8088283538818,3.1964,7.66463851928711,0.277622014284134,2.35380864143372,13.2208757400513,3.29388976097107,0.117107070982456,0.615596115589142,0.436678647994995,2.54415130615234,2.0,6.87156677246094,0.171335071325302,1.67999994754791,0.0
+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,-0.433201193809509,96.3000030517578,0.315650761127472,2.33882617950439,11.9884386062622,0.138681337237358,1.69070661067963,0.037037037037037,3.05313563346863,3.0152735710144,1.0,234.071166992188,0.153866082429886,377.097351074219,32.8717613220215,0.2374,6.18728733062744,0.11800279468298,2.11449432373047,10.6020040512085,5.20849990844727,0.225366085767746,0.594116032123566,0.852550268173218,3.59655332565308,2.0,17.0301761627197,0.301487296819687,2.67000007629395,0.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.215733915567398,53.310001373291,0.236484199762344,0.0322748608887196,11.9965486526489,0.131136745214462,0.535711526870728,0.4,0.0322748608887196,0.0,0.0,53.0927200317383,0.349160969257355,166.99299621582,9.56844902038574,0.5157,13.6725988388062,0.295053899288177,0.40824830532074,5.3898344039917,0.281056076288223,0.0,0.0,0.251423269510269,0.136718511581421,0.0,0.5,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,-0.0246754568070173,23.7900009155273,0.261630088090897,0.0,11.9530916213989,5.91664994775698e-10,1.60571056451175e-09,0.0,0.0,0.0,0.0,46.1554069519043,0.745722830295563,214.438507080078,3.93962097167969,0.69598,46.9137153625488,0.416630834341049,0.0,5.33800506591797,0.0912870913743973,0.0,0.0,0.097551591694355,0.0,0.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-0.0697282329201698,0.0,0.287034839391708,1.94381725788116,11.998706817627,0.239410102367401,0.721206545829773,0.2,0.0,0.0,0.0,10.6059846878052,0.25,271.785980224609,3.86641407012939,2.5938,15.3477277755737,0.354643374681473,0.666666686534882,9.74158191680908,1.71428573131561,0.0,0.0,0.20918470621109,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,-0.0168347395956516,24.0599994659424,0.193015828728676,0.0,11.9938325881958,0.152770042419434,0.50840950012207,0.333333333333333,0.0,0.0,0.0,62.0604209899902,0.497684478759766,261.990997314453,8.74565601348877,-0.6598,10.685694694519,0.268374055624008,0.0,5.2450270652771,0.25,0.0,0.0,0.0673389583826065,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+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,-0.21822714805603,66.7600021362305,0.407802909612656,1.69828367233276,11.8500003814697,0.141317918896675,1.95732581615448,0.0740740740740741,2.65164566040039,3.36120462417603,0.0,231.039154052734,0.195106759667397,425.093383789062,18.178897857666,3.5601,6.81772565841675,0.159760817885399,1.80543994903564,13.1256303787231,4.31972551345825,0.148728296160698,0.861536383628845,0.378451496362686,3.20492029190063,1.0,25.5196952819824,0.193665519356728,3.22000002861023,0.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,-0.0604820139706135,58.6100006103516,0.231156274676323,0.257363170385361,11.8500003814697,0.115639470517635,0.810615181922913,0.1,0.257582873106003,0.206043154001236,0.0,79.0312652587891,0.332759171724319,292.271270751953,8.08565616607666,0.8649,10.3294973373413,0.212690487504005,0.402368932962418,8.58138084411621,1.15427267551422,0.0320750139653683,0.0589255653321743,0.099979281425476,0.661759674549103,0.0,4.74510288238525,0.0160375069826841,1.89999997615814,0.0
+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,-0.0559106990695,40.5400009155273,0.159499153494835,1.22168064117432,11.8500003814697,0.0489251725375652,0.688022136688232,0.1,1.7175041437149,1.9637246131897,1.0,140.351745605469,0.264260560274124,387.2265625,15.8296909332275,3.1085,8.14295959472656,0.209171205759048,1.29794895648956,10.1284475326538,3.32010507583618,0.153896108269691,0.619346439838409,0.167921483516693,2.44508051872253,1.0,17.9952964782715,0.218667790293694,2.77999997138977,0.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,-0.012208541855216,26.0200004577637,0.388670146465302,0.952288031578064,11.9985628128052,0.00139246438629925,0.00792750902473927,0.0,1.34548366069794,1.3047057390213,0.0,41.4203491210938,0.422529369592667,337.680816650391,4.97282791137695,3.229,8.84805202484131,0.175448760390282,0.952529728412628,9.72657775878906,1.88746237754822,0.020833333954215,0.222222223877907,0.103236570954323,1.37034583091736,0.0,5.11154460906982,0.0828964710235596,1.67999994754791,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-0.00777870789170265,26.0200004577637,0.33074963092804,1.01162731647491,11.8900003433228,0.0261712204664946,0.211562722921371,0.0,0.882540822029114,1.17420744895935,0.0,97.6148147583008,0.471282511949539,338.340362548828,13.5516910552979,2.194,8.71690082550049,0.19353649020195,0.942809045314789,8.58035278320312,1.88237142562866,0.020833333954215,0.222222223877907,0.0189050417393446,0.982852399349213,0.0,5.65685415267944,0.0745281279087067,2.33999991416931,0.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0272514652460814,34.1399993896484,0.39053538441658,2.38675689697266,11.9985628128052,0.0133035834878683,0.0862613022327423,0.0714285714285714,3.18857359886169,4.06783056259155,0.0,33.8514213562012,0.143447697162628,458.091278076172,3.35599994659424,5.385,5.83779001235962,0.203607723116875,1.4066948890686,11.2744207382202,3.62600493431091,0.015625,0.206568524241447,0.229722589254379,2.02002215385437,2.0,0.0,0.0955731347203255,1.24000000953674,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-0.0319355763494968,0.0,0.394829958677292,0.420848786830902,11.998706817627,3.68428274000188e-11,1.01675556862801e-10,0.0,0.0,0.0,0.0,41.1505508422852,0.384534329175949,350.703155517578,2.35320711135864,2.5017,32.1631278991699,0.531400680541992,0.40824830532074,8.80775833129883,0.742307484149933,0.0,0.0,0.0976628810167313,0.0,0.0,1.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.026647724211216,80.9199981689453,0.184145212173462,1.00509333610535,11.9988508224487,0.137389555573463,0.993032336235046,0.454545454545455,1.10625565052032,1.08679091930389,0.0,77.9703521728516,0.212026298046112,250.490051269531,15.6984844207764,-0.7802,5.74239301681519,0.114851489663124,0.856304705142975,8.9259614944458,2.78131771087646,0.0,0.0,0.443036794662476,1.40377366542816,0.0,3.61440801620483,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,-0.0770390778779984,32.5900001525879,0.14753033220768,1.02373147010803,11.8500003814697,0.0358103476464748,0.520842969417572,0.0526315789473684,1.57566940784454,1.79495334625244,0.0,172.494079589844,0.337852209806442,444.389251708984,15.5316905975342,3.8657,11.9597082138062,0.21260978281498,1.21787130832672,10.0872745513916,3.06816649436951,0.153896108269691,0.628175258636475,0.134301453828812,2.38791012763977,0.0,17.9952964782715,0.218667790293694,2.89000010490417,0.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,-0.0949278473854065,9.22999954223633,0.323460757732391,0.570414543151855,11.9985628128052,0.104693494737148,0.628351807594299,0.5,0.546750724315643,0.59486597776413,0.0,76.2380523681641,0.471962869167328,356.561920166016,15.8744840621948,2.2576,4.81186580657959,0.0953378081321716,0.577350258827209,8.07851314544678,1.76840019226074,0.0,0.0,0.268622517585754,0.614792108535767,0.0,2.30940103530884,0.0,1.78999996185303,0.0
+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,-0.429035246372223,141.300003051758,0.21638385951519,1.15856325626373,11.9962921142578,0.106026411056519,1.00980412960052,0.111111111111111,1.46273601055145,1.59013366699219,1.0,163.31819152832,0.137538269162178,290.695434570312,22.707311630249,-2.9253,2.85936164855957,0.0746685117483139,1.34810972213745,9.42023468017578,2.87000226974487,0.115754850208759,0.601661562919617,0.764472544193268,1.90305685997009,0.0,4.27112150192261,0.145443856716156,1.35000002384186,1.0
+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,-0.0342711210250854,92.5,0.143641516566277,0.852615058422089,11.8500003814697,0.0278620701283216,0.380365192890167,0.0588235294117647,0.868088901042938,0.989021480083466,0.0,157.650329589844,0.226853340864182,368.401672363281,11.7984838485718,1.9292,7.37792062759399,0.137753054499626,1.27614235877991,9.7813892364502,2.39420700073242,0.0481125228106976,0.350732952356339,0.153069943189621,1.44647336006165,0.0,15.0080585479736,0.073350615799427,2.33999991416931,0.0
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,-0.155296474695206,58.560001373291,0.149237677454948,0.433609813451767,11.9962186813354,0.0239951945841312,0.391393184661865,0.375,0.541820108890533,0.450009286403656,0.0,196.068984985352,0.267105460166931,424.489044189453,22.1185188293457,1.7947,6.78531932830811,0.143079861998558,1.10517168045044,8.79890060424805,1.92988407611847,0.0277777779847383,0.117851130664349,0.387063324451447,1.28148639202118,1.0,8.87303447723389,0.0252291187644005,2.33999991416931,0.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,-0.058197483420372,87.2900009155273,0.134731099009514,0.613253593444824,11.8500003814697,0.0635479763150215,0.880318462848663,0.117647058823529,0.60065895318985,0.643736004829407,0.0,149.498901367188,0.215298101305962,399.649658203125,14.1476907730103,2.2255,2.93083095550537,0.0862710773944855,1.16832792758942,8.73480319976807,2.17405438423157,0.0518340393900871,0.326454192399979,0.167521744966507,1.28828120231628,0.0,12.8742036819458,0.0649764463305473,2.33999991416931,0.0
+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,-0.147959813475609,18.4599990844727,,1.91560888290405,11.9985237121582,,,0.0,1.77332270145416,2.30344223976135,0.0,,,,9.88482761383057,6.1982,,,1.60947573184967,9.7629337310791,3.85741233825684,0.0520833320915699,0.536491930484772,0.523164927959442,2.19124722480774,0.0,12.8930206298828,0.152568072080612,2.11999988555908,0.0
+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%2920,0.113576859235764,17.0699996948242,0.342930942773819,20.1084079742432,11.9985313415527,0.254110544919968,1.66711366176605,0.0,44.4492645263672,89.2619247436523,0.0,17.3575382232666,0.161628842353821,470.344207763672,5.15799999237061,4.6182,6.8860969543457,0.125341817736626,4.49102544784546,16.7201957702637,15.3058862686157,3.82886695861816,10.947527885437,0.650667309761047,13.9175109863281,1.0,0.0,11.9094018936157,1.35000002384186,0.0
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,-0.331661283969879,93.0599975585938,0.110857754945755,2.91689682006836,11.9883632659912,0.057684239000082,1.93126094341278,0.393939393939394,2.63524985313416,1.97200894355774,0.0,534.420166015625,0.132708176970482,688.55859375,42.9170379638672,3.2238,2.01062917709351,0.101643837988377,3.35184407234192,10.7343349456787,5.6122579574585,0.0561312772333622,0.194434314966202,0.661913633346558,3.18227863311768,2.0,19.7639865875244,0.0477074943482876,3.66000008583069,0.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,-0.00656501203775406,26.0200004577637,0.414957940578461,0.429558366537094,11.9935121536255,0.0174464751034975,0.100783206522465,0.0,0.323895931243896,0.286372244358063,0.0,68.0221786499023,0.505981922149658,292.395690917969,9.17886257171631,1.5772,9.80577850341797,0.207780539989471,0.471404522657394,8.04589366912842,1.18846142292023,0.0277777779847383,0.16666667163372,0.0158196594566107,0.586787641048431,0.0,4.29827976226807,0.0438152849674225,2.11999988555908,0.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,-0.107843726873398,63.3199996948242,0.355459481477737,0.948082387447357,11.9985513687134,0.0170118194073439,0.123543992638588,0.0833333333333333,1.09116661548615,1.3230996131897,0.0,83.8013000488281,0.276223540306091,338.452209472656,6.60403490066528,0.9391,6.4977560043335,0.24678273499012,1.18624353408813,9.81963443756104,1.93597447872162,0.020833333954215,0.198741674423218,0.272572845220566,1.18255412578583,1.0,5.67623996734619,0.0696903541684151,1.67999994754791,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.0249763056635857,40.4599990844727,0.442315936088562,0.206806227564812,11.9963550567627,2.2290027601457e-08,1.11554349757625e-07,0.0,0.16243277490139,0.137870818376541,,58.9209175109863,0.400645881891251,195.154006958008,6.559241771698,1.0978,13.9315366744995,0.244030743837357,0.471404522657394,6.95473098754883,0.881731867790222,0.0277777779847383,0.16666667163372,0.121545106172562,0.464163094758987,,4.29827976226807,0.0248451996594667,1.89999997615814,0.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.00465727504342794,86.1800003051758,0.3549724817276,0.43682649731636,11.9989995956421,0.00222115777432919,0.0152248637750745,0.0909090909090909,0.44450169801712,0.444592177867889,0.0,64.1405792236328,0.317841172218323,306.984954833984,7.58844900131226,1.2824,6.94600677490234,0.152903541922569,0.993793487548828,8.16389083862305,1.25118947029114,0.0240562614053488,0.175366476178169,0.0961242616176605,0.718813240528107,2.0,5.85380077362061,0.0385360643267632,1.57000005245209,0.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,-0.0931023955345154,68.1399993896484,0.188798874616623,0.165842562913895,11.8500003814697,0.0444427616894245,0.373475342988968,0.272727272727273,0.166254609823227,0.151855111122131,0.0,90.3203887939453,0.262751519680023,281.326812744141,9.83886337280273,1.0959,9.80255317687988,0.173533409833908,0.61237245798111,8.39475631713867,1.09902834892273,0.0320750139653683,0.0721687823534012,0.143486276268959,0.652855813503265,0.0,3.58146524429321,0.0160375069826841,1.78999996185303,0.0
+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,-0.253942877054214,84.2300033569336,0.285540342330933,0.573776125907898,11.9945430755615,0.0474201142787933,0.398379147052765,0.142857142857143,0.745739877223969,0.703365445137024,1.0,113.440582275391,0.221707463264465,331.222686767578,14.3236560821533,0.4705,4.73412227630615,0.12629446387291,0.674534440040588,9.06374835968018,1.77726233005524,0.0562950782477856,0.329943060874939,0.320334553718567,1.17343592643738,1.0,2.62074136734009,0.0619459673762321,1.35000002384186,2.00685381889343
+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,-0.285902768373489,,0.267412841320038,1.37897574901581,,0.146266058087349,2.08210563659668,0.148148148148148,1.73463225364685,2.08953762054443,0.0,232.570877075195,0.155796647071838,476.496429443359,21.5064830780029,1.4918,0.656168341636658,0.126748040318489,2.07798218727112,,3.80561757087708,0.0763120427727699,0.550861835479736,0.746505558490753,2.55776834487915,4.0,15.4732446670532,0.127887472510338,2.23000001907349,0.534522473812103
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.00603731954470277,32.5900001525879,0.32806533575058,0.228824555873871,11.9989995956421,0.0623694397509098,0.313233941793442,0.2,0.0707106813788414,0.0,0.0,82.671875,0.520833790302277,254.286407470703,9.83886337280273,1.2465,16.6868495941162,0.483215779066086,0.288675129413605,6.81850528717041,0.682377934455872,0.0,0.0,0.0238622296601534,0.0707106813788414,0.0,1.0,0.0,1.67999994754791,0.0
+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,-0.117517873644829,53.310001373291,0.356041997671127,0.380551904439926,11.9962692260742,0.0154006648808718,0.137689858675003,0.25,0.477492660284042,0.459032356739044,0.0,91.843879699707,0.285560727119446,281.975524902344,13.941276550293,1.9687,1.07348275184631,0.18167807161808,0.636082768440247,9.01569557189941,1.4420211315155,0.0277777779847383,0.107038088142872,0.244370818138123,0.943641483783722,0.0,6.5518536567688,0.0252291187644005,2.11999988555908,0.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,-0.267198204994202,,0.259225457906723,0.566248655319214,11.9944725036621,0.0429804809391499,0.388377875089645,0.181818181818182,0.67358535528183,0.678319931030273,1.0,128.349334716797,0.320646792650223,338.457916259766,19.0656909942627,0.5734,3.16868472099304,0.294728338718414,0.6910440325737,8.79600811004639,1.78940272331238,0.0456435456871986,0.131445854902267,0.376165568828583,1.17254662513733,1.0,3.94154000282288,0.0684653222560883,2.00999999046326,0.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,-0.0509822368621826,75.5400009155273,0.235166862607002,0.626533687114716,11.9984741210938,0.0891995131969452,0.770273566246033,0.181818181818182,0.567628145217896,0.567660868167877,0.0,122.397117614746,0.359598189592361,370.185638427734,14.5320701599121,1.8992,11.6607360839844,0.230515018105507,0.70412415266037,9.96507358551025,1.71044015884399,0.0215165745466948,0.107038088142872,0.118569627404213,0.957914292812347,0.0,6.4474196434021,0.0259728021919727,2.00999999046326,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,-0.00834529846906662,41.4599990844727,0.186718925833702,0.392278760671616,11.8500003814697,0.0285027343779802,0.331483572721481,0.1875,0.454688489437103,0.462386935949326,0.0,108.501014709473,0.30444672703743,469.599365234375,12.55006980896,3.8281,3.48804473876953,0.157541796565056,0.61237245798111,9.02811431884766,2.03517818450928,0.0598527938127518,0.19001992046833,0.073395237326622,1.29377436637878,1.0,10.1704950332642,0.0423489958047867,2.45000004768372,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,-0.0120040671899915,52.0400009155273,0.421891778707504,0.48582935333252,11.9935512542725,0.00261551863513887,0.0151830138638616,0.0,0.461769163608551,0.50458174943924,0.0,73.6962661743164,0.364190459251404,320.409454345703,6.75244903564453,1.5044,7.75511074066162,0.150138646364212,0.760079681873322,8.60813617706299,1.28393113613129,0.0240562614053488,0.20412415266037,0.0605827607214451,0.726155757904053,0.0,5.85380077362061,0.0550550147891045,1.78999996185303,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,-0.00174343504477292,34.1399993896484,0.201274290680885,0.27824130654335,11.9989995956421,0.0876414328813553,0.631212472915649,0.375,0.297906488180161,0.158441662788391,0.0,85.7761840820312,0.265893131494522,360.37939453125,13.2812767028809,2.4902,9.91975784301758,0.208365708589554,0.5,7.84538078308105,1.0364955663681,0.0,0.0,0.0521444082260132,0.583597242832184,2.0,2.38110160827637,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.100388512015343,32.7599983215332,0.195940524339676,0.0527046285569668,11.9970207214355,0.12396551668644,0.411713689565659,0.2,0.0,0.0,0.0,61.7961387634277,0.515052974224091,175.477157592773,8.47524166107178,-0.6225,17.9097785949707,0.275024473667145,0.20412415266037,5.44575548171997,0.439337313175201,0.0,0.0,0.277053087949753,0.105409257113934,0.0,2.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,-0.307272553443909,72.8300018310547,0.338216602802277,2.73944330215454,11.996636390686,0.253763198852539,3.96802091598511,0.225806451612903,3.91983461380005,5.15105819702148,0.0,365.523620605469,0.173713371157646,580.686279296875,45.1034507751465,4.19550000000001,2.66157174110413,0.117290712893009,2.3577835559845,12.2281122207642,6.93497276306152,0.105379417538643,0.516591250896454,0.620561122894287,5.06989574432373,2.0,26.1195201873779,0.245634317398071,3.54999995231628,0.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,-0.00840282440185547,52.0400009155273,0.383506298065186,0.622966289520264,11.9975233078003,0.00189425621647388,0.0119496015831828,0.0,0.608342826366425,0.623713552951813,0.0,77.8601684570312,0.212510630488396,239.970489501953,7.86482810974121,1.4074,4.31241989135742,0.140734255313873,1.15470051765442,7.48176908493042,1.33128607273102,0.015625,0.222222223877907,0.349991887807846,0.670612394809723,0.0,0.0,0.0416649766266346,1.46000003814697,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.00488941185176373,68.2799987792969,0.324751079082489,0.642356038093567,11.9989995956421,0.0228026118129492,0.168454021215439,0.153846153846154,0.643627762794495,0.635187149047852,,58.6761360168457,0.194819450378418,393.0615234375,9.0712423324585,2.8578,8.86608219146729,0.202244848012924,1.20511829853058,8.25090026855469,1.60023438930511,0.0240562614053488,0.146608799695969,0.115718580782413,0.908044517040253,,5.85380077362061,0.0455728359520435,1.57000005245209,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,-0.000482969044242054,0.0,0.331148207187653,0.144337564706802,11.8900003433228,0.0407084077596664,0.18016904592514,0.25,0.0,0.0,0.0,72.0683517456055,0.274197518825531,330.000122070312,8.74565601348877,1.7485,12.7363815307617,0.171055272221565,0.40824830532074,7.23342752456665,0.348461717367172,0.0,0.0,0.00146101729478687,0.0,0.0,1.0,0.0,2.00999999046326,0.0
+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,-0.186526447534561,65.1800003051758,0.338494509458542,1.01429498195648,11.8500003814697,0.0984313115477562,1.20613121986389,0.0454545454545455,1.33400309085846,1.73180627822876,0.0,199.589065551758,0.215536266565323,453.677459716797,15.0852766036987,1.9686,5.72696685791016,0.129583105444908,1.36557853221893,11.2746505737305,3.21336913108826,0.0561312772333622,0.214363172650337,0.37039378285408,2.22429800033569,0.0,17.0809097290039,0.0661011636257172,2.55999994277954,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-0.0846203714609146,25.7800006866455,0.23797918856144,0.20412415266037,11.9946517944336,0.121291793882847,0.533839046955109,0.0,0.216506347060204,0.0,0.0,76.2122116088867,0.471505552530289,265.553253173828,12.2520704269409,0.7181,6.88794469833374,0.193905726075172,0.288675129413605,7.11350584030151,1.02604758739471,0.0721687823534012,0.0,0.126900359988213,0.649519026279449,0.0,1.0,0.0,1.67999994754791,0.0
+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,-0.201580375432968,,0.309456706047058,0.864102184772491,11.9943561553955,0.125301152467728,1.47642743587494,0.222222222222222,1.33257591724396,1.63378167152405,0.0,218.229110717773,0.233708947896957,478.452209472656,24.3049335479736,2.6283,2.94850397109985,0.198366895318031,0.68014669418335,10.8809442520142,3.36460781097412,0.10424380004406,0.117851130664349,0.349337607622147,2.48328709602356,1.0,12.4115562438965,0.0601851865649223,2.67000007629395,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.606948912143707,54.5699996948242,0.316394746303558,0.504617691040039,11.9985990524292,0.131418362259865,0.986288189888,0.4,0.386088639497757,0.272350877523422,0.0,93.3323135375977,0.227560520172119,355.269653320312,22.6784496307373,2.6804,4.49110078811646,0.363705605268478,1.33502495288849,8.39773941040039,1.21125984191895,0.0,0.0,0.62253075838089,0.517270445823669,1.0,1.0,0.0,1.12999999523163,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,-0.232230767607689,38.689998626709,0.277482330799103,1.12669742107391,11.9963550567627,0.112586975097656,0.680669069290161,0.2,0.96075040102005,1.11569237709045,0.0,75.2639007568359,0.324988603591919,269.60693359375,19.4472770690918,0.5437,15.2249794006348,0.173536017537117,0.70412415266037,11.7190961837769,1.93882322311401,0.050458237528801,0.267528623342514,0.448450475931168,1.18412029743195,0.0,2.94168281555176,0.108646027743816,1.67999994754791,0.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,-0.115065477788448,66.7600021362305,0.241818010807037,0.478354722261429,11.9968357086182,0.16836342215538,0.923707067966461,0.1,0.445083528757095,0.467351496219635,0.0,76.1181564331055,0.272417098283768,178.993057250977,13.8060703277588,-0.1623,8.26240825653076,0.146140590310097,0.675528645515442,7.39882612228394,1.49394929409027,0.0340206921100616,0.184195280075073,0.506349146366119,0.856784701347351,1.0,5.41988611221313,0.0531596653163433,1.67999994754791,0.0
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,-0.212544590234756,65.1800003051758,0.281994253396988,1.4493944644928,11.8500003814697,0.172921255230904,1.54611420631409,0.117647058823529,2.14442944526672,1.9278998374939,0.0,117.830833435059,0.217442318797112,303.351715087891,17.9448986053467,1.0897,7.25142955780029,0.13725620508194,1.00236427783966,11.9546918869019,3.00131630897522,0.0497526861727238,0.244569525122643,0.32059434056282,2.04045033454895,0.0,7.9133334159851,0.0531877316534519,2.33999991416931,0.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,-0.0871755108237267,0.0,0.321422666311264,1.49315965175629,11.9985513687134,0.0459871962666512,0.271031081676483,0.1,1.47436606884003,1.23841691017151,0.0,51.9807395935059,0.178326770663261,375.516143798828,6.72603511810303,3.5133,11.5870513916016,0.469980090856552,1.51036298274994,11.6391286849976,1.75576961040497,0.0320750139653683,0.0510310381650925,0.125463396310806,1.0050995349884,0.0,3.04182171821594,0.0160375069826841,1.89999997615814,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0441818237304688,44.0800018310547,0.262157827615738,0.0,11.9966878890991,0.0597062893211842,0.174712151288986,0.0,0.0,0.0,0.0,41.1522445678711,0.552041709423065,163.740005493164,5.46603488922119,0.5416,19.8405609130859,0.346942931413651,0.577350258827209,5.17695713043213,0.0,0.0,0.0,0.0965122357010841,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,-0.0285770501941442,58.2799987792969,0.162293165922165,0.0,11.9966878890991,0.148061618208885,0.574009597301483,0.5,0.0,0.0,0.0,79.5491790771484,0.427302539348602,211.947647094727,7.42565584182739,-1.558,22.7075252532959,0.227306678891182,0.0,5.73975563049316,0.256140977144241,0.0,0.0,0.123426102101803,0.0645497217774391,0.0,0.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,-0.0563381053507328,17.0699996948242,0.153757572174072,0.0,11.9886989593506,0.0154656386002898,0.104618564248085,0.333333333333333,0.0,0.0,0.0,92.7380142211914,0.513765335083008,327.736358642578,9.70365619659424,1.3176,27.5802917480469,0.245679840445518,0.0,6.97365760803223,0.493239730596542,0.0,0.0,0.139346495270729,0.220622062683105,1.0,0.0,0.0,2.00999999046326,0.0
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-0.074646882712841,12.5299997329712,0.239345327019691,9.88798713684082,11.9985237121582,0.239077046513557,1.70467555522919,0.0,17.6573753356934,29.6060199737549,0.0,83.4374618530273,0.291356205940247,475.214538574219,13.1816558837891,4.4814,9.58360576629639,0.181461408734322,2.89746475219727,15.5097017288208,10.0797109603882,1.21997487545013,3.69101715087891,0.419459044933319,8.34370040893555,0.0,4.0,3.18710446357727,2.00999999046326,0.0
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,-0.049003891646862,0.0,0.171994179487228,1.40305531024933,11.9985179901123,0.171662271022797,1.88300633430481,0.105263157894737,1.83879125118256,2.10089945793152,0.0,85.2712478637695,0.151251628994942,507.389251708984,10.4256563186646,6.1879,10.6438302993774,0.206479996442795,1.35512804985046,12.4378805160522,3.33669304847717,0.0555555559694767,0.262891709804535,0.107385769486427,2.30640721321106,0.0,17.8274536132812,0.0907718539237976,2.55999994277954,0.0
+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,-0.253402143716812,83.0599975585938,0.264180451631546,1.68071365356445,11.9962062835693,0.0783550292253494,1.15602362155914,0.368421052631579,2.18480658531189,2.49317145347595,1.0,235.943344116211,0.206293284893036,409.888214111328,30.1849327087402,1.9416,7.14399814605713,0.182953238487244,1.69935870170593,12.058536529541,3.76006984710693,0.0277777779847383,0.0897791907191277,0.399450480937958,2.68220210075378,3.0,7.83986806869507,0.0379752777516842,2.23000001907349,0.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,-0.0811988413333893,12.5299997329712,0.220627307891846,0.0,11.9970207214355,0.115308277308941,0.333488494157791,0.0,0.0,0.0,0.0,40.3106651306152,0.910916030406952,186.350967407227,8.47524166107178,0.4051,34.3210716247559,0.192297324538231,0.288675129413605,5.21050453186035,0.333333343267441,0.0,0.0,0.174877882003784,0.0,0.0,1.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,-0.0876566246151924,9.22999954223633,0.132882237434387,0.350732952356339,11.9962491989136,0.0532803535461426,0.554893732070923,0.272727272727273,0.374536633491516,0.313606858253479,0.0,162.610214233398,0.454656660556793,448.748992919922,15.0344839096069,2.4237,13.6214075088501,0.0980195105075836,0.40824830532074,8.6657886505127,1.53909397125244,0.0277777779847383,0.117851130664349,0.153706252574921,0.928285896778107,0.0,7.00378656387329,0.0309820845723152,2.45000004768372,0.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,-0.0197550412267447,24.0599994659424,0.166555166244507,0.0,11.789999961853,0.0994084030389786,0.737764298915863,0.714285714285714,0.0,0.0,0.0,103.167327880859,0.293639183044434,348.292327880859,13.118483543396,0.4526,2.94910001754761,0.163795292377472,0.0,6.87429809570312,0.617799282073975,0.0,0.0,0.0685958787798882,0.288675129413605,0.0,0.0,0.0,1.89999997615814,0.0
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,-0.159582078456879,230.119995117188,0.120890334248543,6.40156602859497,11.9961137771606,0.0768610537052155,1.89847588539124,0.0,11.7946004867554,18.5774345397949,0.0,343.520690917969,0.0916309207677841,383.337371826172,27.8825531005859,1.1088,2.91747069358826,0.0510170608758926,4.60733795166016,14.961874961853,10.8157520294189,0.451509565114975,2.13546872138977,1.00753128528595,9.58610534667969,4.0,9.4207944869995,1.11588370800018,3.44000005722046,0.0
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,-0.234708294272423,145.240005493164,0.239302769303322,0.690913677215576,11.9962186813354,0.0547618344426155,0.759885251522064,0.35,0.537046194076538,0.477456748485565,0.0,164.473556518555,0.144395083189011,282.464752197266,18.3141040802002,-2.5259,4.62212181091309,0.120889738202095,1.5618349313736,8.71062088012695,2.44205474853516,0.0277777779847383,0.107038088142872,0.549073815345764,1.28039717674255,2.0,10.774712562561,0.0277777779847383,1.89999997615814,0.0
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,-0.195726826786995,46.5299987792969,0.370410561561584,1.5047060251236,11.8500003814697,0.10263279825449,1.39452493190765,0.227272727272727,1.81020605564117,2.07993912696838,0.0,263.457763671875,0.230252236127853,630.13037109375,19.0188980102539,3.7924,3.37702083587646,0.188046604394913,1.66637456417084,11.7646942138672,3.59878826141357,0.0555555559694767,0.25,0.428665369749069,2.27206492424011,1.0,15.5791988372803,0.0907718539237976,2.67000007629395,0.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,-0.0231912191957235,0.0,0.144476056098938,2.45212435722351,11.9985237121582,0.114723145961761,1.17746520042419,0.0555555555555556,2.89048099517822,3.57990097999573,0.0,88.4813690185547,0.147448465228081,529.982238769531,7.56603479385376,6.6206,9.45716094970703,0.141034826636314,1.32092034816742,11.8445825576782,4.38945341110229,0.0448895953595638,0.374108165502548,0.142714470624924,2.48529291152954,0.0,12.614465713501,0.147867605090141,2.23000001907349,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,-0.0346730649471283,21.9400005340576,0.334104955196381,0.0,11.9948453903198,0.183508217334747,0.380196332931519,0.0,0.0,0.0,0.0,197.16926574707,1.0,413.13427734375,6.12603521347046,0.1326,64.1179428100586,0.389146417379379,0.0,4.61493253707886,0.0,0.0,0.0,0.0693461298942566,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,-0.0138107100501657,0.0,0.22780342400074,0.0,11.9986352920532,0.0559777691960335,0.174442306160927,0.0,0.0,0.0,0.0,37.8146858215332,0.547146081924438,259.740264892578,5.88603496551514,1.7588,43.3073654174805,0.3219895362854,0.0,6.49442768096924,0.377964466810226,0.0,0.0,0.0276564415544271,0.0,0.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,-0.0466516055166721,17.0699996948242,0.254010885953903,0.154303357005119,11.9888439178467,0.191417247056961,0.581591963768005,0.25,0.0,0.0,0.0,83.5492401123047,0.601967394351959,321.837158203125,6.84403514862061,0.8126,31.2866115570068,0.286625176668167,0.40824830532074,7.23200225830078,0.290386110544205,0.0,0.0,0.191449820995331,0.0,1.0,1.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,-0.0322024784982204,32.6699981689453,0.384679168462753,0.182246178388596,11.8999996185303,0.155226409435272,0.704656898975372,0.125,0.207735031843185,0.182246178388596,1.0,86.2894515991211,0.387785345315933,322.386016845703,12.55006980896,1.0916,1.97587132453918,0.107013434171677,0.20412415266037,7.06577014923096,1.44792556762695,0.079056940972805,0.0721687823534012,0.0583950057625771,0.95886468887329,1.0,0.0,0.0353553406894207,1.67999994754791,1.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,-0.193208903074265,50.9300003051758,0.398119509220123,5.20491981506348,11.8999996185303,0.123658768832684,0.968450129032135,0.230769230769231,6.78556060791016,7.15731143951416,3.0,119.699783325195,0.326152205467224,370.490356445312,25.3984832763672,0.622,0.230543419718742,0.157511442899704,1.02923774719238,11.133002281189,7.19453144073486,1.13841998577118,2.00969266891479,0.229506134986877,5.42447853088379,0.0,0.0,3.33132171630859,1.57000005245209,0.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,-0.18667434155941,46.5299987792969,0.0896109864115715,1.57439541816711,11.9961700439453,0.0637918934226036,1.24365901947021,0.227272727272727,1.28462183475494,1.2650591135025,0.0,190.137344360352,0.226218432188034,492.942535400391,21.8785190582275,3.0521,1.76522970199585,0.182699471712112,2.16528463363647,9.812894821167,3.49818754196167,0.0555555559694767,0.23848395049572,0.40036728978157,1.88724064826965,1.0,15.3864774703979,0.0789166688919067,2.89000010490417,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,-0.0112892696633935,0.0,0.341068267822266,0.0,11.998706817627,1.66731642381457e-10,3.47518680499093e-10,0.0,0.0,0.0,0.0,26.2440891265869,0.631549954414368,221.852035522461,3.69962096214294,1.3687,49.3531455993652,0.369666755199432,0.0,5.86817216873169,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,-0.01770244166255,0.0,0.263888984918594,0.0,11.998706817627,0.178756311535835,0.393367171287537,0.0,0.0,0.0,0.0,29.3190689086914,0.790209472179413,215.069152832031,5.88603496551514,1.2451,57.3295783996582,0.226532354950905,0.0,5.83542585372925,0.0,0.0,0.0,0.0441656224429607,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,-0.0118375355377793,0.0,0.283678501844406,0.0,11.9989070892334,0.175651431083679,0.395960748195648,0.0,0.0,0.0,0.0,29.8920955657959,0.74269026517868,221.862640380859,6.75603485107422,1.4012,59.5255889892578,0.234540984034538,0.0,6.99242544174194,0.0,0.0,0.0,0.0293095912784338,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+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,-0.151437699794769,,0.284811824560165,0.805393815040588,11.8500003814697,0.125139579176903,1.19040632247925,0.222222222222222,1.00985062122345,1.01169955730438,1.0,130.752517700195,0.190218016505241,310.464050292969,18.3141040802002,1.5889,5.83431720733643,0.114248722791672,1.15082406997681,9.4895658493042,2.61842560768127,0.0887164399027824,0.334931492805481,0.340355277061462,1.76062476634979,0.0,8.36483192443848,0.0786565616726875,2.00999999046326,1.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,-0.00609220378100872,26.0200004577637,0.342674762010574,0.28322646021843,11.8500003814697,0.0160205159336329,0.0996205732226372,0.0,0.335636228322983,0.258594483137131,0.0,65.9286346435547,0.50722873210907,278.651947021484,9.17886257171631,1.5772,10.8159217834473,0.208133935928345,0.577350258827209,7.77341508865356,1.04212951660156,0.0277777779847383,0.16666667163372,0.0166525710374117,0.670121014118195,0.0,5.11154460906982,0.0438152849674225,2.11999988555908,0.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-0.0215894691646099,0.0,0.251734703779221,0.524890661239624,11.9986352920532,0.203043282032013,0.656946182250977,0.25,0.0,0.0,0.0,57.5291023254395,0.449470728635788,315.930114746094,7.39924192428589,1.8525,30.2744369506836,0.199925646185875,0.40824830532074,8.06100273132324,0.98780071735382,0.0,0.0,0.0941488593816757,0.0,0.0,1.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.058946006000042,61.2700004577637,0.105834156274796,0.447398453950882,11.8500003814697,0.0585348941385746,0.79979681968689,0.125,0.456324309110641,0.496450453996658,0.0,168.734970092773,0.258128225803375,426.892517089844,13.7144842147827,2.6433,3.52857542037964,0.103372484445572,0.98559856414795,8.46330738067627,1.99590170383453,0.0555555559694767,0.284517794847488,0.147786676883698,1.20782077312469,0.0,12.3619976043701,0.054755475372076,2.45000004768372,0.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-0.0562431924045086,17.0699996948242,0.361418008804321,0.150394827127457,11.8500003814697,1.25716148602351e-09,6.5561893691779e-09,0.125,0.14158596098423,0.100263215601444,,62.0564994812012,0.507710754871368,264.247833251953,7.51724195480347,1.4991,24.0453586578369,0.255588263273239,0.20412415266037,7.6498818397522,0.935655236244202,0.0320750139653683,0.0721687823534012,0.137378633022308,0.531606316566467,,3.96540641784668,0.0185185186564922,2.11999988555908,0.0
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,-0.0220521669834852,0.0,0.298896223306656,10.8987169265747,11.9985313415527,0.260613977909088,1.83014309406281,0.105263157894737,20.5641345977783,33.6108856201172,0.0,40.3997001647949,0.124163895845413,450.780578613281,12.105655670166,5.3777,6.09553146362305,0.163230746984482,2.72565174102783,16.3920059204102,9.730149269104,0.590085685253143,2.1923816204071,0.390820860862732,7.54607057571411,0.0,2.0800838470459,2.27311015129089,1.67999994754791,0.0
+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,-0.198549151420593,43.3699989318848,0.22486138343811,4.65889692306519,11.988395690918,0.125356763601303,1.7546546459198,0.0714285714285714,8.05725002288818,11.0749111175537,0.0,280.495330810547,0.189779549837112,528.461120605469,34.4417953491211,4.0633,0.0972847118973732,0.166522175073624,2.56876659393311,12.5465898513794,7.97078561782837,0.368305385112762,1.03485023975372,0.396180242300034,6.85861444473267,2.0,22.7578048706055,0.773914039134979,3.54999995231628,0.0
+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,-0.158298835158348,84.8099975585938,0.190839037299156,0.347735911607742,11.9984836578369,0.0472290441393852,0.438045114278793,0.181818181818182,0.562226474285126,0.506179809570312,0.0,124.747833251953,0.344647526741028,345.802276611328,15.8520698547363,1.4234,17.8930568695068,0.219496220350266,0.78147441148758,9.25635623931885,1.46000862121582,0.0144337564706802,0.184195280075073,0.214425042271614,1.08458745479584,0.0,4.24583578109741,0.0360260978341103,1.78999996185303,0.0
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,-0.580230355262756,54.5699996948242,0.344867736101151,1.58600425720215,11.8900003433228,0.214753717184067,3.93777322769165,0.75,1.67810106277466,1.647620677948,0.0,516.855041503906,0.132349222898483,716.762512207031,69.9395599365234,8.7935,0.65206390619278,0.212210521101952,1.5391491651535,8.89439105987549,6.38438177108765,0.0,0.0,0.549830913543701,3.74768924713135,1.0,10.8426628112793,0.0,3.54999995231628,0.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,-0.176942571997643,26.2999992370605,0.27524146437645,0.279811501502991,11.8900003433228,0.114733837544918,0.789774417877197,0.555555555555556,0.282820582389832,0.171958014369011,0.0,96.109519958496,0.343967795372009,301.252655029297,18.178897857666,1.7617,5.45626735687256,0.289350479841232,0.696923434734344,7.50366020202637,0.937087059020996,0.0,0.0,0.273057341575623,0.544130742549896,1.0,2.70160007476807,0.0,2.11999988555908,0.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,-0.0114130768924952,0.0,0.30329817533493,13.6429405212402,11.9985313415527,0.248674765229225,1.72282218933105,0.0,23.1522674560547,39.0488357543945,0.0,68.9308929443359,0.130952432751656,463.226928710938,12.778862953186,5.5064,5.30101585388184,0.19543331861496,3.64054441452026,15.9030141830444,9.7920207977295,0.594636619091034,2.29086518287659,0.346211612224579,6.67425060272217,0.0,0.0,2.39115405082703,1.78999996185303,0.0
+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,-0.0140093760564923,0.0,0.282656073570251,10.2446041107178,11.9985313415527,0.185698881745338,1.3013299703598,0.0,17.654426574707,29.7396392822266,0.0,62.6505432128906,0.13970097899437,528.153137207031,9.9192419052124,5.6828,7.44346570968628,0.191200703382492,2.80291223526001,15.8327598571777,9.79196166992188,0.810432255268097,2.45943522453308,0.342368513345718,7.46047782897949,0.0,3.14734530448914,2.47151970863342,1.67999994754791,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,-0.0155909238383174,12.8900003433228,0.259400516748428,0.705341815948486,11.8500003814697,0.000681301113218069,0.00634095259010792,0.0,1.06618571281433,1.20681965351105,0.0,104.140113830566,0.372646331787109,403.745544433594,10.4988632202148,3.3211,4.39013624191284,0.193317487835884,0.605498850345612,9.76390075683594,2.41363930702209,0.127724334597588,0.606913268566132,0.0349450334906578,1.79905605316162,0.0,13.1604700088501,0.159722223877907,2.67000007629395,0.0
+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,-0.0272793807089329,20.2299995422363,0.231528654694557,0.725418746471405,11.8500003814697,0.0975229665637016,0.976179838180542,0.125,0.890861690044403,1.0321387052536,0.0,106.73600769043,0.381714940071106,388.000915527344,12.4452772140503,3.6364,11.7730855941772,0.230868622660637,0.89516818523407,9.8032293319702,2.51403856277466,0.0561312772333622,0.256364077329636,0.0822494700551033,1.70614719390869,0.0,13.483832359314,0.0777263268828392,2.67000007629395,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0904800891876221,35.25,0.288088828325272,0.464345902204514,11.9934787750244,0.0196875017136335,0.162514135241508,0.1,0.529958724975586,0.466113746166229,0.0,119.71215057373,0.402958989143372,353.639373779297,13.2812767028809,1.5858,6.5297384262085,0.144185394048691,0.6910440325737,8.20251178741455,1.3852037191391,0.0240562614053488,0.184195280075073,0.1712396889925,0.853774070739746,0.0,5.85380077362061,0.0477660782635212,2.11999988555908,0.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,-0.122406773269176,32.6699981689453,0.229265406727791,0.113807119429111,11.988787651062,0.0363114215433598,0.221396833658218,0.333333333333333,0.093883216381073,0.0272165518254042,1.0,66.8963317871094,0.428994536399841,222.308654785156,11.6836557388306,0.0803,21.7101020812988,0.316717892885208,0.288675129413605,6.81088018417358,0.450156480073929,0.0,0.0,0.243262007832527,0.209353268146515,1.0,0.0,0.0,1.57000005245209,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.0895852074027061,9.22999954223633,0.352966368198395,0.0,11.9969358444214,0.145684495568275,0.482615292072296,0.0,0.0,0.0,0.0,65.2127227783203,0.874144494533539,255.99739074707,10.6616563796997,0.7968,22.031759262085,0.129341155290604,0.0,5.7985143661499,0.82735025882721,0.0,0.0,0.168022021651268,0.510310351848602,0.0,0.0,0.0,1.78999996185303,0.0
+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,-0.116292379796505,40.6199989318848,0.235812529921532,1.10123932361603,11.8500003814697,0.0716941133141518,1.30122399330139,0.2,1.6854362487793,2.15956854820251,2.0,271.782958984375,0.177294686436653,559.991455078125,26.4201393127441,3.9178,5.83176946640015,0.149024114012718,1.07653844356537,11.2287511825562,4.06157636642456,0.137000188231468,0.63146436214447,0.333959251642227,2.87698173522949,2.0,18.2539119720459,0.149133294820786,3.10999989509583,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.224177345633507,166.960006713867,0.24552021920681,2.41072583198547,11.8500003814697,0.161026373505592,2.66341710090637,0.129032258064516,2.79015517234802,3.30403399467468,0.0,217.589019775391,0.11506275087595,572.309875488281,32.0613136291504,3.6541,3.60454201698303,0.120577126741409,4.316565990448,12.1747999191284,5.21145153045654,0.0661547183990479,0.469878643751144,0.606836438179016,3.4562087059021,5.0,18.0072765350342,0.158829405903816,2.23000001907349,0.0
+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,-0.17573007941246,17.0699996948242,0.156350418925285,0.543313920497894,11.988697052002,0.0972569808363914,1.10151839256287,0.230769230769231,0.594139099121094,0.425063639879227,1.0,154.563705444336,0.186314940452576,363.756011962891,18.9028987884521,0.0689000000000001,1.1797970533371,0.139759227633476,1.04433107376099,8.86913108825684,1.61036562919617,0.0558150969445705,0.243120849132538,0.41605669260025,1.02552545070648,1.0,1.31037068367004,0.0539997443556786,1.35000002384186,1.59054148197174
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,-0.123096518218517,29.4599990844727,0.144917264580727,0.495079547166824,11.9962491989136,0.0748704001307487,0.78243750333786,0.25,0.491834759712219,0.402675300836563,0.0,115.741180419922,0.356545984745026,339.261383056641,15.0344839096069,1.9146,9.47370529174805,0.196094557642937,0.606493055820465,8.90103912353516,1.68058359622955,0.0277777779847383,0.107038088142872,0.235021412372589,0.937170565128326,0.0,8.42163562774658,0.027377737686038,2.33999991416931,0.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,-0.121795050799847,53.1599998474121,0.15808467566967,0.599646627902985,11.8900003433228,0.086143396794796,1.31631326675415,0.375,0.650233328342438,0.666209399700165,0.0,220.854202270508,0.198432177305222,476.661560058594,22.3889331817627,1.0488,9.22828388214111,0.16689071059227,1.01474142074585,9.11466121673584,2.10518312454224,0.0277777779847383,0.107038088142872,0.240192621946335,1.30994391441345,1.0,8.42557334899902,0.0335307456552982,2.33999991416931,0.0
+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,-0.519023835659027,46.1500015258789,0.125389009714127,0.736499011516571,11.8900003433228,0.0572646223008633,1.88173532485962,0.52,1.02304577827454,1.18211340904236,0.0,446.625457763672,0.175373822450638,652.907653808594,42.3762092590332,3.7177,0.958933889865875,0.07382932305336,0.666666686534882,9.76204872131348,3.85796165466309,0.0548540242016315,0.312285453081131,0.837394177913666,2.53094530105591,0.0,11.9529457092285,0.0733043998479843,3.0,0.0
+InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,-0.334569275379181,52.5999984741211,0.3262899518013,1.03025674819946,11.8900003433228,0.123413749039173,2.45340061187744,0.76,1.02661406993866,0.912182211875916,0.0,474.952423095703,0.160772353410721,650.839721679688,51.6626930236816,6.06600000000001,1.69866585731506,0.13330814242363,0.98559856414795,9.01786708831787,5.05840015411377,0.0,0.0,0.536209285259247,2.90082335472107,2.0,12.4563493728638,0.0,3.44000005722046,0.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,-0.0131299579516053,52.0400009155273,0.160469397902489,1.2087961435318,11.8500003814697,0.0398733392357826,0.592006385326385,0.0588235294117647,1.19862878322601,1.42745113372803,0.0,172.788177490234,0.281612873077393,458.761749267578,16.1713123321533,3.1348,5.3165717124939,0.115643985569477,1.27614235877991,10.0765161514282,2.87293410301208,0.0481125228106976,0.350732952356339,0.0316393189132214,1.71052324771881,0.0,15.0080585479736,0.0999465584754944,2.77999997138977,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.183973640203476,26.2999992370605,0.205326110124588,0.0680413842201233,11.789999961853,0.0333331599831581,0.210810273885727,0.5,0.0580769516527653,0.0240562614053488,0.0,66.5271072387695,0.441959112882614,245.697937011719,11.6196556091309,0.7355,2.24039578437805,0.403482526540756,0.288675129413605,6.08470726013184,0.453263133764267,0.0,0.0,0.272876739501953,0.201184466481209,1.0,1.41421353816986,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0152897946536541,0.0,0.443032085895538,0.436435788869858,11.9985628128052,4.28324070655961e-10,1.97357907794071e-09,0.0,0.344206035137177,0.499412149190903,0.0,52.5464630126953,0.324440598487854,349.296936035156,5.21282815933228,2.9934,23.0162525177002,0.180951297283173,0.577350258827209,8.44905281066895,1.30749583244324,0.0277777779847383,0.16666667163372,0.0509229935705662,0.681525647640228,0.0,5.65685415267944,0.0629940778017044,1.89999997615814,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,-0.00787865929305553,38.0499992370605,0.126879140734673,0.0,11.9989995956421,0.0933504551649094,0.567953705787659,0.6,0.0,0.0,0.0,95.6270370483398,0.392471015453339,306.096313476562,11.7984838485718,0.2498,8.23016834259033,0.203650787472725,0.0,6.5732626914978,0.674667656421661,0.0,0.0,0.0258236769586802,0.278838753700256,0.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,-0.106095008552074,33.3699989318848,,0.133492842316628,11.9939661026001,,,0.142857142857143,0.126366481184959,0.0248451996594667,0.0,,,,8.47524166107178,0.7719,,,0.20412415266037,6.64411687850952,0.735937893390656,0.0277777779847383,0.102062076330185,0.262317299842834,0.402544885873795,0.0,2.82842707633972,0.0124225998297334,1.78999996185303,0.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,-0.152977347373962,63.9300003051758,0.326511323451996,0.335410207509995,11.9963550567627,0.131857678294182,0.856168568134308,0.666666666666667,0.387170821428299,0.212132036685944,1.0,104.713340759277,0.266599297523499,224.978378295898,18.3781051635742,-3.1518,9.35389232635498,0.141803056001663,0.20412415266037,8.26262950897217,1.24868333339691,0.0,0.0,0.370013624429703,0.759674251079559,0.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,-0.113645315170288,9.22999954223633,0.13253028690815,0.0,11.9985990524292,0.0708532556891441,0.423481166362762,0.666666666666667,0.0,0.0,0.0,76.7107315063477,0.524487435817719,354.280426025391,11.5016555786133,1.4806,5.45193433761597,0.100713536143303,0.0,6.6621527671814,0.751585185527802,0.0,0.0,0.281933844089508,0.429388910531998,0.0,0.0,0.0,1.57000005245209,0.0
+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,-0.328907459974289,74.2200012207031,0.367334365844727,1.65968954563141,11.8999996185303,0.0335822887718678,0.52659809589386,0.0357142857142857,2.53753423690796,3.10514354705811,0.0,246.081100463867,0.170732736587524,468.329376220703,21.7404842376709,3.0064,4.23990297317505,0.103427432477474,1.70031785964966,10.6924905776978,4.50429058074951,0.166238144040108,1.01781952381134,0.74701189994812,3.43170738220215,1.0,18.3096237182617,0.245645403862,2.77999997138977,0.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-0.00583294266834855,34.1399993896484,0.346050173044205,0.408175408840179,11.9989995956421,7.99061695033743e-07,4.42927012045402e-06,0.1,0.335099399089813,0.335171967744827,0.0,43.462028503418,0.254386872053146,341.122863769531,6.048828125,2.7714,17.8931064605713,0.246834740042686,0.788675129413605,8.33725643157959,1.28942108154297,0.0277777779847383,0.131445854902267,0.082793116569519,0.688795149326324,2.0,5.65685415267944,0.043919637799263,1.67999994754791,0.0
+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,-0.235018447041512,65.1800003051758,0.331220626831055,1.21802508831024,11.8500003814697,0.166754275560379,1.86074185371399,0.0952380952380952,1.87801253795624,2.08670425415039,0.0,165.808044433594,0.204854264855385,382.603790283203,15.7584838867188,1.6855,3.38956379890442,0.156459599733353,1.23125290870667,12.5015048980713,3.18034100532532,0.111510708928108,0.541706025600433,0.301696985960007,2.31329822540283,0.0,12.3981561660767,0.0945532098412514,2.67000007629395,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,-0.00985705945640802,52.0400009155273,0.404162019491196,0.681285560131073,11.8500003814697,0.00158510729670525,0.0128626255318522,0.0,0.897791862487793,1.00145995616913,0.0,95.3670806884766,0.329637408256531,335.122314453125,9.61207008361816,2.0042,7.14554643630981,0.135505944490433,0.743570029735565,9.69633007049561,1.98952960968018,0.0481125228106976,0.310875236988068,0.030766174197197,1.35858237743378,0.0,11.106315612793,0.0796118155121803,2.33999991416931,0.0
+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,-0.26998382806778,144.710006713867,,0.644113481044769,11.9989995956421,,,0.222222222222222,0.842595636844635,0.737662374973297,0.0,131.960723876953,0.339600324630737,357.782409667969,13.9912424087524,2.7477,3.81054401397705,0.258689552545547,1.03745746612549,10.134165763855,2.49326467514038,0.111281804740429,0.474854648113251,0.490651518106461,1.73439431190491,2.0,6.06319618225098,0.113859154284,1.35000002384186,0.458566069602966
+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,-0.441086739301682,,0.217968344688416,0.796075522899628,11.994402885437,0.0696922317147255,0.793249487876892,0.2,1.12242066860199,1.01459801197052,2.0,200.977386474609,0.156540989875793,318.850402832031,26.0073127746582,-1.8507,7.41829442977905,0.118181943893433,1.56294882297516,8.95776844024658,2.9039888381958,0.0500000007450581,0.368390560150146,0.753251075744629,2.15783953666687,2.0,7.64750289916992,0.0781284347176552,1.78999996185303,0.872871577739716
+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,-0.144952550530434,67.8399963378906,0.123576857149601,0.435097366571426,11.9962491989136,0.0410214550793171,0.564378201961517,0.214285714285714,0.557734251022339,0.544049918651581,0.0,154.157989501953,0.259790599346161,365.495239257812,17.8808975219727,2.2754,7.92383766174316,0.163485750555992,1.01474142074585,8.71209526062012,1.58411419391632,0.0240562614053488,0.164266422390938,0.29498416185379,1.07918167114258,0.0,7.18844223022461,0.0344681032001972,2.11999988555908,0.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0189520716667175,72.2699966430664,0.355387598276138,0.342518478631973,11.8500003814697,0.00728201493620872,0.0456333644688129,0.0,0.306271016597748,0.298112750053406,0.0,66.3910217285156,0.339764535427094,227.30158996582,7.42565584182739,0.5566,10.5856628417969,0.206305131316185,0.760079681873322,7.89214658737183,1.05158722400665,0.0240562614053488,0.20412415266037,0.09298737347126,0.572996973991394,0.0,5.85380077362061,0.0385360643267632,1.78999996185303,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,-0.242228090763092,0.0,0.280765503644943,0.343271672725677,11.8500003814697,0.016303850337863,0.103420779109001,0.0,0.418364018201828,0.357420712709427,0.0,70.486701965332,0.344112575054169,203.448654174805,10.3912420272827,1.1209,12.0735197067261,0.207999840378761,0.622008442878723,7.54720163345337,1.35615253448486,0.0580769516527653,0.330230087041855,0.358482718467712,0.885225236415863,0.0,6.89817905426025,0.058547168970108,1.89999997615814,0.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,-0.235097572207451,18.4599990844727,0.169143885374069,0.457979053258896,11.8500003814697,0.0585163421928883,0.56286609172821,0.153846153846154,0.592117011547089,0.54393869638443,0.0,136.619003295898,0.321401596069336,385.074554443359,14.7640695571899,2.1438,10.5078191757202,0.162219822406769,0.537457466125488,8.81363296508789,1.81702029705048,0.0580769516527653,0.310301214456558,0.304060280323029,1.23458707332611,0.0,8.83114051818848,0.0647992268204689,2.33999991416931,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,-0.0825120359659195,69.3899993896484,0.313313722610474,1.77220225334167,11.9989995956421,0.0107175651937723,0.0869353488087654,0.166666666666667,2.76216554641724,2.30330276489258,0.0,74.3129959106445,0.358369529247284,330.899963378906,11.2576560974121,1.7088,4.21506023406982,0.132277294993401,1.46423423290253,8.158766746521,5.09321546554565,0.0735306888818741,0.244929805397987,0.229153513908386,3.88431334495544,2.0,5.85380077362061,0.0750136449933052,1.67999994754791,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,-0.00503009604290128,26.0200004577637,0.286337852478027,0.482122391462326,11.8500003814697,0.000864120083861053,0.00693851942196488,0.0,0.609116733074188,0.679712653160095,0.0,85.8739166259766,0.431352555751801,346.363311767578,9.17886257171631,2.422,9.10904121398926,0.177004963159561,0.622008442878723,9.15949249267578,1.773521900177,0.0518340393900871,0.282117545604706,0.0153828430920839,1.20779895782471,0.0,10.6178750991821,0.0737416818737984,2.45000004768372,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,-0.0882934257388115,12.5299997329712,0.242011830210686,0.314661234617233,11.9967775344849,0.0564899146556854,0.362088769674301,0.1,0.331264495849609,0.273924201726913,0.0,69.9866180419922,0.538754999637604,291.929321289062,10.6616563796997,1.7579,16.6166114807129,0.156108051538467,0.333333343267441,8.1713809967041,1.3380241394043,0.087630569934845,0.294627815485001,0.17878982424736,0.860139191150665,0.0,6.08555364608765,0.0826685503125191,2.23000001907349,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,-0.0280794370919466,0.0,0.325149148702621,0.0,11.9978256225586,1.42802200620018e-10,2.70160560589261e-10,0.0,0.0,0.0,0.0,25.8336048126221,0.752966582775116,152.387893676758,4.48262119293213,1.0994,39.7879486083984,0.329684108495712,0.0,3.85553574562073,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+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,-0.022729180753231,20.2299995422363,0.302312433719635,2.54504346847534,11.8900003433228,0.0914362967014313,1.0857105255127,0.125,3.04190325737,4.01235008239746,0.0,278.441436767578,0.3845494389534,599.707702636719,26.236967086792,4.2956,2.55170679092407,0.232796147465706,3.44887828826904,10.7237062454224,2.8702826499939,0.020833333954215,0.16666667163372,0.0542099289596081,1.92223536968231,0.0,5.11154460906982,0.050983615219593,3.0,0.0
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,-0.0587289072573185,34.1399993896484,0.199968203902245,2.29503870010376,11.8500003814697,0.00861187744885683,0.155375063419342,0.0,3.74004077911377,5.36875486373901,0.0,208.476989746094,0.212748482823372,530.891540527344,17.2208976745605,5.2626,7.14336681365967,0.126797273755074,1.69578456878662,12.4715404510498,5.9295802116394,0.141901090741158,0.775404095649719,0.261925518512726,4.77788686752319,2.0,39.3146438598633,0.263590276241302,3.88000011444092,0.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-0.0340108722448349,20.2299995422363,0.240736812353134,0.439748793840408,11.9962921142578,0.07172791659832,0.613188445568085,0.625,0.402236461639404,0.249767690896988,0.0,139.774169921875,0.525565028190613,359.979431152344,19.6777267456055,2.1951,13.7850637435913,0.278763711452484,0.20412415266037,8.34881782531738,1.8014749288559,0.0,0.0,0.0831926763057709,0.917309939861298,0.0,3.49413561820984,0.0,2.23000001907349,0.0
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,-0.134614482522011,62.7700004577637,0.246121361851692,1.41859936714172,11.8500003814697,0.168719753623009,2.16059422492981,0.0909090909090909,2.19773721694946,2.86741495132446,1.0,225.960098266602,0.197721540927887,472.828460693359,25.8241405487061,1.5216,6.66696786880493,0.12494046241045,1.24098742008209,11.6757907867432,3.92032742500305,0.146298781037331,0.464726060628891,0.372330754995346,2.98904967308044,0.0,12.2722549438477,0.186105743050575,2.55999994277954,1.44224953651428
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,-0.0889514610171318,82.129997253418,0.25727516412735,0.0322748608887196,11.9969720840454,0.0433515720069408,0.148822367191315,0.25,0.0,0.0,0.0,43.8840026855469,0.316656291484833,147.848587036133,4.14603519439697,-1.0575,9.07211971282959,0.208636328577995,0.40824830532074,5.55325508117676,0.136718511581421,0.0,0.0,0.128116071224213,0.0,0.0,0.0,0.0,1.12999999523163,0.0
+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,-0.286281794309616,43.5200004577637,0.175606042146683,0.33905890583992,11.996711730957,0.0310302451252937,0.504258215427399,0.333333333333333,0.359042286872864,0.391287118196487,0.0,233.697387695312,0.239195823669434,467.506134033203,22.9688987731934,1.2418,9.00549793243408,0.0680282711982727,0.81649661064148,8.2209587097168,2.14869022369385,0.0758903026580811,0.353553384542465,0.666455984115601,1.22457730770111,0.0,10.8086843490601,0.0782360136508942,2.33999991416931,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,-0.126619562506676,46.3300018310547,0.324135959148407,0.148442402482033,11.9888429641724,0.147259965538979,0.592812418937683,0.4,0.0430331490933895,0.0,1.0,59.3075828552246,0.361595064401627,207.995162963867,9.70365619659424,-0.6616,16.0851898193359,0.258777588605881,0.288675129413605,6.63375473022461,0.500542044639587,0.0,0.0,0.191675037145615,0.0745356008410454,1.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,-0.119722232222557,111.059997558594,0.309771597385406,2.22471976280212,11.9989995956421,0.0791675299406052,0.980120241641998,0.15,2.94812321662903,3.5958423614502,0.0,180.724533081055,0.155511260032654,377.784271240234,26.5036907196045,3.4424,0.989319920539856,0.165305271744728,2.9243700504303,12.8143854141235,4.41410636901855,0.0486111119389534,0.230348020792007,0.327840328216553,2.95358514785767,4.0,12.1917543411255,0.0879636183381081,2.00999999046326,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-0.0869998782873154,0.0,0.208799436688423,2.37673115730286,11.9985179901123,0.156951710581779,1.69137108325958,0.15,3.64608716964722,4.33341360092163,0.0,106.383750915527,0.124397866427898,556.985656738281,11.9388628005981,6.4955,9.0042028427124,0.265073329210281,2.37293410301208,13.3603820800781,3.8926100730896,0.0555555559694767,0.262891709804535,0.181655734777451,2.88878059387207,0.0,15.6241292953491,0.095069095492363,2.45000004768372,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-0.0317894145846367,0.0,0.390500634908676,0.0,11.998706817627,6.94885884944263e-11,1.6871992691847e-10,0.0,0.0,0.0,0.0,18.8829956054688,0.398324877023697,244.913909912109,3.0264139175415,1.9352,28.6581439971924,0.589040040969849,0.577350258827209,7.83088684082031,0.0,0.0,0.0,0.0571735762059689,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0126595860347152,26.0200004577637,0.399971067905426,0.626712560653687,11.9935121536255,0.0166922993957996,0.100574187934399,0.0,0.5552698969841,0.69042432308197,0.0,83.024543762207,0.490968286991119,351.144866943359,8.50565624237061,2.2306,9.16777324676514,0.201653018593788,0.760079681873322,8.62907695770264,1.47638130187988,0.0240562614053488,0.20412415266037,0.0420913361012936,0.791878700256348,0.0,5.85380077362061,0.0652223899960518,2.00999999046326,0.0
+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,-0.0354328788816929,40.4599990844727,0.160527423024178,1.16005635261536,11.8500003814697,0.127307206392288,1.7763592004776,0.19047619047619,1.74711382389069,2.00142669677734,0.0,250.930847167969,0.266177982091904,475.164154052734,21.8641395568848,4.8286,13.334005355835,0.160849094390869,1.18284916877747,11.5337781906128,3.50291633605957,0.0555555559694767,0.262891709804535,0.112795472145081,2.50871586799622,0.0,21.1690063476562,0.0526229776442051,3.22000002861023,0.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,-0.00605560187250376,38.0499992370605,0.142763271927834,0.219416096806526,11.8500003814697,0.0692156851291656,0.620796322822571,0.3,0.255742847919464,0.218446180224419,0.0,106.968223571777,0.303148508071899,351.476593017578,11.7984838485718,0.6924,6.30349349975586,0.15732116997242,0.20412415266037,8.53838157653809,1.40083742141724,0.0320750139653683,0.0721687823534012,0.0290365051478148,0.86118358373642,0.0,4.44554471969604,0.0226804614067078,2.11999988555908,0.0
+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,-0.165794491767883,52.0099983215332,0.253870844841003,1.03717517852783,11.8500003814697,0.0105408858507872,0.110668979585171,0.0,1.38907468318939,1.59772276878357,1.0,151.707794189453,0.241165667772293,391.862274169922,14.8920698165894,1.5341,8.87864398956299,0.164234414696693,1.00306725502014,10.1422071456909,2.7032482624054,0.114389039576054,0.666987478733063,0.212104231119156,1.87449431419373,0.0,9.65257549285889,0.155846387147903,2.23000001907349,0.63245552778244
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,-0.207490846514702,82.9800033569336,,0.0,15.9933319091797,,,0.0,0.0,0.0,0.0,,,,8.66241359710693,0.428,,,2.0,6.1619930267334,0.0,0.0,0.0,0.269426554441452,0.0,2.0,0.0,0.0,0.910000026226044,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,-0.122599929571152,32.6699981689453,0.102643482387066,0.113807119429111,11.9886617660522,0.0387655980885029,0.451201587915421,0.555555555555556,0.0743570029735565,0.0525783412158489,1.0,168.009552001953,0.346268653869629,347.775909423828,18.24289894104,1.2506,15.640082359314,0.255643248558044,0.288675129413605,7.23639535903931,1.10311305522919,0.0,0.0,0.242558270692825,0.509152948856354,1.0,0.0,0.0,1.89999997615814,1.0
+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,-0.387932687997818,176.740005493164,0.174786508083344,1.31039571762085,11.9932918548584,0.118060410022736,2.8166184425354,0.517241379310345,1.58059680461884,1.68951714038849,0.0,530.175476074219,0.103633172810078,627.062622070312,46.4598655700684,2.536,1.53470468521118,0.0652237832546234,2.64185523986816,10.5796794891357,4.06349086761475,0.0,0.0,0.726246118545532,2.74918270111084,1.0,12.0357456207275,0.0,2.55999994277954,0.0
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,-0.0611044876277447,0.0,0.211383685469627,1.6759979724884,11.9985179901123,0.139778479933739,1.48657929897308,0.157894736842105,2.2754955291748,2.61753058433533,0.0,173.250076293945,0.145009070634842,613.178527832031,12.6120700836182,5.929,7.59022760391235,0.171152427792549,1.35512804985046,12.3823804855347,3.71812534332275,0.0555555559694767,0.262891709804535,0.148104220628738,2.65753102302551,0.0,17.8274536132812,0.095069095492363,2.55999994277954,0.0
+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,-0.0928479954600334,20.2299995422363,0.245154917240143,3.2610764503479,11.9985179901123,0.143044710159302,1.51497852802277,0.142857142857143,4.27517080307007,5.03488159179688,0.0,86.8379287719727,0.277961194515228,481.608062744141,11.9388628005981,5.5995,3.54637670516968,0.225426197052002,2.65470051765442,13.8308811187744,4.25868463516235,0.0555555559694767,0.25,0.276212781667709,2.78280520439148,,12.3619976043701,0.0907718539237976,2.33999991416931,0.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0916610360145569,102.690002441406,0.263679891824722,0.265360414981842,11.9989995956421,0.174427658319473,0.926070034503937,0.444444444444444,0.147634759545326,0.0991049334406853,1.0,47.4065284729004,0.328821033239365,290.715942382812,7.68003511428833,-0.1611,8.87107467651367,0.231578692793846,0.879652798175812,7.2362585067749,0.643270075321198,0.0,0.0,0.157858401536942,0.199653878808022,3.0,0.0,0.0,0.800000011920929,2.37841415405273
+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,-0.397071927785873,51.3800010681152,0.367922842502594,0.898287653923035,11.9985513687134,0.118957713246346,1.08157813549042,0.357142857142857,1.35477447509766,1.61784827709198,1.0,138.818222045898,0.222961068153381,409.435241699219,30.232105255127,1.8219,4.52097082138062,0.242115512490273,0.946923434734344,8.28582668304443,2.88193941116333,0.0433229357004166,0.174230858683586,0.477108985185623,2.16484761238098,1.0,0.0,0.0699819251894951,1.46000003814697,0.5
+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,-0.0383247584104538,,0.371186882257462,1.10366296768188,11.8500003814697,0.0365907028317451,0.415616452693939,0.0555555555555556,1.78581929206848,2.25187015533447,0.0,166.871109008789,0.323779463768005,459.930633544922,16.6248989105225,3.3966,7.08531665802002,0.132862970232964,0.969088971614838,10.4951543807983,3.11265015602112,0.136147990822792,0.731359124183655,0.0798927396535873,2.41198134422302,0.0,16.0852966308594,0.220315843820572,2.77999997138977,0.0
+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,-0.517523109912872,,0.299141585826874,0.720089793205261,,0.0806017443537712,0.799616992473602,0.3125,0.86339420080185,0.69110518693924,0.0,105.891220092773,0.162312388420105,270.699127197266,26.275276184082,1.6086,0.200780764222145,0.232512667775154,2.4018611907959,,1.92536985874176,0.0621898733079433,0.322104275226593,0.675445020198822,1.20938873291016,3.0,2.94168281555176,0.0674257501959801,1.01999998092651,0.81649661064148
+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,-0.352679580450058,116.419998168945,0.0851913169026375,1.79032766819,11.9966526031494,0.0810400992631912,1.82321226596832,0.166666666666667,2.40507578849792,3.11953163146973,0.0,239.533264160156,0.135113060474396,449.181060791016,25.2497253417969,1.8128,2.46648240089417,0.11162219196558,2.27563285827637,10.5890645980835,4.77017259597778,0.0709505453705788,0.422605067491531,0.726965606212616,3.36330151557922,2.0,17.8811626434326,0.132178902626038,2.77999997138977,0.0
+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,-0.349520891904831,63.9700012207031,0.234799459576607,1.62727224826813,11.9985160827637,0.0887331068515778,1.32890629768372,0.428571428571429,1.62129259109497,1.37304413318634,0.0,216.486083984375,0.204955026507378,500.858367919922,35.6897621154785,4.4678,2.83088994026184,0.182491928339005,2.29183745384216,9.65967178344727,3.33365607261658,0.0277777779847383,0.100592233240604,0.528229415416718,2.01282811164856,1.0,7.09485530853271,0.0252291187644005,2.45000004768372,0.0
+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,-0.372045367956161,32.6699981689453,0.293773114681244,0.199156388640404,11.8500003814697,0.0544435009360313,0.655569076538086,0.142857142857143,0.0577350258827209,0.0,1.0,181.40071105957,0.14729805290699,450.3173828125,24.3476905822754,1.669,0.490226298570633,0.0990271121263504,0.288675129413605,11.2368860244751,0.597033798694611,0.0,0.0,0.532035827636719,0.0577350258827209,2.0,4.65844440460205,0.0,1.35000002384186,2.17434787750244
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.29489141702652,0.179152488708496,11.8500003814697,2.14929567476929e-08,1.33424180148722e-07,0.125,0.174792468547821,0.119434997439384,0.0,75.0059356689453,0.20497927069664,358.068542480469,8.74565601348877,2.3296,9.71460723876953,0.130218967795372,0.20412415266037,8.29837989807129,1.03527474403381,0.0320750139653683,0.0721687823534012,0.0,0.589121699333191,0.0,3.96540641784668,0.0185185186564922,2.33999991416931,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,-0.00135040213353932,34.1399993896484,0.272218555212021,0.0,11.9999990463257,0.11072039604187,0.223235890269279,0.0,0.0,0.0,0.0,21.0059852600098,0.5,206.345825195312,4.53562116622925,0.4161,26.3144702911377,0.333176523447037,0.577350258827209,3.71501851081848,0.0,0.0,0.0,0.087612047791481,0.0,2.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,-0.326386094093323,132.679992675781,,0.638012588024139,11.9989995956421,,,0.176470588235294,0.831232190132141,0.710414528846741,0.0,,,,13.5580348968506,3.0523,,,1.03745746612549,9.89373207092285,2.43306875228882,0.107108667492867,0.474854648113251,0.50411731004715,1.69454097747803,2.0,6.43187379837036,0.114507332444191,1.46000003814697,0.338061690330505
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,-0.0077446112409234,38.0499992370605,0.262680679559708,0.0,11.9989995956421,0.104195281863213,0.352221637964249,0.333333333333333,0.0,0.0,0.0,50.0672264099121,0.465259522199631,206.761962890625,7.42565584182739,-0.5304,15.2514657974243,0.241393774747849,0.0,5.50450658798218,0.20412415266037,0.0,0.0,0.0258971359580755,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,-0.0117154391482472,52.0400009155273,0.369959205389023,0.571411728858948,11.8500003814697,0.00258109043352306,0.015774417668581,0.0,0.458181768655777,0.517970085144043,0.0,74.3505859375,0.363095372915268,316.246185302734,6.75244903564453,1.5044,7.79595613479614,0.149083182215691,0.760079681873322,8.88063430786133,1.3642612695694,0.0240562614053488,0.20412415266037,0.0609119385480881,0.679777145385742,0.0,5.85380077362061,0.0550550147891045,1.78999996185303,0.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,-0.488427400588989,27.6900005340576,0.312944024801254,0.179558381438255,11.9985628128052,0.0733686685562134,0.646281898021698,0.727272727272727,0.250215739011765,0.230193644762039,0.0,83.6575469970703,0.238945618271828,395.804473876953,19.0332775115967,1.9937,2.81042385101318,0.0990718379616737,0.20412415266037,8.30350685119629,1.495081782341,0.0,0.0,0.694509625434875,0.941751778125763,0.0,2.80488777160645,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,-0.117422834038734,56.1100006103516,0.179418817162514,0.358292639255524,11.9962921142578,0.0575695969164371,0.501185595989227,0.181818181818182,0.347525507211685,0.360471665859222,0.0,112.068870544434,0.300135612487793,303.441955566406,11.5920696258545,1.8997,9.30825138092041,0.197282612323761,0.901047587394714,8.52332019805908,1.31430613994598,0.0277777779847383,0.142258897423744,0.139927044510841,0.773613035678864,0.0,6.29469060897827,0.0416666679084301,2.00999999046326,0.0
+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,-0.0838342383503914,59.9700012207031,0.184473738074303,0.519709348678589,11.8500003814697,0.00676797889173031,0.115851409733295,0.166666666666667,0.570058226585388,0.545248508453369,0.0,188.549560546875,0.272582799196243,495.451171875,16.787691116333,3.6928,3.60972476005554,0.097555711865425,0.810617208480835,8.78825092315674,2.25419449806213,0.0561312772333622,0.236435204744339,0.239372387528419,1.37216150760651,0.0,9.66111278533936,0.0488124862313271,2.45000004768372,0.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,-0.241093024611473,9.22999954223633,0.216245055198669,0.0,11.998706817627,0.145248964428902,0.451064944267273,0.5,0.0,0.0,0.0,56.8595848083496,0.542313277721405,309.703399658203,7.12882804870605,1.3956,14.8730220794678,0.240013495087624,0.0,6.16513395309448,0.462910056114197,0.0,0.0,0.28129854798317,0.262445330619812,0.0,0.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.109142914414406,68.0100021362305,0.212473332881927,0.260300755500793,11.8500003814697,0.0406556501984596,0.292774260044098,0.2,0.250304788351059,0.180872112512589,0.0,88.8285293579102,0.258414387702942,271.577423095703,8.61044883728027,-0.3149,10.0381517410278,0.230724766850471,0.402368932962418,8.39600563049316,1.07360363006592,0.0248451996594667,0.0589255653321743,0.230345711112022,0.586622178554535,1.0,4.29827976226807,0.0124225998297334,1.67999994754791,0.0
+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,-0.140002518892288,12.4700002670288,0.214951232075691,1.40484130382538,11.9932527542114,0.0712701007723808,1.79713726043701,0.266666666666667,1.96607422828674,2.39179992675781,1.0,456.647766113281,0.212925404310226,764.865051269531,35.5990028381348,4.579,2.21937775611877,0.0467898212373257,1.35956633090973,12.8652935028076,4.7902660369873,0.0919278040528297,0.22488921880722,0.246040821075439,3.34842014312744,0.0,29.4478054046631,0.0573041327297688,4.09999990463257,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-0.109680347144604,0.0,0.284954994916916,6.56038331985474,11.998706817627,0.284953147172928,1.01574110984802,0.142857142857143,2.47959184646606,0.0,0.0,0.0,0.16666667163372,305.882202148438,2.51999998092651,3.7268,8.5507173538208,0.5,2.5,12.6744661331177,2.89285707473755,0.0,0.0,0.292480915784836,0.0,0.0,0.0,0.0,1.01999998092651,0.0
+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,-0.098772220313549,125.0,0.210209310054779,0.784009456634521,11.9989995956421,0.0740446969866753,0.794987857341766,0.176470588235294,0.959335803985596,0.891325294971466,0.0,115.802047729492,0.20823435485363,431.576751708984,15.9944839477539,2.5271,0.509039640426636,0.104883171617985,1.03745746612549,10.1661405563354,2.77505731582642,0.106834717094898,0.323895931243896,0.174915611743927,1.85767018795013,2.0,9.28654956817627,0.114541046321392,1.67999994754791,0.288675129413605
+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,-0.0140925543382764,104.080001831055,0.15821085870266,0.936467051506042,11.8500003814697,0.0354114882647991,0.500986218452454,0.0588235294117647,0.945904433727264,1.09223628044128,0.0,165.865463256836,0.201304972171783,406.454437255859,12.6648979187012,1.6824,4.2866096496582,0.0829052925109863,1.27614235877991,10.0137023925781,2.50690865516663,0.0481125228106976,0.350732952356339,0.0679397881031036,1.50863575935364,0.0,15.0080585479736,0.0796118155121803,2.33999991416931,0.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-0.09635528922081,0.0,0.381421267986298,0.0,11.9998188018799,0.225775614380836,0.479559868574142,0.0,0.0,0.0,0.0,5.68611478805542,0.36738058924675,232.009658813477,3.22320699691772,2.1425,24.4497299194336,0.710292398929596,0.577350258827209,9.64176177978516,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,-0.0755610838532448,43.3699989318848,0.391173899173737,0.347062289714813,11.9989995956421,0.0310428943485022,0.214717879891396,0.181818181818182,0.409329682588577,0.345112711191177,0.0,80.7423400878906,0.445908278226852,363.753234863281,10.8244485855103,2.1266,5.46055316925049,0.201315388083458,0.636082768440247,7.89644336700439,1.28186655044556,0.0277777779847383,0.107038088142872,0.21725906431675,0.780607521533966,2.0,4.29827976226807,0.0237628296017647,1.78999996185303,0.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,-0.089079923927784,35.25,0.378554910421371,0.291233360767365,11.9935121536255,0.0148865655064583,0.0995612218976021,0.111111111111111,0.317625373601913,0.233439296483994,0.0,85.0205001831055,0.413690388202667,303.190093994141,11.0948629379272,1.2774,5.43124055862427,0.148024991154671,0.402368932962418,7.8891978263855,1.13892531394958,0.0277777779847383,0.142258897423744,0.170042678713799,0.666426181793213,0.0,4.29827976226807,0.027377737686038,2.00999999046326,0.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,-0.110353417694569,75.3499984741211,0.199113950133324,0.364555716514587,11.996319770813,0.002224110532552,0.0186824221163988,0.181818181818182,0.320082038640976,0.260942578315735,0.0,75.1845932006836,0.259614020586014,225.505981445312,8.3836555480957,-0.6643,7.29739713668823,0.230241656303406,0.70412415266037,8.10157012939453,1.29851746559143,0.0277777779847383,0.107038088142872,0.209689497947693,0.709029912948608,1.0,7.06555128097534,0.0277777779847383,1.78999996185303,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,-0.140445277094841,0.0,0.333334237337112,0.0,11.999472618103,0.333323657512665,0.813430368900299,0.0,0.0,0.0,0.0,4.11124324798584,0.25,285.407409667969,1.67999994754791,2.5529,18.6903820037842,1.0,2.0,10.4394407272339,0.0,0.0,0.0,0.175556600093842,0.0,0.0,0.0,0.0,1.12999999523163,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.181732878088951,18.4599990844727,0.29441037774086,0.0,11.9969358444214,0.167806342244148,0.60212504863739,0.0,0.0,0.0,0.0,50.8120002746582,0.5,204.203659057617,12.5776557922363,0.0332,11.1637153625488,0.093886747956276,0.0,5.4162769317627,0.744016945362091,0.0416666679084301,0.0,0.363465756177902,0.439826399087906,0.0,0.0,0.0,1.67999994754791,0.0
+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,-0.221480742096901,,0.34433388710022,0.95694124698639,11.9966630935669,0.0531916171312332,0.785790920257568,0.0,1.20248794555664,1.29132580757141,0.0,254.398864746094,0.186586499214172,423.337982177734,27.8825531005859,3.5796,6.45623254776001,0.152121692895889,1.60959541797638,10.3780612945557,3.8482723236084,0.020833333954215,0.182469829916954,0.50238025188446,2.60223650932312,2.0,19.1938896179199,0.0410786978900433,2.89000010490417,0.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,-0.0188184101134539,52.0400009155273,0.166262373328209,1.29506874084473,11.9985237121582,0.000727261474821717,0.0095461243763566,0.0588235294117647,1.27869057655334,1.53364551067352,0.0,100.131912231445,0.264956295490265,433.977935791016,10.4520702362061,3.8248,5.32206010818481,0.10936301201582,1.27614235877991,10.3384552001953,2.98888921737671,0.0481125228106976,0.350732952356339,0.0893483683466911,1.7744802236557,0.0,15.0080585479736,0.106388509273529,2.33999991416931,0.0
+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,-0.166849657893181,53.7000007629395,0.231761917471886,1.55711317062378,11.994402885437,0.11249877512455,1.08303356170654,0.0,2.4375958442688,3.32194495201111,1.0,156.019256591797,0.225942447781563,378.118011474609,25.1641407012939,1.6035,0.479127943515778,0.143753379583359,1.09929239749908,10.248104095459,4.12279510498047,0.20159113407135,0.713029801845551,0.229020684957504,3.3086109161377,0.0,9.28120708465576,0.365496009588242,2.23000001907349,1.0
+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,0.0,0.0,0.190948888659477,1.53096485137939,11.8500003814697,1.29280650185137e-07,2.29557804232172e-06,0.0,2.2973108291626,3.02507972717285,0.0,161.486267089844,0.0701382607221603,552.595642089844,15.3048982620239,6.2994,1.22860479354858,0.0722237750887871,1.21099770069122,11.0158023834229,4.60851097106934,0.118055552244186,0.671063303947449,0.0,3.50982856750488,0.0,33.9523429870605,0.20096743106842,3.88000011444092,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-0.084744393825531,0.0,0.362164467573166,0.0,11.9998188018799,0.240105554461479,0.523782789707184,0.0,0.0,0.0,0.0,6.00764131546021,0.406662255525589,234.43798828125,4.09320688247681,2.2986,26.4916324615479,0.706184029579163,0.577350258827209,10.7978801727295,0.0,0.0,0.0,0.113729648292065,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+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,-0.0878835543990135,74.5999984741211,0.271184533834457,1.15068924427032,11.8999996185303,0.0277391280978918,0.309584677219391,0.0,1.68299055099487,2.10549235343933,0.0,117.799476623535,0.22842188179493,289.432250976562,10.6616563796997,1.8732,5.78962469100952,0.138346612453461,1.35069239139557,10.1118154525757,3.02830338478088,0.0637375190854073,0.462436646223068,0.366812855005264,2.20604062080383,2.0,16.0331611633301,0.116054050624371,2.55999994277954,0.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,-0.140805423259735,65.1800003051758,0.0828764736652374,0.0,11.9966878890991,2.30795809130768e-08,1.35002252932281e-07,0.2,0.0,0.0,0.0,59.3846397399902,0.363286316394806,149.415130615234,5.69282817840576,0.074,12.9428224563599,0.227760478854179,0.0,5.16938781738281,0.169946223497391,0.0,0.0,0.233150854706764,0.0596284791827202,0.0,0.0,0.0,1.24000000953674,0.0
+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,-0.121314816176891,30.3299999237061,0.13348962366581,1.4901270866394,11.9933195114136,0.0626068860292435,1.29235541820526,0.19047619047619,1.38528668880463,1.30079197883606,2.0,273.625152587891,0.235096111893654,577.32470703125,26.9173469543457,3.2348,6.95184850692749,0.147186368703842,1.52578341960907,10.0454006195068,3.34475517272949,0.0555555559694767,0.19245009124279,0.196440890431404,2.01914501190186,0.0,15.6241292953491,0.0526229776442051,3.0,0.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,-0.143512085080147,41.8199996948242,0.0830139592289925,0.300014048814774,11.9962491989136,0.033946804702282,0.497464776039124,0.230769230769231,0.388213247060776,0.347315818071365,0.0,148.131378173828,0.319197446107864,366.512969970703,17.4476909637451,2.6932,8.04498672485352,0.200870364904404,0.81649661064148,8.43958759307861,1.43862783908844,0.0277777779847383,0.117851130664349,0.27417328953743,0.970399975776672,0.0,6.74402570724487,0.0237628296017647,2.23000001907349,0.0
+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,-0.0549320131540298,,0.250173687934875,1.37471485137939,11.8999996185303,0.0871891006827354,0.782086968421936,0.0,2.31747794151306,2.80166482925415,0.0,148.245300292969,0.255763560533524,397.396850585938,17.7181053161621,2.4371,9.26541614532471,0.164105772972107,1.10490465164185,10.7663288116455,3.45891118049622,0.163430035114288,0.691662490367889,0.134582966566086,2.86462330818176,0.0,10.8581981658936,0.286269396543503,2.45000004768372,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,-0.126738503575325,46.3300018310547,0.221835747361183,0.117568746209145,11.988787651062,0.109383851289749,0.576922833919525,0.5,0.104964628815651,0.0304290316998959,1.0,80.738639831543,0.338021546602249,260.66943359375,11.8900699615479,-0.2715,13.9776344299316,0.241918325424194,0.288675129413605,6.94813776016235,0.61719936132431,0.0,0.0,0.191603675484657,0.310903519392014,1.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,-0.223581165075302,116.099998474121,0.130193561315536,0.427911877632141,11.9944725036621,0.0662303641438484,0.805357217788696,0.176470588235294,0.467215806245804,0.335009455680847,0.0,134.376586914062,0.185972943902016,398.968536376953,13.8336563110352,1.677,1.74248206615448,0.152077406644821,1.1969233751297,8.48798274993896,1.82003450393677,0.0665981099009514,0.385379761457443,0.384612798690796,1.13094091415405,2.0,6.47436809539795,0.0508730337023735,1.46000003814697,0.28571429848671
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0123502882197499,26.0200004577637,0.353252083063126,0.329329013824463,11.8500003814697,0.00166125281248242,0.00871487241238356,0.0,0.259733587503433,0.316126346588135,,71.1735076904297,0.51353257894516,328.130493164062,6.31924200057983,1.9222,10.7537202835083,0.210716232657433,0.577350258827209,8.33563137054443,1.12198138237,0.0277777779847383,0.16666667163372,0.0410009883344173,0.588768482208252,,5.65685415267944,0.0475345477461815,1.89999997615814,0.0
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,-0.251453310251236,131.009994506836,,1.59498012065887,11.9989995956421,,,0.227272727272727,2.07565832138062,2.1419529914856,0.0,110.283584594727,0.311814188957214,395.637847900391,21.7952766418457,1.6368,10.887020111084,0.210690677165985,2.55978560447693,12.252366065979,3.54459095001221,0.0486111119389534,0.226860836148262,0.647244513034821,2.42661547660828,3.0,11.0896501541138,0.0764097943902016,1.78999996185303,0.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,-0.109046876430511,74.0500030517578,0.0920040681958199,0.708948850631714,11.9884796142578,0.0284939520061016,0.651717007160187,0.142857142857143,0.785671353340149,0.817220211029053,0.0,227.382965087891,0.221474170684814,481.873260498047,19.3361053466797,3.1476,7.43003797531128,0.139373287558556,1.50754058361053,9.48136520385742,2.57810139656067,0.0518340393900871,0.302046418190002,0.322217762470245,1.63689124584198,1.0,12.8350505828857,0.0709469616413116,2.55999994277954,0.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,-0.0412385948002338,44.6199989318848,0.167851358652115,0.183492839336395,11.8500003814697,0.0503252185881138,0.471386760473251,0.181818181818182,0.170000374317169,0.166346549987793,0.0,96.653663635254,0.357497870922089,342.546356201172,11.5920696258545,1.9899,10.2931261062622,0.225571036338806,0.61237245798111,8.34313201904297,1.12059366703033,0.0320750139653683,0.0721687823534012,0.113381020724773,0.658139884471893,0.0,3.58146524429321,0.0160375069826841,2.00999999046326,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,-0.0503204874694347,0.0,0.152533188462257,0.0,11.9985990524292,0.085891030728817,0.413771331310272,0.4,0.0,0.0,0.0,82.4833984375,0.359306991100311,386.349609375,7.39924192428589,2.0202,26.5011253356934,0.142974570393562,0.0,7.25531339645386,0.701189160346985,0.0,0.0,0.0981695801019669,0.377964466810226,0.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.000768145197071135,34.1399993896484,0.36304759979248,0.189957499504089,11.8500003814697,1.00120615798005e-07,5.27523695836862e-07,0.111111111111111,0.16965363919735,0.12663833796978,,53.4052963256836,0.254671931266785,329.852386474609,6.72203493118286,2.118,11.4158554077148,0.254047274589539,0.5,7.38454151153564,0.967012107372284,0.0320750139653683,0.0589255653321743,0.0571355521678925,0.549710214138031,,3.04182171821594,0.0143443830311298,1.78999996185303,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.0175785459578037,20.2299995422363,0.427782446146011,0.854016959667206,11.9985628128052,4.75840367109015e-10,2.54761856055552e-09,0.0,1.26715743541718,1.17672204971313,,39.5337448120117,0.46854367852211,306.240386962891,4.53962087631226,3.3524,14.197582244873,0.286295801401138,0.952529728412628,9.41702556610107,1.77611458301544,0.020833333954215,0.222222223877907,0.150273352861404,1.35156226158142,,5.11154460906982,0.0801852867007256,1.67999994754791,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-0.0448405742645264,0.0,0.431947857141495,1.4578629732132,11.998706817627,1.33258529211311e-10,4.13544309907365e-10,0.0,0.0,0.0,0.0,2.97778916358948,0.25,261.145935058594,1.67999994754791,3.0682,16.1352195739746,0.5,0.666666686534882,9.79723739624023,1.28571426868439,0.0,0.0,0.134521722793579,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,-0.0160443913191557,20.2299995422363,0.379658401012421,0.0,11.9964618682861,0.224285319447517,0.817402720451355,0.0,0.0,0.0,0.0,76.4480514526367,0.780284762382507,252.501098632812,10.9320697784424,0.7772,32.8435592651367,0.421008199453354,2.0,6.86031246185303,0.0,0.0,0.0,0.0706992447376251,0.0,0.0,0.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,-0.172083809971809,46.5299987792969,0.130657151341438,2.33361291885376,11.9885129928589,0.0734295248985291,0.982467472553253,0.210526315789474,2.13516902923584,2.20566248893738,0.0,230.032760620117,0.224032878875732,517.322570800781,19.0188980102539,2.2551,2.21393013000488,0.198114201426506,2.87827062606812,10.2970247268677,3.6277871131897,0.363080412149429,0.611966192722321,0.428459763526917,1.9515814781189,1.0,8.66465663909912,0.332137167453766,2.33999991416931,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.147235631942749,26.2999992370605,0.32588917016983,0.0833333358168602,11.9970207214355,0.137928113341331,0.35488623380661,0.0,0.0,0.0,0.0,52.8990745544434,0.542436063289642,142.621109008789,7.24682807922363,-0.0667,18.2903900146484,0.454169511795044,0.288675129413605,5.23300647735596,0.569235920906067,0.0,0.0,0.279180258512497,0.0833333358168602,1.0,1.41421353816986,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.117957346141338,59.939998626709,0.342257887125015,0.0754441767930984,11.9989995956421,0.0662945806980133,0.244676783680916,0.0,0.0662912577390671,0.0,0.0,68.7165603637695,0.288775503635406,230.564193725586,7.21924209594727,-0.7827,16.4234256744385,0.196890890598297,0.288675129413605,6.59975957870483,0.566941738128662,0.0220970865339041,0.0,0.143685355782509,0.309359222650528,0.0,0.5,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,-0.176664143800735,45.6100006103516,0.191312089562416,1.73027491569519,11.9985313415527,0.119325868785381,1.40676820278168,0.428571428571429,2.7196581363678,2.08707451820374,1.0,142.232788085938,0.259790331125259,452.886871337891,24.6425189971924,4.2774,5.40092992782593,0.25451523065567,1.30215513706207,10.958890914917,3.46485090255737,0.0,0.0,0.270436882972717,2.50234699249268,1.0,2.78708958625793,0.0,2.00999999046326,0.0
+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,-0.270260214805603,99.0199966430664,0.293475389480591,1.56612730026245,11.8900003433228,0.112366490066051,1.69887173175812,0.181818181818182,2.05324554443359,2.3294997215271,0.0,196.181823730469,0.171673163771629,460.402862548828,25.9757251739502,1.7543,8.74163341522217,0.139542371034622,1.69999074935913,11.4962892532349,4.48858690261841,0.0535190440714359,0.348461717367172,0.461895674467087,3.10524916648865,1.0,10.0409135818481,0.141539007425308,2.23000001907349,0.0
+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,-0.188120171427727,,0.28789409995079,1.46302545070648,11.9883184432983,0.17193266749382,2.24575328826904,0.285714285714286,1.75660884380341,1.83521401882172,1.0,221.020706176758,0.254213362932205,518.588134765625,29.2665538787842,1.5062,0.781888484954834,0.0930694490671158,1.3896895647049,11.7221927642822,3.40756368637085,0.0569202154874802,0.102062076330185,0.346744775772095,2.13865041732788,0.0,8.09352588653564,0.0284601077437401,3.0,0.16666667163372
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,-0.0649667978286743,,0.283424496650696,0.254376620054245,11.9985628128052,0.0442129448056221,0.229678511619568,0.125,0.237054884433746,0.149319648742676,0.0,63.9330101013184,0.489779651165009,297.9599609375,8.29924201965332,1.8204,13.4587135314941,0.155686259269714,0.20412415266037,8.31212997436523,1.18570220470428,0.0248451996594667,0.0721687823534012,0.128436282277107,0.635264992713928,0.0,3.49413561820984,0.0175682101398706,1.89999997615814,0.0
+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,-0.209602192044258,131.570007324219,0.16755622625351,0.62237012386322,11.9989995956421,0.0623398050665855,0.761327505111694,0.285714285714286,0.679357886314392,0.499705821275711,0.0,133.334854125977,0.243494555354118,409.121551513672,16.0148620605469,1.9203,5.67237854003906,0.160020217299461,0.992799282073975,10.1447868347168,2.06448912620544,0.0748838111758232,0.232307806611061,0.306486457586288,1.3185099363327,2.0,2.22550916671753,0.0663094148039818,1.24000000953674,0.721124768257141
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,-0.0105817737057805,52.0400009155273,0.311913669109344,0.859530866146088,11.9985628128052,0.00209996174089611,0.0136364111676812,0.0,1.07965326309204,1.00505304336548,0.0,62.6484031677246,0.33808359503746,323.700836181641,6.07924222946167,2.1578,6.98012638092041,0.138910114765167,0.952529728412628,9.51022052764893,1.726802110672,0.020833333954215,0.222222223877907,0.0922358259558678,1.10784435272217,0.0,5.11154460906982,0.0713018178939819,1.67999994754791,0.0
+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,-0.192517504096031,52.3199996948242,0.120802402496338,0.562836349010468,11.8500003814697,0.0338082201778889,0.632700800895691,0.25,0.646886765956879,0.592703223228455,0.0,257.713165283203,0.202907934784889,556.411743164062,18.6121044158936,3.139,1.48509705066681,0.194654867053032,0.811611413955688,9.11202049255371,2.60123014450073,0.0598527938127518,0.203614637255669,0.295175641775131,1.63279724121094,1.0,12.5101585388184,0.0484449155628681,2.89000010490417,0.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,-0.00506223505362868,34.1399993896484,0.399849474430084,1.08164691925049,11.8500003814697,0.0437378883361816,0.373628795146942,0.0588235294117647,1.71307837963104,2.01303863525391,0.0,132.440124511719,0.1916214376688,459.908813476562,13.2812767028809,3.3698,8.81331539154053,0.196880087256432,1.04994332790375,10.2320804595947,3.05057907104492,0.148308381438255,0.563661098480225,0.0636431500315666,2.39064002037048,2.0,15.7143325805664,0.219811335206032,2.45000004768372,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-0.558658480644226,,0.194896817207336,4.84628915786743,11.9985847473145,0.0977352485060692,1.31355679035187,0.375,4.73431158065796,2.88943338394165,1.0,188.767837524414,0.206955119967461,426.647857666016,30.8576908111572,2.172,3.02943730354309,0.162674844264984,1.53326976299286,11.3674831390381,8.24663734436035,0.120451420545578,0.300349175930023,0.716129004955292,4.28214693069458,1.0,0.81649661064148,0.159559890627861,1.01999998092651,1.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0137823885306716,77.3399963378906,0.118714570999146,0.897750914096832,11.8500003814697,0.0533501319587231,0.768560945987701,0.125,1.01845073699951,1.23275125026703,0.0,152.863006591797,0.286995559930801,445.544952392578,14.078483581543,3.0022,6.12821960449219,0.117761731147766,0.98559856414795,10.9992933273315,3.01163721084595,0.0555555559694767,0.284517794847488,0.0403576269745827,2.02431726455688,0.0,12.3619976043701,0.100116394460201,2.45000004768372,0.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.579319775104523,54.5699996948242,0.224922880530357,0.290619105100632,11.8900003433228,0.0666649714112282,1.03647553920746,0.75,0.3820461332798,0.367020457983017,0.0,259.608062744141,0.186916083097458,500.948913574219,43.7025871276855,4.5446,1.39999055862427,0.299379050731659,0.926776707172394,6.56926965713501,2.61653876304626,0.0,0.0,0.550389409065247,1.3947879076004,1.0,0.0,0.0,2.23000001907349,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,-0.141916289925575,44.4799995422363,0.296808570623398,0.441986858844757,11.9967565536499,0.0332355499267578,0.225004643201828,0.0,0.569400668144226,0.627074122428894,0.0,90.3958358764648,0.354353904724121,277.593078613281,11.6196556091309,1.5382,7.12466716766357,0.340491086244583,0.622008442878723,8.57438373565674,1.79486393928528,0.0532932952046394,0.282117545604706,0.244870468974113,1.22033607959747,1.0,8.44211196899414,0.0708615332841873,2.23000001907349,0.0
+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,-0.13157656788826,77.7600021362305,0.224239602684975,0.391465961933136,11.8500003814697,1.33833850668452e-08,1.31310315509836e-07,0.153846153846154,0.371276557445526,0.387579053640366,0.0,85.685905456543,0.241906017065048,172.445190429688,9.70365619659424,-0.1391,8.86641216278076,0.191587507724762,1.08377695083618,8.88825702667236,1.4178307056427,0.0240562614053488,0.184195280075073,0.318831235170364,0.811644434928894,1.0,9.3907413482666,0.0354054644703865,2.00999999046326,0.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.111370421946049,63.189998626709,0.284557074308395,0.212132036685944,11.9985771179199,0.0656703412532806,0.276456505060196,0.0,0.224999994039536,0.0,0.0,52.0942993164062,0.413182497024536,250.952117919922,10.8192415237427,-0.3602,11.2200288772583,0.206047922372818,0.288675129413605,8.60701370239258,0.956023514270782,0.0750000029802322,0.0,0.155081227421761,0.597213566303253,0.0,1.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.232659354805946,66.2399978637695,0.442332118749619,0.110381416976452,11.9886379241943,1.51198431552757e-09,7.12661574198137e-09,0.0,0.108120687305927,0.0786290466785431,0.0,51.9996147155762,0.32166463136673,120.973403930664,7.01282787322998,-0.1122,11.4508047103882,0.249284565448761,0.577350258827209,6.41464805603027,0.628162145614624,0.0166666675359011,0.16666667163372,0.276294201612473,0.33919283747673,0.0,2.14913988113403,0.01490711979568,1.46000003814697,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,-0.00826219841837883,26.0200004577637,0.44226399064064,0.849679350852966,11.8500003814697,0.0264301598072052,0.212384715676308,0.0,1.12373566627502,1.08678770065308,0.0,110.302085876465,0.469850182533264,354.082153320312,13.5516910552979,2.194,12.4267301559448,0.193095520138741,0.952529728412628,8.74811363220215,1.73803389072418,0.020833333954215,0.222222223877907,0.0178787317126989,1.19118571281433,0.0,5.11154460906982,0.0745281279087067,2.33999991416931,0.0
+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,-0.174412310123444,44.4799995422363,0.219351261854172,0.752023577690125,11.8500003814697,0.00470120878890157,0.0934128239750862,0.2,0.850901424884796,0.858596801757812,0.0,278.022766113281,0.248343825340271,566.49365234375,21.756519317627,3.4564,5.8348536491394,0.0884008780121803,1.03025674819946,9.92890167236328,2.82867765426636,0.0518340393900871,0.286596477031708,0.316135227680206,1.76278209686279,0.0,15.9827899932861,0.0656057596206665,2.89000010490417,0.0
+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,-0.0760945007205009,60.1599998474121,0.21950888633728,1.38155233860016,11.9933423995972,0.015836488455534,0.202427715063095,0.0,1.8607474565506,2.42774963378906,0.0,123.693458557129,0.236165687441826,370.088806152344,13.2812767028809,2.3526,3.99950098991394,0.153319329023361,1.33241188526154,10.663480758667,3.35151839256287,0.0642361119389534,0.445511013269424,0.26698899269104,2.3164176940918,2.0,15.9953508377075,0.129106134176254,2.77999997138977,0.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,-0.128912687301636,37.2999992370605,0.329343497753143,0.9801744222641,11.998706817627,0.160953879356384,0.507357537746429,0.166666666666667,0.311786562204361,0.0,0.0,11.8532304763794,0.361522018909454,175.761642456055,3.31120705604553,0.1065,12.0666036605835,0.390266239643097,1.65470051765442,10.1373453140259,0.727501928806305,0.0,0.0,0.377061873674393,0.0,1.0,0.0,0.0,1.12999999523163,0.0
+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,-0.0209264773875475,75.8899993896484,0.435059100389481,1.07362878322601,11.8500003814697,0.0765166059136391,1.24064183235168,0.0833333333333333,1.43117260932922,1.76343166828156,0.0,302.106506347656,0.198703557252884,574.37841796875,17.264518737793,3.7987,7.59628868103027,0.122992366552353,1.47713649272919,12.5848503112793,3.57229280471802,0.0833333358168602,0.394337564706802,0.0644989758729935,2.43646693229675,0.0,27.5189113616943,0.087630569934845,3.22000002861023,0.0
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,-0.0558813326060772,37.2999992370605,0.2559514939785,4.51252222061157,11.8900003433228,0.189026072621346,2.10399270057678,0.0,7.44281673431396,9.95773696899414,0.0,217.762710571289,0.274389863014221,455.358428955078,29.3813819885254,3.6366,5.93887710571289,0.154402643442154,2.3372950553894,12.049786567688,7.59232664108276,0.367199093103409,1.06862235069275,0.214740142226219,6.30407047271729,1.0,21.3989067077637,0.756417214870453,3.44000005722046,0.0
+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,-0.212200790643692,294.459991455078,0.0753240883350372,3.23224592208862,11.8500003814697,0.0127919362857938,1.00388944149017,0.157894736842105,4.06293201446533,4.86144018173218,0.0,707.069458007812,0.0701452046632767,1032.44665527344,44.7465896606445,8.5472,1.49574542045593,0.0689190328121185,5.53934621810913,12.9514112472534,8.55436515808105,0.147771224379539,0.787201344966888,0.799734055995941,5.8026647567749,5.0,39.8838005065918,0.211281001567841,3.22000002861023,0.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,-0.00787768792361021,38.0499992370605,0.274969965219498,0.0,11.9989995956421,0.13913905620575,0.56994640827179,0.5,0.0,0.0,0.0,84.6709289550781,0.425365328788757,295.481475830078,9.61207008361816,-0.1403,12.1396741867065,0.2207190990448,0.0,6.13325881958008,0.394337564706802,0.0,0.0,0.0258238483220339,0.144337564706802,0.0,0.0,0.0,1.57000005245209,0.0
+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,-0.274603754281998,,0.10984942317009,1.46677803993225,11.9883060455322,0.0623300299048424,1.7552809715271,0.2,1.64263105392456,1.66931140422821,0.0,296.078216552734,0.135082826018333,462.120513916016,26.3368988037109,1.5463,4.02396774291992,0.121322743594646,2.51230525970459,11.6217594146729,4.34638118743896,0.0766792371869087,0.32819864153862,0.638088941574097,2.77875185012817,4.0,16.0254917144775,0.0830052196979523,2.33999991416931,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,-0.269063860177994,38.689998626709,0.165484383702278,0.603998422622681,11.8500003814697,0.088553436100483,0.8536576628685,0.142857142857143,0.697288453578949,0.635595858097076,0.0,125.12467956543,0.297167658805847,336.140319824219,14.7640695571899,1.6347,7.75210523605347,0.163438007235527,0.735702276229858,9.04888343811035,1.96140730381012,0.0580769516527653,0.301472395658493,0.38530245423317,1.23318195343018,0.0,9.72190475463867,0.061677772551775,2.23000001907349,0.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,-0.359446406364441,18.4599990844727,0.129985839128494,0.368390560150146,11.9985313415527,0.127073779702187,1.34512519836426,0.428571428571429,0.393802672624588,0.464634537696838,0.0,144.476058959961,0.280671060085297,465.743560791016,17.7904834747314,3.1124,5.49132394790649,0.116886273026466,0.40824830532074,8.55247211456299,2.02333879470825,0.0277777779847383,0.117851130664349,0.456876963376999,1.1988707780838,0.0,7.88308000564575,0.039283711463213,2.11999988555908,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,-0.0164020527154207,0.0,0.426797032356262,0.327326834201813,11.9985990524292,0.0698160007596016,0.261889040470123,0.0,0.0,0.0,0.0,84.9140014648438,0.491586685180664,353.682800292969,8.07244873046875,2.1489,34.2148933410645,0.290856301784515,0.40824830532074,7.406005859375,0.654653668403625,0.0,0.0,0.0280767232179642,0.0,0.0,1.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,-0.0165898129343987,0.0,0.30264338850975,0.0,11.9989070892334,0.153470501303673,0.400551557540894,0.333333333333333,0.0,0.0,0.0,48.2157020568848,0.5,314.330444335938,6.95282793045044,1.7762,40.1812171936035,0.168603703379631,0.0,8.54524803161621,1.92857146263123,0.0,0.0,0.0663592517375946,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,-0.00787866022437811,38.0499992370605,0.131029859185219,0.0,11.9989995956421,0.0657169669866562,0.498858362436295,0.666666666666667,0.0,0.0,0.0,102.089942932129,0.364396899938583,300.200927734375,13.9848976135254,0.6399,13.8554954528809,0.189083307981491,0.0,6.8876428604126,0.924667656421661,0.0,0.0,0.0258236769586802,0.477062076330185,0.0,0.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.00171384727582335,102.419998168945,0.356155902147293,2.22545623779297,11.8900003433228,0.0869758874177933,0.94075071811676,0.19047619047619,3.36472344398499,4.67701101303101,0.0,172.879776000977,0.125847011804581,562.582824707031,20.1661052703857,4.8951,4.91005277633667,0.136591956019402,3.18048405647278,11.2567577362061,3.19214963912964,0.015625,0.156742617487907,0.168144136667252,2.43341207504272,6.0,0.0,0.0600256361067295,1.78999996185303,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.499997198581696,0.0,11.8500003814697,6.43662290134017e-10,2.61154387004581e-09,0.0,0.0,0.0,,50.4386558532715,0.16666667163372,281.622711181641,6.559241771698,1.6866,2.88803458213806,0.16666667163372,0.0,6.39342927932739,0.666666686534882,0.0370370373129845,0.0,0.0,0.38490018248558,,0.0,0.0,2.11999988555908,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.46944695195361e-18,0.0,0.408920705318451,4.48108768463135,11.9985628128052,0.150421008467674,0.793833434581757,0.0,6.42127370834351,9.34938430786133,0.0,27.4161434173584,0.16666667163372,377.83935546875,9.07924175262451,3.6444,8.81879997253418,0.108260042965412,1.15470051765442,11.6940746307373,5.8567099571228,0.0370370373129845,0.222222223877907,0.298728197813034,3.38137316703796,0.0,0.0,0.251976311206818,1.46000003814697,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,-0.00993948988616467,52.0400009155273,0.324746519327164,0.526780605316162,11.9935121536255,0.014116195961833,0.097299039363861,0.0,0.428561210632324,0.475100815296173,0.0,82.6826782226562,0.377007991075516,294.887359619141,9.61207008361816,1.1594,8.09467124938965,0.154730126261711,0.760079681873322,8.23973178863525,1.30329406261444,0.0240562614053488,0.20412415266037,0.0318416431546211,0.658956468105316,0.0,5.85380077362061,0.0518340393900871,2.00999999046326,0.0
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,-0.231090471148491,54.7400016784668,0.16626650094986,1.37870669364929,11.8500003814697,0.035956833511591,0.98874568939209,0.434782608695652,1.54764199256897,1.69841468334198,0.0,395.041076660156,0.212721720337868,629.874816894531,38.8197975158691,5.3212,5.40380144119263,0.107027642428875,1.00886201858521,11.5755014419556,5.09444665908813,0.0580769516527653,0.310301214456558,0.386446088552475,3.43199157714844,1.0,11.2608127593994,0.0647992268204689,3.0,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,-0.00508630322292447,26.0200004577637,0.191417798399925,0.53222930431366,11.8500003814697,0.0987346023321152,0.924229383468628,0.0714285714285714,0.707068979740143,0.750154256820679,0.0,116.801773071289,0.363657981157303,391.156219482422,11.3652772903442,2.9358,7.11184597015381,0.149490654468536,0.538451671600342,9.94457149505615,2.04558372497559,0.0598527938127518,0.190371423959732,0.0153520172461867,1.3776113986969,0.0,11.3998241424561,0.0459639020264149,2.67000007629395,0.0
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,-0.47065606713295,191.130004882812,0.343585878610611,3.1832914352417,11.8500003814697,0.233899384737015,4.12082958221436,0.1,3.98633313179016,4.72932100296021,1.0,345.655426025391,0.0887326970696449,496.519897460938,42.9474182128906,-0.436299999999997,2.55480337142944,0.052032433450222,2.69691157341003,11.9616804122925,7.32613372802734,0.230946183204651,0.494111806154251,1.16181898117065,4.81914091110229,1.0,25.1398105621338,0.307199597358704,2.55999994277954,0.907166600227356
+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,-0.179683208465576,,,0.765248000621796,11.9989995956421,,,0.133333333333333,1.03887152671814,0.891359627246857,0.0,,,,13.7644491195679,2.2471,,,1.12200844287872,9.9207592010498,2.74217414855957,0.159856364130974,0.435857951641083,0.354995012283325,1.9956511259079,2.0,5.69378614425659,0.137766435742378,1.46000003814697,0.200000002980232
+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,-0.124755285680294,118.220001220703,0.371123760938644,7.30545854568481,11.8900003433228,0.156224504113197,2.41291880607605,0.138888888888889,11.6532392501831,16.2653503417969,0.0,368.373474121094,0.13845020532608,483.364593505859,49.0591087341309,2.73910000000001,3.27655363082886,0.0744908526539803,5.11469078063965,13.0476455688477,10.4827661514282,0.341478914022446,1.14778995513916,0.507839798927307,8.28645133972168,1.0,22.0230903625488,0.815297961235046,3.76999998092651,0.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,-0.245654344558716,35.5299987792969,0.124273076653481,1.43263149261475,11.8500003814697,0.0818069949746132,1.49089336395264,0.227272727272727,1.59116077423096,1.47534155845642,0.0,254.128189086914,0.223976761102676,580.36083984375,23.7945194244385,4.3374,1.21831333637238,0.199655324220657,2.08073353767395,9.79938983917236,3.33383083343506,0.0555555559694767,0.23848395049572,0.454747587442398,2.06583952903748,1.0,14.4015293121338,0.0706150457262993,2.89000010490417,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.302296012639999,0.0,11.789999961853,0.0152200730517507,0.0535461343824863,0.333333333333333,0.0,0.0,0.0,54.4796829223633,0.293559193611145,305.127868652344,6.559241771698,1.3584,13.8572931289673,0.181896656751633,0.0,5.9972972869873,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89999997615814,0.0
+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,-0.0666496306657791,68.2799987792969,0.225655764341354,1.39562058448792,11.8500003814697,0.0284188743680716,0.362896949052811,0.0454545454545455,2.01969695091248,2.57593584060669,0.0,116.174057006836,0.236823976039886,415.322570800781,13.0108633041382,3.2018,9.32086849212646,0.161840945482254,1.58440625667572,10.7168750762939,3.45024061203003,0.0642361119389534,0.422030478715897,0.309093177318573,2.50855207443237,4.0,15.9953508377075,0.12639494240284,2.55999994277954,0.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.340382635593414,0.38490018248558,11.8500003814697,2.32200081384804e-09,1.58825770313342e-08,0.0,0.5,0.513200223445892,0.0,74.4529190063477,0.123182572424412,365.503143310547,8.74565601348877,2.8398,1.62704885005951,0.125589475035667,0.333333343267441,8.88276863098145,1.65868926048279,0.0555555559694767,0.235702261328697,0.0,1.13290584087372,0.0,8.59655952453613,0.0641500279307365,2.55999994277954,0.0
+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,-0.104785472154617,118.220001220703,0.356869041919708,5.80818510055542,11.9884157180786,0.147880345582962,1.93197154998779,0.0344827586206897,8.88332939147949,12.9763450622559,0.0,258.553253173828,0.148823067545891,376.603210449219,31.5677967071533,-0.0698999999999971,4.81472253799438,0.0803022682666779,3.89808940887451,13.2456035614014,7.8988299369812,0.980714797973633,2.99700427055359,0.544784069061279,6.18051719665527,1.0,11.5696105957031,1.66323065757751,3.0,0.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,-0.0235660187900066,29.2600002288818,0.243318691849709,0.182574182748795,11.8900003433228,0.098058208823204,0.914187014102936,0.666666666666667,0.193649172782898,0.220386534929276,1.0,146.077743530273,0.322016716003418,381.461273193359,21.8641395568848,1.7623,4.20148992538452,0.164783552289009,0.288675129413605,8.05663394927979,1.5977611541748,0.0,0.0,0.053813599050045,0.834212124347687,0.0,0.0,0.0,2.11999988555908,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,-0.13063557446003,46.3300018310547,0.439246088266373,0.0608580633997917,11.9889097213745,0.0780635923147202,0.25951936841011,0.25,0.0,0.0,1.0,59.1413612365723,0.384911775588989,178.542663574219,7.51724195480347,-1.0517,17.4403038024902,0.275110989809036,0.40824830532074,6.00500297546387,0.166267320513725,0.0,0.0,0.195165738463402,0.0,1.0,0.0,0.0,1.35000002384186,0.0
+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,-0.0563267841935158,,0.126379355788231,0.627356469631195,11.994402885437,0.0473911799490452,0.681352257728577,0.117647058823529,0.695948123931885,0.71141517162323,0.0,190.583984375,0.212946712970734,485.051177978516,17.7181053161621,2.4918,3.67527389526367,0.127654105424881,0.89516818523407,9.29199504852295,2.52325201034546,0.0737416818737984,0.256364077329636,0.208152368664742,1.60636961460114,0.0,7.89757919311523,0.0778678804636002,2.11999988555908,0.0
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,-0.116025291383266,32.5900001525879,0.184968769550323,1.11561226844788,11.9985237121582,0.0860374122858047,1.03488314151764,0.125,1.39513182640076,1.32307195663452,0.0,149.405838012695,0.296468198299408,518.606323242188,14.1852769851685,3.7098,7.87739181518555,0.188881888985634,2.18682599067688,10.1191663742065,2.29582524299622,0.0240562614053488,0.175366476178169,0.209290400147438,1.57055389881134,0.0,7.49349641799927,0.0665826052427292,2.33999991416931,0.0
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,-0.128971055150032,75.9599990844727,0.133582964539528,0.492379188537598,11.9989995956421,0.0352100506424904,0.518016219139099,0.25,0.641410350799561,0.648192048072815,0.0,156.493453979492,0.272296249866486,424.301910400391,17.6104831695557,3.1246,6.87065315246582,0.17135551571846,1.24845516681671,8.71534633636475,1.72996127605438,0.0240562614053488,0.135508760809898,0.342639356851578,1.18237721920013,2.0,7.18844223022461,0.0313375033438206,1.89999997615814,0.25
+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,-0.168569728732109,40.5400009155273,0.141947776079178,0.743748545646667,11.9985179901123,0.0506792441010475,0.877952635288239,0.473684210526316,1.05117642879486,1.15451741218567,1.0,210.855697631836,0.216754674911499,461.967834472656,24.5489330291748,2.0432,10.7162017822266,0.169248566031456,0.945705771446228,10.3081569671631,3.20450973510742,0.0277777779847383,0.107038088142872,0.373131155967712,2.29928851127625,1.0,10.6466913223267,0.0320644564926624,2.45000004768372,0.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,-0.0244551729410887,0.0,0.316237479448318,0.269713371992111,11.9985513687134,0.0396866612136364,0.217357337474823,0.125,0.272154480218887,0.179808929562569,0.0,59.5067100524902,0.339970588684082,331.067901611328,8.07244873046875,2.4254,23.4344215393066,0.149595350027084,0.20412415266037,8.47887992858887,1.3057347536087,0.0320750139653683,0.0721687823534012,0.0492447726428509,0.745271801948547,0.0,3.96540641784668,0.0226804614067078,2.11999988555908,0.0
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,-0.167562410235405,52.0099983215332,0.319551676511765,1.256875872612,11.994384765625,0.018696304410696,0.204558968544006,0.0,1.87188005447388,2.27084279060364,1.0,130.333145141602,0.23630228638649,359.684844970703,17.078483581543,1.8425,9.03366088867188,0.160922482609749,1.21379792690277,10.481333732605,2.98564219474792,0.109435893595219,0.696713507175446,0.212462276220322,2.21493148803711,0.0,8.6147813796997,0.176788255572319,2.33999991416931,0.63245552778244
+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,-0.67102986574173,,0.41575488448143,5.65123605728149,11.9882774353027,0.146610379219055,4.2116265296936,0.0793650793650794,7.33929777145386,9.17217445373535,2.0,914.497802734375,0.0708436220884323,820.95263671875,78.5640029907227,3.79210000000001,0.809035956859589,0.0467664711177349,5.35378885269165,12.0744886398315,11.8547830581665,0.15311436355114,1.0168741941452,1.57845425605774,7.91240072250366,3.0,31.4953594207764,0.288151621818542,4.42999982833862,1.12468266487122
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,-0.10978115350008,37.2999992370605,0.324943244457245,0.437030732631683,11.998706817627,0.178690820932388,0.505135118961334,0.2,0.0,0.0,0.0,19.9181575775146,0.382776528596878,152.189483642578,3.98441410064697,-0.46,14.1604518890381,0.354477733373642,0.666666686534882,8.18281364440918,0.560031235218048,0.0,0.0,0.332954734563828,0.0,1.0,0.0,0.0,1.24000000953674,0.0
+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,-0.0219810679554939,52.0400009155273,0.153039410710335,1.29484522342682,11.9985208511353,0.0954913347959518,1.25505232810974,0.111111111111111,1.36088800430298,1.53873026371002,0.0,154.722869873047,0.249430686235428,481.651519775391,12.6384840011597,3.7486,9.19027137756348,0.102954588830471,1.35105729103088,9.86156463623047,3.19262623786926,0.0481125228106976,0.368390560150146,0.0922558382153511,2.00318169593811,0.0,15.8385400772095,0.116352938115597,2.45000004768372,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.0337235257029533,29.2600002288818,0.419718116521835,0.0,11.9989995956421,0.0832642987370491,0.276316583156586,0.0,0.0,0.0,1.0,53.5163841247559,0.515679061412811,210.272323608398,8.74565601348877,-0.5783,17.7243995666504,0.263350993394852,0.577350258827209,5.86555194854736,0.0,0.0,0.0,0.0596734099090099,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,-0.00691558886319399,24.0599994659424,0.175219491124153,0.0,11.8900003433228,0.0662746578454971,0.742870688438416,0.777777777777778,0.0,0.0,0.0,162.339904785156,0.308597147464752,404.115570068359,21.8641395568848,1.6808,0.981605052947998,0.168968960642815,0.0,7.03813600540161,1.43566012382507,0.0,0.0,0.0592663437128067,0.70710676908493,0.0,0.0,0.0,2.11999988555908,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,-0.00502963876351714,26.0200004577637,0.160456046462059,0.496011286973953,11.8500003814697,0.0309747438877821,0.339962989091873,0.0714285714285714,0.580187559127808,0.61141961812973,0.0,123.794982910156,0.366758733987808,425.05908203125,11.3652772903442,2.9358,7.75579023361206,0.150490432977676,0.622008442878723,9.53583335876465,2.01780605316162,0.0598527938127518,0.190371423959732,0.0153829231858253,1.30617260932922,0.0,11.7084808349609,0.0459639020264149,2.67000007629395,0.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-0.0496864542365074,0.0,0.258656531572342,0.595170080661774,11.998706817627,0.257633030414581,0.703867733478546,0.25,0.0,0.0,0.0,42.0071029663086,0.371445685625076,333.126373291016,4.53962087631226,2.0289,28.06858253479,0.390548408031464,0.40824830532074,8.7640151977539,1.04978132247925,0.0,0.0,0.152642473578453,0.0,0.0,1.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,-0.0322696194052696,32.6699981689453,0.376249879598618,0.182246178388596,11.8999996185303,0.147421166300774,0.758016049861908,0.111111111111111,0.207735031843185,0.182246178388596,1.0,104.76399230957,0.344212561845779,360.970062255859,14.7364835739136,1.4817,1.44971930980682,0.0949890539050102,0.20412415266037,7.42852210998535,1.69792556762695,0.0,0.0,0.058386106044054,1.13564145565033,1.0,0.0,0.0,1.78999996185303,1.0
+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,-0.201298296451569,62.0499992370605,0.231900662183762,0.721770942211151,11.8900003433228,0.084602028131485,1.58634948730469,0.409090909090909,0.714346528053284,0.695985853672028,0.0,347.291595458984,0.188812732696533,528.494506835938,32.7525901794434,4.6299,5.14057636260986,0.11564339697361,1.30341649055481,9.00277137756348,3.23043608665466,0.0240562614053488,0.164266422390938,0.370870351791382,1.99568200111389,0.0,12.0373210906982,0.0375895611941814,3.0,0.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,-0.112346433103085,6.48000001907349,0.118488356471062,1.37668943405151,11.9933195114136,0.109680101275444,2.12732744216919,0.2,1.26497995853424,1.19495368003845,2.0,268.005218505859,0.258293598890305,604.052551269531,28.0105533599854,3.4094,2.54847049713135,0.0585708767175674,1.40824830532074,9.4468011856079,3.31372451782227,0.0555555559694767,0.214076176285744,0.166427701711655,2.0595850944519,0.0,14.3116302490234,0.0641289129853249,3.10999989509583,0.0
+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,-0.485535621643066,426.420013427734,0.146587267518044,4.7367959022522,11.9989995956421,0.102928824722767,3.90302085876465,0.142857142857143,5.80765914916992,7.16057634353638,0.0,528.662902832031,0.0622641332447529,693.086853027344,54.0569686889648,5.1616,1.39019811153412,0.0515727698802948,8.81057643890381,12.9253206253052,10.2356443405151,0.125863581895828,0.937020421028137,1.35550630092621,7.05727195739746,10.0,37.7282447814941,0.275738030672073,2.11999988555908,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,-0.0332078598439693,0.0,0.220128625631332,0.0,11.9986352920532,0.0819931551814079,0.27942281961441,0.25,0.0,0.0,0.0,47.2128372192383,0.476484477519989,314.33740234375,5.21282815933228,1.9777,35.8941497802734,0.231378927826881,0.0,7.11486625671387,0.534522473812103,0.0,0.0,0.0772592276334763,0.303045749664307,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,-0.0728515684604645,0.0,0.292979866266251,1.54629719257355,11.998706817627,0.233705043792725,0.705275535583496,0.2,0.584445416927338,0.0,0.0,11.6256904602051,0.326859712600708,274.452117919922,3.86641407012939,2.5954,20.0552616119385,0.558782637119293,1.56066012382507,10.7188091278076,1.36370599269867,0.0,0.0,0.190266981720924,0.0,0.0,0.0,0.0,1.24000000953674,0.0
+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,-0.349193751811981,107.589996337891,0.290210872888565,0.543943524360657,11.9974336624146,0.0889593958854675,1.17788052558899,0.428571428571429,0.640296638011932,0.551119387149811,1.0,260.067779541016,0.14510703086853,513.565734863281,27.6799335479736,1.5092,3.21093988418579,0.167336493730545,2.66583180427551,8.80393695831299,2.70034766197205,0.0645284727215767,0.165963649749756,0.617892742156982,1.7373263835907,0.0,5.5662636756897,0.0581285208463669,1.57000005245209,1.21644043922424
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-0.00572856608778238,26.0200004577637,0.249952211976051,0.303561210632324,11.8500003814697,0.0155041143298149,0.100133143365383,0.0,0.239411175251007,0.286372244358063,,80.8897857666016,0.507396936416626,317.452758789062,9.17886257171631,1.5772,10.6401796340942,0.208197668194771,0.577350258827209,7.63714265823364,1.07735025882721,0.0277777779847383,0.16666667163372,0.0168173983693123,0.566452920436859,,5.65685415267944,0.0438152849674225,2.11999988555908,0.0
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,-0.199081853032112,53.310001373291,0.200785309076309,0.0263523142784834,11.9965486526489,0.0296545177698135,0.144801437854767,0.4,0.0186339002102613,0.0,0.0,54.0964889526367,0.34726619720459,178.278869628906,7.38203477859497,0.6393,9.70184230804443,0.298696279525757,0.40824830532074,5.55851697921753,0.194963529706001,0.0,0.0,0.231235846877098,0.0789344683289528,0.0,0.5,0.0,1.46000003814697,0.0
+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,-0.0574504658579826,43.3699989318848,0.12713785469532,0.91360330581665,11.8500003814697,0.0710405185818672,0.893922984600067,0.157894736842105,1.06673061847687,1.11805987358093,0.0,104.393249511719,0.305923640727997,522.498840332031,11.6644487380981,5.2171,3.18001055717468,0.125786408782005,1.39516818523407,9.72992134094238,2.69974112510681,0.0518340393900871,0.291233360767365,0.232480511069298,1.76791286468506,2.0,13.0106897354126,0.0881382301449776,2.11999988555908,0.0
+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,-0.218105524778366,121.839996337891,0.211302310228348,1.17085099220276,11.994384765625,0.109479211270809,1.28973150253296,0.0476190476190476,1.62696886062622,1.97110533714294,0.0,210.583755493164,0.139427900314331,453.906188964844,20.5645198822021,0.4458,2.55423736572266,0.0840854421257973,1.36557853221893,10.8326835632324,3.44855713844299,0.0801875367760658,0.40759339928627,0.331382423639297,2.51151442527771,0.0,8.4934778213501,0.118465080857277,2.00999999046326,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-0.0697282329201698,0.0,0.335639655590057,0.0,11.9994735717773,0.18836435675621,0.319816172122955,0.0,0.0,0.0,0.0,29.0736637115479,0.5,271.755065917969,3.0264139175415,1.4215,45.0043601989746,0.500762104988098,0.0,6.53172636032104,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.0867317318916321,9.22999954223633,0.273285329341888,0.61237245798111,11.8900003433228,0.235135793685913,1.06886291503906,0.2,0.20412415266037,0.0,0.0,73.6031265258789,0.77616161108017,272.369567871094,15.0344839096069,1.4313,10.3226623535156,0.123332180082798,1.56066012382507,7.49042320251465,0.61237245798111,0.0,0.0,0.168171614408493,0.0,0.0,0.0,0.0,1.89999997615814,0.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,-0.116315901279449,29.4599990844727,0.0789719149470329,0.0,11.9963550567627,0.0431816391646862,0.429908335208893,0.714285714285714,0.0,0.0,0.0,108.626243591309,0.427290380001068,286.285308837891,17.2208976745605,0.7954,13.9818878173828,0.227923065423965,0.0,6.4919810295105,0.877853214740753,0.0,0.0,0.269802421331406,0.413011431694031,0.0,0.0,0.0,1.89999997615814,0.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,-0.122599929571152,32.6699981689453,0.0804398730397224,0.113807119429111,11.9886302947998,0.034775510430336,0.48778834939003,0.6,0.0743570029735565,0.0525783412158489,1.0,167.269515991211,0.325070351362228,378.061187744141,20.4293117523193,1.6407,12.73850440979,0.239992961287498,0.288675129413605,7.39358568191528,1.35311305522919,0.0,0.0,0.242558270692825,0.699366331100464,1.0,0.0,0.0,2.00999999046326,1.0
+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,-0.178155511617661,70.5,0.223870441317558,0.945359408855438,11.9961957931519,0.0465035960078239,0.715554356575012,0.157894736842105,1.10783922672272,1.17347240447998,0.0,209.658874511719,0.222817689180374,462.673736572266,20.0033111572266,2.5352,2.96339273452759,0.0797325149178505,1.13807117938995,10.0171718597412,2.800288438797,0.0481125228106976,0.310875236988068,0.340085357427597,1.78141415119171,0.0,15.0080585479736,0.0714758932590485,2.55999994277954,0.0
+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,-0.166599407792091,53.7000007629395,0.231827914714813,1.14936113357544,11.9944229125977,0.116317361593246,1.02702808380127,0.0,1.88137233257294,2.49494576454163,1.0,167.669082641602,0.234623789787292,397.638275146484,22.977725982666,1.2951,1.4857017993927,0.149167090654373,0.894173979759216,10.0911874771118,3.7165515422821,0.219020053744316,0.648104131221771,0.229221642017365,3.01035833358765,0.0,8.9062271118164,0.315344512462616,2.11999988555908,1.0
+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,-0.228622242808342,62.6800003051758,0.224216088652611,2.3341372013092,11.9985370635986,0.176431104540825,1.49454784393311,0.117647058823529,3.6075336933136,4.68471479415894,1.0,113.436454772949,0.230439200997353,389.196624755859,16.1816558837891,2.8514,7.17953538894653,0.273214757442474,2.35380864143372,13.2399339675903,4.03246784210205,0.184332758188248,0.615596115589142,0.43500217795372,3.24216198921204,2.0,6.87156677246094,0.278502225875854,1.67999994754791,0.0
+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,-0.431308269500732,132.679992675781,,0.806065320968628,11.9974594116211,,,0.19047619047619,0.953585743904114,0.902746856212616,0.0,,,,16.0738277435303,3.9848,,,2.60760712623596,10.1799783706665,2.70586347579956,0.107108667492867,0.464041620492935,0.809455096721649,1.82236266136169,2.0,5.87101554870605,0.111772589385509,1.24000000953674,0.338061690330505
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.0672179237008095,37.2999992370605,0.215726673603058,0.0,11.9888439178467,1.53030313754243e-07,5.45330635759456e-07,0.25,0.0,0.0,0.0,71.9500198364258,0.552758157253265,177.228469848633,5.33082818984985,0.257,31.2477188110352,0.325980395078659,0.0,5.54275465011597,0.164633721113205,0.0,0.0,0.203314870595932,0.0351364202797413,1.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-0.00357348960824311,0.0,0.249012768268585,9.48432064056396,11.9985237121582,0.24203072488308,1.69628620147705,0.0,16.9049129486084,28.0790271759033,0.0,77.0006408691406,0.142608597874641,472.349945068359,11.2656564712524,5.2702,7.12050151824951,0.212239563465118,2.68646693229675,15.5414514541626,9.41585636138916,0.845332324504852,2.74808025360107,0.254131346940994,7.61427307128906,0.0,7.7707200050354,2.54049110412598,2.11999988555908,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,-0.00508630461990833,26.0200004577637,0.404950201511383,0.53222930431366,11.8500003814697,0.000889377784915268,0.00659376941621304,0.0,0.707068979740143,0.745857000350952,0.0,76.79150390625,0.427527099847794,324.825103759766,9.17886257171631,2.422,8.49940586090088,0.175745636224747,0.538451671600342,9.42484188079834,1.82336151599884,0.0518340393900871,0.27130451798439,0.0153520172461867,1.25046277046204,0.0,10.127366065979,0.0715930610895157,2.45000004768372,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,-0.0325078591704369,40.4599990844727,0.347666352987289,0.172132596373558,11.8500003814697,9.30089072426199e-09,4.80290260895799e-08,0.0,0.135756701231003,0.137870818376541,0.0,59.3002891540527,0.429665774106979,184.703002929688,6.559241771698,1.0978,15.0140552520752,0.259644895792007,0.577350258827209,6.77386045455933,0.849709272384644,0.0277777779847383,0.16666667163372,0.110546119511127,0.452632397413254,0.0,5.65685415267944,0.0248451996594667,1.89999997615814,0.0
+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,-0.201447501778603,40.6199989318848,0.1658895611763,1.39484524726868,11.9943332672119,0.108862400054932,1.41189420223236,0.0,1.99653136730194,2.58968877792358,2.0,172.103897094727,0.199459344148636,433.697509765625,17.6744842529297,2.0892,6.47562837600708,0.181211099028587,1.26256453990936,10.2324371337891,3.89605355262756,0.0909108966588974,0.549626410007477,0.355355232954025,2.86801719665527,2.0,18.7522296905518,0.164997741580009,2.77999997138977,0.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,-0.684777438640594,288.510009765625,0.179865255951881,2.86808753013611,11.9961042404175,0.105970494449139,3.14962458610535,0.63265306122449,3.33178734779358,3.65672850608826,0.0,780.039794921875,0.0690142884850502,728.848327636719,73.4192123413086,-3.49139999999999,0.0,0.0462505519390106,4.36735963821411,11.1920433044434,8.61160182952881,0.0,0.0,1.58742237091064,5.67879629135132,6.0,35.7020988464355,0.0,3.44000005722046,0.0
+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,-0.150284215807915,74.5800018310547,0.169637307524681,0.303659737110138,11.8500003814697,0.025763813406229,0.278222173452377,0.230769230769231,0.273624956607819,0.229683205485344,0.0,132.262451171875,0.274479508399963,320.065979003906,12.7768630981445,0.702799999999999,9.16918277740479,0.198022246360779,0.810617208480835,8.62838172912598,1.26175963878632,0.0248451996594667,0.0589255653321743,0.332107037305832,0.699512898921967,1.0,4.49915361404419,0.0124225998297334,1.78999996185303,0.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-0.100243918597698,88.620002746582,0.243363112211227,0.251847326755524,11.9963550567627,0.119909510016441,0.917419254779816,0.555555555555556,0.199702873826027,0.206968367099762,0.0,89.2285079956055,0.283540487289429,263.029907226562,16.7896919250488,-1.51,9.56876945495605,0.236818790435791,0.569035589694977,9.13381862640381,2.02714014053345,0.0,0.0,0.267620921134949,1.18738877773285,1.0,2.40685200691223,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,-0.0315862894058228,32.6699981689453,0.37287575006485,0.182246178388596,11.8999996185303,0.111398108303547,0.459589034318924,0.142857142857143,0.207735031843185,0.040824830532074,1.0,81.7573013305664,0.443878471851349,325.267242431641,10.3636560440063,0.7015,1.86948192119598,0.122495785355568,0.20412415266037,6.7030177116394,1.19792556762695,0.0500000007450581,0.102062076330185,0.0585289783775806,0.782087981700897,1.0,0.0,0.020412415266037,1.57000005245209,1.0
+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,-0.612041234970093,120.889999389648,0.319468259811401,5.51024580001831,11.996636390686,0.185439229011536,3.15405035018921,0.25,9.03449058532715,13.1152296066284,0.0,436.156707763672,0.120464108884335,574.325927734375,49.6230392456055,1.6927,1.68446445465088,0.0816337987780571,3.92104625701904,13.7884788513184,7.8575611114502,0.41952982544899,2.04843640327454,1.25618600845337,6.18275213241577,3.0,13.6559495925903,1.01448142528534,3.10999989509583,0.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,-0.230811432003975,66.2399978637695,0.402591437101364,0.194138810038567,11.9886379241943,1.22592347384654e-09,6.00235772196811e-09,0.0,0.152373015880585,0.134948149323463,0.0,52.9514198303223,0.271101921796799,93.4386215209961,7.12262105941772,0.0268999999999999,8.86333465576172,0.2115718126297,0.760079681873322,6.42212104797363,0.712881088256836,0.0144337564706802,0.20412415266037,0.370135307312012,0.349135011434555,0.0,1.88988161087036,0.0183653924614191,1.35000002384186,0.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0134777948260307,62.6500015258789,0.416454255580902,0.0,11.9986572265625,0.0557502135634422,0.175318822264671,0.0,0.0,0.0,0.0,34.9193534851074,0.671462893486023,219.042373657227,7.74603509902954,0.9134,23.7907848358154,0.421717315912247,0.577350258827209,7.7129545211792,0.0,0.0,0.0,0.0396737493574619,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,-0.600496709346771,54.5699996948242,0.418697834014893,0.290619105100632,11.9985628128052,0.071073979139328,0.810240924358368,0.692307692307692,0.3820461332798,0.454724550247192,0.0,134.415802001953,0.178247466683388,448.235382080078,28.5644836425781,2.8607,0.639611959457397,0.287396132946014,0.926776707172394,6.59544563293457,1.8172310590744,0.0,0.0,0.72691822052002,1.13718342781067,1.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-0.000279268540907651,0.0,0.243644326925278,0.253933906555176,11.8500003814697,0.0705824196338654,0.4426249563694,0.125,0.253933906555176,0.169289261102676,,80.0092620849609,0.139904662966728,333.645782470703,10.9320697784424,2.249,1.94471740722656,0.140554934740067,0.20412415266037,8.12963104248047,1.25107300281525,0.0320750139653683,0.0721687823534012,0.00121357454918325,0.713712811470032,,3.96540641784668,0.0226804614067078,2.33999991416931,0.0
+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,-0.0837952494621277,,0.227582350373268,1.39522325992584,11.8500003814697,0.0544984973967075,0.564368724822998,0.0,1.92890560626984,2.49486064910889,0.0,135.471725463867,0.252102106809616,387.651123046875,17.7181053161621,2.4371,8.43482303619385,0.161911249160767,1.07690334320068,10.4352607727051,3.4849259853363,0.160207107663155,0.667927622795105,0.128570348024368,2.60773539543152,0.0,10.8201303482056,0.256880134344101,2.45000004768372,0.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,-0.194807887077332,52.8199996948242,0.202133685350418,0.0816496610641479,11.9964609146118,0.0577163957059383,0.322912067174911,0.333333333333333,0.0471249334514141,0.0129099441692233,0.0,69.379508972168,0.350320219993591,184.384460449219,8.97244930267334,0.0787,13.0096454620361,0.205584391951561,0.288675129413605,6.71138143539429,0.415282636880875,0.0,0.0,0.252474099397659,0.136997327208519,0.0,1.41421353816986,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,-0.196324601769447,138.139999389648,,0.661933183670044,11.9989995956421,,,0.1875,0.826438367366791,0.70060408115387,0.0,,,,12.0112419128418,2.1201,,,1.03745746612549,9.82960891723633,2.42537569999695,0.111281804740429,0.499262422323227,0.369802713394165,1.62788236141205,2.0,5.69378614425659,0.119003258645535,1.35000002384186,0.338061690330505
+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,-0.294875830411911,82.25,0.260941922664642,1.46950852870941,11.8500003814697,0.136426642537117,1.2079039812088,0.111111111111111,2.1247763633728,1.86323297023773,,98.500015258789,0.204258933663368,298.967010498047,16.7164840698242,1.2522,6.2940616607666,0.218649342656136,1.29103946685791,11.9949417114258,2.96345019340515,0.0445750132203102,0.25716707110405,0.415953427553177,1.9982715845108,,7.5181999206543,0.0474097840487957,2.23000001907349,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.164597168564796,84.8099975585938,0.358303397893906,0.20674255490303,11.9985370635986,1.0317454668396e-09,5.37415401069552e-09,0.0,0.235394597053528,0.176258653402328,0.0,51.1740798950195,0.39274725317955,209.230728149414,9.29282760620117,0.4709,14.2384996414185,0.250124216079712,0.577350258827209,8.70703887939453,0.843632221221924,0.0166666675359011,0.16666667163372,0.217491880059242,0.508315861225128,0.0,2.14913988113403,0.0298142395913601,1.46000003814697,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,-0.041026946157217,32.6699981689453,0.351250052452087,0.0816496610641479,11.9989995956421,0.0883366838097572,0.291067391633987,0.25,0.0,0.0,1.0,68.3570709228516,0.565301597118378,290.749084472656,8.17724227905273,0.2294,4.77840852737427,0.138189539313316,0.40824830532074,5.63900327682495,0.163299322128296,0.0,0.0,0.0653609186410904,0.0,1.0,0.0,0.0,1.35000002384186,1.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,-0.0251874234527349,26.0200004577637,0.159504398703575,0.568750560283661,11.8500003814697,0.0309878531843424,0.343273162841797,0.0666666666666667,0.630112171173096,0.66829913854599,0.0,157.140441894531,0.339121103286743,450.883178710938,11.4750699996948,3.0749,7.47097969055176,0.139150008559227,0.910683631896973,9.5301446914673,2.08823871612549,0.0555555559694767,0.262891709804535,0.0788629651069641,1.31790840625763,0.0,14.0599384307861,0.0543142966926098,2.55999994277954,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.131692856550217,96.9800033569336,0.243117645382881,0.203561648726463,11.9989995956421,0.144667595624924,0.727065682411194,0.5,0.151606187224388,0.0591247007250786,1.0,71.7458801269531,0.324373096227646,216.383148193359,9.27044868469238,-0.5451,5.46876430511475,0.192047834396362,0.5,7.19338083267212,0.654852211475372,0.0,0.0,0.255220711231232,0.280117720365524,1.0,0.81649661064148,0.0,1.12999999523163,1.0
+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,-0.446674942970276,59.0800018310547,0.26944962143898,4.69099283218384,11.9984951019287,0.041100911796093,2.00947690010071,0.315789473684211,7.32278966903687,8.85549831390381,2.0,996.580444335938,0.0929680615663528,1196.47033691406,61.6755218505859,9.41330000000001,0.190628990530968,0.0808625519275665,3.38625907897949,11.9044675827026,11.5764141082764,0.354475796222687,1.0843780040741,0.884966492652893,9.00854682922363,2.0,50.0928421020508,0.58070033788681,4.98000001907349,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0146500105038285,26.0200004577637,0.412998139858246,0.621993899345398,11.9935121536255,0.0167359672486782,0.100733287632465,0.0,0.6297926902771,0.670455992221832,0.0,70.5262756347656,0.49341893196106,330.685424804688,8.50565624237061,2.2306,9.3879222869873,0.202622637152672,0.760079681873322,8.65001678466797,1.46694386005402,0.0240562614053488,0.20412415266037,0.0411603711545467,0.865769684314728,0.0,5.85380077362061,0.0652223899960518,2.00999999046326,0.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-0.120417557656765,40.4599990844727,0.294703423976898,1.19230616092682,11.998706817627,0.201271250844002,0.680162310600281,0.166666666666667,0.376418590545654,0.0,0.0,21.849235534668,0.342811048030853,191.853652954102,4.53962087631226,1.5911,6.77543163299561,0.298995167016983,1.65470051765442,10.2115564346313,0.878310084342957,0.0,0.0,0.341715097427368,0.0,0.0,0.0,0.0,1.12999999523163,0.0
+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,-0.596909403800964,54.5699996948242,0.221966147422791,1.72501111030579,11.9985313415527,0.127633392810822,1.58774089813232,0.263157894736842,1.88407516479492,2.41619873046875,0.0,140.391937255859,0.17981643974781,509.893676757812,25.7048625946045,5.6015,1.59262108802795,0.287738502025604,1.93663287162781,11.0784463882446,3.59411907196045,0.020833333954215,0.198741674423218,0.666208922863007,2.09565162658691,1.0,8.04132747650146,0.0812850072979927,1.57000005245209,0.0
+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,-0.104584738612175,105.199996948242,0.166545927524567,0.96927696466446,11.8500003814697,0.0962553918361664,1.1134375333786,0.133333333333333,1.34551644325256,1.3109050989151,0.0,146.739517211914,0.209673345088959,390.255981445312,16.2648983001709,1.6779,11.4800491333008,0.0993306338787079,0.826132595539093,10.5310735702515,3.40361046791077,0.172115340828896,0.359116762876511,0.133217498660088,2.51868653297424,0.0,9.28654956817627,0.193159401416779,1.89999997615814,0.0
+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,-0.841692209243774,0.0,0.319563120603561,4.12657165527344,11.8999996185303,0.201659843325615,4.40578079223633,0.204081632653061,6.64595460891724,9.32569599151611,1.0,574.139465332031,0.099928416311741,725.051940917969,63.8826942443848,4.3232,0.119525603950024,0.0778286159038544,2.90588569641113,11.7665977478027,10.2356986999512,0.277948379516602,1.11555051803589,1.4899822473526,8.27141380310059,2.0,35.1200637817383,0.577194035053253,3.88000011444092,0.333333343267441
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,-0.0452564880251884,44.0800018310547,0.174801290035248,0.0559016987681389,11.9963550567627,0.098692074418068,0.711886465549469,0.571428571428571,0.0395284704864025,0.0279508493840694,0.0,92.2151489257812,0.409587323665619,259.009826660156,14.21169090271,2.102,10.2531681060791,0.257579475641251,0.40824830532074,7.10289907455444,1.01713347434998,0.0,0.0,0.0949502065777779,0.542445302009583,0.0,1.80720400810242,0.0,1.89999997615814,0.0
+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,-0.198841705918312,145.570007324219,0.121399000287056,0.790458083152771,11.9962921142578,0.00378842791542411,0.0655053779482841,0.166666666666667,1.01033639907837,0.884591519832611,0.0,112.269256591797,0.233011990785599,405.787475585938,15.0844488143921,2.8374,7.53840160369873,0.157428368926048,1.44570577144623,10.5850076675415,2.48601484298706,0.0902296081185341,0.464041620492935,0.401251345872879,1.76368987560272,2.0,3.71151256561279,0.106034249067307,1.35000002384186,0.504717230796814
+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,-0.180202081799507,,0.39982533454895,5.50656652450562,11.8900003433228,0.16434046626091,2.2357234954834,0.0666666666666667,9.32795143127441,12.5017881393433,0.0,320.655517578125,0.182485312223434,522.339965820312,41.9954528808594,4.9307,2.54651761054993,0.11506749689579,4.10454368591309,12.4836111068726,8.36875534057617,0.349779695272446,0.976046919822693,0.292664676904678,7.11162328720093,0.0,18.9452610015869,0.762946903705597,3.54999995231628,0.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,-0.115917377173901,76.75,0.331128090620041,0.207906872034073,11.9966869354248,0.0712287575006485,0.295992583036423,0.333333333333333,0.0477985441684723,0.00912870932370424,1.0,41.0715370178223,0.404590845108032,173.23876953125,7.08403491973877,0.0924,12.3979816436768,0.281978189945221,0.569035589694977,6.44700574874878,0.428999245166779,0.0,0.0,0.161995515227318,0.0386698320508003,1.0,0.0,0.0,1.12999999523163,1.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,-0.0130338985472918,38.0499992370605,0.189303994178772,0.19500832259655,11.8500003814697,0.056286659091711,0.41929018497467,0.222222222222222,0.219913199543953,0.169289261102676,0.0,88.9859390258789,0.315056979656219,330.370269775391,9.61207008361816,0.6499,6.55111074447632,0.164114952087402,0.20412415266037,8.31838130950928,1.14901089668274,0.0320750139653683,0.0721687823534012,0.0308699980378151,0.713712811470032,0.0,3.96540641784668,0.0226804614067078,2.00999999046326,0.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,-0.141916289925575,44.4799995422363,0.296808570623398,0.441986858844757,11.9967565536499,0.0332355499267578,0.225004643201828,0.0,0.569400668144226,0.627074122428894,0.0,90.3958358764648,0.354353904724121,277.593078613281,11.6196556091309,1.793,7.12466716766357,0.340491086244583,0.622008442878723,8.57438373565674,1.79486393928528,0.0532932952046394,0.282117545604706,0.244870468974113,1.22033607959747,1.0,8.44211196899414,0.0708615332841873,2.23000001907349,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.0908664390444756,12.5299997329712,0.253047406673431,0.0,11.997163772583,0.128883898258209,0.23952342569828,0.0,0.0,0.0,0.0,57.5000038146973,1.0,215.068954467773,6.28882789611816,0.0166,52.2871971130371,0.187773495912552,0.0,3.97737240791321,0.0,0.0,0.0,0.181732878088951,0.0,0.0,0.0,0.0,1.57000005245209,0.0
+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,-0.0559592358767986,,0.297511577606201,1.81319415569305,11.8999996185303,0.117091961205006,1.12879943847656,0.0,2.75430274009705,3.79187703132629,0.0,182.94807434082,0.244077041745186,450.542449951172,19.9045181274414,2.7455,8.34603691101074,0.156769096851349,1.21379792690277,11.0772953033447,3.9448356628418,0.151780605316162,0.722711324691772,0.133231282234192,3.04431939125061,0.0,8.77423095703125,0.310428500175476,2.55999994277954,0.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,-0.0760016813874245,71.5999984741211,0.259203791618347,0.460541039705276,11.8500003814697,0.0154485842213035,0.116517409682274,0.0769230769230769,0.51336658000946,0.456104904413223,0.0,100.615249633789,0.310149908065796,380.728973388672,10.2284488677979,1.9943,3.93704223632812,0.146474212408066,0.833333313465118,8.202392578125,1.56345641613007,0.0573895946145058,0.301472395658493,0.161649778485298,0.991229474544525,2.0,6.89817905426025,0.0598532035946846,1.67999994754791,0.447213590145111
+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,-0.307927548885345,124.220001220703,0.11198528110981,0.511464953422546,11.8999996185303,0.013655330054462,0.195879831910133,0.166666666666667,0.549318671226501,0.385653704404831,1.0,112.427024841309,0.211434304714203,343.139587402344,13.9892416000366,0.8105,8.32158756256104,0.209901332855225,1.39516818523407,8.25598335266113,1.85359787940979,0.0809129029512405,0.523541152477264,0.577361583709717,1.13159239292145,3.0,5.89347696304321,0.0591005310416222,1.35000002384186,1.33748066425323
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.007046930026263,52.0400009155273,0.443094223737717,0.288675129413605,11.9935512542725,0.00697226822376251,0.0388473011553288,0.0,0.222222223877907,0.19245009124279,0.0,66.892707824707,0.372716456651688,275.081848144531,7.42565584182739,0.851,6.77305936813354,0.153498813509941,0.471404522657394,7.88406467437744,0.996011316776276,0.0277777779847383,0.16666667163372,0.0339698940515518,0.51089733839035,0.0,4.29827976226807,0.0320750139653683,1.89999997615814,0.0
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-0.00938520021736622,0.0,0.297850668430328,9.21094512939453,11.9985313415527,0.18585179746151,1.24235165119171,0.0,16.0753898620605,26.106128692627,0.0,37.3306007385254,0.143333062529564,441.403076171875,8.40603542327881,5.2415,9.13556671142578,0.199757322669029,2.61046195030212,15.644510269165,8.60579872131348,0.685173511505127,2.36799788475037,0.302197933197021,6.59653854370117,0.0,4.47979211807251,2.18948459625244,1.78999996185303,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0724458023905754,34.1399993896484,0.4955894947052,0.157134845852852,11.8000001907349,9.95178339735503e-09,4.32432045727182e-08,0.0,0.123928338289261,0.122796855866909,0.0,48.1937942504883,0.465003460645676,222.033111572266,6.28882789611816,0.2506,22.5789241790771,0.286902904510498,0.577350258827209,7.11116981506348,0.823732376098633,0.0277777779847383,0.16666667163372,0.250457733869553,0.439643979072571,2.0,5.65685415267944,0.0226804614067078,1.89999997615814,0.0
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,-0.246210396289825,116.180000305176,,0.611194312572479,11.9937677383423,,,0.210526315789474,0.706646740436554,0.619822919368744,0.0,,,,13.8336563110352,3.3799,,,1.34020686149597,9.94519424438477,2.12089276313782,0.0544982254505157,0.339345902204514,0.514703989028931,1.34816884994507,2.0,10.751633644104,0.0521887913346291,1.89999997615814,0.0
+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,-0.150323867797852,23.5499992370605,0.123962968587875,1.44834876060486,11.9933195114136,0.0459876954555511,0.964483261108398,0.19047619047619,1.33704519271851,1.24900186061859,2.0,261.707946777344,0.229445099830627,562.993408203125,26.7821407318115,3.0496,8.7494764328003,0.153807818889618,1.52578341960907,9.6077947616577,3.29178237915039,0.0555555559694767,0.19245009124279,0.287030309438705,1.98856115341187,1.0,15.6241292953491,0.0526229776442051,3.0,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-0.0248940158635378,0.0,0.287999719381332,0.0,11.998706817627,0.159026205539703,0.395290672779083,0.333333333333333,0.0,0.0,0.0,46.7241859436035,0.5,301.220977783203,5.21282815933228,1.464,36.4759864807129,0.198054999113083,0.0,6.81075191497803,0.642857134342194,0.0,0.0,0.0995760634541512,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+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,-0.352232396602631,115.139999389648,0.397565692663193,0.323773354291916,11.9963550567627,0.139547243714333,1.02085626125336,0.5,0.44395050406456,0.307429105043411,1.0,79.5240936279297,0.160442620515823,90.5170059204102,14.6928634643555,-6.879,4.37274694442749,0.132578030228615,1.42886900901794,8.50413036346436,1.07660162448883,0.0,0.0,0.722767889499664,0.741566359996796,3.0,4.32674884796143,0.0,1.35000002384186,0.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.0908701494336128,102.690002441406,0.228412687778473,0.220595866441727,,0.162807807326317,1.00264084339142,0.5,0.213745668530464,0.134336724877357,1.0,60.4886779785156,0.293685853481293,313.160217285156,9.8664493560791,0.229,7.81073522567749,0.211747899651527,0.705118358135223,,0.77624100446701,0.0,0.0,0.177179396152496,0.390444695949554,3.0,0.5,0.0,0.910000026226044,2.14913988113403
+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,-0.00094164244364947,0.0,0.312506079673767,1.8180285692215,11.8500003814697,0.0164131559431553,0.226673692464828,0.0,2.85303997993469,4.01821756362915,0.0,145.798431396484,0.0776126235723495,478.970855712891,17.4913120269775,5.763,1.12277364730835,0.0791637524962425,1.20700895786285,11.7756671905518,4.44310855865479,0.0920138880610466,0.520005404949188,0.0029164245352149,3.40493202209473,0.0,25.0513782501221,0.168719559907913,3.66000008583069,0.0
+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,-0.0828894302248955,,0.147857010364532,0.907746195793152,11.9989995956421,0.0942945554852486,0.954017579555511,0.125,1.20815372467041,1.13007295131683,0.0,99.2971420288086,0.259665191173553,410.157135009766,14.0348634719849,2.6541,9.83503341674805,0.173182725906372,1.12200844287872,10.4095087051392,3.11246466636658,0.152777776122093,0.260491460561752,0.160057216882706,2.25085806846619,2.0,9.28654956817627,0.131878897547722,1.78999996185303,0.16666667163372
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.00237060966901481,60.1599998474121,0.319422960281372,0.607304692268372,11.8500003814697,0.0127052590250969,0.0910610258579254,0.0909090909090909,0.487679213285446,0.521502315998077,0.0,78.5077590942383,0.415920585393906,356.043670654297,9.34165573120117,2.0086,7.6316704750061,0.176108047366142,0.971404492855072,8.2379035949707,1.47363948822021,0.0240562614053488,0.175366476178169,0.0742227435112,0.74143785238266,2.0,5.85380077362061,0.0487034358084202,1.78999996185303,0.0
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,-0.26501190662384,,0.165270552039146,1.90072429180145,11.9989995956421,0.0997967422008514,1.4371794462204,0.181818181818182,2.96248936653137,3.5044686794281,3.0,213.677307128906,0.147143453359604,481.4091796875,32.8249320983887,1.5041,3.46133518218994,0.144197314977646,2.76260161399841,11.2671213150024,4.07824754714966,0.143923744559288,0.610585689544678,0.556128084659576,3.02610349655151,3.0,7.12982368469238,0.203078404068947,2.00999999046326,0.0
+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,-0.584031879901886,54.5699996948242,0.347610801458359,4.32536792755127,11.9988422393799,0.0896399542689323,1.33085215091705,0.631578947368421,2.17406964302063,2.11522603034973,0.0,265.051422119141,0.148298472166061,701.250549316406,38.324104309082,5.6195,0.684186279773712,0.239105775952339,1.79280209541321,10.6298980712891,8.80783653259277,0.0,0.0,0.775110244750977,2.1695032119751,1.0,5.5027928352356,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,-0.420172512531281,106.620002746582,0.290617078542709,0.596261382102966,11.8500003814697,0.144254609942436,1.47418940067291,0.411764705882353,0.661472856998444,0.678584933280945,0.0,137.242950439453,0.153296291828156,283.159606933594,19.1368980407715,1.789,6.32153940200806,0.129555895924568,1.14982986450195,9.7864465713501,2.11344957351685,0.0320750139653683,0.0589255653321743,0.51091593503952,1.32482039928436,0.0,9.42196369171143,0.0185185186564922,2.00999999046326,0.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,-0.0133566269651055,38.0499992370605,0.176009446382523,0.0,11.9989995956421,0.14215911924839,0.612934350967407,0.5,0.0,0.0,0.0,85.7626495361328,0.384097784757614,300.838745117188,7.42565584182739,-0.3643,15.2946529388428,0.20003280043602,0.0,6.30200624465942,0.262188702821732,0.0,0.0,0.0308170355856419,0.0833333358168602,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,-0.0615888610482216,35.25,0.099419429898262,0.554505228996277,11.8500003814697,0.0851042419672012,1.03748369216919,0.125,0.540796756744385,0.602014720439911,0.0,134.477096557617,0.305756390094757,446.854278564453,12.6080703735352,3.7145,4.32767486572266,0.122446238994598,0.98559856414795,8.57056617736816,2.18141603469849,0.0555555559694767,0.284517794847488,0.158145248889923,1.30057799816132,0.0,12.3619976043701,0.0702150091528893,2.45000004768372,0.0
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-0.316678464412689,80.6699981689453,0.148383602499962,1.24337410926819,11.9974088668823,0.06650710105896,1.03255879878998,0.2,1.37565720081329,1.51420867443085,0.0,98.721694946289,0.168365985155106,445.881042480469,15.8114490509033,3.946,5.87851285934448,0.214147239923477,3.05568814277649,9.57289028167725,3.17750811576843,0.0481125228106976,0.276854544878006,0.671149611473083,2.01516962051392,3.0,14.4383792877197,0.0817336365580559,1.89999997615814,0.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,-0.0043382914736867,0.0,3.7904953481549e-11,0.0,11.998706817627,3.90691167594188e-17,9.86016296996603e-17,0.0,0.0,0.0,0.0,46.7898902893066,0.5,323.579528808594,0.839999973773956,1.3824,42.0889625549316,0.5,0.0,6.08241701126099,0.321428567171097,0.0,0.0,0.0173531658947468,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,-0.0544596798717976,40.4599990844727,0.351900100708008,2.5574369430542,11.9988565444946,0.260021984577179,1.22022688388824,0.5,3.27932834625244,0.0,0.0,59.8591041564941,0.367468804121017,254.347076416016,13.5120697021484,0.7472,10.0883502960205,0.195151627063751,0.70710676908493,11.2255029678345,3.6167619228363,0.0,0.0,0.238225370645523,1.89259576797485,0.0,0.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,-0.0633709132671356,38.6599998474121,0.281729429960251,0.16666667163372,11.9989995956421,0.108486473560333,0.510519742965698,0.5,0.0745356008410454,0.0304290316998959,0.0,78.551155090332,0.455862015485764,305.902008056641,11.3928632736206,1.3404,10.8792791366577,0.215010657906532,0.40824830532074,6.83800363540649,0.460573554039001,0.0,0.0,0.0988028720021248,0.179500222206116,1.0,1.0,0.0,1.57000005245209,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,-0.0277536027133465,0.0,0.423869282007217,0.283473342657089,11.9985990524292,0.101047746837139,0.377020210027695,0.25,0.0,0.0,0.0,64.131103515625,0.456997215747833,323.398895263672,8.07244873046875,1.8013,30.7813892364502,0.188508883118629,0.40824830532074,7.40600967407227,0.684365212917328,0.0,0.0,0.0495115518569946,0.0,0.0,1.0,0.0,1.78999996185303,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-0.0336287319660187,20.2299995422363,0.325477868318558,0.0,11.9989070892334,0.180222287774086,0.459471136331558,0.333333333333333,0.0,0.0,0.0,37.7021713256836,0.736854016780853,189.486236572266,6.75603485107422,0.3736,26.1050491333008,0.392007440328598,0.0,7.22680854797363,0.439155042171478,0.0,0.0,0.126469030976295,0.0,0.0,0.0,0.0,1.46000003814697,0.0
+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,-0.121664300560951,74.5999984741211,0.397490233182907,8.7282886505127,11.9985370635986,0.180723607540131,1.3337299823761,0.1,14.6585521697998,22.8885707855225,0.0,64.2089233398438,0.162827834486961,329.476196289062,8.80882835388184,0.5641,3.46395230293274,0.13060587644577,3.01980042457581,15.1798362731934,7.72673320770264,0.54183828830719,2.0444324016571,0.657990097999573,5.53736019134521,2.0,0.0,1.89923989772797,1.35000002384186,0.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.0498780941125e-05,24.0599994659424,0.200304672122002,0.27578341960907,11.8500003814697,0.145373433828354,1.45731902122498,0.2,0.304558366537094,0.280080646276474,0.0,116.627799987793,0.226301282644272,412.543731689453,13.118483543396,3.1256,2.87266802787781,0.15037402510643,0.40824830532074,8.66844177246094,1.89875328540802,0.0641500279307365,0.144337564706802,0.0307658463716507,1.18730998039246,0.0,7.16293048858643,0.0320750139653683,2.55999994277954,0.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,-0.0544534772634506,39.1599998474121,0.222288623452187,0.733114063739777,11.8500003814697,0.000581387081183493,0.00616736011579633,0.0,1.04772436618805,1.22619199752808,0.0,122.409950256348,0.336024343967438,393.751617431641,11.0948629379272,3.1682,7.49299049377441,0.135117962956429,0.894173979759216,9.73057842254639,2.40076661109924,0.110759600996971,0.648104131221771,0.132152855396271,1.74369370937347,0.0,14.3335838317871,0.144879311323166,2.55999994277954,0.0
+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,-0.212614670395851,163.25,0.157713606953621,0.906187057495117,11.9962921142578,0.135466650128365,1.51257157325745,0.470588235294118,0.80254328250885,0.765779078006744,1.0,143.527969360352,0.148254826664925,250.015655517578,20.2941055297852,-2.8439,5.02855587005615,0.0891048386693001,1.25867366790771,9.061354637146,2.09698867797852,0.0,0.0,0.748675048351288,0.978321194648743,2.0,3.96671056747437,0.0,1.24000000953674,1.41421353816986
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,-0.0824853256344795,9.22999954223633,0.312017560005188,2.32791471481323,11.9985513687134,0.02887973934412,0.207845598459244,0.0769230769230769,3.11297369003296,3.9619312286377,0.0,51.3549766540527,0.354042232036591,403.966552734375,7.29562091827393,4.9622,4.81954050064087,0.135009005665779,1.09833323955536,11.2708101272583,3.61572241783142,0.015625,0.211374327540398,0.315867394208908,2.03931617736816,0.0,0.0,0.0949643030762672,1.57000005245209,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-3.46944695195361e-18,0.0,0.499997615814209,2.77899146080017,11.9985628128052,4.21100443404043e-09,2.39395490098104e-08,0.0,3.65978360176086,4.78164720535278,0.0,16.0233001708984,0.16666667163372,384.243408203125,2.51999998092651,5.607,9.4163999557495,0.16666667163372,1.15470051765442,11.3837738037109,4.0044116973877,0.015625,0.222222223877907,0.189304560422897,2.00220584869385,0.0,0.0,0.106302507221699,1.46000003814697,0.0
+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,-0.132344529032707,98.0899963378906,0.335039108991623,1.00370490550995,11.9884653091431,0.105920746922493,1.71554851531982,0.375,1.31477117538452,1.40191173553467,0.0,278.046417236328,0.169479683041573,512.296508789062,29.9773826599121,2.4621,3.36895895004272,0.102789171040058,1.16873979568481,10.0594606399536,3.81906700134277,0.0463488511741161,0.238366767764091,0.378305703401566,2.58819675445557,1.0,13.511736869812,0.0610123760998249,2.45000004768372,0.0
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,-0.199100345373154,127.430000305176,,0.265279024839401,11.9989995956421,,,0.285714285714286,0.263820767402649,0.180461868643761,0.0,173.77604675293,0.223942279815674,411.273712158203,10.3912420272827,1.1273,4.73219537734985,0.168795615434647,1.11237239837646,7.75269746780396,1.15478324890137,0.0348563715815544,0.243120849132538,0.42872342467308,0.666757762432098,2.0,4.14186000823975,0.0299908090382814,1.24000000953674,0.365148365497589
+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,-0.186243087053299,,0.173099145293236,1.01941025257111,11.8500003814697,0.0252500735223293,0.347699671983719,0.0526315789473684,1.24023616313934,1.33216655254364,1.0,134.007781982422,0.214430093765259,371.238647460938,17.078483581543,2.0479,7.82488918304443,0.146045953035355,1.06423509120941,9.97917556762695,2.90826559066772,0.121272623538971,0.597037613391876,0.212785378098488,1.91006326675415,0.0,11.1945810317993,0.122438780963421,2.45000004768372,0.81649661064148
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,-0.0370728150010109,29.2600002288818,0.190454319119453,0.149071201682091,11.789999961853,0.0972621068358421,0.699419796466827,0.571428571428571,0.148442402482033,0.0608580633997917,1.0,106.845222473145,0.310662299394608,368.480499267578,13.118483543396,0.5341,4.98661947250366,0.159336507320404,0.288675129413605,7.91100692749023,0.727216303348541,0.0,0.0,0.0608960129320621,0.40618097782135,0.0,0.0,0.0,1.89999997615814,0.0
+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,-0.0788714662194252,60.1599998474121,0.208203718066216,1.05785858631134,11.8500003814697,0.0124397194013,0.149883106350899,0.0,1.49037802219391,1.90745329856873,0.0,119.533134460449,0.246772617101669,376.082946777344,11.0948629379272,2.0442,5.56006097793579,0.158551320433617,1.21790635585785,10.0913963317871,2.94919228553772,0.0674590393900871,0.421664476394653,0.264831691980362,2.11701822280884,2.0,17.832727432251,0.114565081894398,2.67000007629395,0.0
+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,-0.224305689334869,106.349998474121,0.215290814638138,1.23224484920502,11.8500003814697,0.0879379585385323,1.32010686397552,0.15,1.48014712333679,1.45091581344604,0.0,169.539505004883,0.196721315383911,391.907287597656,24.4208984375,2.5572,4.40337991714478,0.160878926515579,2.26496386528015,11.4853992462158,3.15368890762329,0.0422115363180637,0.309195280075073,0.347420930862427,2.12812280654907,2.0,7.8993673324585,0.0762082859873772,2.00999999046326,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,-0.149724051356316,26.2999992370605,0.15381084382534,0.0481125228106976,11.988787651062,0.0236751046031713,0.131056487560272,0.4,0.0340206921100616,0.0,0.0,76.3919906616211,0.456663727760315,271.535034179688,9.43324184417725,0.693,5.3581690788269,0.418607264757156,0.40824830532074,5.5402684211731,0.249296993017197,0.0,0.0,0.249892115592957,0.117354027926922,1.0,0.5,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,-0.0100592700764537,52.0400009155273,0.132006213068962,0.607122421264648,11.8500003814697,0.0256206505000591,0.32577183842659,0.0666666666666667,0.66037505865097,0.709639012813568,0.0,168.790954589844,0.294637829065323,462.454681396484,11.7984838485718,2.518,6.22198247909546,0.120897382497787,0.910683631896973,9.60494995117188,2.15470051765442,0.0555555559694767,0.262891709804535,0.0307658463716507,1.35113930702209,0.0,14.0599384307861,0.0598527938127518,2.55999994277954,0.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-0.0684775412082672,13.1400003433228,0.294992685317993,0.383061289787292,11.8500003814697,0.0307674221694469,0.186137229204178,0.0,0.517322719097137,0.391456961631775,,101.371284484863,0.604933142662048,366.625335693359,10.6616563796997,2.4328,19.3985137939453,0.138233885169029,0.333333343267441,8.19418430328369,1.6015739440918,0.0867033451795578,0.294627815485001,0.145050957798958,1.12212014198303,,6.6689920425415,0.0820131227374077,2.23000001907349,0.0
+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,-0.0832652896642685,48.7700004577637,0.219086036086082,1.03720450401306,11.994402885437,0.052114125341177,0.487504154443741,0.0,1.59889698028564,1.89863610267639,0.0,136.342269897461,0.264376759529114,384.357757568359,15.5316905975342,2.1287,9.31269931793213,0.169619515538216,0.894173979759216,10.1208868026733,3.10871005058289,0.167853087186813,0.648104131221771,0.129421651363373,2.41802954673767,0.0,11.6125192642212,0.238151401281357,2.33999991416931,0.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,-0.182756021618843,51.75,0.153608977794647,0.348036020994186,11.9989995956421,0.109117977321148,0.520365417003632,0.2,0.0589993596076965,0.0,0.0,75.440803527832,0.406947672367096,316.067047119141,14.9512424468994,0.6732,6.88410806655884,0.393882721662521,1.56066012382507,7.58499145507812,0.643032848834991,0.0,0.0,0.289228469133377,0.0,2.0,0.0,0.0,1.24000000953674,0.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,-0.178508445620537,21.7600002288818,0.0983234643936157,0.0481125228106976,11.9968357086182,0.0560217350721359,0.46348112821579,0.5,0.0340206921100616,0.0196418557316065,0.0,102.785423278809,0.410623252391815,322.433013916016,14.7640695571899,0.5878,4.68932771682739,0.115014210343361,0.20412415266037,6.24827432632446,0.775148153305054,0.0340206921100616,0.0721687823534012,0.36095342040062,0.379045605659485,0.0,2.14913988113403,0.0196418557316065,1.89999997615814,0.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,-0.126739531755447,46.3300018310547,0.139499962329865,0.117568746209145,11.9887399673462,0.115856111049652,0.790995061397552,0.571428571428571,0.0831336602568626,0.0742212012410164,1.0,85.8310470581055,0.317749559879303,259.921722412109,14.0764837265015,0.1186,14.6505680084229,0.227410063147545,0.288675129413605,7.1509051322937,0.905259847640991,0.0,0.0,0.191603481769562,0.3933926820755,1.0,0.0,0.0,1.67999994754791,0.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,-0.123544447124004,20.3099994659424,0.30427286028862,0.443993330001831,11.9887399673462,0.0842744931578636,0.396965622901917,0.0,0.425282508134842,0.129099443554878,1.0,63.2927017211914,0.495842397212982,227.83268737793,12.7768630981445,0.1765,21.8734741210938,0.358125895261765,0.471404522657394,7.24850797653198,1.30992031097412,0.111331805586815,0.117851130664349,0.196090131998062,0.783014297485352,1.0,1.88988161087036,0.0322748608887196,1.78999996185303,0.0
\ No newline at end of file
diff --git a/cv/data/csv/MOU_constitutional.csv b/cv/data/csv/MOU_constitutional.csv
index c1ecdc5..5571a21 100644
--- a/cv/data/csv/MOU_constitutional.csv
+++ b/cv/data/csv/MOU_constitutional.csv
@@ -1,402 +1,402 @@
-SMILES,nRotB,MLogP,AMR,nAtom,nAtomP
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.0,1.78999996185303,25.0105991363525,10.0,4.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,2.0,1.46000003814697,35.636100769043,11.0,0.0
-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%29,0.0,2.11999988555908,64.7283020019531,27.0,14.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,4.0,2.45000004768372,57.9244995117188,27.0,8.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,1.0,1.46000003814697,24.9722995758057,12.0,3.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.0,1.67999994754791,39.926700592041,17.0,10.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,2.0,2.67000007629395,71.1719970703125,29.0,7.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0,1.78999996185303,7.91300010681152,11.0,7.0
-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%29,5.0,2.33999991416931,77.7994995117188,33.0,19.0
-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%29,8.0,2.23000001907349,81.6709976196289,37.0,7.0
-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%2C1-4H3,16.0,3.66000008583069,106.09700012207,66.0,12.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.78999996185303,18.8031997680664,11.0,3.0
-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,0.0,3.66000008583069,93.4252014160156,32.0,20.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,1.89999997615814,27.3862991333008,11.0,6.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,2.23000001907349,43.0695991516113,20.0,7.0
-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%2C1H3,8.0,3.10999989509583,98.2973022460938,43.0,7.0
-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%2C1-4H3,3.0,3.54999995231628,111.438301086426,58.0,6.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,3.0,2.00999999046326,37.693000793457,25.0,0.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,1.0,1.46000003814697,16.4715003967285,7.0,2.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.0,1.12999999523163,36.3208999633789,8.0,0.0
-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%29,6.0,2.33999991416931,100.696998596191,47.0,9.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,1.35000002384186,19.1849002838135,11.0,4.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,2.23000001907349,43.0695991516113,20.0,7.0
-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%2C1-5H3,14.0,5.19999980926514,47.8146018981934,100.0,7.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.0,2.33999991416931,49.5388984680176,24.0,8.0
-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%2C17H2,0.0,2.45000004768372,86.3414001464844,26.0,17.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.0,1.89999997615814,44.6988983154297,20.0,9.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.0,1.89999997615814,8.38790035247803,17.0,9.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,3.0,1.24000000953674,28.0988006591797,17.0,5.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,2.0,1.57000005245209,31.3752994537354,24.0,5.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,1.0,2.33999991416931,37.0376014709473,20.0,2.0
-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%2918,0.0,1.24000000953674,92.3588027954102,22.0,0.0
-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%2C1H3,3.0,2.67000007629395,33.880500793457,36.0,22.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.0,2.00999999046326,45.7897987365723,20.0,10.0
-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,2.0,2.00999999046326,7.40290021896362,24.0,17.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,2.0,1.24000000953674,36.1629981994629,18.0,3.0
-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%2C3-4H2,3.0,1.67999994754791,77.7978973388672,27.0,5.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.0,1.46000003814697,29.6690998077393,11.0,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,1.35000002384186,14.2807998657227,9.0,2.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,1.46000003814697,56.1422996520996,13.0,7.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,4.0,1.89999997615814,40.8586006164551,24.0,5.0
-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%2C1-2H3,8.0,1.78999996185303,42.1492004394531,39.0,13.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.24000000953674,21.364200592041,5.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,6.0,1.89999997615814,62.7835998535156,26.0,3.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,1.24000000953674,15.1128997802734,8.0,4.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,3.0,2.23000001907349,46.1640014648438,21.0,6.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.0,1.46000003814697,55.7243003845215,29.0,5.0
-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%29,4.0,1.57000005245209,39.0854988098145,23.0,4.0
-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,1.0,1.78999996185303,127.279197692871,22.0,12.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,5.0,1.46000003814697,33.3348007202148,16.0,0.0
-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%2C1H3,7.0,1.89999997615814,38.7584991455078,35.0,11.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,1.0,1.67999994754791,8.50139999389648,14.0,9.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,1.0,1.89999997615814,38.8675994873047,16.0,8.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,7.0,2.00999999046326,41.5252990722656,29.0,3.0
-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%29,3.0,2.00999999046326,53.5410003662109,25.0,10.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,1.24000000953674,12.4054002761841,6.0,2.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0,2.00999999046326,39.2047996520996,17.0,8.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.0,1.67999994754791,69.4048004150391,20.0,11.0
-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%2C1H3,1.0,2.67000007629395,88.9273986816406,48.0,5.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,2.0,1.46000003814697,19.8181991577148,13.0,4.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,1.67999994754791,16.2707004547119,7.0,4.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.0,1.24000000953674,30.7637996673584,8.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,1.0,1.46000003814697,17.9934005737305,12.0,2.0
-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,2.0,3.22000002861023,99.7927017211914,38.0,9.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,1.0,1.89999997615814,43.4962005615234,18.0,10.0
-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%2C1H3,2.0,2.77999997138977,76.3904037475586,31.0,16.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.0,1.67999994754791,48.6542015075684,14.0,7.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,2.33999991416931,47.3516006469727,23.0,7.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,1.0,1.24000000953674,30.9638004302979,14.0,9.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,1.35000002384186,25.2621994018555,6.0,2.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,5.0,1.46000003814697,50.472599029541,24.0,0.0
-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%29,1.0,2.89000010490417,74.8607025146484,30.0,15.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,4.0,1.78999996185303,40.8679008483887,21.0,0.0
-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%29,2.0,1.35000002384186,51.6804008483887,33.0,4.0
-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%2C13-14H2,1.0,2.33999991416931,69.7819976806641,28.0,16.0
-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%29,6.0,2.33999991416931,65.0727005004883,33.0,10.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,2.0,2.33999991416931,72.8355026245117,29.0,16.0
-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,0.0,2.11999988555908,25.7005996704102,22.0,14.0
-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%2920,0.0,1.35000002384186,83.1997985839844,21.0,2.0
-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%29,13.0,3.66000008583069,128.031402587891,66.0,14.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,2.11999988555908,38.7876014709473,17.0,7.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,1.0,1.67999994754791,49.937198638916,17.0,10.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,1.89999997615814,34.1668014526367,14.0,8.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.0,1.57000005245209,11.3299999237061,18.0,11.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,3.0,1.78999996185303,44.5610008239746,20.0,11.0
-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%29,2.0,1.35000002384186,45.6244010925293,21.0,11.0
-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%29,4.0,2.23000001907349,44.3172988891602,37.0,20.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.0,1.57000005245209,23.9046993255615,15.0,3.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,3.0,2.11999988555908,49.1493988037109,23.0,10.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,2.0,2.00999999046326,42.0176010131836,24.0,5.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,2.0,2.00999999046326,50.5564002990723,21.0,8.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,3.0,2.45000004768372,64.6376037597656,25.0,15.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,1.78999996185303,42.771598815918,16.0,8.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,3.0,1.78999996185303,30.1527004241943,20.0,5.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.0,1.57000005245209,17.0060005187988,11.0,0.0
-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%2C1-4H3,7.0,3.54999995231628,105.645500183105,65.0,4.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.0,1.46000003814697,38.5666007995605,16.0,8.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.0,1.57000005245209,11.273699760437,19.0,12.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,1.0,2.00999999046326,24.5764007568359,13.0,4.0
-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%29,1.0,2.55999994277954,84.3552017211914,31.0,17.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.67999994754791,24.4801998138428,16.0,0.0
-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%2C1H3,4.0,2.67000007629395,65.4906005859375,36.0,6.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,1.12999999523163,42.2757987976074,18.0,7.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,2.0,1.67999994754791,45.0453987121582,21.0,0.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,1.0,1.67999994754791,32.7886009216309,20.0,1.0
-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%29,2.0,2.33999991416931,62.2924003601074,30.0,6.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.0,1.89999997615814,50.6747016906738,15.0,6.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.46000003814697,13.9007997512817,9.0,3.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,2.0,1.35000002384186,20.5730991363525,13.0,2.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,2.0,2.00999999046326,32.5885009765625,15.0,6.0
-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%2C1H2,0.0,2.00999999046326,76.1249008178711,27.0,2.0
-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,2.0,2.55999994277954,88.3156967163086,26.0,14.0
-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%29,7.0,2.23000001907349,74.4692993164062,38.0,13.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,1.67999994754791,15.6279001235962,10.0,0.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,3.0,2.45000004768372,51.2809982299805,23.0,7.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,5.0,1.89999997615814,36.3188018798828,20.0,2.0
-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%2C1-2H3,0.0,3.44000005722046,146.364196777344,64.0,15.0
-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%29,7.0,1.89999997615814,70.2841033935547,35.0,13.0
-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%2C1H3,5.0,2.67000007629395,90.053596496582,35.0,6.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,7.0,1.67999994754791,39.3918991088867,27.0,6.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,1.57000005245209,12.7243995666504,8.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,1.67999994754791,20.6812992095947,9.0,2.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,1.0,1.57000005245209,21.1310005187988,10.0,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.0,1.67999994754791,26.8162994384766,18.0,3.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,3.0,1.57000005245209,50.7221984863281,23.0,5.0
-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%29,5.0,2.89000010490417,32.9342002868652,38.0,12.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.57000005245209,14.7774000167847,6.0,2.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,1.57000005245209,15.6061000823975,8.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,1.57000005245209,18.589599609375,8.0,0.0
-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%2B1,4.0,2.00999999046326,64.4306030273438,32.0,6.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,2.11999988555908,38.7876014709473,17.0,7.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,1.0,1.57000005245209,25.2399997711182,11.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,2.45000004768372,69.2856979370117,27.0,15.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.0,2.11999988555908,36.029598236084,14.0,8.0
-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%2C1-3H2,2.0,1.67999994754791,80.5724029541016,26.0,2.0
-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%2C2-3H3,2.0,3.54999995231628,93.5656967163086,53.0,4.0
-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%29,2.0,1.78999996185303,45.2159996032715,21.0,7.0
-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%2C1-6H3,1.0,2.45000004768372,70.9686965942383,29.0,16.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,5.0,2.11999988555908,39.9681015014648,24.0,3.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,1.78999996185303,76.4124984741211,26.0,2.0
-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%2C1H2,0.0,1.67999994754791,78.1775970458984,24.0,2.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,2.67000007629395,61.4267997741699,22.0,13.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,2.0,2.67000007629395,70.3940963745117,26.0,7.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,2.89000010490417,106.569602966309,62.0,5.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,2.0,1.57000005245209,27.4659996032715,15.0,5.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,1.78999996185303,16.86669921875,13.0,0.0
-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%2C1H3,5.0,3.10999989509583,95.2453002929688,43.0,18.0
-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%29,4.0,2.23000001907349,113.425003051758,45.0,27.0
-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%29,3.0,1.35000002384186,43.4147987365723,27.0,3.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,3.0,2.33999991416931,52.488899230957,24.0,7.0
-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%29,6.0,2.33999991416931,68.1613006591797,35.0,9.0
-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%2C1-2H3,13.0,3.0,93.1712036132812,54.0,8.0
-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%2C1-4H3,19.0,3.44000005722046,92.5029983520508,68.0,3.0
-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%2C1-2H3,1.0,2.77999997138977,75.1350021362305,32.0,14.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.0,1.78999996185303,26.3542995452881,15.0,5.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,1.89999997615814,40.3881988525391,12.0,6.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,3.0,1.67999994754791,25.0181999206543,18.0,2.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.0,1.78999996185303,8.89589977264404,13.0,5.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,1.35000002384186,88.0130996704102,22.0,0.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,4.0,1.57000005245209,31.6991004943848,15.0,0.0
-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%2C1H3,1.0,2.77999997138977,90.2273025512695,36.0,18.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,1.0,1.67999994754791,8.50139999389648,14.0,9.0
-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%29,2.0,2.67000007629395,78.5282974243164,31.0,6.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,2.33999991416931,56.2523994445801,22.0,12.0
-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%29,4.0,1.35000002384186,25.4272003173828,23.0,17.0
-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%29,4.0,1.78999996185303,62.8157997131348,35.0,5.0
-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%29,3.0,2.11999988555908,58.6713981628418,28.0,11.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,1.78999996185303,39.6609001159668,17.0,9.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,1.89999997615814,38.6888008117676,16.0,9.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.0,2.33999991416931,50.7649993896484,22.0,8.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,5.0,2.89000010490417,90.8908004760742,38.0,13.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,2.45000004768372,52.7025985717773,20.0,11.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.0,2.23000001907349,39.464900970459,17.0,6.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.57000005245209,10.1890001296997,6.0,2.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.0,3.0,72.6567001342773,40.0,7.0
-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,7.0,2.11999988555908,89.127700805664,43.0,11.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,5.0,2.23000001907349,35.0635986328125,27.0,0.0
-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%29,2.0,2.55999994277954,81.4896011352539,40.0,8.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,1.0,1.12999999523163,16.2616004943848,10.0,5.0
-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%2C5-8H2,6.0,2.33999991416931,61.7322006225586,30.0,8.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,2.0,1.46000003814697,24.0685005187988,14.0,4.0
-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%29,3.0,2.00999999046326,77.581901550293,32.0,17.0
-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,3.0,2.45000004768372,93.4157028198242,28.0,6.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,1.46000003814697,20.460599899292,6.0,2.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,2.00999999046326,43.5037994384766,17.0,7.0
-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%2C1-2H3,4.0,3.22000002861023,91.2618026733398,40.0,16.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,3.0,2.11999988555908,47.4837989807129,22.0,6.0
-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%29,0.0,2.23000001907349,62.4096984863281,25.0,14.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.910000026226044,13.1971998214722,7.0,5.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,5.0,1.89999997615814,38.3126983642578,24.0,5.0
-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%29,15.0,2.55999994277954,106.290199279785,68.0,4.0
-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,3.0,2.55999994277954,87.8585968017578,28.0,6.0
-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,3.0,2.33999991416931,94.7104034423828,29.0,6.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,0.800000011920929,14.2807998657227,15.0,9.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,5.0,1.46000003814697,55.7243003845215,29.0,5.0
-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%2C1H3,1.0,2.77999997138977,74.5651016235352,30.0,14.0
-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%29,5.0,1.01999998092651,33.9707984924316,27.0,8.0
-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%29,5.0,2.77999997138977,107.690498352051,46.0,13.0
-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%2C1-4H3,31.0,3.44000005722046,161.808502197266,109.0,3.0
-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%29,3.0,1.35000002384186,19.2740001678467,25.0,8.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.0,2.33999991416931,39.8829002380371,16.0,8.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,1.24000000953674,8.30230045318604,7.0,2.0
-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%29,3.0,1.46000003814697,22.1271991729736,21.0,16.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,1.0,1.46000003814697,18.5746002197266,12.0,2.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,1.78999996185303,42.771598815918,16.0,8.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,8.0,1.46000003814697,48.6879005432129,23.0,0.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,2.0,2.00999999046326,45.5429992675781,21.0,10.0
-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%2C1H3,3.0,2.45000004768372,70.7602996826172,30.0,16.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,2.0,1.35000002384186,22.2912998199463,9.0,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.0,1.67999994754791,38.8917999267578,17.0,10.0
-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%2C1-3H3,8.0,4.09999990463257,43.5638008117676,57.0,21.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.0,1.01999998092651,41.8779983520508,8.0,0.0
-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%29,3.0,1.67999994754791,19.2633991241455,28.0,9.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.0,2.33999991416931,73.6706008911133,30.0,16.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,1.24000000953674,24.172700881958,5.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.0,1.78999996185303,10.2016000747681,18.0,10.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.0,2.00999999046326,41.1491012573242,18.0,8.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,2.0,1.78999996185303,44.8667984008789,19.0,11.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,1.12999999523163,26.8490009307861,5.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,1.67999994754791,22.0869998931885,14.0,0.0
-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%2C1H3,0.0,2.89000010490417,85.2645034790039,45.0,13.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.0,2.33999991416931,76.0034027099609,26.0,14.0
-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%29,0.0,2.23000001907349,52.7211990356445,35.0,3.0
-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,0.0,3.88000011444092,103.743797302246,36.0,22.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,1.24000000953674,26.9811992645264,5.0,0.0
-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,0.0,2.55999994277954,70.934196472168,26.0,18.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,1.0,1.24000000953674,19.657600402832,10.0,6.0
-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%2C1-4H3,4.0,3.0,93.3126983642578,41.0,16.0
-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%29,3.0,2.23000001907349,55.1216011047363,26.0,10.0
-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%29,0.0,2.45000004768372,61.1085014343262,30.0,7.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,3.0,1.57000005245209,27.6005001068115,17.0,4.0
-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%29,3.0,1.46000003814697,31.3509006500244,24.0,10.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,1.89999997615814,39.2218017578125,14.0,7.0
-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%29,5.0,1.78999996185303,33.6077995300293,32.0,14.0
-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%29,3.0,2.55999994277954,83.5300979614258,35.0,18.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,2.0,2.00999999046326,47.4842987060547,21.0,10.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,2.0,1.67999994754791,30.9741992950439,12.0,2.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.0,1.78999996185303,2.88579988479614,14.0,9.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,1.67999994754791,46.7098999023438,13.0,7.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,1.24000000953674,30.9454002380371,6.0,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,1.78999996185303,22.0650997161865,15.0,0.0
-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%29,4.0,2.33999991416931,73.4293975830078,32.0,7.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,1.57000005245209,15.5530996322632,9.0,3.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,1.24000000953674,18.7336006164551,12.0,5.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,6.0,2.00999999046326,70.0038986206055,32.0,3.0
-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%29,4.0,2.23000001907349,87.6377029418945,39.0,9.0
-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%2C1-3H3,6.0,3.0,89.5445022583008,42.0,6.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,1.89999997615814,36.4939994812012,14.0,6.0
-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%29,4.0,1.24000000953674,31.4605007171631,23.0,12.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.0,1.67999994754791,47.4878005981445,16.0,8.0
-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%2C17H2,5.0,2.89000010490417,84.3436965942383,34.0,10.0
-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%2C4-5H2,1.0,2.45000004768372,12.6166000366211,26.0,9.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,6.0,1.01999998092651,70.3099975585938,29.0,4.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,2.45000004768372,75.4600982666016,27.0,7.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,12.0,2.23000001907349,60.3110008239746,44.0,5.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,2.23000001907349,44.7696990966797,19.0,9.0
-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%29,2.0,2.00999999046326,50.4095001220703,21.0,13.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,1.46000003814697,26.6289005279541,12.0,3.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,4.0,1.24000000953674,29.7943992614746,17.0,3.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,2.33999991416931,47.3516006469727,23.0,7.0
-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%2C1-2H3,4.0,2.89000010490417,86.6268005371094,36.0,17.0
-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%2C1H3,0.0,2.77999997138977,75.5550003051758,29.0,17.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,1.0,1.12999999523163,28.1583003997803,8.0,3.0
-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%2C21-22H2,6.0,1.01999998092651,70.3099975585938,29.0,4.0
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,0.0,3.44000005722046,85.42919921875,48.0,2.0
-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%29,9.0,3.22000002861023,203.248397827148,79.0,52.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,4.0,2.89000010490417,86.6268005371094,36.0,17.0
-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%29,6.0,2.33999991416931,108.446899414062,42.0,28.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.0,2.23000001907349,51.972900390625,23.0,8.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,6.0,2.11999988555908,61.850399017334,26.0,6.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,1.78999996185303,24.7329006195068,12.0,2.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.0,1.46000003814697,26.6226005554199,8.0,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,4.0,1.78999996185303,27.9298000335693,21.0,2.0
-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%2Fh1-5H3,4.0,1.78999996185303,38.7883987426758,36.0,15.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,2.11999988555908,30.9557991027832,12.0,6.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,1.46000003814697,54.0810012817383,18.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,2.00999999046326,42.3373985290527,19.0,8.0
-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%2C1-2H3,10.0,3.0,87.2708969116211,50.0,8.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,1.0,2.67000007629395,63.0211982727051,24.0,13.0
-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%29,4.0,2.55999994277954,138.330795288086,69.0,6.0
-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%29,2.0,1.46000003814697,29.1082000732422,21.0,8.0
-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%2C1-5H3,5.0,3.76999998092651,124.11319732666,77.0,4.0
-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%2C1-3H3,5.0,2.89000010490417,90.8908004760742,38.0,13.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.0,1.89999997615814,20.2943992614746,10.0,4.0
-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%2C1H3,1.0,2.55999994277954,19.0799007415771,29.0,19.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,2.55999994277954,49.1528015136719,18.0,10.0
-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%2C1-4H3,1.0,3.0,94.7273025512695,54.0,4.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,6.0,2.11999988555908,41.0503005981445,30.0,2.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,1.0,1.35000002384186,19.7747001647949,11.0,4.0
-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%29,2.0,2.11999988555908,57.1469993591309,31.0,8.0
-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%29,2.0,2.33999991416931,69.1766967773438,27.0,9.0
-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%29,4.0,1.89999997615814,28.3962001800537,28.0,13.0
-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%29,9.0,2.45000004768372,81.5868988037109,38.0,7.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.0,2.11999988555908,40.0634994506836,15.0,6.0
-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%29,0.0,2.33999991416931,66.6917037963867,28.0,14.0
-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%29,5.0,4.42999982833862,222.723495483398,117.0,26.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,1.0,1.24000000953674,22.619499206543,8.0,3.0
-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%2C16-17H2,2.0,2.45000004768372,80.6044006347656,29.0,7.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,1.46000003814697,19.5755004882812,12.0,2.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,7.0,2.11999988555908,39.4682006835938,30.0,2.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,1.0,2.67000007629395,63.0211982727051,24.0,13.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,3.0,2.89000010490417,103.52619934082,56.0,7.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,1.0,1.78999996185303,29.7278995513916,21.0,3.0
-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%29,9.0,3.0,90.397102355957,49.0,8.0
-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%2C1-4H3,4.0,3.10999989509583,91.3106002807617,41.0,7.0
-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%29,9.0,2.11999988555908,217.592407226562,82.0,58.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,1.0,1.57000005245209,25.2765998840332,9.0,2.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.0,1.24000000953674,31.2667999267578,8.0,0.0
-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%29,9.0,1.57000005245209,64.0654983520508,40.0,7.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,2.11999988555908,38.7876014709473,17.0,7.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,2.0,1.46000003814697,19.2166004180908,11.0,6.0
-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,3.0,2.00999999046326,78.3058013916016,33.0,17.0
-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%29,1.0,2.00999999046326,70.2317962646484,36.0,6.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,2.23000001907349,83.5009002685547,39.0,13.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.0,1.89999997615814,26.8162994384766,18.0,0.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,5.0,1.89999997615814,30.042200088501,22.0,0.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,6.0,2.00999999046326,41.2243003845215,27.0,5.0
-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%2C1-2H3,3.0,2.55999994277954,79.8580017089844,34.0,16.0
-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%29,0.0,2.11999988555908,45.557300567627,32.0,3.0
-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%2C3-4H2,2.0,1.67999994754791,68.1818008422852,24.0,5.0
-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%29,4.0,1.24000000953674,27.209400177002,24.0,16.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,1.0,1.57000005245209,18.0569000244141,9.0,5.0
-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%2C3H2,0.0,2.11999988555908,78.0286026000977,26.0,2.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,9.0,2.33999991416931,214.381393432617,80.0,56.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,1.89999997615814,34.1668014526367,14.0,8.0
-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%2C9-10H2,0.0,2.77999997138977,81.3386001586914,32.0,18.0
-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%29,31.0,3.44000005722046,161.808502197266,109.0,3.0
-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%29,3.0,1.78999996185303,47.5084991455078,22.0,12.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,5.0,1.67999994754791,40.1720008850098,23.0,3.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.0,1.57000005245209,23.9046993255615,15.0,3.0
-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%2C1-6H3,9.0,3.10999989509583,113.26969909668,67.0,3.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0,1.35000002384186,26.5935001373291,12.0,8.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.46000003814697,20.3145999908447,9.0,2.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,9.0,1.24000000953674,56.1287002563477,26.0,5.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.0,2.33999991416931,40.0862007141113,18.0,6.0
-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%29,0.0,2.45000004768372,61.2617988586426,30.0,7.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,2.0,1.57000005245209,25.4099998474121,14.0,5.0
-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%29,3.0,1.35000002384186,20.8824996948242,21.0,15.0
-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%29,2.0,2.23000001907349,64.2021026611328,29.0,8.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,1.46000003814697,32.684398651123,12.0,7.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,1.0,1.35000002384186,20.050500869751,11.0,3.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,1.0,2.55999994277954,63.148998260498,24.0,13.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,4.0,1.12999999523163,29.1236000061035,16.0,6.0
-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%2C1H3,18.0,4.98000001907349,224.199295043945,98.0,13.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0,2.00999999046326,43.5037994384766,17.0,7.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.0,1.12999999523163,29.2457008361816,10.0,0.0
-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%2C1-2H3,5.0,1.57000005245209,80.5628967285156,28.0,13.0
-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%29,2.0,1.89999997615814,64.4610977172852,28.0,7.0
-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%2C1-6H3,10.0,3.88000011444092,164.028198242188,86.0,12.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,4.0,1.89999997615814,27.6590995788574,21.0,3.0
-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%29,3.0,1.35000002384186,26.1991996765137,24.0,16.0
-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%29,2.0,3.54999995231628,105.400901794434,63.0,5.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,4.0,2.23000001907349,113.349899291992,45.0,27.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,2.0,2.00999999046326,43.0320014953613,19.0,6.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,2.23000001907349,44.7696990966797,19.0,9.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.57000005245209,11.0434999465942,7.0,0.0
-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%29,0.0,2.55999994277954,65.9133987426758,33.0,7.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.0,1.67999994754791,2.88579988479614,19.0,11.0
-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%29,3.0,1.35000002384186,32.3368988037109,23.0,16.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,1.89999997615814,38.0554008483887,16.0,8.0
-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,0.0,1.78999996185303,75.8010025024414,22.0,2.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,1.89999997615814,31.0287990570068,12.0,8.0
-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%29,4.0,1.89999997615814,23.6989002227783,26.0,18.0
-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%2C1-4H3,4.0,3.0,92.0556030273438,40.0,16.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.0,1.46000003814697,20.6555995941162,8.0,0.0
-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%29,6.0,1.35000002384186,38.2419013977051,22.0,3.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,0.910000026226044,30.2331008911133,18.0,9.0
-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%2C1-2H3,0.0,3.66000008583069,94.1108016967773,36.0,18.0
-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%29,2.0,1.78999996185303,27.4890995025635,24.0,9.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.0,1.78999996185303,12.6099996566772,19.0,10.0
-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%29,4.0,2.00999999046326,82.6871032714844,40.0,10.0
-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%2C1-6H2,12.0,1.24000000953674,101.070198059082,35.0,5.0
-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%29,7.0,2.00999999046326,61.6183013916016,31.0,6.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,2.0,1.57000005245209,23.4435005187988,13.0,2.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,2.0,2.45000004768372,70.4521026611328,25.0,14.0
-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%29,5.0,1.89999997615814,39.0512008666992,31.0,19.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,1.46000003814697,20.1837997436523,4.0,2.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,4.0,1.57000005245209,43.7966995239258,19.0,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,3.0,1.57000005245209,25.7915000915527,16.0,3.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,1.0,1.78999996185303,24.7569999694824,12.0,2.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,1.46000003814697,20.5881004333496,9.0,0.0
-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%29,2.0,1.35000002384186,71.7750015258789,23.0,3.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,3.0,2.55999994277954,67.1669998168945,26.0,14.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0,2.55999994277954,63.2957000732422,23.0,14.0
-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%29,8.0,1.24000000953674,57.6123008728027,33.0,6.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.0,1.57000005245209,61.1803016662598,16.0,7.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,1.46000003814697,59.2529983520508,12.0,6.0
-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%29,9.0,2.45000004768372,85.3385009765625,49.0,10.0
-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%29,4.0,1.24000000953674,23.0333995819092,20.0,14.0
-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%29,1.0,2.45000004768372,70.9686965942383,29.0,16.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,4.0,1.89999997615814,37.9009017944336,20.0,2.0
-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%2C15H2,0.0,2.67000007629395,71.2730026245117,26.0,17.0
-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%29,3.0,2.00999999046326,78.3058013916016,33.0,17.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,2.0,1.67999994754791,21.1049995422363,12.0,5.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,1.0,2.55999994277954,66.5709991455078,26.0,14.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,2.23000001907349,39.8465003967285,17.0,7.0
-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%29,0.0,2.33999991416931,56.0433006286621,27.0,7.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,1.0,1.24000000953674,21.3852005004883,12.0,4.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,4.0,1.89999997615814,30.919900894165,18.0,2.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,4.0,1.67999994754791,30.5121002197266,20.0,4.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,1.78999996185303,25.3111991882324,16.0,3.0
\ No newline at end of file
+SMILES,AMR,nAtomP,nAtom,MLogP
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,25.0105991363525,4.0,10.0,1.78999996185303
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,35.636100769043,0.0,11.0,1.46000003814697
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,64.7283020019531,14.0,27.0,2.11999988555908
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,57.9244995117188,8.0,27.0,2.45000004768372
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,24.9722995758057,3.0,12.0,1.46000003814697
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,39.926700592041,10.0,17.0,1.67999994754791
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,71.1719970703125,7.0,29.0,2.67000007629395
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.91300010681152,7.0,11.0,1.78999996185303
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,77.7994995117188,19.0,33.0,2.33999991416931
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,81.6709976196289,7.0,37.0,2.23000001907349
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,106.09700012207,12.0,66.0,3.66000008583069
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,18.8031997680664,3.0,11.0,1.78999996185303
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,93.4252014160156,20.0,32.0,3.66000008583069
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,27.3862991333008,6.0,11.0,1.89999997615814
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,43.0695991516113,7.0,20.0,2.23000001907349
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,98.2973022460938,7.0,43.0,3.10999989509583
+InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,111.438301086426,6.0,58.0,3.54999995231628
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,37.693000793457,0.0,25.0,2.00999999046326
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,16.4715003967285,2.0,7.0,1.46000003814697
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,36.3208999633789,0.0,8.0,1.12999999523163
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,100.696998596191,9.0,47.0,2.33999991416931
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,19.1849002838135,4.0,11.0,1.35000002384186
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,43.0695991516113,7.0,20.0,2.23000001907349
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,47.8146018981934,7.0,100.0,5.19999980926514
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,49.5388984680176,8.0,24.0,2.33999991416931
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,86.3414001464844,17.0,26.0,2.45000004768372
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,44.6988983154297,9.0,20.0,1.89999997615814
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,8.38790035247803,9.0,17.0,1.89999997615814
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,28.0988006591797,5.0,17.0,1.24000000953674
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,31.3752994537354,5.0,24.0,1.57000005245209
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,37.0376014709473,2.0,20.0,2.33999991416931
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,92.3588027954102,0.0,22.0,1.24000000953674
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,33.880500793457,22.0,36.0,2.67000007629395
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.7897987365723,10.0,20.0,2.00999999046326
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,7.40290021896362,17.0,24.0,2.00999999046326
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,36.1629981994629,3.0,18.0,1.24000000953674
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,77.7978973388672,5.0,27.0,1.67999994754791
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,29.6690998077393,0.0,11.0,1.46000003814697
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,14.2807998657227,2.0,9.0,1.35000002384186
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,56.1422996520996,7.0,13.0,1.46000003814697
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,40.8586006164551,5.0,24.0,1.89999997615814
+InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,42.1492004394531,13.0,39.0,1.78999996185303
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,21.364200592041,0.0,5.0,1.24000000953674
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,62.7835998535156,3.0,26.0,1.89999997615814
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,15.1128997802734,4.0,8.0,1.24000000953674
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,46.1640014648438,6.0,21.0,2.23000001907349
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,55.7243003845215,5.0,29.0,1.46000003814697
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,39.0854988098145,4.0,23.0,1.57000005245209
+InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,127.279197692871,12.0,22.0,1.78999996185303
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,33.3348007202148,0.0,16.0,1.46000003814697
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,38.7584991455078,11.0,35.0,1.89999997615814
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,8.50139999389648,9.0,14.0,1.67999994754791
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,38.8675994873047,8.0,16.0,1.89999997615814
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,41.5252990722656,3.0,29.0,2.00999999046326
+InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,53.5410003662109,10.0,25.0,2.00999999046326
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,12.4054002761841,2.0,6.0,1.24000000953674
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,39.2047996520996,8.0,17.0,2.00999999046326
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,69.4048004150391,11.0,20.0,1.67999994754791
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,88.9273986816406,5.0,48.0,2.67000007629395
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,19.8181991577148,4.0,13.0,1.46000003814697
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,16.2707004547119,4.0,7.0,1.67999994754791
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,30.7637996673584,0.0,8.0,1.24000000953674
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,17.9934005737305,2.0,12.0,1.46000003814697
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,99.7927017211914,9.0,38.0,3.22000002861023
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,43.4962005615234,10.0,18.0,1.89999997615814
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,76.3904037475586,16.0,31.0,2.77999997138977
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,48.6542015075684,7.0,14.0,1.67999994754791
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,47.3516006469727,7.0,23.0,2.33999991416931
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,30.9638004302979,9.0,14.0,1.24000000953674
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,25.2621994018555,2.0,6.0,1.35000002384186
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,50.472599029541,0.0,24.0,1.46000003814697
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,74.8607025146484,15.0,30.0,2.89000010490417
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,40.8679008483887,0.0,21.0,1.78999996185303
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,51.6804008483887,4.0,33.0,1.35000002384186
+InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,69.7819976806641,16.0,28.0,2.33999991416931
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,65.0727005004883,10.0,33.0,2.33999991416931
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,72.8355026245117,16.0,29.0,2.33999991416931
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,25.7005996704102,14.0,22.0,2.11999988555908
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,83.1997985839844,2.0,21.0,1.35000002384186
+InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,128.031402587891,14.0,66.0,3.66000008583069
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,38.7876014709473,7.0,17.0,2.11999988555908
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,49.937198638916,10.0,17.0,1.67999994754791
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,34.1668014526367,8.0,14.0,1.89999997615814
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.3299999237061,11.0,18.0,1.57000005245209
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,44.5610008239746,11.0,20.0,1.78999996185303
+InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,45.6244010925293,11.0,21.0,1.35000002384186
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,44.3172988891602,20.0,37.0,2.23000001907349
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,23.9046993255615,3.0,15.0,1.57000005245209
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,49.1493988037109,10.0,23.0,2.11999988555908
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,42.0176010131836,5.0,24.0,2.00999999046326
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,50.5564002990723,8.0,21.0,2.00999999046326
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,64.6376037597656,15.0,25.0,2.45000004768372
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,42.771598815918,8.0,16.0,1.78999996185303
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,30.1527004241943,5.0,20.0,1.78999996185303
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,17.0060005187988,0.0,11.0,1.57000005245209
+InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,105.645500183105,4.0,65.0,3.54999995231628
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,38.5666007995605,8.0,16.0,1.46000003814697
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.273699760437,12.0,19.0,1.57000005245209
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,24.5764007568359,4.0,13.0,2.00999999046326
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,84.3552017211914,17.0,31.0,2.55999994277954
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,24.4801998138428,0.0,16.0,1.67999994754791
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,65.4906005859375,6.0,36.0,2.67000007629395
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,42.2757987976074,7.0,18.0,1.12999999523163
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,45.0453987121582,0.0,21.0,1.67999994754791
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,32.7886009216309,1.0,20.0,1.67999994754791
+InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,62.2924003601074,6.0,30.0,2.33999991416931
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,50.6747016906738,6.0,15.0,1.89999997615814
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,13.9007997512817,3.0,9.0,1.46000003814697
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,20.5730991363525,2.0,13.0,1.35000002384186
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,32.5885009765625,6.0,15.0,2.00999999046326
+InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,76.1249008178711,2.0,27.0,2.00999999046326
+InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,88.3156967163086,14.0,26.0,2.55999994277954
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,74.4692993164062,13.0,38.0,2.23000001907349
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,15.6279001235962,0.0,10.0,1.67999994754791
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,51.2809982299805,7.0,23.0,2.45000004768372
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,36.3188018798828,2.0,20.0,1.89999997615814
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,146.364196777344,15.0,64.0,3.44000005722046
+InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,70.2841033935547,13.0,35.0,1.89999997615814
+InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,90.053596496582,6.0,35.0,2.67000007629395
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,39.3918991088867,6.0,27.0,1.67999994754791
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,12.7243995666504,0.0,8.0,1.57000005245209
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,20.6812992095947,2.0,9.0,1.67999994754791
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,21.1310005187988,1.0,10.0,1.57000005245209
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,26.8162994384766,3.0,18.0,1.67999994754791
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,50.7221984863281,5.0,23.0,1.57000005245209
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,32.9342002868652,12.0,38.0,2.89000010490417
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,14.7774000167847,2.0,6.0,1.57000005245209
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,15.6061000823975,0.0,8.0,1.57000005245209
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,18.589599609375,0.0,8.0,1.57000005245209
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,64.4306030273438,6.0,32.0,2.00999999046326
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,38.7876014709473,7.0,17.0,2.11999988555908
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,25.2399997711182,0.0,11.0,1.57000005245209
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,69.2856979370117,15.0,27.0,2.45000004768372
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,36.029598236084,8.0,14.0,2.11999988555908
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,80.5724029541016,2.0,26.0,1.67999994754791
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,93.5656967163086,4.0,53.0,3.54999995231628
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,45.2159996032715,7.0,21.0,1.78999996185303
+InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,70.9686965942383,16.0,29.0,2.45000004768372
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,39.9681015014648,3.0,24.0,2.11999988555908
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,76.4124984741211,2.0,26.0,1.78999996185303
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,78.1775970458984,2.0,24.0,1.67999994754791
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,61.4267997741699,13.0,22.0,2.67000007629395
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,70.3940963745117,7.0,26.0,2.67000007629395
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,106.569602966309,5.0,62.0,2.89000010490417
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,27.4659996032715,5.0,15.0,1.57000005245209
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,16.86669921875,0.0,13.0,1.78999996185303
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,95.2453002929688,18.0,43.0,3.10999989509583
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,113.425003051758,27.0,45.0,2.23000001907349
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,43.4147987365723,3.0,27.0,1.35000002384186
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,52.488899230957,7.0,24.0,2.33999991416931
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,68.1613006591797,9.0,35.0,2.33999991416931
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,93.1712036132812,8.0,54.0,3.0
+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%2C1-4H3,92.5029983520508,3.0,68.0,3.44000005722046
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,75.1350021362305,14.0,32.0,2.77999997138977
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.3542995452881,5.0,15.0,1.78999996185303
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,40.3881988525391,6.0,12.0,1.89999997615814
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,25.0181999206543,2.0,18.0,1.67999994754791
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,8.89589977264404,5.0,13.0,1.78999996185303
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,88.0130996704102,0.0,22.0,1.35000002384186
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,31.6991004943848,0.0,15.0,1.57000005245209
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,90.2273025512695,18.0,36.0,2.77999997138977
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,8.50139999389648,9.0,14.0,1.67999994754791
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,78.5282974243164,6.0,31.0,2.67000007629395
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,56.2523994445801,12.0,22.0,2.33999991416931
+InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,25.4272003173828,17.0,23.0,1.35000002384186
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,62.8157997131348,5.0,35.0,1.78999996185303
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,58.6713981628418,11.0,28.0,2.11999988555908
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,39.6609001159668,9.0,17.0,1.78999996185303
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,38.6888008117676,9.0,16.0,1.89999997615814
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,50.7649993896484,8.0,22.0,2.33999991416931
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,90.8908004760742,13.0,38.0,2.89000010490417
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,52.7025985717773,11.0,20.0,2.45000004768372
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,39.464900970459,6.0,17.0,2.23000001907349
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,10.1890001296997,2.0,6.0,1.57000005245209
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,72.6567001342773,7.0,40.0,3.0
+InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,89.127700805664,11.0,43.0,2.11999988555908
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,35.0635986328125,0.0,27.0,2.23000001907349
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,81.4896011352539,8.0,40.0,2.55999994277954
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,16.2616004943848,5.0,10.0,1.12999999523163
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,61.7322006225586,8.0,30.0,2.33999991416931
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,24.0685005187988,4.0,14.0,1.46000003814697
+InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,77.581901550293,17.0,32.0,2.00999999046326
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,93.4157028198242,6.0,28.0,2.45000004768372
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,20.460599899292,2.0,6.0,1.46000003814697
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,43.5037994384766,7.0,17.0,2.00999999046326
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,91.2618026733398,16.0,40.0,3.22000002861023
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,47.4837989807129,6.0,22.0,2.11999988555908
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,62.4096984863281,14.0,25.0,2.23000001907349
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,13.1971998214722,5.0,7.0,0.910000026226044
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,38.3126983642578,5.0,24.0,1.89999997615814
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,106.290199279785,4.0,68.0,2.55999994277954
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,87.8585968017578,6.0,28.0,2.55999994277954
+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,94.7104034423828,6.0,29.0,2.33999991416931
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,14.2807998657227,9.0,15.0,0.800000011920929
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,55.7243003845215,5.0,29.0,1.46000003814697
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,74.5651016235352,14.0,30.0,2.77999997138977
+InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,33.9707984924316,8.0,27.0,1.01999998092651
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,107.690498352051,13.0,46.0,2.77999997138977
+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%2C1-4H3,161.808502197266,3.0,109.0,3.44000005722046
+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%29,19.2740001678467,8.0,25.0,1.35000002384186
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,39.8829002380371,8.0,16.0,2.33999991416931
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,8.30230045318604,2.0,7.0,1.24000000953674
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,22.1271991729736,16.0,21.0,1.46000003814697
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,18.5746002197266,2.0,12.0,1.46000003814697
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,42.771598815918,8.0,16.0,1.78999996185303
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,48.6879005432129,0.0,23.0,1.46000003814697
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,45.5429992675781,10.0,21.0,2.00999999046326
+InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,70.7602996826172,16.0,30.0,2.45000004768372
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,22.2912998199463,0.0,9.0,1.35000002384186
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,38.8917999267578,10.0,17.0,1.67999994754791
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,43.5638008117676,21.0,57.0,4.09999990463257
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,41.8779983520508,0.0,8.0,1.01999998092651
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,19.2633991241455,9.0,28.0,1.67999994754791
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,73.6706008911133,16.0,30.0,2.33999991416931
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,24.172700881958,0.0,5.0,1.24000000953674
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,10.2016000747681,10.0,18.0,1.78999996185303
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,41.1491012573242,8.0,18.0,2.00999999046326
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,44.8667984008789,11.0,19.0,1.78999996185303
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,26.8490009307861,0.0,5.0,1.12999999523163
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,22.0869998931885,0.0,14.0,1.67999994754791
+InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,85.2645034790039,13.0,45.0,2.89000010490417
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,76.0034027099609,14.0,26.0,2.33999991416931
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,52.7211990356445,3.0,35.0,2.23000001907349
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,103.743797302246,22.0,36.0,3.88000011444092
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,26.9811992645264,0.0,5.0,1.24000000953674
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,70.934196472168,18.0,26.0,2.55999994277954
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,19.657600402832,6.0,10.0,1.24000000953674
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,93.3126983642578,16.0,41.0,3.0
+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%29,55.1216011047363,10.0,26.0,2.23000001907349
+InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,61.1085014343262,7.0,30.0,2.45000004768372
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,27.6005001068115,4.0,17.0,1.57000005245209
+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%29,31.3509006500244,10.0,24.0,1.46000003814697
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,39.2218017578125,7.0,14.0,1.89999997615814
+InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,33.6077995300293,14.0,32.0,1.78999996185303
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,83.5300979614258,18.0,35.0,2.55999994277954
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,47.4842987060547,10.0,21.0,2.00999999046326
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,30.9741992950439,2.0,12.0,1.67999994754791
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.88579988479614,9.0,14.0,1.78999996185303
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,46.7098999023438,7.0,13.0,1.67999994754791
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,30.9454002380371,2.0,6.0,1.24000000953674
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,22.0650997161865,0.0,15.0,1.78999996185303
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,73.4293975830078,7.0,32.0,2.33999991416931
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,15.5530996322632,3.0,9.0,1.57000005245209
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,18.7336006164551,5.0,12.0,1.24000000953674
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,70.0038986206055,3.0,32.0,2.00999999046326
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,87.6377029418945,9.0,39.0,2.23000001907349
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,89.5445022583008,6.0,42.0,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,36.4939994812012,6.0,14.0,1.89999997615814
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,31.4605007171631,12.0,23.0,1.24000000953674
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,47.4878005981445,8.0,16.0,1.67999994754791
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,84.3436965942383,10.0,34.0,2.89000010490417
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,12.6166000366211,9.0,26.0,2.45000004768372
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,70.3099975585938,4.0,29.0,1.01999998092651
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,75.4600982666016,7.0,27.0,2.45000004768372
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,60.3110008239746,5.0,44.0,2.23000001907349
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,44.7696990966797,9.0,19.0,2.23000001907349
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,50.4095001220703,13.0,21.0,2.00999999046326
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,26.6289005279541,3.0,12.0,1.46000003814697
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,29.7943992614746,3.0,17.0,1.24000000953674
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,47.3516006469727,7.0,23.0,2.33999991416931
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,86.6268005371094,17.0,36.0,2.89000010490417
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,75.5550003051758,17.0,29.0,2.77999997138977
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,28.1583003997803,3.0,8.0,1.12999999523163
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,70.3099975585938,4.0,29.0,1.01999998092651
+InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,85.42919921875,2.0,48.0,3.44000005722046
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,203.248397827148,52.0,79.0,3.22000002861023
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,86.6268005371094,17.0,36.0,2.89000010490417
+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%29,108.446899414062,28.0,42.0,2.33999991416931
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,51.972900390625,8.0,23.0,2.23000001907349
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,61.850399017334,6.0,26.0,2.11999988555908
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,24.7329006195068,2.0,12.0,1.78999996185303
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,26.6226005554199,0.0,8.0,1.46000003814697
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,27.9298000335693,2.0,21.0,1.78999996185303
+InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,38.7883987426758,15.0,36.0,1.78999996185303
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,30.9557991027832,6.0,12.0,2.11999988555908
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,54.0810012817383,0.0,18.0,1.46000003814697
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,42.3373985290527,8.0,19.0,2.00999999046326
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,87.2708969116211,8.0,50.0,3.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,63.0211982727051,13.0,24.0,2.67000007629395
+InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,138.330795288086,6.0,69.0,2.55999994277954
+InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,29.1082000732422,8.0,21.0,1.46000003814697
+InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,124.11319732666,4.0,77.0,3.76999998092651
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,90.8908004760742,13.0,38.0,2.89000010490417
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,20.2943992614746,4.0,10.0,1.89999997615814
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,19.0799007415771,19.0,29.0,2.55999994277954
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,49.1528015136719,10.0,18.0,2.55999994277954
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,94.7273025512695,4.0,54.0,3.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,41.0503005981445,2.0,30.0,2.11999988555908
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,19.7747001647949,4.0,11.0,1.35000002384186
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,57.1469993591309,8.0,31.0,2.11999988555908
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,69.1766967773438,9.0,27.0,2.33999991416931
+InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,28.3962001800537,13.0,28.0,1.89999997615814
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,81.5868988037109,7.0,38.0,2.45000004768372
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,40.0634994506836,6.0,15.0,2.11999988555908
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,66.6917037963867,14.0,28.0,2.33999991416931
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,222.723495483398,26.0,117.0,4.42999982833862
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,22.619499206543,3.0,8.0,1.24000000953674
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,80.6044006347656,7.0,29.0,2.45000004768372
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,19.5755004882812,2.0,12.0,1.46000003814697
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,39.4682006835938,2.0,30.0,2.11999988555908
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,63.0211982727051,13.0,24.0,2.67000007629395
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,103.52619934082,7.0,56.0,2.89000010490417
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,29.7278995513916,3.0,21.0,1.78999996185303
+InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,90.397102355957,8.0,49.0,3.0
+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%2C1-4H3,91.3106002807617,7.0,41.0,3.10999989509583
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,217.592407226562,58.0,82.0,2.11999988555908
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,25.2765998840332,2.0,9.0,1.57000005245209
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,31.2667999267578,0.0,8.0,1.24000000953674
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,64.0654983520508,7.0,40.0,1.57000005245209
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,38.7876014709473,7.0,17.0,2.11999988555908
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,19.2166004180908,6.0,11.0,1.46000003814697
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,78.3058013916016,17.0,33.0,2.00999999046326
+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%29,70.2317962646484,6.0,36.0,2.00999999046326
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,83.5009002685547,13.0,39.0,2.23000001907349
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,26.8162994384766,0.0,18.0,1.89999997615814
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,30.042200088501,0.0,22.0,1.89999997615814
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,41.2243003845215,5.0,27.0,2.00999999046326
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,79.8580017089844,16.0,34.0,2.55999994277954
+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%29,45.557300567627,3.0,32.0,2.11999988555908
+InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,68.1818008422852,5.0,24.0,1.67999994754791
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,27.209400177002,16.0,24.0,1.24000000953674
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,18.0569000244141,5.0,9.0,1.57000005245209
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,78.0286026000977,2.0,26.0,2.11999988555908
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,214.381393432617,56.0,80.0,2.33999991416931
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,34.1668014526367,8.0,14.0,1.89999997615814
+InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,81.3386001586914,18.0,32.0,2.77999997138977
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,161.808502197266,3.0,109.0,3.44000005722046
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,47.5084991455078,12.0,22.0,1.78999996185303
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,40.1720008850098,3.0,23.0,1.67999994754791
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,23.9046993255615,3.0,15.0,1.57000005245209
+InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,113.26969909668,3.0,67.0,3.10999989509583
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,26.5935001373291,8.0,12.0,1.35000002384186
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,20.3145999908447,2.0,9.0,1.46000003814697
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,56.1287002563477,5.0,26.0,1.24000000953674
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,40.0862007141113,6.0,18.0,2.33999991416931
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,61.2617988586426,7.0,30.0,2.45000004768372
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,25.4099998474121,5.0,14.0,1.57000005245209
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,20.8824996948242,15.0,21.0,1.35000002384186
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,64.2021026611328,8.0,29.0,2.23000001907349
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,32.684398651123,7.0,12.0,1.46000003814697
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,20.050500869751,3.0,11.0,1.35000002384186
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,63.148998260498,13.0,24.0,2.55999994277954
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,29.1236000061035,6.0,16.0,1.12999999523163
+InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,224.199295043945,13.0,98.0,4.98000001907349
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,43.5037994384766,7.0,17.0,2.00999999046326
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,29.2457008361816,0.0,10.0,1.12999999523163
+InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,80.5628967285156,13.0,28.0,1.57000005245209
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,64.4610977172852,7.0,28.0,1.89999997615814
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,164.028198242188,12.0,86.0,3.88000011444092
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,27.6590995788574,3.0,21.0,1.89999997615814
+InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,26.1991996765137,16.0,24.0,1.35000002384186
+InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,105.400901794434,5.0,63.0,3.54999995231628
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,113.349899291992,27.0,45.0,2.23000001907349
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,43.0320014953613,6.0,19.0,2.00999999046326
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,44.7696990966797,9.0,19.0,2.23000001907349
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,11.0434999465942,0.0,7.0,1.57000005245209
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,65.9133987426758,7.0,33.0,2.55999994277954
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,2.88579988479614,11.0,19.0,1.67999994754791
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,32.3368988037109,16.0,23.0,1.35000002384186
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,38.0554008483887,8.0,16.0,1.89999997615814
+InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,75.8010025024414,2.0,22.0,1.78999996185303
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,31.0287990570068,8.0,12.0,1.89999997615814
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,23.6989002227783,18.0,26.0,1.89999997615814
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,92.0556030273438,16.0,40.0,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,20.6555995941162,0.0,8.0,1.46000003814697
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,38.2419013977051,3.0,22.0,1.35000002384186
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,30.2331008911133,9.0,18.0,0.910000026226044
+InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,94.1108016967773,18.0,36.0,3.66000008583069
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,27.4890995025635,9.0,24.0,1.78999996185303
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,12.6099996566772,10.0,19.0,1.78999996185303
+InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,82.6871032714844,10.0,40.0,2.00999999046326
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,101.070198059082,5.0,35.0,1.24000000953674
+InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,61.6183013916016,6.0,31.0,2.00999999046326
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,23.4435005187988,2.0,13.0,1.57000005245209
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,70.4521026611328,14.0,25.0,2.45000004768372
+InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,39.0512008666992,19.0,31.0,1.89999997615814
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,20.1837997436523,2.0,4.0,1.46000003814697
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,43.7966995239258,0.0,19.0,1.57000005245209
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,25.7915000915527,3.0,16.0,1.57000005245209
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,24.7569999694824,2.0,12.0,1.78999996185303
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,20.5881004333496,0.0,9.0,1.46000003814697
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,71.7750015258789,3.0,23.0,1.35000002384186
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,67.1669998168945,14.0,26.0,2.55999994277954
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,63.2957000732422,14.0,23.0,2.55999994277954
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,57.6123008728027,6.0,33.0,1.24000000953674
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,61.1803016662598,7.0,16.0,1.57000005245209
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,59.2529983520508,6.0,12.0,1.46000003814697
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,85.3385009765625,10.0,49.0,2.45000004768372
+InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,23.0333995819092,14.0,20.0,1.24000000953674
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,70.9686965942383,16.0,29.0,2.45000004768372
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,37.9009017944336,2.0,20.0,1.89999997615814
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,71.2730026245117,17.0,26.0,2.67000007629395
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,78.3058013916016,17.0,33.0,2.00999999046326
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,21.1049995422363,5.0,12.0,1.67999994754791
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,66.5709991455078,14.0,26.0,2.55999994277954
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,39.8465003967285,7.0,17.0,2.23000001907349
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,56.0433006286621,7.0,27.0,2.33999991416931
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,21.3852005004883,4.0,12.0,1.24000000953674
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,30.919900894165,2.0,18.0,1.89999997615814
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,30.5121002197266,4.0,20.0,1.67999994754791
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,25.3111991882324,3.0,16.0,1.78999996185303
\ No newline at end of file
diff --git a/cv/data/csv/MOU_electronic_cpsa.csv b/cv/data/csv/MOU_electronic_cpsa.csv
index ff174c7..015b3ae 100644
--- a/cv/data/csv/MOU_electronic_cpsa.csv
+++ b/cv/data/csv/MOU_electronic_cpsa.csv
@@ -1,402 +1,402 @@
-SMILES,THSA,nHBAcc,RNCG,bpol,apol,RNCS,RPCG
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,356.175018310547,0.0,0.377663969993591,5.88603496551514,12.5539646148682,26.2731113433838,0.187073335051537
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,312.607696533203,0.0,0.3819200694561,8.46603488922119,16.8939647674561,23.1904544830322,0.173232227563858
-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%29,372.134857177734,5.0,0.210286468267441,17.3052768707275,32.1947212219238,7.07911062240601,0.143205851316452
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,421.044219970703,0.0,0.331758260726929,19.1368980407715,30.2991027832031,4.75239372253418,0.101118057966232
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,233.045532226562,2.0,0.448252946138382,9.9172420501709,13.3627576828003,18.8422241210938,0.578370928764343
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,245.324645996094,4.0,0.312163054943085,8.31244945526123,19.3295516967773,8.71224880218506,0.199549213051796
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,455.231872558594,2.0,0.275504916906357,13.9848976135254,34.4151000976562,5.97211694717407,0.113046564161777
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,1.0,,7.24682807922363,13.0711717605591,,
-InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,411.285949707031,6.0,0.198499113321304,19.3636913299561,39.0143089294434,3.27875709533691,0.140928372740746
-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%29,485.261566162109,4.0,0.185648679733276,22.795726776123,43.046272277832,7.0106463432312,0.155233219265938
-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%2C1-4H3,962.00732421875,4.0,0.150228843092918,47.289867401123,70.7861328125,0.0941236317157745,0.141805157065392
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,245.597381591797,1.0,0.838823616504669,8.47524166107178,11.8427581787109,23.8648548126221,0.210752800107002
-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,474.328704833984,0.0,0.0818469971418381,13.118483543396,43.2015151977539,1.09136652946472,0.0842571407556534
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,291.095306396484,1.0,0.643164932727814,6.78603506088257,13.2339649200439,17.8062038421631,0.203332528471947
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,308.165588378906,1.0,0.487739443778992,11.3652772903442,22.5147228240967,9.19367218017578,0.200294524431229
-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%2C1H3,666.55712890625,1.0,0.239826425909996,28.3665542602539,50.4314460754395,1.22939717769623,0.0527256280183792
-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%2C1-4H3,539.187316894531,4.0,0.170813784003258,36.9130020141602,66.9649963378906,0.583749890327454,0.147010937333107
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,309.319915771484,2.0,0.429684996604919,19.4073123931885,24.5926876068115,13.6197156906128,0.23135744035244
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,198.995910644531,1.0,0.644758880138397,4.65762090682983,8.50237941741943,34.9428901672363,0.300661385059357
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,288.551483154297,0.0,0.225695297122002,3.19320702552795,15.0867929458618,12.4867143630981,0.500237584114075
-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%29,556.583984375,6.0,0.168481737375259,31.8037605285645,54.5802383422852,8.95338249206543,0.0937473028898239
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,200.367797851562,3.0,0.45930016040802,5.89924192428589,10.5227575302124,15.8010597229004,0.289791762828827
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,305.993927001953,1.0,0.487908631563187,11.3652772903442,22.5147228240967,9.55611324310303,0.200358912348747
-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%2C1-5H3,1320.76196289062,3.0,0.121911883354187,66.9135894775391,113.044410705566,0.788124024868011,0.104098469018936
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,392.678375244141,0.0,0.338667839765549,16.9504833221436,27.2055168151855,8.71896743774414,0.170934543013573
-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%2C17H2,434.787658691406,3.0,0.228440493345261,11.4884490966797,38.1115493774414,4.50784540176392,0.148967191576958
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,320.871856689453,2.0,0.332431435585022,11.5280704498291,21.9899291992188,5.43421316146851,0.118950508534908
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,333.254058837891,0.0,0.243461221456528,8.90844917297363,19.6915512084961,9.4919605255127,0.24844266474247
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,231.758499145508,4.0,0.265187621116638,24.0248622894287,18.1191368103027,3.83653903007507,0.419031977653503
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,290.307495117188,4.0,0.25900411605835,21.3476905822754,25.6343097686768,7.98836278915405,0.316032499074936
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,367.39501953125,0.0,0.208656489849091,13.118483543396,22.0815162658691,8.63554668426514,0.116024285554886
-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%2918,506.709564208984,0.0,0.0877137333154678,5.03999996185303,43.7599983215332,3.39490938186646,0.126115366816521
-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%2C1H3,514.002380371094,3.0,0.200345665216446,17.0856914520264,44.2943077087402,9.01487445831299,0.143894895911217
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,270.611511230469,2.0,0.338392823934555,11.158863067627,22.7851371765137,12.2294073104858,0.205735564231873
-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,418.984924316406,2.0,0.244399026036263,14.1244487762451,29.7335510253906,0.561455309391022,0.193092212080956
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,341.949005126953,2.0,0.276108384132385,11.9816560745239,18.3783435821533,1.36618661880493,0.079826757311821
-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%2C3-4H2,463.890563964844,3.0,0.194431900978088,17.6948623657227,37.9251365661621,5.46521615982056,0.188113421201706
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,279.460510253906,0.0,0.336679548025131,6.72603511810303,15.1539649963379,22.0680618286133,0.192337721586227
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,172.807006835938,2.0,0.506360113620758,5.23924207687378,7.96075820922852,30.2297401428223,0.261896342039108
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,531.152038574219,0.0,0.362385421991348,3.19320702552795,22.9287929534912,22.0442142486572,0.221260190010071
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,332.602600097656,3.0,0.348448485136032,18.24289894104,24.6571025848389,13.4760007858276,0.25725257396698
-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%2C1-2H3,649.453674316406,1.0,0.177592813968658,25.5923118591309,41.7276878356934,0.0,0.273385167121887
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,228.677963256836,0.0,0.333333343267441,2.35320711135864,8.96679306030273,22.854040145874,0.712559044361115
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,430.564300537109,1.0,0.370579421520233,21.1248989105225,32.4951019287109,0.589381098747253,0.136465519666672
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,142.658645629883,3.0,0.458762109279633,3.7128279209137,7.42917203903198,25.8818130493164,0.287248551845551
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,301.603302001953,2.0,0.346717715263367,13.8060703277588,24.111930847168,4.65071392059326,0.288289874792099
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,416.538177490234,4.0,0.222920119762421,30.232105255127,34.115894317627,1.44746065139771,0.242071062326431
-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%29,215.245010375977,5.0,0.261501520872116,16.0564842224121,23.167516708374,7.9685754776001,0.195351764559746
-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,658.805358886719,0.0,0.110931016504765,12.7032070159912,49.2367935180664,6.4122486114502,0.107774540781975
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,309.017547607422,2.0,0.357280254364014,13.4176559448242,18.3383445739746,2.18761134147644,0.147497594356537
-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%2C1H3,414.267761230469,4.0,0.231047660112381,22.4805183410645,37.2034797668457,5.51401901245117,0.122897759079933
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,593.798950195312,3.0,0.253031075000763,18.4716911315918,32.4683074951172,1.95997595787048,0.108870349824429
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,286.472869873047,2.0,0.34882789850235,7.42565584182739,18.0943431854248,15.1744470596313,0.192207485437393
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,417.011901855469,1.0,0.266992032527924,21.295726776123,29.0842742919922,0.047181386500597,0.0736788734793663
-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%29,342.048736572266,4.0,0.298197209835052,13.7784843444824,27.6455154418945,8.68764209747314,0.167110800743103
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,203.109848022461,0.0,0.25,4.81199979782104,5.7480001449585,11.9306402206421,0.5
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,268.207733154297,0.0,0.436047166585922,10.6616563796997,19.2583446502686,14.8520812988281,0.263501137495041
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,407.352783203125,3.0,0.229636758565903,11.8088283538818,30.6511726379395,7.66463851928711,0.277622014284134
-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%2C1H3,411.742034912109,7.0,0.153866082429886,32.8717613220215,52.9282379150391,3.93497443199158,0.11800279468298
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,166.99299621582,3.0,0.349160969257355,9.56844902038574,12.6515512466431,13.6725988388062,0.295053899288177
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,214.438507080078,1.0,0.745722830295563,3.93962097167969,8.38037872314453,46.9137153625488,0.416630834341049
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,271.785980224609,0.0,0.25,3.86641407012939,13.5735864639282,15.3477277755737,0.354643374681473
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,261.990997314453,2.0,0.497684478759766,8.74565601348877,11.0543441772461,10.685694694519,0.268374055624008
-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,431.81787109375,2.0,0.195106759667397,18.178897857666,47.7431030273438,6.81772565841675,0.159760817885399
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,291.268432617188,3.0,0.332759171724319,8.08565616607666,20.656343460083,9.29654788970947,0.212690487504005
-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%2C1H3,450.41455078125,1.0,0.264260560274124,15.8296909332275,37.7723083496094,9.03853416442871,0.209171205759048
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,337.680816650391,1.0,0.422529369592667,4.97282791137695,20.8671722412109,8.84805202484131,0.175448760390282
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,338.340362548828,1.0,0.471282511949539,13.5516910552979,25.6083087921143,8.71690082550049,0.19353649020195
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,458.091278076172,0.0,0.143447697162628,3.35599994659424,24.1639995574951,5.83779001235962,0.203607723116875
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,350.703155517578,0.0,0.384534329175949,2.35320711135864,10.7267932891846,32.1631278991699,0.531400680541992
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,250.490051269531,4.0,0.212026298046112,15.6984844207764,27.8695163726807,5.74239301681519,0.114851489663124
-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%29,638.423278808594,2.0,0.337852209806442,15.5316905975342,36.9703102111816,12.4311685562134,0.21260978281498
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,356.561920166016,1.0,0.471962869167328,15.8744840621948,23.7235164642334,4.81186580657959,0.0953378081321716
-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%29,286.434814453125,9.0,0.137538269162178,22.707311630249,33.1586875915527,3.21188569068909,0.0746685117483139
-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%2C13-14H2,366.366394042969,2.0,0.226853340864182,11.7984838485718,32.9255142211914,7.68802547454834,0.137753054499626
-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%29,424.489044189453,3.0,0.267105460166931,22.1185188293457,35.9614791870117,6.78531932830811,0.143079861998558
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,398.170959472656,3.0,0.215298101305962,14.1476907730103,33.890308380127,2.96761965751648,0.0862710773944855
-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%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%2920,481.725311279297,1.0,0.161628842353821,5.15799999237061,40.2019996643066,6.77562475204468,0.125341817736626
-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%29,966.023132324219,4.0,0.132708176970482,42.9170379638672,73.2429656982422,2.03330540657043,0.101643837988377
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,292.395690917969,1.0,0.505981922149658,9.17886257171631,19.4211368560791,9.80577850341797,0.207780539989471
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,338.452209472656,3.0,0.276223540306091,6.60403490066528,22.7179641723633,6.4977560043335,0.24678273499012
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,195.154006958008,0.0,0.400645881891251,6.559241771698,16.164758682251,13.9315366744995,0.244030743837357
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,310.425018310547,2.0,0.317841172218323,7.58844900131226,20.1315517425537,6.27200078964233,0.152903541922569
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,281.326812744141,4.0,0.262751519680023,9.83886337280273,22.4231376647949,9.80255317687988,0.173533409833908
-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%29,331.222686767578,5.0,0.221707463264465,14.3236560821533,23.2963447570801,4.73412227630615,0.12629446387291
-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%29,476.496429443359,5.0,0.155796647071838,22.5996913909912,44.9403076171875,0.656168341636658,0.126748040318489
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,254.286407470703,0.0,0.520833790302277,9.83886337280273,14.9431371688843,16.6868495941162,0.483215779066086
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,347.958038330078,2.0,0.285560727119446,13.941276550293,25.8787231445312,1.07348275184631,0.18167807161808
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,338.457916259766,3.0,0.320646792650223,19.0656909942627,25.4523086547852,3.16868472099304,0.294728338718414
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,370.185638427734,2.0,0.359598189592361,14.5320701599121,25.8479309082031,11.6607360839844,0.230515018105507
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,450.202301025391,1.0,0.30444672703743,12.55006980896,30.7899303436279,2.69000887870789,0.157541796565056
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,320.409454345703,2.0,0.364190459251404,6.75244903564453,19.607551574707,7.75511074066162,0.150138646364212
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,397.708312988281,0.0,0.265893131494522,13.2812767028809,20.5987224578857,9.64715385437012,0.208365708589554
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,175.477157592773,2.0,0.515052974224091,8.47524166107178,10.8847579956055,17.9097785949707,0.275024473667145
-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%2C1-4H3,535.7333984375,5.0,0.173713371157646,45.1034507751465,70.2545471191406,4.59096384048462,0.117290712893009
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,239.970489501953,2.0,0.212510630488396,7.86482810974121,17.6551723480225,4.31241989135742,0.140734255313873
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,393.0615234375,0.0,0.194819450378418,9.0712423324585,21.7287578582764,8.86608219146729,0.202244848012924
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,329.873870849609,0.0,0.274197518825531,8.74565601348877,14.1343441009521,12.8398590087891,0.171055272221565
-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%29,435.627593994141,4.0,0.215536266565323,15.0852766036987,39.7187232971191,5.72696685791016,0.129583105444908
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,265.553253173828,2.0,0.471505552530289,12.2520704269409,15.9079303741455,6.88794469833374,0.193905726075172
-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%2C1H3,471.559234619141,3.0,0.233708947896957,24.3049335479736,40.0130653381348,2.22302556037903,0.198366895318031
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,355.269653320312,4.0,0.227560520172119,22.6784496307373,22.9055519104004,4.49110078811646,0.363705605268478
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,269.60693359375,3.0,0.324988603591919,19.4472770690918,25.6507225036621,15.2249794006348,0.173536017537117
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,178.993057250977,4.0,0.272417098283768,13.8060703277588,20.4359302520752,8.26240825653076,0.146140590310097
-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%29,303.351715087891,4.0,0.217442318797112,17.9448986053467,34.2591018676758,7.25142955780029,0.13725620508194
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,378.197845458984,0.0,0.178326770663261,6.72603511810303,22.1939659118652,11.515341758728,0.469980090856552
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,163.740005493164,2.0,0.552041709423065,5.46603488922119,8.75596523284912,19.8405609130859,0.346942931413651
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,211.947647094727,3.0,0.427302539348602,7.42565584182739,11.8563442230225,22.7075252532959,0.227306678891182
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,327.736358642578,1.0,0.513765335083008,9.70365619659424,16.6963443756104,27.5802917480469,0.245679840445518
-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%2C1H2,475.214538574219,1.0,0.291356205940247,13.1816558837891,40.3363456726074,9.58360576629639,0.181461408734322
-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,507.389251708984,0.0,0.151251628994942,10.4256563186646,38.6943435668945,10.6438302993774,0.206479996442795
-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%29,471.527496337891,5.0,0.206293284893036,30.1849327087402,42.7570686340332,7.51412296295166,0.182953238487244
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,186.350967407227,1.0,0.910916030406952,8.47524166107178,10.0827579498291,34.3210716247559,0.192297324538231
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,515.941772460938,2.0,0.2025196403265,26.9245548248291,52.275447845459,0.968944907188416,0.179089859127998
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,425.212493896484,2.0,0.293639183044434,13.118483543396,20.7615165710449,0.0,0.163795292377472
-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%2C1-2H3,626.3115234375,8.0,0.0916309207677841,27.8825531005859,77.0934448242188,2.90181350708008,0.0510170608758926
-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%29,285.798492431641,8.0,0.144395083189011,18.3141040802002,38.4318962097168,4.4288477897644,0.120889738202095
-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%2C1H3,630.13037109375,3.0,0.230252236127853,19.0188980102539,44.261100769043,3.37702083587646,0.188046604394913
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,355.8095703125,4.0,0.217134490609169,18.0040702819824,27.2959308624268,4.31671857833862,0.2974873483181
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,413.13427734375,1.0,1.0,6.12603521347046,7.95396518707275,64.1179428100586,0.389146417379379
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,259.740264892578,0.0,0.547146081924438,5.88603496551514,10.7939653396606,43.3073654174805,0.3219895362854
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,321.837158203125,1.0,0.601967394351959,6.84403514862061,11.595965385437,31.2866115570068,0.286625176668167
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,322.386016845703,1.0,0.387785345315933,12.55006980896,18.4699306488037,1.97587132453918,0.107013434171677
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,370.490356445312,3.0,0.326152205467224,25.3984832763672,28.3915157318115,0.230543419718742,0.157511442899704
-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%29,657.15625,3.0,0.226218432188034,21.8785190582275,45.841480255127,0.618474662303925,0.182699471712112
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,221.852035522461,0.0,0.631549954414368,3.69962096214294,7.70037889480591,49.3531455993652,0.369666755199432
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,215.069152832031,0.0,0.790209472179413,5.88603496551514,9.03396511077881,57.3295783996582,0.226532354950905
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,221.862640380859,0.0,0.74269026517868,6.75603485107422,9.9039649963379,59.5255889892578,0.234540984034538
-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%2B1,321.7607421875,4.0,0.190218016505241,18.3141040802002,35.0678939819336,3.82453846931458,0.114248722791672
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,278.651947021484,1.0,0.50722873210907,9.17886257171631,19.4211368560791,10.8159217834473,0.208133935928345
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,367.008819580078,0.0,0.449470728635788,7.39924192428589,13.64075756073,31.072717666626,0.199925646185875
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,426.892517089844,2.0,0.258128225803375,13.7144842147827,32.1235160827637,3.52857542037964,0.103372484445572
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,264.247833251953,1.0,0.507710754871368,7.51724195480347,17.1227588653564,24.0453586578369,0.255588263273239
-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%2C1-3H2,450.780578613281,0.0,0.124163895845413,12.105655670166,40.3743438720703,6.09553146362305,0.163230746984482
-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%2C2-3H3,624.693176269531,3.0,0.189779549837112,34.4417953491211,59.7962036132812,0.416162371635437,0.166522175073624
-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%29,348.504669189453,2.0,0.344647526741028,15.8520698547363,24.8899307250977,17.7949047088623,0.219496220350266
-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%2C1-6H3,1042.19934082031,4.0,0.132349222898483,69.9395599365234,83.0844421386719,0.633218109607697,0.212210521101952
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,522.933288574219,2.0,0.343967795372009,18.178897857666,25.0191020965576,5.33871793746948,0.289350479841232
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,502.085906982422,0.0,0.130952432751656,12.778862953186,38.8611373901367,5.72228908538818,0.19543331861496
-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%2C1H2,528.153137207031,0.0,0.13970097899437,9.9192419052124,39.0407562255859,7.44346570968628,0.191200703382492
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,403.745544433594,1.0,0.372646331787109,10.065655708313,27.5543441772461,4.39013624191284,0.193317487835884
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,466.752471923828,0.0,0.381714940071106,12.4452772140503,33.1967239379883,21.067626953125,0.230868622660637
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,353.639373779297,1.0,0.402958989143372,13.2812767028809,23.316722869873,6.5297384262085,0.144185394048691
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,218.431365966797,3.0,0.428994536399841,11.6836557388306,15.3763437271118,22.0644035339355,0.316717892885208
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,255.99739074707,1.0,0.874144494533539,10.6616563796997,13.1763439178467,22.031759262085,0.129341155290604
-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%2C1H3,871.980834960938,4.0,0.177294686436653,26.4201393127441,50.5798606872559,4.98351240158081,0.149024114012718
-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%29,622.858642578125,2.0,0.307637065649033,31.5677967071533,53.7142028808594,2.24285554885864,0.164839565753937
-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%29,433.878204345703,7.0,0.186314940452576,18.9028987884521,27.2971019744873,1.27857077121735,0.139759227633476
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,342.233917236328,1.0,0.356545984745026,15.0344839096069,27.2055168151855,8.69184589385986,0.196094557642937
-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%29,480.269897460938,4.0,0.198432177305222,22.3889331817627,37.8910675048828,8.62361431121826,0.16689071059227
-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%2C1-2H3,767.116271972656,3.0,0.175373822450638,42.3762092590332,57.4537887573242,0.983906090259552,0.07382932305336
-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%2C1-4H3,717.107421875,4.0,0.160772353410721,51.6626930236816,69.9333038330078,1.31406223773956,0.13330814242363
-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%2C1-2H3,458.761749267578,2.0,0.281612873077393,16.1713123321533,37.5086898803711,5.3165717124939,0.115643985569477
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,245.697937011719,2.0,0.441959112882614,11.6196556091309,15.7383441925049,2.24039578437805,0.403482526540756
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,349.296936035156,0.0,0.324440598487854,5.21282815933228,17.5871715545654,23.0162525177002,0.180951297283173
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,306.096313476562,2.0,0.392471015453339,11.7984838485718,17.2415161132812,8.23016834259033,0.203650787472725
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,1.0,,8.47524166107178,14.4047584533691,,
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,224.978378295898,4.0,0.266599297523499,18.3781051635742,24.0678958892822,9.35389232635498,0.141803056001663
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,354.280426025391,1.0,0.524487435817719,11.5016555786133,17.5363445281982,5.45193433761597,0.100713536143303
-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%2C1H3,464.959014892578,2.0,0.170732736587524,21.7404842376709,44.4935150146484,4.23990297317505,0.103427432477474
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,342.705017089844,0.0,0.254386872053146,6.048828125,18.1111717224121,18.0465488433838,0.246834740042686
-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%29,382.603790283203,4.0,0.204854264855385,15.7584838867188,38.2055168151855,3.38956379890442,0.156459599733353
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,330.932250976562,2.0,0.329637408256531,9.61207008361816,26.4679298400879,6.15526676177979,0.135505944490433
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,357.782409667969,4.0,0.339600324630737,13.9912424087524,28.5887584686279,3.81054401397705,0.258689552545547
-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%29,314.721649169922,8.0,0.156540989875793,26.0073127746582,37.6366882324219,3.08946990966797,0.118181943893433
-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%29,583.164245605469,3.0,0.259790599346161,17.8808975219727,30.7391014099121,7.79066371917725,0.163485750555992
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,227.30158996582,2.0,0.339764535427094,7.42565584182739,18.8963432312012,10.5856628417969,0.206305131316185
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,199.984588623047,0.0,0.344112575054169,10.3912420272827,18.7267570495605,12.0147199630737,0.207999840378761
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,385.074554443359,0.0,0.321401596069336,14.7640695571899,25.8719291687012,10.5078191757202,0.162219822406769
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,330.899963378906,1.0,0.358369529247284,11.2576560974121,22.2603435516357,4.21506023406982,0.132277294993401
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,346.363311767578,1.0,0.431352555751801,9.17886257171631,24.7011375427246,9.10904121398926,0.177004963159561
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,288.106536865234,1.0,0.538754999637604,10.6616563796997,20.216344833374,17.4297962188721,0.156108051538467
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,152.387893676758,0.0,0.752966582775116,4.48262119293213,6.07737922668457,39.7879486083984,0.329684108495712
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,563.916687011719,0.0,0.3845494389534,26.236967086792,43.2050323486328,2.48599767684937,0.232796147465706
-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,530.891540527344,2.0,0.212748482823372,15.0344839096069,51.845516204834,7.14336681365967,0.126797273755074
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,359.979431152344,1.0,0.525565028190613,19.6777267456055,26.8842735290527,13.7850637435913,0.278763711452484
-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%29,478.690887451172,5.0,0.197721540927887,25.8241405487061,44.937858581543,6.86967945098877,0.12494046241045
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,333.848815917969,0.0,0.139904662966728,10.9320697784424,20.7479305267334,1.97111630439758,0.140554934740067
-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%2C5-8H2,467.506134033203,2.0,0.239195823669434,22.9688987731934,33.6631011962891,9.00549793243408,0.0680282711982727
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,207.995162963867,3.0,0.361595064401627,9.70365619659424,13.6163444519043,16.0851898193359,0.258777588605881
-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%29,470.535278320312,2.0,0.294637829065323,11.7984838485718,31.3215160369873,5.80544805526733,0.120897382497787
-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,556.985656738281,0.0,0.124397866427898,11.9388628005981,41.5411376953125,9.0042028427124,0.265073329210281
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,244.913909912109,0.0,0.398324877023697,3.0264139175415,9.21358585357666,28.6581439971924,0.589040040969849
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,351.144866943359,1.0,0.490968286991119,8.50565624237061,20.9343433380127,9.16777324676514,0.201653018593788
-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%2C1-2H3,564.863647460938,0.0,0.266177982091904,21.8641395568848,46.6198616027832,13.379487991333,0.160849094390869
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,351.476593017578,2.0,0.303148508071899,11.7984838485718,24.28151512146,6.30349349975586,0.15732116997242
-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%29,503.449310302734,4.0,0.241165667772293,14.8920698165894,30.4279308319092,9.21958446502686,0.164234414696693
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,1047.19787597656,1.0,0.174398750066757,61.6367645263672,91.6392364501953,0.0,0.135615482926369
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,462.831115722656,3.0,0.216754674911499,24.5489330291748,44.3730659484863,10.3828639984131,0.169248566031456
-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%29,627.062622070312,10.0,0.103633172810078,46.4598655700684,70.3461303710938,1.53470468521118,0.0652237832546234
-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,770.372253417969,0.0,0.145009070634842,12.6120700836182,40.0279312133789,5.72425651550293,0.171152427792549
-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,495.011779785156,1.0,0.277961194515228,11.9388628005981,42.3431358337402,3.40388822555542,0.225426197052002
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,290.715942382812,3.0,0.328821033239365,7.68003511428833,14.7599649429321,8.87107467651367,0.231578692793846
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,412.775451660156,4.0,0.222961068153381,30.232105255127,34.115894317627,3.15579009056091,0.242115512490273
-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%2C1H3,459.930633544922,2.0,0.323779463768005,16.6248989105225,36.1751022338867,7.08531665802002,0.132862970232964
-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%29,270.790313720703,6.0,0.162312388420105,26.275276184082,29.6367225646973,0.0,0.232512667775154
-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%29,707.958862304688,6.0,0.135113060474396,25.2497253417969,55.2942733764648,1.40831911563873,0.11162219196558
-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%2C1-4H3,742.928405761719,3.0,0.204955026507378,35.6897621154785,50.0242385864258,2.51569819450378,0.182491928339005
-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%29,450.3173828125,6.0,0.14729805290699,18.6752414703369,32.0447578430176,0.490226298570633,0.0990271121263504
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,358.068542480469,0.0,0.20497927069664,8.74565601348877,19.4143447875977,9.71460723876953,0.130218967795372
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,206.345825195312,0.0,0.5,4.53562116622925,6.46437883377075,26.3144702911377,0.333176523447037
-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%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,993.643920898438,4.0,0.0881693810224533,33.4753456115723,65.7446517944336,1.9865540266037,0.163326501846313
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,316.246185302734,2.0,0.363095372915268,6.75244903564453,19.607551574707,7.79595613479614,0.149083182215691
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,429.927093505859,3.0,0.238945618271828,19.0332775115967,26.8407230377197,3.01457071304321,0.0990718379616737
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,303.441955566406,3.0,0.300135612487793,11.5920696258545,23.7499294281006,9.30825138092041,0.197282612323761
-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%2C1H3,495.451171875,3.0,0.272582799196243,16.787691116333,35.6503105163574,3.60972476005554,0.097555711865425
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,309.703399658203,1.0,0.542313277721405,7.12882804870605,11.3491716384888,14.8730220794678,0.240013495087624
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,271.577423095703,4.0,0.258414387702942,8.61044883728027,19.3295516967773,10.0381517410278,0.230724766850471
-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%2C1-3H3,762.114196777344,1.0,0.212925404310226,35.5990028381348,66.9990005493164,2.14661121368408,0.0467898212373257
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,305.882202148438,0.0,0.16666667163372,2.51999998092651,16.6000003814697,8.5507173538208,0.5
-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%29,421.364440917969,3.0,0.20823435485363,15.9944839477539,32.7455177307129,0.110394142568111,0.104883171617985
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,413.183471679688,4.0,0.201304972171783,12.6648979187012,34.8551025390625,3.81822514533997,0.0829052925109863
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,232.009658813477,0.0,0.36738058924675,3.22320699691772,9.83679294586182,24.4497299194336,0.710292398929596
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,363.753234863281,0.0,0.445908278226852,10.8244485855103,20.4935512542725,5.46055316925049,0.201315388083458
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,303.190093994141,1.0,0.413690388202667,11.0948629379272,20.2231369018555,5.43124055862427,0.148024991154671
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,224.213729858398,4.0,0.259614020586014,8.3836555480957,21.4583435058594,7.20867490768433,0.230241656303406
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,285.407409667969,0.0,0.25,1.67999994754791,10.4799995422363,18.6903820037842,1.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,204.203659057617,2.0,0.5,12.5776557922363,13.978343963623,11.1637153625488,0.093886747956276
-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%2C1H3,425.780639648438,3.0,0.186586499214172,27.8825531005859,50.359447479248,6.45623254776001,0.152121692895889
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,433.977935791016,2.0,0.264956295490265,10.4520702362061,34.3479309082031,5.32206010818481,0.10936301201582
-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%29,373.883605957031,4.0,0.225942447781563,25.1641407012939,37.0958595275879,0.838473856449127,0.143753379583359
-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,552.595642089844,0.0,0.0701382607221603,15.3048982620239,48.055103302002,1.22860479354858,0.0722237750887871
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,234.43798828125,0.0,0.406662255525589,4.09320688247681,10.7067928314209,26.4916324615479,0.706184029579163
-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,289.432250976562,2.0,0.22842188179493,10.6616563796997,33.1823425292969,5.78962469100952,0.138346612453461
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,149.415130615234,4.0,0.363286316394806,5.69282817840576,9.99117183685303,12.9428224563599,0.227760478854179
-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%2C1-4H3,637.915100097656,3.0,0.235096111893654,26.9173469543457,47.2226524353027,7.04186248779297,0.147186368703842
-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%29,366.512969970703,2.0,0.319197446107864,17.4476909637451,28.9723091125488,8.04498672485352,0.200870364904404
-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%29,436.613830566406,3.0,0.255763560533524,17.7181053161621,34.4218940734863,9.18255519866943,0.164105772972107
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,260.66943359375,3.0,0.338021546602249,11.8900699615479,16.7099304199219,13.9776344299316,0.241918325424194
-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%29,398.968536376953,2.0,0.185972943902016,13.8336563110352,27.0223445892334,1.74248206615448,0.152077406644821
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,328.130493164062,1.0,0.51353257894516,6.31924200057983,17.8407573699951,10.7537202835083,0.210716232657433
-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%29,395.637847900391,6.0,0.311814188957214,21.7952766418457,39.7447242736816,10.887020111084,0.210690677165985
-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%29,481.873260498047,5.0,0.221474170684814,19.3361053466797,41.3058967590332,7.43003797531128,0.139373287558556
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,516.706420898438,3.0,0.259100258350372,28.3309326171875,43.5090675354004,1.13703870773315,0.0917294695973396
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,386.349609375,0.0,0.359306991100311,7.39924192428589,15.4007577896118,26.5011253356934,0.142974570393562
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,329.852386474609,0.0,0.254671931266785,6.72203493118286,16.5979652404785,11.4158554077148,0.254047274589539
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,306.240386962891,0.0,0.46854367852211,4.53962087631226,19.9023780822754,14.197582244873,0.286295801401138
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,261.145935058594,0.0,0.25,1.67999994754791,12.2399997711182,16.1352195739746,0.5
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,252.501098632812,1.0,0.780284762382507,10.9320697784424,14.5099296569824,32.8435592651367,0.421008199453354
-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%29,621.797302246094,2.0,0.224032878875732,19.0188980102539,38.9811019897461,1.07187390327454,0.198114201426506
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,142.621109008789,2.0,0.542436063289642,7.24682807922363,9.55117225646973,18.2903900146484,0.454169511795044
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,230.564193725586,4.0,0.288775503635406,7.21924209594727,11.9207582473755,16.4234256744385,0.196890890598297
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,535.135864257812,2.0,0.259790331125259,24.6425189971924,38.0974807739258,6.643883228302,0.25451523065567
-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%29,460.402862548828,5.0,0.171673163771629,25.9757251739502,46.6262741088867,8.74163341522217,0.139542371034622
-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%2C1-3H3,518.588134765625,3.0,0.254213362932205,29.2665538787842,47.5914459228516,0.781888484954834,0.0930694490671158
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,295.770111083984,1.0,0.489779651165009,8.29924201965332,17.8407573699951,13.7904930114746,0.155686259269714
-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%29,409.121551513672,4.0,0.243494555354118,15.5816564559937,25.6003437042236,5.67237854003906,0.160020217299461
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,323.700836181641,2.0,0.33808359503746,6.07924222946167,21.1207580566406,6.98012638092041,0.138910114765167
-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%2C17H2,464.954345703125,3.0,0.202907934784889,18.6121044158936,40.865894317627,0.173357635736465,0.194654867053032
-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%2C4-5H2,459.908813476562,0.0,0.1916214376688,13.2812767028809,31.1587238311768,8.81331539154053,0.196880087256432
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,531.208129882812,6.0,0.206955119967461,30.8576908111572,36.96630859375,7.08440399169922,0.162674844264984
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,445.544952392578,2.0,0.286995559930801,14.078483581543,34.2215156555176,6.12821960449219,0.117761731147766
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,394.479095458984,5.0,0.159031242132187,23.9633121490479,44.236686706543,0.54348349571228,0.141142174601555
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,277.593078613281,1.0,0.354353904724121,11.6196556091309,22.7783432006836,7.12466716766357,0.340491086244583
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,172.445190429688,2.0,0.241906017065048,9.70365619659424,24.3823432922363,8.86641216278076,0.191587507724762
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,250.952117919922,2.0,0.413182497024536,10.8192415237427,14.3807582855225,11.2200288772583,0.206047922372818
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,120.973403930664,2.0,0.32166463136673,7.01282787322998,13.5111722946167,11.4508047103882,0.249284565448761
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,354.082153320312,1.0,0.469850182533264,13.5516910552979,25.6083087921143,12.4267301559448,0.193095520138741
-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%2C1-2H3,641.808837890625,1.0,0.248343825340271,21.756519317627,42.1994819641113,6.08946561813354,0.0884008780121803
-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%2C1H3,370.088806152344,3.0,0.236165687441826,13.2812767028809,36.4387245178223,3.99950098991394,0.153319329023361
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,175.761642456055,2.0,0.361522018909454,3.31120705604553,12.3307933807373,12.0666036605835,0.390266239643097
-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%2C21-22H2,574.37841796875,3.0,0.198703557252884,17.264518737793,48.0754814147949,7.59628868103027,0.122992366552353
-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%2C2H3,702.994689941406,2.0,0.274389863014221,29.3813819885254,54.1406173706055,5.88417720794678,0.154402643442154
-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%29,1011.57415771484,16.0,0.0701452046632767,44.7465896606445,99.1574096679688,1.39657998085022,0.0689190328121185
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,295.481475830078,2.0,0.425365328788757,9.61207008361816,14.1479301452637,12.1396741867065,0.2207190990448
-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%29,449.634368896484,9.0,0.135082826018333,26.3368988037109,52.3251037597656,3.50077509880066,0.121322743594646
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,336.140319824219,1.0,0.297167658805847,14.7640695571899,26.6739292144775,7.75210523605347,0.163438007235527
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,465.743560791016,2.0,0.280671060085297,17.7904834747314,31.5655155181885,5.49132394790649,0.116886273026466
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,353.682800292969,0.0,0.491586685180664,8.07244873046875,13.8875513076782,34.2148933410645,0.290856301784515
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,314.330444335938,0.0,0.5,6.95282793045044,12.2871723175049,40.1812171936035,0.168603703379631
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,300.200927734375,2.0,0.364396899938583,13.9848976135254,20.3351020812988,13.8554954528809,0.189083307981491
-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%2Fh1-5H3,646.94921875,0.0,0.125847011804581,20.1661052703857,39.2338943481445,4.82045316696167,0.136591956019402
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,281.622711181641,0.0,0.16666667163372,6.559241771698,14.5607576370239,2.88803458213806,0.16666667163372
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,377.83935546875,0.0,0.16666667163372,9.07924175262451,27.6407585144043,8.81879997253418,0.108260042965412
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,294.887359619141,2.0,0.377007991075516,9.61207008361816,21.1879291534424,8.09467124938965,0.154730126261711
-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%2C1-2H3,629.874816894531,1.0,0.212721720337868,38.8197975158691,55.6562042236328,5.40380144119263,0.107027642428875
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,391.156219482422,1.0,0.363657981157303,11.3652772903442,29.554723739624,7.11184597015381,0.149490654468536
-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%29,630.6552734375,12.0,0.0887326970696449,42.9474182128906,78.3845825195312,2.70389676094055,0.052032433450222
-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%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%2C1-5H3,500.539245605469,6.0,0.13845020532608,49.0591087341309,81.6708908081055,3.72210192680359,0.0744908526539803
-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%2C1-3H3,580.36083984375,2.0,0.223976761102676,23.7945194244385,45.841480255127,1.21831333637238,0.199655324220657
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,305.127868652344,0.0,0.293559193611145,6.559241771698,11.0407581329346,13.8572931289673,0.181896656751633
-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%2C1H3,415.322570800781,2.0,0.236823976039886,13.0108633041382,36.7091369628906,9.32086849212646,0.161840945482254
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,365.503143310547,0.0,0.123182572424412,8.74565601348877,22.9343433380127,1.62704885005951,0.125589475035667
-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%2C1-4H3,618.531921386719,6.0,0.148823067545891,31.5677967071533,58.6822052001953,4.84015226364136,0.0803022682666779
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,535.94287109375,2.0,0.322016716003418,21.8641395568848,29.6158599853516,4.87486600875854,0.164783552289009
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,178.542663574219,3.0,0.384911775588989,7.51724195480347,10.5227575302124,17.4403038024902,0.275110989809036
-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%29,447.340362548828,5.0,0.212946712970734,17.7181053161621,34.8618965148926,4.35262823104858,0.127654105424881
-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%29,518.606323242188,2.0,0.296468198299408,14.1852769851685,34.716724395752,7.87739181518555,0.188881888985634
-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%29,424.301910400391,2.0,0.272296249866486,17.6104831695557,31.0095157623291,6.87065315246582,0.17135551571846
-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%29,462.831115722656,3.0,0.216754674911499,24.5489330291748,44.3730659484863,10.3828639984131,0.169248566031456
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,331.067901611328,0.0,0.339970588684082,8.07244873046875,19.1675510406494,23.4344215393066,0.149595350027084
-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%29,273.671661376953,2.0,0.40080863237381,15.8520698547363,18.8079299926758,6.06766128540039,0.170866325497627
-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%29,921.213500976562,14.0,0.0708436220884323,78.5640029907227,128.377990722656,0.724299013614655,0.0467664711177349
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,152.189483642578,2.0,0.382776528596878,3.98441410064697,10.8175859451294,14.1604518890381,0.354477733373642
-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%2C16-17H2,481.651519775391,2.0,0.249430686235428,12.6384840011597,37.4415168762207,9.19027137756348,0.102954588830471
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,210.272323608398,2.0,0.515679061412811,8.74565601348877,11.0543441772461,17.7243995666504,0.263350993394852
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,519.861206054688,2.0,0.308597147464752,21.8641395568848,29.6158599853516,0.109067231416702,0.168968960642815
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,425.05908203125,1.0,0.366758733987808,11.3652772903442,29.554723739624,7.75579023361206,0.150490432977676
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,333.126373291016,0.0,0.371445685625076,4.53962087631226,12.0603790283203,28.06858253479,0.390548408031464
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,340.966888427734,1.0,0.344212561845779,14.7364835739136,21.5635166168213,2.42295742034912,0.0949890539050102
-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%29,601.447937011719,2.0,0.188812732696533,32.7525901794434,53.1894111633301,3.53817915916443,0.11564339697361
-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%2C1-4H3,604.052551269531,2.0,0.258293598890305,28.0105533599854,46.7894477844238,2.54847049713135,0.0585708767175674
-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%29,674.701416015625,20.0,0.0622641332447529,54.0569686889648,103.355033874512,1.47353899478912,0.0515727698802948
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,314.33740234375,0.0,0.476484477519989,5.21282815933228,12.3071718215942,35.8941497802734,0.231378927826881
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,274.452117919922,0.0,0.326859712600708,3.86641407012939,13.5735864639282,20.0552616119385,0.558782637119293
-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%29,422.517578125,2.0,0.27266526222229,18.6628971099854,32.7771034240723,7.20610332489014,0.223621264100075
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,667.114685058594,3.0,0.151633962988853,29.9205532073975,64.3554458618164,2.090087890625,0.132530823349953
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,178.278869628906,3.0,0.34726619720459,7.38203477859497,11.317964553833,9.70184230804443,0.298696279525757
-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,522.498840332031,0.0,0.305923640727997,11.6644487380981,33.6535491943359,3.18001055717468,0.125786408782005
-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%29,453.906188964844,7.0,0.139427900314331,20.5645198822021,40.1554794311523,2.55423736572266,0.0840854421257973
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,271.755065917969,0.0,0.5,3.0264139175415,7.45358610153198,45.0043601989746,0.500762104988098
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,272.369567871094,1.0,0.77616161108017,15.0344839096069,17.603515625,10.3226623535156,0.123332180082798
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,286.285308837891,2.0,0.427290380001068,17.2208976745605,21.4991016387939,13.9818878173828,0.227923065423965
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,668.470153808594,3.0,0.325070351362228,20.4293117523193,27.7506885528564,12.3033962249756,0.239992961287498
-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%2C1-2H3,468.299621582031,2.0,0.222817689180374,20.0033111572266,39.1126861572266,2.77302503585815,0.0797325149178505
-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%29,397.844543457031,4.0,0.234623789787292,22.977725982666,34.0022735595703,0.829228937625885,0.149167090654373
-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%2C3-4H2,365.760314941406,3.0,0.230439200997353,16.1816558837891,33.3183441162109,7.84892559051514,0.273214757442474
-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%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,177.228469848633,2.0,0.552758157253265,5.33082818984985,9.55117225646973,31.2477188110352,0.325980395078659
-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%2C3H2,472.349945068359,0.0,0.142608597874641,11.2656564712524,39.5343437194824,7.12050151824951,0.212239563465118
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,325.818420410156,1.0,0.427527099847794,9.17886257171631,24.7011375427246,7.89500331878662,0.175745636224747
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,184.703002929688,0.0,0.429665774106979,6.559241771698,16.164758682251,15.0140552520752,0.259644895792007
-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%2C9-10H2,422.984680175781,4.0,0.199459344148636,17.6744842529297,39.9655151367188,6.95846033096313,0.181211099028587
-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%29,1188.82983398438,16.0,0.0690142884850502,73.4192123413086,112.31078338623,0.011792691424489,0.0462505519390106
-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%29,476.318176269531,5.0,0.274479508399963,12.7768630981445,24.9851379394531,9.53657531738281,0.198022246360779
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,259.878356933594,3.0,0.283540487289429,16.7896919250488,24.8323097229004,9.46379566192627,0.236818790435791
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,325.267242431641,1.0,0.443878471851349,10.3636560440063,15.3763437271118,1.86948192119598,0.122495785355568
-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%2C1-6H3,578.942565917969,9.0,0.120464108884335,49.6230392456055,72.1289596557617,1.4408860206604,0.0816337987780571
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,93.4386215209961,2.0,0.271101921796799,7.12262105941772,13.4013786315918,8.86333465576172,0.2115718126297
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,219.042373657227,1.0,0.671462893486023,7.74603509902954,10.853964805603,23.7907848358154,0.421717315912247
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,281.844909667969,0.0,0.481271296739578,8.77324199676514,14.8447580337524,11.6364450454712,0.159382924437523
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,333.645782470703,0.0,0.139904662966728,10.9320697784424,20.7479305267334,1.94471740722656,0.140554934740067
-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%29,387.651123046875,3.0,0.252102106809616,17.7181053161621,34.4218940734863,8.43482303619385,0.161911249160767
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,184.384460449219,3.0,0.350320219993591,8.97244930267334,14.4115514755249,13.0096454620361,0.205584391951561
-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%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%29,945.15234375,3.0,0.148322567343712,31.3809337615967,67.0950698852539,2.00220370292664,0.127829790115356
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,209.230728149414,2.0,0.39274725317955,9.29282760620117,15.6091718673706,14.2384996414185,0.250124216079712
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,290.749084472656,1.0,0.565301597118378,8.17724227905273,10.5227575302124,4.77840852737427,0.138189539313316
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,450.883178710938,1.0,0.339121103286743,11.4750699996948,29.4449291229248,7.47097969055176,0.139150008559227
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,201.80290222168,4.0,0.324373096227646,9.27044868469238,15.6535511016846,5.85675096511841,0.192047834396362
-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%2C1H3,1454.18920898438,5.0,0.0929680615663528,61.6755218505859,118.720474243164,0.301829218864441,0.0808625519275665
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,330.685424804688,1.0,0.49341893196106,8.50565624237061,20.9343433380127,9.3879222869873,0.202622637152672
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,191.853652954102,2.0,0.342811048030853,4.53962087631226,13.664379119873,6.77543163299561,0.298995167016983
-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%2C1-2H3,509.893676757812,4.0,0.17981643974781,25.7048625946045,39.1591377258301,1.59262108802795,0.287738502025604
-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%29,377.649017333984,4.0,0.209673345088959,16.2648983001709,32.4751014709473,11.4800491333008,0.0993306338787079
-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%2C1-6H3,1051.50903320312,7.0,0.099928416311741,63.8826942443848,95.503303527832,0.461027324199677,0.0778286159038544
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,257.976623535156,2.0,0.409587323665619,14.21169090271,21.1303081512451,9.83324241638184,0.257579475641251
-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%29,404.291290283203,4.0,0.233011990785599,15.0844488143921,29.2555503845215,7.58485317230225,0.157428368926048
-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%29,522.339965820312,4.0,0.182485312223434,41.9954528808594,68.2885513305664,2.54651761054993,0.11506749689579
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,741.55322265625,6.0,0.146346852183342,41.9590377807617,59.1629638671875,3.71767044067383,0.0988014787435532
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,330.370269775391,2.0,0.315056979656219,9.61207008361816,21.1879291534424,6.55111074447632,0.164114952087402
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,277.593078613281,1.0,0.354353904724121,11.6196556091309,22.7783432006836,7.12466716766357,0.340491086244583
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,215.068954467773,1.0,1.0,6.28882789611816,6.98917198181152,52.2871971130371,0.187773495912552
-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%29,450.542449951172,3.0,0.244077041745186,19.9045181274414,37.5154800415039,8.34603691101074,0.156769096851349
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,380.728973388672,2.0,0.310149908065796,10.2284488677979,21.8915500640869,3.93704223632812,0.146474212408066
-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%29,343.139587402344,5.0,0.211434304714203,13.9892416000366,26.490758895874,8.32158756256104,0.209901332855225
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,275.081848144531,2.0,0.372716456651688,7.42565584182739,18.0943431854248,6.77305936813354,0.153498813509941
-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,441.403076171875,0.0,0.143333062529564,8.40603542327881,36.1939659118652,9.13556671142578,0.199757322669029
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,222.033111572266,2.0,0.465003460645676,6.28882789611816,14.8311719894409,22.5789241790771,0.286902904510498
-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%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%2C1-4H3,568.254638671875,3.0,0.229445099830627,26.7821407318115,46.2578582763672,7.81506586074829,0.153807818889618
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,301.220977783203,0.0,0.5,5.21282815933228,10.5471715927124,36.4759864807129,0.198054999113083
-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%29,90.5170059204102,7.0,0.160442620515823,14.6928634643555,22.4731369018555,4.37274694442749,0.132578030228615
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,313.160217285156,3.0,0.293685853481293,9.8664493560791,17.853551864624,7.81073522567749,0.211747899651527
-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%2C1-2H3,475.959716796875,0.0,0.0776126235723495,17.4913120269775,45.8686866760254,1.0641942024231,0.0791637524962425
-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%29,407.153350830078,2.0,0.259665191173553,14.0348634719849,29.6451377868652,10.0185794830322,0.173182725906372
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,566.312316894531,2.0,0.205830737948418,37.8566246032715,61.661376953125,3.78673934936523,0.170805588364601
-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%29,517.141845703125,7.0,0.147143453359604,32.8249320983887,44.9570655822754,4.1653356552124,0.144197314977646
-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%2C1-6H2,741.487670898438,4.0,0.148298472166061,38.324104309082,50.9798965454102,0.679962873458862,0.239105775952339
-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%29,288.755523681641,6.0,0.153296291828156,19.1368980407715,34.1031036376953,5.54007863998413,0.129555895924568
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,300.838745117188,2.0,0.384097784757614,7.42565584182739,12.8143444061279,15.2946529388428,0.20003280043602
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,446.854278564453,1.0,0.305756390094757,12.6080703735352,31.869930267334,4.32767486572266,0.122446238994598
-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%29,458.864044189453,2.0,0.168365985155106,15.8114490509033,38.2685508728027,7.74371814727783,0.214147239923477
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,323.579528808594,0.0,0.5,0.839999973773956,7.88000011444092,42.0889625549316,0.5
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,254.347076416016,2.0,0.367468804121017,13.5120697021484,23.1719303131104,10.0883502960205,0.195151627063751
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,517.310241699219,0.0,0.455862015485764,11.3928632736206,15.7451372146606,7.45191669464111,0.215010657906532
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,323.398895263672,0.0,0.456997215747833,8.07244873046875,13.8875513076782,30.7813892364502,0.188508883118629
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,212.746566772461,1.0,0.736854016780853,6.75603485107422,10.7059650421143,27.2382259368896,0.392007440328598
-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%29,335.646606445312,4.0,0.162827834486961,8.80882835388184,34.7951736450195,3.74218130111694,0.13060587644577
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,412.543731689453,2.0,0.226301282644272,13.118483543396,31.3215160369873,2.87266802787781,0.15037402510643
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,393.751617431641,1.0,0.336024343967438,11.0948629379272,29.023136138916,7.49299049377441,0.135117962956429
-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%29,250.015655517578,8.0,0.148254826664925,20.2941055297852,32.9958953857422,5.02855587005615,0.0891048386693001
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,403.966552734375,0.0,0.354042232036591,7.29562091827393,26.0223789215088,4.81954050064087,0.135009005665779
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,384.243408203125,0.0,0.16666667163372,2.51999998092651,23.6399993896484,9.4163999557495,0.16666667163372
-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%29,509.879974365234,5.0,0.169479683041573,29.9773826599121,52.3026161193848,2.50499963760376,0.102789171040058
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,411.273712158203,4.0,0.223942279815674,10.3912420272827,22.168758392334,4.73219537734985,0.168795615434647
-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%29,371.238647460938,4.0,0.214430093765259,17.078483581543,35.2815170288086,7.82488918304443,0.146045953035355
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,368.480499267578,2.0,0.310662299394608,13.118483543396,20.7615165710449,4.98661947250366,0.159336507320404
-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%2C15H2,379.514770507812,3.0,0.246772617101669,11.0948629379272,33.3451385498047,5.56006097793579,0.158551320433617
-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%29,391.907287597656,6.0,0.196721315383911,24.4208984375,39.3591003417969,4.40337991714478,0.160878926515579
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,271.535034179688,2.0,0.456663727760315,9.43324184417725,12.6447582244873,5.3581690788269,0.418607264757156
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,462.454681396484,2.0,0.294637829065323,11.7984838485718,31.3215160369873,6.22198247909546,0.120897382497787
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,366.625335693359,0.0,0.604933142662048,10.6616563796997,20.216344833374,19.3985137939453,0.138233885169029
-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%29,384.357757568359,3.0,0.264376759529114,15.5316905975342,31.3283081054688,9.31269931793213,0.169619515538216
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,316.067047119141,3.0,0.406947672367096,14.9512424468994,12.8267583847046,6.88410806655884,0.393882721662521
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,302.267578125,2.0,0.410623252391815,14.7640695571899,18.8319301605225,4.74779796600342,0.115014210343361
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,259.921722412109,3.0,0.317749559879303,14.0764837265015,19.8035163879395,14.6505680084229,0.227410063147545
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,227.83268737793,2.0,0.495842397212982,12.7768630981445,16.7031364440918,21.8734741210938,0.358125895261765
\ No newline at end of file
+SMILES,TPSA,FPSA-3,DPSA-3,apol,RNCG,WPSA-1,WNSA-3,bpol,WPSA-2,RPSA,RNCS,nHBAcc,WPSA-3,RPCG,THSA,PNSA-1,RHSA,FNSA-2,PNSA-3,PPSA-1,PPSA-3,FPSA-2
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0293876323848963,27.5603866577148,12.5539646148682,0.377663969993591,64.5807723999023,-6.0881872177124,5.88603496551514,22.4106941223145,0.0,26.2731113433838,0.0,3.72813415527344,0.187073335051537,356.175018310547,174.857513427734,1.0,-0.170362085103989,-17.0932464599609,181.317504882812,10.4671401977539,0.176656007766724
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0182696804404259,36.0071640014648,16.8939647674561,0.3819200694561,34.1016807556152,-9.4707384109497,8.46603488922119,15.32594871521,0.0,23.1904544830322,0.0,1.78537857532501,0.173232227563858,312.607696533203,203.519927978516,1.0,-0.292589575052261,-30.2959213256836,109.087776184082,5.71124267578125,0.156829595565796
+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%29,88.4751052856445,0.0470089204609394,45.8117942810059,32.1947212219238,0.210286468267441,147.160202026367,-11.1278839111328,17.3052768707275,194.643218994141,0.192082479596138,7.07911062240601,5.0,9.97348499298096,0.143205851316452,372.134857177734,141.120147705078,0.807917535305023,-0.405232787132263,-24.1590175628662,319.489837646484,21.6527767181396,0.917429268360138
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,29.1338787078857,0.0418618842959404,34.0571784973145,30.2991027832031,0.331758260726929,155.62353515625,-6.84805202484131,19.1368980407715,162.302017211914,0.0647163391113281,4.75239372253418,0.0,8.48374366760254,0.101118057966232,421.044219970703,104.484848022461,0.935283660888672,-0.242056950926781,-15.2118721008301,345.693267822266,18.8453044891357,0.800857365131378
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,54.4346694946289,0.02575976960361,24.417049407959,13.3627576828003,0.448252946138382,40.9748916625977,-4.89050531387329,9.9172420501709,23.1916675567627,0.1893510222435,18.8422241210938,2.0,2.12891292572021,0.578370928764343,233.045532226562,144.949020385742,0.8106489777565,-0.285378664731979,-17.011625289917,142.531173706055,7.40542411804199,0.280618339776993
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,91.031608581543,0.0688576921820641,47.9371223449707,19.3295516967773,0.312163054943085,73.7204208374023,-8.33369922637939,8.31244945526123,81.0957107543945,0.270640432834625,8.71224880218506,4.0,7.7902512550354,0.199549213051796,245.324645996094,117.1826171875,0.729359567165375,-0.383242577314377,-24.7764053344727,219.173629760742,23.1607151031494,0.716801464557648
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,47.0355339050293,0.0536118410527706,46.6028747558594,34.4151000976562,0.275504916906357,171.515319824219,-9.88230991363525,13.9848976135254,188.285614013672,0.0936463996767998,5.97211694717407,2.0,13.5247955322266,0.113046564161777,455.231872558594,160.785308837891,0.90635359287262,-0.351419270038605,-19.6753959655762,341.482086181641,26.9274806976318,0.746357917785645
+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%29,168.056640625,0.0515173375606537,71.0754623413086,39.0143089294434,0.198499113321304,219.073776245117,-23.8858757019043,19.3636913299561,380.442474365234,0.29008162021637,3.27875709533691,6.0,17.2911682128906,0.140928372740746,411.285949707031,201.200576782227,0.70991837978363,-0.60310423374176,-41.2292747497559,378.142028808594,29.8461875915527,1.13349103927612
+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%29,122.343978881836,0.0419731251895428,78.5690002441406,43.046272277832,0.185648679733276,211.76887512207,-32.2431297302246,22.795726776123,376.777770996094,0.201354280114174,7.0106463432312,4.0,15.4958257675171,0.155233219265938,485.261566162109,259.075347900391,0.798645734786987,-0.758625626564026,-53.0658950805664,348.530181884766,25.5031032562256,1.02056777477264
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,66.3120727539062,0.0239659305661917,57.2638893127441,70.7861328125,0.150228843092918,663.174072265625,-33.5430183410645,47.289867401123,1375.02502441406,0.0644858703017235,0.0941236317157745,4.0,25.3425521850586,0.141805157065392,962.00732421875,383.408813476562,0.935514152050018,-0.773066997528076,-32.6192588806152,644.910583496094,24.6446304321289,1.300332903862
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,28.4503860473633,0.0432119369506836,22.7198619842529,11.8427581787109,0.838823616504669,62.6083641052246,-2.98101687431335,8.47524166107178,26.3508949279785,0.10381542891264,23.8648548126221,1.0,3.24531054496765,0.210752800107002,245.597381591797,45.589900970459,0.89618456363678,-0.0700173079967499,-10.8777275085449,228.457855224609,11.842134475708,0.35086727142334
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,0.0349353812634945,26.0947151184082,43.2015151977539,0.0818469971418381,126.326705932617,-4.51744031906128,13.118483543396,94.4064483642578,0.0,1.09136652946472,0.0,7.86003255844116,0.0842571407556534,474.328704833984,208.001373291016,1.0,-0.327712714672089,-9.52385997772217,266.327331542969,16.5708541870117,0.419607073068619
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,27.6852855682373,0.0394014231860638,23.5297889709473,13.2339649200439,0.643164932727814,68.0833587646484,-3.49682569503784,6.78603506088257,27.9474124908447,0.0868474617600441,17.8062038421631,1.0,4.00401449203491,0.203332528471947,291.095306396484,105.206214904785,0.913152515888214,-0.135472178459167,-10.9693813323975,213.574371337891,12.5604085922241,0.275015950202942
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,18.8495559692383,0.0383920110762119,21.0896587371826,22.5147228240967,0.487739443778992,81.2040176391602,-2.79103803634644,11.3652772903442,50.3164405822754,0.0576412305235863,9.19367218017578,1.0,4.10559988021851,0.200294524431229,308.165588378906,78.6963424682617,0.942358791828156,-0.149114221334457,-8.5348892211914,248.318817138672,12.5547695159912,0.470515727996826
+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%2C1H3,5.12619543075562,0.0376299098134041,45.9643173217773,50.4314460754395,0.239826425909996,317.531707763672,-13.896411895752,28.3665542602539,455.255767822266,0.00763186393305659,1.22939717769623,1.0,16.9770526885986,0.0527256280183792,666.55712890625,198.943084716797,0.992368161678314,-0.424651503562927,-20.6889343261719,472.740234375,25.2753829956055,1.00908172130585
+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%2C1-4H3,101.438217163086,0.022411173209548,53.1162109375,66.9649963378906,0.170813784003258,277.838775634766,-24.8300304412842,36.9130020141602,489.371520996094,0.158342450857162,0.583749890327454,4.0,9.19756889343262,0.147010937333107,539.187316894531,206.926284790039,0.841657519340515,-0.568927943706512,-38.7590408325195,433.69921875,14.3571691513062,1.192422747612
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,51.4908599853516,0.0339899733662605,27.1512680053711,24.5926876068115,0.429684996604919,104.66349029541,-5.37150573730469,19.4073123931885,95.0987014770508,0.142708763480186,13.6197156906128,2.0,4.424964427948,0.23135744035244,309.319915771484,70.7321319580078,0.857291221618652,-0.178121626377106,-14.8873205184937,290.078643798828,12.2639474868774,0.730492293834686
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,54.1952781677246,0.0492713376879692,40.9428863525391,8.50237941741943,0.644758880138397,31.8198833465576,-7.20780086517334,4.65762090682983,14.8524675369263,0.214048832654953,34.9428901672363,1.0,3.15857744216919,0.300661385059357,198.995910644531,127.51586151123,0.785951137542725,-0.235079973936081,-28.4678192138672,125.675323486328,12.4750680923462,0.231686875224113
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0051409644074738,34.8512153625488,15.0867929458618,0.225695297122002,5.07476329803467,-9.62832355499268,3.19320702552795,3.11865019798279,0.0,12.4867143630981,0.0,0.428046762943268,0.500237584114075,288.551483154297,270.964447021484,1.0,-0.577085137367249,-33.3677825927734,17.587028503418,1.48343288898468,0.0374558828771114
+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%29,146.129272460938,0.0395660549402237,82.0176544189453,54.5802383422852,0.168481737375259,276.679016113281,-38.0969390869141,31.8037605285645,646.752624511719,0.207950070500374,8.95338249206543,6.0,19.5379505157471,0.0937473028898239,556.583984375,308.983612060547,0.792049944400787,-1.0278252363205,-54.2140617370605,393.729614257812,27.8035907745361,1.30973052978516
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,88.7873611450195,0.0830524787306786,42.7171516418457,10.5227575302124,0.45930016040802,63.9459342956543,-5.40780878067017,5.89924192428589,48.3584442138672,0.307057857513428,15.8010597229004,3.0,6.94407653808594,0.289791762828827,200.367797851562,68.0076904296875,0.692942142486572,-0.177863344550133,-18.7021007537842,221.147476196289,24.0150527954102,0.578376173973083
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,19.5858669281006,0.0383971855044365,21.2131538391113,22.5147228240967,0.487908631563187,80.253173828125,-2.83638787269592,11.3652772903442,49.711238861084,0.0601568855345249,9.55611324310303,1.0,4.07018661499023,0.200358912348747,305.993927001953,79.0867156982422,0.939843118190765,-0.150466039776802,-8.71180534362793,246.493087768555,12.5013484954834,0.468964189291
+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%2C1-5H3,26.2123928070068,0.0227693151682615,80.329216003418,113.044410705566,0.121911883354187,1154.09155273438,-66.8901214599609,66.9135894775391,2950.45190429688,0.0194602031260729,0.788124024868011,3.0,41.311279296875,0.104098469018936,1320.76196289062,490.171447753906,0.980539798736572,-0.930329859256744,-49.6595344543457,856.802917480469,30.6696834564209,1.62618482112885
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,51.4897880554199,0.0422663278877735,38.4740600585938,27.2055168151855,0.338667839765549,143.0419921875,-8.7504243850708,16.9504833221436,133.268463134766,0.115924082696438,8.71896743774414,0.0,8.33852767944336,0.170934543013573,392.678375244141,122.123458862305,0.884075939655304,-0.256162464618683,-19.7007007598877,322.044708251953,18.7733573913574,0.675511240959167
+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%2C17H2,70.7957305908203,0.0346138067543507,55.8246078491211,38.1115493774414,0.228440493345261,112.205871582031,-19.3762016296387,11.4884490966797,147.582168579102,0.140027806162834,4.50784540176392,3.0,8.84779262542725,0.148967191576958,434.787658691406,283.649932861328,0.859972178936005,-0.737918138504028,-38.3244438171387,221.933456420898,17.5001659393311,0.57736212015152
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,55.4302444458008,0.0608456023037434,41.4517402648926,21.9899291992188,0.332431435585022,107.715316772461,-6.98244047164917,11.5280704498291,112.452728271484,0.147302508354187,5.43421316146851,2.0,8.61593627929688,0.118950508534908,320.871856689453,90.0552062988281,0.852697491645813,-0.249841600656509,-18.5554122924805,286.246887207031,22.8963279724121,0.794139325618744
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,0.025316009297967,23.0053863525391,19.6915512084961,0.243461221456528,56.4246139526367,-4.85508632659912,8.90844917297363,29.3653125762939,0.0,9.4919605255127,0.0,2.81155228614807,0.24844266474247,333.254058837891,163.939956665039,1.0,-0.256020903587341,-14.5687236785889,169.314102172852,8.43666362762451,0.264413565397263
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,80.9895935058594,0.0431140065193176,33.5877113342285,18.1191368103027,0.265187621116638,73.3090057373047,-6.28745317459106,24.0248622894287,79.2669219970703,0.258961111307144,3.83653903007507,4.0,4.21704006195068,0.419031977653503,231.758499145508,78.3453598022461,0.741038858890533,-0.270865201950073,-20.103889465332,234.402740478516,13.4838228225708,0.810406029224396
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,74.7144317626953,0.0525993965566158,40.2934722900391,25.6343097686768,0.25900411605835,94.8184127807617,-7.69960403442383,21.3476905822754,100.083702087402,0.204684779047966,7.98836278915405,4.0,7.00839614868164,0.316032499074936,290.307495117188,105.261024475098,0.795315206050873,-0.304382234811783,-21.0935382843018,259.760894775391,19.1999320983887,0.751147925853729
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,0.0326550379395485,20.1547775268555,22.0815162658691,0.208656489849091,102.431266784668,-2.9970166683197,13.118483543396,50.2484397888184,0.0,8.63554668426514,0.0,4.40774774551392,0.116024285554886,367.39501953125,88.5908508300781,1.0,-0.118289351463318,-8.15747737884521,278.804168701172,11.9972991943359,0.372268289327621
+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%2918,8.45968723297119,0.0037331753410399,77.953987121582,43.7599983215332,0.0877137333154678,4.35817098617554,-39.1687164306641,5.03999996185303,7.85615873336792,0.0164211802184582,3.39490938186646,0.0,0.990782380104065,0.126115366816521,506.709564208984,506.709564208984,0.98357880115509,-1.77302622795105,-76.0307693481445,8.45968723297119,1.92321717739105,0.0296012721955776
+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%2C1H3,50.0912895202637,0.0305842217057943,48.1422843933105,44.2943077087402,0.200345665216446,167.357727050781,-17.4248065948486,17.0856914520264,239.359527587891,0.0887995958328247,9.01487445831299,3.0,9.73194980621338,0.143894895911217,514.002380371094,267.409362792969,0.911200404167175,-0.678001046180725,-30.8899173736572,296.684295654297,17.2523651123047,0.752225935459137
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,118.141677856445,0.0503811128437519,46.7129135131836,22.7851371765137,0.338392823934555,95.7328720092773,-10.5457448959351,11.158863067627,101.958045959473,0.303898930549622,12.2294073104858,2.0,7.61404991149902,0.205735564231873,270.611511230469,142.497039794922,0.696101069450378,-0.390384256839752,-27.1270961761475,246.256164550781,19.5858192443848,0.674642264842987
+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,47.2759628295898,0.0403963401913643,42.9888572692871,29.7335510253906,0.244399026036263,116.982948303223,-11.261890411377,14.1244487762451,142.490631103516,0.101393796503544,0.561455309391022,2.0,8.78213310241699,0.193092212080956,418.984924316406,215.364990234375,0.898606181144714,-0.562613189220428,-24.1536254882812,250.895904541016,18.8352336883545,0.655433058738708
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,0.0286893900483847,23.2636699676514,18.3783435821533,0.276108384132385,82.3066482543945,-4.60036373138428,11.9816560745239,47.7766456604004,0.0,1.36618661880493,2.0,3.35462498664856,0.079826757311821,341.949005126953,101.250373840332,1.0,-0.171876311302185,-13.4533624649048,240.698623657227,9.8103084564209,0.408594965934753
+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%2C3-4H2,114.029403686523,0.0369062013924122,69.1530456542969,37.9251365661621,0.194431900978088,139.206115722656,-27.6385707855225,17.6948623657227,199.481292724609,0.197310030460358,5.46521615982056,3.0,12.3263559341431,0.188113421201706,463.890563964844,337.045562744141,0.802689969539642,-0.83572769165039,-47.82421875,240.874389648438,21.3288288116455,0.597264647483826
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0187640897929668,36.1850242614746,15.1539649963379,0.336679548025131,27.1255054473877,-8.64684391021729,6.72603511810303,13.7988586425781,0.0,22.0680618286133,0.0,1.46544110774994,0.192337721586227,279.460510253906,182.396682739258,1.0,-0.332018136978149,-30.9412021636963,97.0638275146484,5.24382209777832,0.17668604850769
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,77.1064682006836,0.0559482015669346,34.765266418457,7.96075820922852,0.506360113620758,40.8839797973633,-5.19396591186523,5.23924207687378,21.8991622924805,0.308532655239105,30.2297401428223,2.0,3.49434232711792,0.261896342039108,172.807006835938,86.3209228515625,0.691467344760895,-0.185012355446815,-20.7830562591553,163.592544555664,13.9822092056274,0.350629270076752
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,92.7087249755859,0.0508434362709522,95.3750686645508,22.9287929534912,0.362385421991348,142.215438842773,-39.7123870849609,3.19320702552795,139.775115966797,0.148604840040207,22.0442142486572,0.0,19.7883815765381,0.221260190010071,531.152038574219,395.900573730469,0.851395189762115,-0.623708367347717,-63.6558456420898,227.960220336914,31.7192268371582,0.359132349491119
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,64.5737152099609,0.0370932929217815,29.6019649505615,24.6571025848389,0.348448485136032,130.582550048828,-5.90576839447021,18.24289894104,105.957908630371,0.162581995129585,13.4760007858276,3.0,5.85143089294434,0.25725257396698,332.602600097656,68.3990631103516,0.837418019771576,-0.139738187193871,-14.8693866729736,328.777252197266,14.7325773239136,0.671686589717865
+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%2C1-2H3,16.9508228302002,0.0247354283928871,59.6011734008789,41.7276878356934,0.177592813968658,209.267761230469,-28.7336101531982,25.5923118591309,319.042175292969,0.0254362374544144,0.0,1.0,10.9848785400391,0.273385167121887,649.453674316406,352.379364013672,0.974563777446747,-0.806154608726501,-43.1173706054688,314.025115966797,16.4838008880615,0.718409836292267
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.377383828163147,0.0110182128846645,27.1807460784912,8.96679306030273,0.333333343267441,5.4525785446167,-5.6478099822998,2.35320711135864,1.96507048606873,0.00164756597951055,22.854040145874,0.0,0.578085482120514,0.712559044361115,228.677963256836,205.250717163086,0.998352408409119,-0.322938948869705,-24.6569652557373,23.8046321868896,2.52378058433533,0.0374539159238338
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.5904313325882,0.0234984718263149,24.255241394043,32.4951019287109,0.370579421520233,118.181999206543,-6.09349679946899,21.1248989105225,84.0791625976562,0.00368023570626974,0.589381098747253,1.0,4.38852119445801,0.136465519666672,430.564300537109,158.683258056641,0.996319770812988,-0.261233508586884,-14.100266456604,273.471496582031,10.1549758911133,0.450204491615295
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,102.472640991211,0.088776245713234,50.5709037780762,7.42917203903198,0.458762109279633,35.4230766296387,-7.06200361251831,3.7128279209137,26.9926452636719,0.41803166270256,25.8818130493164,3.0,5.33450651168823,0.287248551845551,142.658645629883,100.624732971191,0.581968307495117,-0.312798857688904,-28.8090667724609,144.506546020508,21.7618350982666,0.449208498001099
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,72.2202072143555,0.0369797274470329,35.9650573730469,24.111930847168,0.346717715263367,87.9759979248047,-8.27688789367676,13.8060703277588,78.9261169433594,0.193193331360817,4.65071392059326,2.0,5.16769552230835,0.288289874792099,301.603302001953,138.482513427734,0.806806683540344,-0.332341730594635,-22.1411647796631,235.34098815918,13.8238916397095,0.564790666103363
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,44.5626182556152,0.0389963760972023,51.4692230224609,34.115894317627,0.222920119762421,129.811599731445,-15.4413261413574,30.232105255127,176.35791015625,0.0966439843177795,1.44746065139771,4.0,8.2911729812622,0.242071062326431,416.538177490234,179.575347900391,0.90335601568222,-0.529093325138092,-33.4879608154297,281.525451660156,17.9812602996826,0.829474866390228
+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%29,136.499649047852,0.0529336035251617,48.1291694641113,23.167516708374,0.261501520872116,88.9380416870117,-10.3800048828125,16.0564842224121,118.054100036621,0.388064622879028,7.9685754776001,5.0,6.54917335510254,0.195351764559746,215.245010375977,98.8963623046875,0.611935377120972,-0.37320402264595,-29.5100574493408,252.848297119141,18.6191120147705,0.95417058467865
+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,0.0,0.0123863806948066,60.4846420288086,49.2367935180664,0.110931016504765,73.1285552978516,-34.4716148376465,12.7032070159912,65.4545288085938,0.0,6.4122486114502,0.0,5.37599229812622,0.107774540781975,658.805358886719,547.803588867188,1.0,-0.744252741336823,-52.3244285583496,111.001762390137,8.16021347045898,0.15080837905407
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,22.982442855835,0.0381377153098583,40.6528663635254,18.3383445739746,0.357280254364014,56.4789352416992,-9.29305934906006,13.4176559448242,56.3906135559082,0.0692242309451103,2.18761134147644,2.0,4.20369148254395,0.147497594356537,309.017547607422,161.882720947266,0.930775761604309,-0.486836045980453,-27.9911441802979,170.117279052734,12.6617221832275,0.511600136756897
+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%2C1H3,88.8927688598633,0.0380755886435509,59.2027053833008,37.2034797668457,0.231047660112381,153.261199951172,-20.1488475799561,22.4805183410645,261.614929199219,0.176668807864189,5.51401901245117,4.0,9.63961696624756,0.122897759079933,414.267761230469,198.563522338867,0.82333117723465,-0.673632800579071,-40.0445709228516,304.597015380859,19.1581344604492,1.03335452079773
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,30.1592903137207,0.0304369833320379,48.2490768432617,32.4683074951172,0.253031075000763,189.377014160156,-18.2555656433105,18.4716911315918,225.445770263672,0.0483354292809963,1.95997595787048,3.0,11.8498458862305,0.108870349824429,593.798950195312,320.449157714844,0.951664566993713,-0.611390113830566,-29.2576713562012,303.509094238281,18.9914073944092,0.579069912433624
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,69.5666427612305,0.0584260188043118,41.9301109313965,18.0943431854248,0.34882789850235,78.5940093994141,-7.52245283126831,7.42565584182739,60.05224609375,0.195390224456787,15.1744470596313,2.0,7.40632390975952,0.192207485437393,286.472869873047,135.294326782227,0.804609775543213,-0.290349572896957,-21.1281394958496,220.745193481445,20.8019714355469,0.473732143640518
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0236642304807901,16.9232406616211,29.0842742919922,0.266992032527924,147.5693359375,-2.94200849533081,21.295726776123,90.0476837158203,0.0,0.047181386500597,1.0,4.11518430709839,0.0736788734793663,417.011901855469,63.1387214660645,1.0,-0.0923897475004196,-7.0549750328064,353.873199462891,9.86826610565186,0.517816185951233
+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%29,117.312255859375,0.05845932289958,55.9188995361328,27.6455154418945,0.298197209835052,143.783416748047,-13.3513126373291,13.7784843444824,188.560317993164,0.255381405353546,8.68764209747314,4.0,12.3356475830078,0.167110800743103,342.048736572266,146.353500366211,0.744618594646454,-0.417821198701859,-29.0649681091309,313.007476806641,26.853931427002,0.893597781658173
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,73.3382568359375,0.088584691286087,58.4002380371094,5.7480001449585,0.25,20.2742214202881,-9.37467765808105,4.81199979782104,13.5399141311646,0.265287607908249,11.9306402206421,0.0,6.76995706558228,0.5,203.109848022461,203.109848022461,0.734712421894073,-0.490669518709183,-33.9111671447754,73.3382568359375,24.489070892334,0.177169382572174
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,92.8651351928711,0.0582509748637676,41.517406463623,19.2583446502686,0.436047166585922,88.0504531860352,-7.39641904830933,10.6616563796997,72.7744750976562,0.257192224264145,14.8520812988281,0.0,7.59439039230347,0.263501137495041,268.207733154297,117.215034484863,0.742807805538177,-0.268309414386749,-20.4845600128174,243.857849121094,21.0328464508057,0.558199405670166
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,108.567535400391,0.036832582205534,60.0724639892578,30.6511726379395,0.229636758565903,100.801490783691,-21.1887378692627,11.8088283538818,119.94841003418,0.210434690117836,7.66463851928711,3.0,9.8038673400879,0.277622014284134,407.352783203125,320.538421630859,0.789565324783325,-0.739307284355164,-41.0697860717773,195.381896972656,19.0026779174805,0.450639486312866
+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%2C1H3,197.339721679688,0.041570458561182,74.6642837524414,52.9282379150391,0.153866082429886,240.123550415039,-30.054817199707,32.8717613220215,611.566223144531,0.323995441198349,3.93497443199158,7.0,15.4218330383301,0.11800279468298,411.742034912109,214.843124389648,0.676004528999329,-0.898368716239929,-49.3444709777832,394.238616943359,25.3198089599609,1.64851272106171
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,117.695960998535,0.0523997507989407,41.8200416564941,12.6515512466431,0.349160969257355,53.0927200317383,-7.65882015228271,9.56844902038574,49.5508003234863,0.413419485092163,13.6725988388062,3.0,4.24688482284546,0.295053899288177,166.99299621582,98.195182800293,0.586580514907837,-0.321910589933395,-26.9024124145508,186.493774414062,14.9176301956177,0.611377477645874
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,62.9103927612305,0.0378320887684822,30.9008617401123,8.38037872314453,0.745722830295563,46.1554069519043,-5.66018486022949,3.93962097167969,15.9315586090088,0.226827636361122,46.9137153625488,1.0,2.91013550758362,0.416630834341049,214.438507080078,110.932479858398,0.773172378540039,-0.138060033321381,-20.4081745147705,166.416412353516,10.4926881790161,0.207112058997154
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0117784207686782,36.0416374206543,13.5735864639282,0.25,10.6059846878052,-8.92556762695312,3.86641407012939,5.98558187484741,0.0,15.3477277755737,0.0,0.870043933391571,0.354643374681473,271.785980224609,232.7626953125,1.0,-0.483327746391296,-32.8404273986816,39.0232925415039,3.2012095451355,0.0810311958193779
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,35.7552528381348,0.044087640941143,22.5090579986572,11.0543441772461,0.497684478759766,62.0604209899902,-2.79349374771118,8.74565601348877,32.4942207336426,0.120086319744587,10.685694694519,2.0,3.9084939956665,0.268374055624008,261.990997314453,89.3123016357422,0.879913687705994,-0.157056674361229,-9.38212966918945,208.433944702148,13.1269292831421,0.366533368825912
+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,220.525482177734,0.0573239475488663,88.4452819824219,47.7431030273438,0.195106759667397,249.554885864258,-33.302375793457,18.178897857666,460.975189208984,0.338051229715347,6.81772565841675,2.0,24.3943119049072,0.159760817885399,431.81787109375,269.791900634766,0.66194874048233,-0.763948619365692,-51.0503807067871,382.551452636719,37.3948974609375,1.08324098587036
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,64.0227508544922,0.0630500614643097,43.5131874084473,20.656343460083,0.332759171724319,75.4344100952148,-7.50092744827271,8.08565616607666,77.8538513183594,0.180197969079018,9.29654788970947,3.0,7.95892477035522,0.212690487504005,291.268432617188,142.974060058594,0.819802045822144,-0.415320515632629,-21.1120548248291,212.317138671875,22.4011325836182,0.616752922534943
+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%2C1H3,207.871475219727,0.0666341334581375,71.8615951538086,37.7723083496094,0.264260560274124,311.182098388672,-18.430212020874,15.8296909332275,354.46240234375,0.315776824951172,9.03853416442871,1.0,28.8752708435059,0.209171205759048,450.41455078125,185.570419311523,0.684223175048828,-0.321106970310211,-27.9972705841064,472.715606689453,43.8643226623535,0.817976653575897
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,20.9406776428223,0.030228354036808,43.1581077575684,20.8671722412109,0.422529369592667,41.4203491210938,-11.5897750854492,4.97282791137695,29.3263778686523,0.0583921447396278,8.84805202484131,1.0,3.88765001296997,0.175448760390282,337.680816650391,243.122711181641,0.94160783290863,-0.479991853237152,-32.317569732666,115.49878692627,10.8405380249023,0.228026732802391
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,18.4961261749268,0.0348951853811741,20.8127956390381,25.6083087921143,0.471282511949539,97.6148147583008,-2.98348188400269,13.5516910552979,62.5971221923828,0.0518336184322834,8.71690082550049,1.0,4.44328355789185,0.19353649020195,338.340362548828,83.2803497314453,0.948166370391846,-0.149662122130394,-8.36092090606689,273.55615234375,12.4518747329712,0.49160447716713
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0,0.0185454767197371,56.9108963012695,24.1639995574951,0.143447697162628,33.8514213562012,-22.1786613464355,3.35599994659424,29.870532989502,0.0,5.83779001235962,0.0,3.89172387123108,0.203607723116875,458.091278076172,384.194580078125,1.0,-0.740057229995728,-48.4153747558594,73.8966751098633,8.49552059173584,0.142343923449516
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0422445610165596,42.3413772583008,10.7267932891846,0.384534329175949,41.1505508422852,-9.6534824371338,2.35320711135864,14.4777603149414,0.0,32.1631278991699,0.0,5.19577264785767,0.531400680541992,350.703155517578,233.365875244141,1.0,-0.234111845493317,-27.5260772705078,117.337272644043,14.8153009414673,0.11771234869957
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,154.442367553711,0.0514095053076744,72.5373001098633,27.8695163726807,0.212026298046112,77.9703521728516,-20.9430732727051,15.6984844207764,142.815124511719,0.38140282034874,5.74239301681519,4.0,8.42963027954102,0.114851489663124,250.490051269531,212.380905151367,0.618597149848938,-0.96067750453949,-51.7199211120605,192.551513671875,20.8173751831055,0.870981872081757
+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%29,99.3083267211914,0.0571211278438568,65.0833129882812,36.9703102111816,0.337852209806442,405.390808105469,-16.9259624481201,15.5316905975342,417.792327880859,0.134613081812859,12.4311685562134,2.0,31.0880584716797,0.21260978281498,638.423278808594,188.221755981445,0.86538690328598,-0.262940794229507,-22.9432506561279,549.509887695312,42.140064239502,0.767650723457336
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,10.1954336166382,0.0218396354466677,33.7035751342773,23.7235164642334,0.471962869167328,76.2380523681641,-9.4233636856079,15.8744840621948,59.9802513122559,0.0277988519519567,4.81186580657959,1.0,2.93767046928406,0.0953378081321716,356.561920166016,158.886810302734,0.97220116853714,-0.340836048126221,-25.6937274932861,207.870544433594,8.00984764099121,0.44591349363327
+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%29,203.119842529297,0.0807278156280518,91.5469284057617,33.1586875915527,0.137538269162178,165.697540283203,-25.4696941375732,22.707311630249,473.803588867188,0.414907395839691,3.21188569068909,9.0,19.3475303649902,0.0746685117483139,286.434814453125,151.088775634766,0.585092604160309,-0.882497191429138,-52.026252746582,338.465850830078,39.5206756591797,1.97695136070251
+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%2C13-14H2,137.867172241211,0.060013547539711,69.5928726196289,32.9255142211914,0.226853340864182,154.571899414062,-19.8325290679932,11.7984838485718,244.458984375,0.273419260978699,7.68802547454834,2.0,15.2585325241089,0.137753054499626,366.366394042969,197.685317993164,0.726580739021301,-0.620037734508514,-39.33203125,306.548248291016,30.2608432769775,0.961484968662262
+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%29,106.590759277344,0.03972352668643,50.0118980407715,35.9614791870117,0.267105460166931,196.068984985352,-15.3564567565918,22.1185188293457,287.941070556641,0.200705721974373,6.78531932830811,3.0,11.2038526535034,0.143079861998558,424.489044189453,161.890518188477,0.799294292926788,-0.44766828417778,-28.9155330657959,369.189300537109,21.096363067627,1.02090191841125
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,72.5708236694336,0.0597694478929043,53.0134429931641,33.890308380127,0.215298101305962,148.485870361328,-11.7108631134033,14.1476907730103,213.682540893555,0.154162704944611,2.96761965751648,3.0,13.2447786331177,0.0862710773944855,398.170959472656,155.312225341797,0.84583729505539,-0.474795758724213,-24.8774662017822,315.429534912109,28.1359748840332,0.964280903339386
+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%2920,41.9208869934082,0.0118699604645371,86.988151550293,40.2019996643066,0.161628842353821,16.7479228973389,-42.2962112426758,5.15799999237061,30.3830986022949,0.0800557509064674,6.77562475204468,1.0,3.25480651855469,0.125341817736626,481.725311279297,491.662902832031,0.91994422674179,-1.7033371925354,-80.7724914550781,31.9832782745361,6.21565961837769,0.110804185271263
+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%29,182.249420166016,0.0370898507535458,93.2420349121094,73.2429656982422,0.132708176970482,865.056945800781,-58.1631965637207,42.9170379638672,2251.48388671875,0.158716171979904,2.03330540657043,4.0,48.9040756225586,0.101643837988377,966.023132324219,394.917510986328,0.841283857822418,-0.895128846168518,-50.6527786254883,753.355041503906,42.5892562866211,1.70757138729095
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,19.3796997070312,0.0422722026705742,22.9828205108643,19.4211368560791,0.505981922149658,68.0221786499023,-3.05645513534546,9.17886257171631,40.6299934387207,0.0621591731905937,9.80577850341797,1.0,4.10902261734009,0.207780539989471,292.395690917969,93.598518371582,0.937840819358826,-0.179317772388458,-9.80338859558105,218.176864624023,13.1794319152832,0.417987287044525
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,117.903518676758,0.0437874644994736,63.4411430358887,22.7179641723633,0.276223540306091,83.8013000488281,-19.8325271606445,6.60403490066528,99.3977890014648,0.258358806371689,6.4977560043335,3.0,9.11920166015625,0.24678273499012,338.452209472656,272.724212646484,0.741641223430634,-0.708836674690247,-43.4584808349609,183.63151550293,19.9826602935791,0.477276116609573
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,119.217796325684,0.0677900314331055,46.9396057128906,16.164758682251,0.400645881891251,58.9209175109863,-8.05682563781738,6.559241771698,52.6131057739258,0.379225492477417,13.9315366744995,0.0,6.6996636390686,0.244030743837357,195.154006958008,126.947486877441,0.620774507522583,-0.360582768917084,-25.6283340454102,187.42431640625,21.3112735748291,0.532361686229706
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,39.2895431518555,0.0497050024569035,41.304084777832,20.1315517425537,0.317841172218323,65.1543121337891,-8.36570453643799,7.58844900131226,61.9849166870117,0.112347461283207,6.27200078964233,2.0,6.07893514633179,0.152903541922569,310.425018310547,163.407440185547,0.887652516365051,-0.444529920816422,-23.9215221405029,186.307113647461,17.3825626373291,0.506825685501099
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,110.100959777832,0.069485604763031,56.4855804443359,22.4231376647949,0.262751519680023,90.3203887939453,-11.4637393951416,9.83886337280273,115.222190856934,0.281280398368835,9.80255317687988,4.0,10.6462850570679,0.173533409833908,281.326812744141,160.681777954102,0.718719601631165,-0.523679196834564,-29.2869853973389,230.745986938477,27.1985950469971,0.75202602148056
+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%29,73.86669921875,0.0535615645349026,46.1829452514648,23.2963447570801,0.221707463264465,113.440582275391,-9.91890621185303,14.3236560821533,137.997146606445,0.182346656918526,4.73412227630615,5.0,8.78931427001953,0.12629446387291,331.222686767578,125.050994873047,0.817653357982635,-0.3755242228508,-24.4857215881348,280.038391113281,21.6972217559814,0.840946555137634
+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%29,160.145401000977,0.0499765463173389,79.3842391967773,44.9403076171875,0.155796647071838,232.570877075195,-30.2831916809082,22.5996913909912,504.289733886719,0.251547068357468,0.656168341636658,5.0,20.2561340332031,0.126748040318489,476.496429443359,271.333038330078,0.74845290184021,-0.924128353595734,-47.5670776367188,365.308807373047,31.81715965271,1.2441987991333
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,78.6277542114258,0.0515446625649929,29.4068012237549,14.9431371688843,0.520833790302277,82.671875,-4.07715082168579,9.83886337280273,42.3366203308105,0.236180275678635,16.6868495941162,0.0,5.71278953552246,0.483215779066086,254.286407470703,84.5862426757812,0.763819754123688,-0.130114555358887,-12.2468528747559,248.327911376953,17.159948348999,0.381989717483521
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,90.1912002563477,0.0388433150947094,43.0597839355469,25.8787231445312,0.285560727119446,108.875511169434,-11.4096765518188,13.941276550293,131.517044067383,0.205845847725868,1.07348275184631,2.0,7.45693492889404,0.18167807161808,347.958038330078,189.659652709961,0.794154167175293,-0.522883296012878,-26.0406169891357,248.48957824707,17.0191669464111,0.685074746608734
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,56.542106628418,0.039090733975172,30.2082939147949,25.4523086547852,0.320646792650223,128.349334716797,-5.83314371109009,19.0656909942627,126.227966308594,0.143144562840462,3.16868472099304,3.0,6.0991325378418,0.294728338718414,338.457916259766,70.0650253295898,0.8568554520607,-0.174448058009148,-14.7674522399902,324.934997558594,15.4408407211304,0.809023857116699
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,50.7170867919922,0.0456519052386284,40.9900894165039,25.8479309082031,0.359598189592361,122.397117614746,-9.16518974304199,14.5320701599121,99.7530212402344,0.120495982468128,11.6607360839844,2.0,8.08765029907227,0.230515018105507,370.185638427734,130.106048583984,0.879504024982452,-0.251924604177475,-21.7750778198242,290.796691894531,19.2150115966797,0.563070237636566
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,8.83572959899902,0.0324571207165718,31.3833465576172,30.7899303436279,0.30444672703743,103.848602294922,-7.56691741943359,12.55006980896,88.2694320678711,0.0192483607679605,2.69000887870789,1.0,6.83923149108887,0.157541796565056,450.202301025391,232.807098388672,0.980751633644104,-0.431079357862473,-16.4842929840088,226.230926513672,14.8990526199341,0.418902546167374
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,42.7943840026855,0.0491460934281349,41.6003646850586,19.607551574707,0.364190459251404,73.6962661743164,-8.62620544433594,6.75244903564453,60.9398040771484,0.117824696004391,7.75511074066162,2.0,6.48320722579956,0.150138646364212,320.409454345703,160.297775268555,0.882175326347351,-0.364949345588684,-23.7503147125244,202.90608215332,17.8500499725342,0.461955517530441
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0177407879382372,21.2545757293701,20.5987224578857,0.265893131494522,98.5089569091797,-5.64702701568604,13.2812767028809,47.0718154907227,0.0,9.64715385437012,0.0,2.8060941696167,0.208365708589554,397.708312988281,150.016830444336,1.0,-0.180243894457817,-14.1989164352417,247.691482543945,7.05565881729126,0.297599107027054
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,110.287841796875,0.0703433454036713,46.6232452392578,10.8847579956055,0.515052974224091,61.7961387634277,-7.57893848419189,8.47524166107178,47.1514282226562,0.385938942432404,17.9097785949707,2.0,5.7443528175354,0.275024473667145,175.477157592773,69.5169067382812,0.614061057567596,-0.185615807771683,-26.521577835083,216.248092651367,20.1016674041748,0.577400028705597
+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%2C1-4H3,123.343482971191,0.0321670509874821,54.756721496582,70.2545471191406,0.173713371157646,333.826690673828,-22.1160926818848,45.1034507751465,753.019287109375,0.187145829200745,4.59096384048462,5.0,13.9727973937988,0.117290712893009,535.7333984375,152.570373535156,0.812854170799255,-0.522178709506989,-33.5561637878418,506.506469726562,21.2005577087402,1.73354041576385
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,161.23747253418,0.0708568915724754,74.2421340942383,17.6551723480225,0.212510630488396,77.8601684570312,-18.3808555603027,7.86482810974121,109.001220703125,0.401880025863647,4.31241989135742,2.0,11.4056797027588,0.140734255313873,239.970489501953,207.143600463867,0.598119974136353,-0.722799777984619,-45.8137855529785,194.064361572266,28.4283485412598,0.677161574363708
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0197377298027277,32.2686004638672,21.7287578582764,0.194819450378418,58.6761360168457,-9.63411808013916,9.0712423324585,38.1639595031738,0.0,8.86608219146729,0.0,3.0494270324707,0.202244848012924,393.0615234375,243.78173828125,1.0,-0.403396904468536,-24.5104598999023,149.27978515625,7.75814199447632,0.247020155191422
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0300931669771671,19.2143230438232,14.1343441009521,0.274197518825531,72.4348449707031,-3.06366205215454,8.74565601348877,26.0104808807373,0.0,12.8398590087891,0.0,3.27464127540588,0.171055272221565,329.873870849609,110.290420532227,1.0,-0.12005789577961,-9.28737354278564,219.583450317383,9.9269495010376,0.239030063152313
+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%29,142.919174194336,0.0561130605638027,75.9128570556641,39.7187232971191,0.215536266565323,187.554992675781,-25.1371765136719,15.0852766036987,317.380065917969,0.247031316161156,5.72696685791016,4.0,18.78196144104,0.129583105444908,435.627593994141,254.363830566406,0.752968668937683,-0.743991374969482,-43.4488220214844,324.182952880859,32.4640312194824,0.948206007480621
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,27.479118347168,0.041966401040554,20.7557716369629,15.9079303741455,0.471505552530289,76.2122116088867,-2.4785430431366,12.2520704269409,48.5832672119141,0.0937750190496445,6.88794469833374,2.0,3.60356998443604,0.193905726075172,265.553253173828,32.9511833190918,0.906224966049194,-0.0716832280158997,-8.45825576782227,260.081207275391,12.2975149154663,0.565790295600891
+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%2C1H3,51.8628349304199,0.0386544279754162,38.1036224365234,40.0130653381348,0.233708947896957,211.532302856445,-9.35409641265869,24.3049335479736,288.220001220703,0.0990841537714005,2.22302556037903,3.0,10.5901803970337,0.198366895318031,471.559234619141,119.28874206543,0.900915861129761,-0.310523748397827,-17.8710403442383,404.133331298828,20.2325820922852,1.05201041698456
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,78.2107620239258,0.0418074950575829,51.7893981933594,22.9055519104004,0.227560520172119,93.3323135375977,-14.5938415527344,22.6784496307373,117.494850158691,0.180425122380257,4.49110078811646,4.0,7.85584878921509,0.363705605268478,355.269653320312,218.171234130859,0.819574892520905,-0.633599460124969,-33.6666679382324,215.309188842773,18.122730255127,0.625287652015686
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,103.611778259277,0.0378152318298817,51.03125,25.6507225036621,0.324988603591919,75.2639007568359,-13.778450012207,19.4472770690918,91.0126953125,0.277616798877716,15.2249794006348,3.0,5.26736688613892,0.173536017537117,269.60693359375,171.557067871094,0.722383201122284,-0.555853664875031,-36.9179000854492,201.661651611328,14.1133518218994,0.653394043445587
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,163.23616027832,0.0574058443307877,61.5680732727051,20.4359302520752,0.272417098283768,76.1181564331055,-14.3469724655151,13.8060703277588,109.91625213623,0.476979047060013,8.26240825653076,4.0,6.72342109680176,0.146140590310097,178.993057250977,119.810585021973,0.52302098274231,-0.50553560256958,-41.9221153259277,222.418640136719,19.6459579467773,0.938485860824585
+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%29,115.748672485352,0.048260785639286,48.6653747558594,34.2591018676758,0.217442318797112,117.830833435059,-11.9189052581787,17.9448986053467,188.139129638672,0.276183634996414,7.25142955780029,4.0,8.47677326202393,0.13725620508194,303.351715087891,137.948608398438,0.723816335201263,-0.52555650472641,-28.4392585754395,281.151794433594,20.2261142730713,1.07113194465637
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,9.81197929382324,0.0272144209593534,35.1495628356934,22.1939659118652,0.178326770663261,52.1811332702637,-9.54120063781738,6.72603511810303,32.5899200439453,0.0252879653126001,11.515341758728,0.0,4.09717512130737,0.469980090856552,378.197845458984,253.525772094727,0.974712014198303,-0.408083617687225,-24.5901012420654,134.48405456543,10.5594625473022,0.216470062732697
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,95.2842254638672,0.0555683076381683,37.1914138793945,8.75596523284912,0.552041709423065,41.1522445678711,-5.90520286560059,5.46603488922119,25.987850189209,0.367858350276947,19.8405609130859,2.0,3.72827506065369,0.346942931413651,163.740005493164,100.150131225586,0.632141649723053,-0.244167566299438,-22.7978782653809,158.874099731445,14.3935375213623,0.387337535619736
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,126.784423828125,0.069809764623642,58.1105308532715,11.8563442230225,0.427302539348602,79.5491790771484,-11.6739683151245,7.42565584182739,73.4173965454102,0.374291151762009,22.7075252532959,3.0,8.00993156433105,0.227306678891182,211.947647094727,103.88809967041,0.625708818435669,-0.283056259155273,-34.4637260437012,234.843963623047,23.6468067169189,0.639862060546875
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,53.6826591491699,0.0439439825713634,37.5370712280273,16.6963443756104,0.513765335083008,92.7380142211914,-7.92436170578003,9.70365619659424,53.796703338623,0.140744581818581,27.5802917480469,1.0,6.392991065979,0.245679840445518,327.736358642578,138.279525756836,0.85925543308258,-0.210306853055954,-20.7760009765625,243.139465332031,16.7610702514648,0.369786441326141
+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%2C1H2,43.4283866882324,0.020930228754878,68.0558700561523,40.3363456726074,0.291356205940247,83.4374618530273,-29.6666622161865,13.1816558837891,105.478164672852,0.0837346538901329,9.58360576629639,1.0,5.63003253936768,0.181461408734322,475.214538574219,357.766418457031,0.916265368461609,-0.872032284736633,-57.200553894043,160.876510620117,10.8553152084351,0.392125964164734
+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,0.0,0.0217656437307596,45.6980094909668,38.6943435668945,0.151251628994942,85.2712478637695,-17.5832462310791,10.4256563186646,73.5190353393555,0.0,10.6438302993774,0.0,5.603431224823,0.206479996442795,507.389251708984,339.330383300781,1.0,-0.576605379581451,-34.654354095459,168.058837890625,11.0436534881592,0.285573095083237
+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%29,167.973907470703,0.0286558493971825,61.038761138916,42.7570686340332,0.206293284893036,245.632064819336,-27.3152179718018,30.1849327087402,390.172210693359,0.262663871049881,7.51412296295166,5.0,11.7191553115845,0.182953238487244,471.527496337891,255.402069091797,0.737336158752441,-0.634386897087097,-42.7133026123047,384.099334716797,18.3254566192627,0.954054832458496
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,37.6775398254395,0.0363871417939663,22.4296436309814,10.0827579498291,0.910916030406952,40.3106651306152,-3.19865345954895,8.47524166107178,16.4949378967285,0.168181896209717,34.3210716247559,1.0,1.82622587680817,0.192297324538231,186.350967407227,44.0930633544922,0.831818103790283,-0.0805374160408974,-14.277886390686,179.935440063477,8.15175724029541,0.328657925128937
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,87.5543365478516,0.0370935276150703,46.0133781433105,52.275447845459,0.2025196403265,259.880676269531,-14.2591524124146,26.9245548248291,422.559204101562,0.145078539848328,0.968944907188416,2.0,13.5097436904907,0.179089859127998,515.941772460938,172.870895385742,0.854921460151672,-0.465758711099625,-23.6275787353516,430.625244140625,22.3858013153076,1.16021525859833
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,7.21584558486938,0.04319217056036,31.7750606536865,20.7615165710449,0.293639183044434,130.061553955078,-5.6637487411499,13.118483543396,112.142913818359,0.0166868008673191,0.0,2.0,8.07668876647949,0.163795292377472,425.212493896484,131.658157348633,0.983313202857971,-0.262516438961029,-13.097541809082,300.770202636719,18.6775188446045,0.599713087081909
+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%2C1-2H3,406.979888916016,0.0409719385206699,149.251663208008,77.0934448242188,0.0916309207677841,482.899383544922,-110.475082397461,27.8825531005859,2064.10986328125,0.393867492675781,2.90181350708008,8.0,43.7453765869141,0.0510170608758926,626.3115234375,565.950500488281,0.606132507324219,-2.34116363525391,-106.915710449219,467.340942382812,42.3359527587891,1.93324625492096
+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%29,274.238830566406,0.0671125277876854,97.969841003418,38.4318962097168,0.144395083189011,174.756683349609,-33.8174743652344,18.3141040802002,420.103637695312,0.489679545164108,4.4288477897644,8.0,21.0492935180664,0.120889738202095,285.798492431641,247.992614746094,0.510320484638214,-1.06449699401855,-60.3843231201172,312.044708251953,37.5855178833008,1.33943772315979
+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%2C1H3,58.6086120605469,0.0321418233215809,58.6848754882812,44.261100769043,0.230252236127853,263.457763671875,-25.1717205047607,19.0188980102539,424.42626953125,0.0850955322384834,3.37702083587646,3.0,15.2468404769897,0.188046604394913,630.13037109375,306.217071533203,0.914904475212097,-0.716252207756042,-36.5475463867188,382.521911621094,22.1373271942139,0.894731879234314
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,62.1778450012207,0.0440913923084736,51.4906387329102,27.2959308624268,0.217134490609169,89.995864868164,-13.8190784454346,18.0040702819824,125.350128173828,0.148755297064781,4.31671857833862,4.0,7.70336151123047,0.2974873483181,355.8095703125,202.67985534668,0.851244688034058,-0.675382137298584,-33.0609893798828,215.307586669922,18.4296474456787,0.717461049556732
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,64.1179428100586,0.0358043275773525,37.1933174133301,7.95396518707275,1.0,197.16926574707,-9.5954532623291,6.12603521347046,61.8268547058105,0.134348124265671,64.1179428100586,1.0,8.15514087677002,0.389146417379379,413.13427734375,64.1179428100586,0.865651845932007,-0.0421278737485409,-20.1056232452393,413.13427734375,17.0876960754395,0.271444618701935
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0230205804109573,19.2188110351562,10.7939653396606,0.547146081924438,37.8146858215332,-3.43881559371948,5.88603496551514,9.62440013885498,0.0,43.3073654174805,0.0,1.55308365821838,0.3219895362854,259.740264892578,114.153732299805,1.0,-0.111857205629349,-13.2394399642944,145.586547851562,5.97937154769897,0.142657652497292
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,51.9739265441895,0.0438400730490685,44.3339347839355,11.595965385437,0.601967394351959,83.5492401123047,-10.4465351104736,6.84403514862061,41.7274551391602,0.139037951827049,31.2866115570068,1.0,6.12598085403442,0.286625176668167,321.837158203125,150.304504394531,0.86096203327179,-0.200816422700882,-27.9460277557373,223.506576538086,16.3879051208496,0.29861906170845
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0274417325854301,15.7677774429321,18.4699306488037,0.387785345315933,86.2894515991211,-2.23121619224548,12.55006980896,36.2526893615723,0.0,1.97587132453918,1.0,2.85209488868713,0.107013434171677,322.386016845703,54.727237701416,1.0,-0.0713197588920593,-6.92094564437866,267.658782958984,8.84683132171631,0.348809093236923
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,17.4358386993408,0.032346460968256,17.9523601531982,28.3915157318115,0.326152205467224,119.699783325195,-2.09647727012634,25.3984832763672,92.1392059326172,0.0449462793767452,0.230543419718742,3.0,4.8677134513855,0.157511442899704,370.490356445312,79.3629150390625,0.955053746700287,-0.157477885484695,-5.40432024002075,308.563293457031,12.5480394363403,0.612274587154388
+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%29,101.962379455566,0.0538557805120945,74.1408767700195,45.841480255127,0.226218432188034,338.013488769531,-25.2467308044434,21.8785190582275,537.761291503906,0.13431678712368,0.618474662303925,3.0,31.0349903106689,0.182699471712112,657.15625,313.84765625,0.865683197975159,-0.657755851745605,-33.2579498291016,445.27099609375,40.882926940918,0.933190286159515
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0303369630128145,19.7029590606689,7.70037889480591,0.631549954414368,26.2440891265869,-2.87800717353821,3.69962096214294,5.79837226867676,0.0,49.3531455993652,0.0,1.49313461780548,0.369666755199432,221.852035522461,103.556579589844,1.0,-0.103130906820297,-12.9726419448853,118.295463562012,6.73031711578369,0.11780920624733
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0217727869749069,17.5723915100098,9.03396511077881,0.790209472179413,29.3190689086914,-2.77218461036682,5.88603496551514,6.4458384513855,0.0,57.3295783996582,0.0,1.00709462165833,0.226532354950905,215.069152832031,78.745231628418,1.0,-0.0804961994290352,-12.8897361755371,136.323913574219,4.6826548576355,0.139355197548866
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0196399986743927,16.2098541259766,9.9039649963379,0.74269026517868,29.8920955657959,-2.62962055206299,6.75603485107422,5.77761745452881,0.0,59.5255889892578,0.0,0.966740310192108,0.234540984034538,221.862640380859,87.1302032470703,1.0,-0.0759061574935913,-11.8524713516235,134.732437133789,4.35738182067871,0.117376305162907
+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%2B1,138.40739440918,0.0589830577373505,66.5607986450195,35.0678939819336,0.190218016505241,130.779556274414,-18.1392192840576,18.3141040802002,250.809356689453,0.300775706768036,3.82453846931458,4.0,12.4899406433105,0.114248722791672,321.7607421875,175.968627929688,0.699224293231964,-0.733369112014771,-39.4186782836914,284.199493408203,27.1421241760254,1.1844334602356
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,21.3235607147217,0.0450329780578613,22.9000053405762,19.4211368560791,0.50722873210907,65.9286346435547,-2.81713485717773,9.17886257171631,39.3100128173828,0.0710843428969383,10.8159217834473,1.0,4.05230569839478,0.208133935928345,278.651947021484,80.1954345703125,0.928915679454803,-0.159401714801788,-9.39121627807617,219.780059814453,13.5087890625,0.436849296092987
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,0.0246663261204958,33.1167831420898,13.64075756073,0.449470728635788,74.7758407592773,-8.83170795440674,7.39924192428589,28.5055465698242,0.0,31.072717666626,0.0,3.32244229316711,0.199925646185875,367.008819580078,163.264801025391,1.0,-0.169583722949028,-24.0640239715576,203.744003295898,9.05275917053223,0.211629599332809
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,72.5747146606445,0.0564813949167728,53.5284042358398,32.1235160827637,0.258128225803375,168.734970092773,-12.6454105377197,13.7144842147827,202.568435668945,0.145304262638092,3.52857542037964,2.0,14.0902719497681,0.103372484445572,426.892517089844,161.637298583984,0.854695737361908,-0.388509184122086,-25.317798614502,337.829925537109,28.2106056213379,0.812003314495087
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,47.3603515625,0.0552265867590904,35.0554504394531,17.1227588653564,0.507710754871368,62.0564994812012,-5.56108283996582,7.51724195480347,36.3476486206055,0.151986867189407,24.0453586578369,1.0,5.36248302459717,0.255588263273239,264.247833251953,112.459060668945,0.848013162612915,-0.211385250091553,-17.8463954925537,199.149124145508,17.209056854248,0.374333441257477
+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%2C1-3H2,0.0,0.0107959425076842,61.3845443725586,40.3743438720703,0.124163895845413,40.3997001647949,-25.4771900177002,12.105655670166,56.0794677734375,0.0,6.09553146362305,0.0,2.19376945495605,0.163230746984482,450.780578613281,361.158935546875,1.0,-1.11213850975037,-56.5179405212402,89.6216506958008,4.86660146713257,0.275977373123169
+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%2C2-3H3,89.9936752319336,0.030085414648056,59.7911605834961,59.7962036132812,0.189779549837112,334.799530029297,-27.3650093078613,34.4417953491211,521.631530761719,0.125920429825783,0.416162371635437,3.0,15.3669462203979,0.166522175073624,624.693176269531,246.230575561523,0.874079585075378,-0.53679096698761,-38.2895088195801,468.456268310547,21.5016498565674,1.0212504863739
+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%29,91.0792007446289,0.0475168824195862,53.0078735351562,24.8899307250977,0.344647526741028,123.61693572998,-14.1195297241211,15.8520698547363,123.595520019531,0.20719413459301,17.7949047088623,2.0,9.18187618255615,0.219496220350266,348.504669189453,158.370315551758,0.792805850505829,-0.360210865736008,-32.1202201843262,281.213562011719,20.8876552581787,0.639615893363953
+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%2C1-6H3,57.9091720581055,0.0194768495857716,52.4646987915039,83.0844421386719,0.132349222898483,763.267395019531,-34.1452217102051,69.9395599365234,1632.60217285156,0.0526395104825497,0.633218109607697,4.0,23.5716381072998,0.212210521101952,1042.19934082031,406.297515869141,0.947360515594482,-0.789973080158234,-31.038049697876,693.81103515625,21.4266471862793,1.34899187088013
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,70.2874603271484,0.0337623097002506,49.4789924621582,25.0191020965576,0.343967795372009,222.960830688477,-17.4706420898438,18.178897857666,201.88639831543,0.118484482169151,5.33871793746948,2.0,11.8813238143921,0.289350479841232,522.933288574219,217.372802734375,0.881515502929688,-0.3317930996418,-29.4504890441895,375.847961425781,20.0285034179688,0.573686182498932
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.0,0.012591746635735,54.6368141174316,38.8611373901367,0.130952432751656,75.4986953735352,-24.2581176757812,12.778862953186,94.6746978759766,0.0,5.72228908538818,0.0,3.17425656318665,0.19543331861496,502.085906982422,351.7158203125,1.0,-0.87843245267868,-48.3146781921387,150.370071411133,6.32213830947876,0.375558733940125
+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%2C1H2,0.0,0.0123744057491422,66.7387619018555,39.0407562255859,0.13970097899437,62.6505432128906,-31.7964992523193,9.9192419052124,75.1824188232422,0.0,7.44346570968628,0.0,3.45178771018982,0.191200703382492,528.153137207031,409.531219482422,1.0,-0.930504739284515,-60.2031784057617,118.621925354004,6.53558111190796,0.269523441791534
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,11.7809724807739,0.0389786064624786,27.1052303314209,27.5543441772461,0.372646331787109,104.140113830566,-4.53280687332153,10.065655708313,71.9777297973633,0.0283519141376019,4.39013624191284,1.0,6.73013544082642,0.193317487835884,403.745544433594,164.904449462891,0.97164809703827,-0.274292379617691,-10.9085855484009,250.622055053711,16.1966457366943,0.416870027780533
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,79.1280975341797,0.0408003218472004,57.0313377380371,33.1967239379883,0.381714940071106,161.953475952148,-18.9743900299072,12.4452772140503,152.785064697266,0.144954964518547,21.067626953125,0.0,12.1579074859619,0.230868622660637,466.752471923828,249.19758605957,0.855045020580292,-0.430662274360657,-34.7592353820801,296.682983398438,22.272102355957,0.512726366519928
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,36.821174621582,0.0455032289028168,31.5984058380127,23.316722869873,0.402958989143372,119.71215057373,-5.40053415298462,13.2812767028809,103.103576660156,0.0943019092082977,6.5297384262085,1.0,6.93739652633667,0.144185394048691,353.639373779297,83.8683547973633,0.90569806098938,-0.184993520379066,-13.8311901092529,306.592193603516,17.7672157287598,0.676268935203552
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,80.4267196655273,0.0419755950570107,30.3807735443115,15.3763437271118,0.428994536399841,66.2099914550781,-5.33044099807739,11.6836557388306,43.6373748779297,0.269113421440125,22.0644035339355,3.0,3.749098777771,0.316717892885208,218.431365966797,77.3148422241211,0.730886578559875,-0.170503363013268,-17.8360271453857,221.543243408203,12.5447463989258,0.488572031259537
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,25.2037944793701,0.0356970131397247,20.291130065918,13.1763439178467,0.874144494533539,65.2127227783203,-2.88318061828613,10.6616563796997,28.3948230743408,0.089629054069519,22.031759262085,1.0,2.82270932197571,0.129341155290604,255.99739074707,49.2934608459473,0.910370945930481,-0.0763271376490593,-10.2530879974365,231.907730102539,10.0380420684814,0.359091281890869
+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%2C1H3,151.72477722168,0.0463066063821316,82.4201889038086,50.5798606872559,0.177294686436653,648.179382324219,-35.8459243774414,26.4201393127441,1015.33959960938,0.1482113301754,4.98351240158081,4.0,48.5280838012695,0.149024114012718,871.980834960938,390.535919189453,0.851788699626923,-0.597588181495667,-35.0158500671387,633.169677734375,47.4043350219727,0.968860268592834
+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%29,63.3342552185059,0.0239295344799757,39.9136047363281,53.7142028808594,0.307637065649033,296.656402587891,-16.1209545135498,31.5677967071533,378.474822998047,0.0922980308532715,2.24285554885864,2.0,11.2674770355225,0.164839565753937,622.858642578125,253.870697021484,0.907701969146729,-0.472008287906647,-23.4933280944824,432.322204589844,16.4202766418457,0.803793609142303
+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%29,95.2963485717773,0.0438962243497372,51.5989112854004,27.2971019744873,0.186314940452576,220.540786743164,-15.0127582550049,18.9028987884521,344.023284912109,0.18008491396904,1.27857077121735,7.0,12.2920713424683,0.139759227633476,433.878204345703,112.410766601562,0.819915115833282,-0.331365942955017,-28.3701438903809,416.763793945312,23.2287654876709,1.2285418510437
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,67.7881622314453,0.0490791797637939,41.054500579834,27.2055168151855,0.356545984745026,117.764221191406,-8.58215236663818,15.0344839096069,126.742897033691,0.165328085422516,8.69184589385986,1.0,8.2510986328125,0.196094557642937,342.233917236328,122.807731628418,0.834671914577484,-0.322350770235062,-20.9309520721436,287.21435546875,20.1235466003418,0.753892004489899
+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%29,72.7778244018555,0.0399674773216248,43.2716369628906,37.8910675048828,0.198432177305222,222.808975219727,-11.7067575454712,22.3889331817627,308.648101806641,0.131594106554985,8.62361431121826,4.0,12.2245235443115,0.16689071059227,480.269897460938,150.172958374023,0.868405878543854,-0.376149117946625,-21.1677169799805,402.874755859375,22.1039218902588,1.00910973548889
+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%2C1-2H3,73.3900375366211,0.0327475443482399,59.706184387207,57.4537887573242,0.175373822450638,496.425262451172,-27.0488910675049,42.3762092590332,1070.82678222656,0.0873164609074593,0.983906090259552,3.0,23.1345329284668,0.07382932305336,767.116271972656,249.879867553711,0.912683546543121,-0.641291737556458,-32.1816635131836,590.62646484375,27.5245189666748,1.51578378677368
+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%2C1-4H3,70.2894973754883,0.0209427811205387,44.8357582092285,69.9333038330078,0.160772353410721,442.841094970703,-22.3191413879395,51.6626930236816,868.549377441406,0.089268185198307,1.31406223773956,4.0,12.9843969345093,0.13330814242363,717.107421875,224.985412597656,0.910731792449951,-0.560411751270294,-28.3454761505127,562.411499023438,16.4902820587158,1.40089976787567
+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%2C1-2H3,37.8463745117188,0.0418046899139881,36.9319953918457,37.5086898803711,0.281612873077393,172.788177490234,-8.03087139129639,16.1713123321533,185.435150146484,0.0762097388505936,5.3165717124939,2.0,10.3098564147949,0.115643985569477,458.761749267578,148.671417236328,0.923790276050568,-0.321285933256149,-16.1714458465576,347.936676025391,20.7605476379395,0.751907587051392
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,52.8089714050293,0.0377846173942089,25.7160530090332,15.7383441925049,0.441959112882614,66.5271072387695,-4.30956888198853,11.6196556091309,47.0461006164551,0.176910370588303,2.24039578437805,2.0,3.36685037612915,0.403482526540756,245.697937011719,75.6406936645508,0.823089599609375,-0.179195076227188,-14.4370822906494,222.866226196289,11.2789697647095,0.527976810932159
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0286854058504105,30.47483253479,17.5871715545654,0.324440598487854,52.5464630126953,-7.14490652084351,5.21282815933228,21.1203460693359,0.0,23.0162525177002,0.0,3.49985909461975,0.180951297283173,349.296936035156,198.861999511719,1.0,-0.228830844163895,-20.4551086425781,150.434936523438,10.0197248458862,0.173105746507645
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,29.6291465759277,0.0519972033798695,26.4342346191406,17.2415161132812,0.392471015453339,95.6270370483398,-3.01395845413208,11.7984838485718,66.0242004394531,0.0882540941238403,8.23016834259033,2.0,5.86068677902222,0.203650787472725,306.096313476562,50.8884353637695,0.91174590587616,-0.104654349386692,-8.97745037078857,284.837005615234,17.4567832946777,0.585780084133148
+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%2C1-6H2,143.414901733398,0.0652890577912331,57.1721305847168,24.0678958892822,0.266599297523499,104.713340759277,-12.2012147903442,18.3781051635742,154.913818359375,0.389298349618912,9.35389232635498,4.0,8.86061382293701,0.141803056001663,224.978378295898,84.1499328613281,0.610701620578766,-0.337932676076889,-33.1200790405273,284.243347167969,24.0520496368408,1.14147591590881
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,10.3947858810425,0.0331884399056435,40.6337127685547,17.5363445281982,0.524487435817719,76.7107315063477,-10.4044427871704,11.5016555786133,55.1684417724609,0.0285042300820351,5.45193433761597,1.0,4.4136643409729,0.100713536143303,354.280426025391,154.32160949707,0.971495747566223,-0.3043372631073,-28.5307102203369,210.353576660156,12.1030015945435,0.414837747812271
+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%2C1H3,142.079544067383,0.0531952977180481,72.0625305175781,44.4935150146484,0.170732736587524,250.100891113281,-24.1424922943115,21.7404842376709,526.710266113281,0.234053567051888,4.23990297317505,2.0,19.6022453308105,0.103427432477474,464.959014892578,195.036911010742,0.765946447849274,-0.676639080047607,-39.7709350585938,412.001647949219,32.2915954589844,1.42935216426849
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,0.024702301248908,31.2856750488281,18.1111717224121,0.254386872053146,43.811222076416,-7.8205533027649,6.048828125,22.4585952758789,0.0,18.0465488433838,0.0,2.90120434761047,0.246834740042686,342.705017089844,214.865570068359,1.0,-0.321398288011551,-22.8200721740723,127.839454650879,8.46560287475586,0.191223666071892
+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%29,150.258666992188,0.0632893517613411,66.3479766845703,38.2055168151855,0.204854264855385,165.808044433594,-17.3838157653809,15.7584838867188,279.671905517578,0.281983971595764,3.38956379890442,4.0,17.970531463623,0.156459599733353,382.603790283203,221.697662353516,0.718016028404236,-0.70176100730896,-32.6234550476074,311.164794921875,33.7245216369629,0.984959959983826
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,39.4368057250977,0.0538776405155659,35.951831817627,26.4679298400879,0.329637408256531,93.436408996582,-5.92487525939941,9.61207008361816,85.5843353271484,0.106479749083519,6.15526676177979,2.0,7.39057064056396,0.135505944490433,330.932250976562,118.089881896973,0.89352023601532,-0.292049288749695,-15.9972200393677,252.279190063477,19.954610824585,0.623914182186127
+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%29,50.9634704589844,0.0358944348990917,31.051456451416,28.5887584686279,0.339600324630737,131.960723876953,-6.69515705108643,13.9912424087524,147.096725463867,0.124682538211346,3.81054401397705,4.0,5.99699735641479,0.258689552545547,357.782409667969,85.9029235839844,0.875317454338074,-0.234267950057983,-16.3797550201416,322.842956542969,14.6717014312744,0.880432844161987
+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%29,222.545852661133,0.066102497279644,88.499626159668,37.6366882324219,0.156540989875793,182.191680908203,-28.4670639038086,26.0073127746582,403.786895751953,0.414217978715897,3.08946990966797,8.0,19.0809078216553,0.118181943893433,314.721649169922,198.159530639648,0.585782051086426,-0.817425310611725,-52.9848976135254,339.107971191406,35.5147247314453,1.39884984493256
+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%29,81.2433929443359,0.0407015159726143,52.4161720275879,30.7391014099121,0.259790599346161,327.183135986328,-16.858528137207,17.8808975219727,438.511322021484,0.122279435396194,7.79066371917725,3.0,17.9671764373779,0.163485750555992,583.164245605469,171.964309692383,0.877720534801483,-0.346891462802887,-25.3737735748291,492.443328857422,27.0424003601074,0.993371188640594
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,90.443489074707,0.0697155371308327,46.4285926818848,18.8963432312012,0.339764535427094,66.3910217285156,-7.7138409614563,7.42565584182739,70.1092300415039,0.284641683101654,10.5856628417969,2.0,7.03861570358276,0.206305131316185,227.30158996582,108.800796508789,0.715358316898346,-0.361592262983322,-24.2768211364746,208.944290161133,22.1517696380615,0.694412469863892
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,124.536170959473,0.0661345347762108,50.8274230957031,18.7267570495605,0.344112575054169,68.8836364746094,-9.52967929840088,10.3912420272827,72.1251068115234,0.383754074573517,12.0147199630737,0.0,6.96487379074097,0.207999840378761,199.984588623047,112.258102416992,0.616245925426483,-0.362197637557983,-29.3653926849365,212.262649536133,21.462028503418,0.68485951423645
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,65.7292175292969,0.0498832836747169,48.5034217834473,25.8719291687012,0.321401596069336,136.619003295898,-11.7280435562134,14.7640695571899,134.122268676758,0.14580449461937,10.5078191757202,0.0,10.1374835968018,0.162219822406769,385.074554443359,147.747299194336,0.854195475578308,-0.321752369403839,-26.0158500671387,303.056488037109,22.4875736236572,0.659972429275513
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,32.172306060791,0.0418989881873131,37.9552536010742,22.2603435516357,0.358369529247284,74.3129959106445,-8.25731372833252,11.2576560974121,71.9660415649414,0.0886112973093987,4.21506023406982,1.0,5.52318668365479,0.132277294993401,330.899963378906,158.394058227539,0.911388695240021,-0.422482430934906,-22.7428913116455,204.67822265625,15.2123603820801,0.54593563079834
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,21.1173934936523,0.0483482964336872,29.7020683288574,24.7011375427246,0.431352555751801,85.8739166259766,-4.38588285446167,9.17886257171631,60.2071876525879,0.057465311139822,9.10904121398926,1.0,6.52905368804932,0.177004963159561,346.363311767578,133.797912597656,0.942534685134888,-0.255271226167679,-11.9350023269653,233.68278503418,17.7670650482178,0.445840239524841
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,32.3519897460938,0.0423457734286785,29.7999687194824,20.216344833374,0.538754999637604,68.6731491088867,-5.20101118087769,10.6616563796997,46.835147857666,0.100955314934254,17.4297962188721,1.0,4.34864282608032,0.156108051538467,288.106536865234,106.161972045898,0.899044692516327,-0.225934252142906,-16.2299060821533,214.296539306641,13.5700645446777,0.456066578626633
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,52.8415870666504,0.0424613542854786,21.965576171875,6.07737922668457,0.752966582775116,25.8336048126221,-2.71954798698425,4.48262119293213,7.38776588439941,0.257475614547729,39.7879486083984,0.0,1.78843581676483,0.329684108495712,152.387893676758,79.3527984619141,0.742524385452271,-0.110573381185532,-13.2512540817261,125.876678466797,8.71432209014893,0.175401628017426
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,10.690013885498,0.0217908211052418,21.0974349975586,43.2050323486328,0.3845494389534,253.416793823242,-4.9279899597168,26.236967086792,237.105407714844,0.0186040531843901,2.48599767684937,0.0,7.19473743438721,0.232796147465706,563.916687011719,133.580154418945,0.981395959854126,-0.217509046196938,-8.57628345489502,441.026519775391,12.5211515426636,0.718125104904175
+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,69.8871307373047,0.0380487479269505,53.567512512207,51.845516204834,0.212748482823372,208.476989746094,-18.4490928649902,15.0344839096069,286.749938964844,0.116327583789825,7.14336681365967,2.0,13.7331256866455,0.126797273755074,530.891540527344,253.767395019531,0.883672416210175,-0.580987155437469,-30.7086334228516,347.011291503906,22.8588771820068,0.79446417093277
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,52.9524688720703,0.0347251817584038,27.7001438140869,26.8842735290527,0.525565028190613,139.774169921875,-5.51718664169312,19.6777267456055,105.163497924805,0.128235355019569,13.7850637435913,1.0,5.92108631134033,0.278763711452484,359.979431152344,74.4398193359375,0.871764659881592,-0.135632872581482,-13.361008644104,338.492065429688,14.3391351699829,0.616748571395874
+InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,89.9463195800781,0.038443922996521,49.3051071166992,44.937858581543,0.197721540927887,217.427688598633,-15.6059427261353,25.8241405487061,381.419097900391,0.158178746700287,6.86967945098877,5.0,12.430775642395,0.12494046241045,478.690887451172,186.270919799805,0.841821253299713,-0.57464200258255,-27.4444637298584,382.366271972656,21.8606452941895,1.17959213256836
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,0.0315423496067524,16.2053756713867,20.7479305267334,0.139904662966728,79.7477569580078,-1.89459204673767,10.9320697784424,35.1936988830566,0.0,1.97111630439758,0.0,3.51555323600769,0.140554934740067,333.848815917969,94.9749298095703,1.0,-0.125546783208847,-5.67500019073486,238.873870849609,10.5303754806519,0.315765917301178
+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%2C5-8H2,99.5051498413086,0.0493148937821388,65.9250793457031,33.6631011962891,0.239195823669434,233.697387695312,-21.5254364013672,22.9688987731934,361.488403320312,0.175490602850914,9.00549793243408,2.0,15.8548269271851,0.0680282711982727,467.506134033203,154.854782104492,0.824509382247925,-0.42244815826416,-37.9629783630371,412.156494140625,27.962100982666,1.12437450885773
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,76.3382949829102,0.0543213076889515,34.2069625854492,13.6163444519043,0.361595064401627,59.3075828552246,-5.33455038070679,9.70365619659424,46.4535675048828,0.268481582403183,16.0851898193359,3.0,4.39163398742676,0.258777588605881,207.995162963867,75.7488555908203,0.731518447399139,-0.208668529987335,-18.7615985870361,208.584609985352,15.4453649520874,0.574596703052521
+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%29,43.5012397766113,0.0553258322179317,47.0768547058105,31.3215160369873,0.294637829065323,180.232299804688,-9.58028125762939,11.7984838485718,185.006637573242,0.0846267491579056,5.80544805526733,2.0,14.6189403533936,0.120897382497787,470.535278320312,163.414947509766,0.915373265743256,-0.326326608657837,-18.6373558044434,350.62158203125,28.4394969940186,0.700163304805756
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.0222950931638479,50.9533081054688,41.5411376953125,0.124397866427898,106.383750915527,-21.463586807251,11.9388628005981,111.522018432617,0.0,9.0042028427124,0.0,6.91667413711548,0.265073329210281,556.985656738281,365.986572265625,1.0,-0.688821136951447,-38.5352592468262,190.999084472656,12.4180469512939,0.359478235244751
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0224430151283741,22.674934387207,9.21358585357666,0.398324877023697,18.8829956054688,-4.2072114944458,3.0264139175415,5.22001695632935,0.0,28.6581439971924,0.0,1.34619545936584,0.589040040969849,244.913909912109,167.813369750977,1.0,-0.189414888620377,-17.1783275604248,77.1005401611328,5.49660682678223,0.0870251879096031
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,18.6728420257568,0.0377319194376469,30.917797088623,20.9343433380127,0.490968286991119,83.024543762207,-6.27353715896606,8.50565624237061,51.0982246398926,0.0504920147359371,9.16777324676514,1.0,5.16041135787964,0.201653018593788,351.144866943359,145.316467285156,0.949508011341095,-0.241839051246643,-16.9638633728027,224.501251220703,13.953932762146,0.373620241880417
+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%2C1-2H3,128.099609375,0.0371317528188229,66.8726348876953,46.6198616027832,0.266177982091904,281.248565673828,-28.5096817016602,21.8641395568848,380.804107666016,0.184857711195946,13.379487991333,0.0,17.8305969238281,0.160849094390869,564.863647460938,287.099670410156,0.815142273902893,-0.560962438583374,-41.1416931152344,405.863586425781,25.7309398651123,0.793014645576477
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,33.4579620361328,0.0575356036424637,35.4186477661133,24.28151512146,0.303148508071899,106.968223571777,-5.10854530334473,11.7984838485718,95.6122512817383,0.0869185701012611,6.30349349975586,2.0,8.52531623840332,0.15732116997242,351.476593017578,107.047805786133,0.913081407546997,-0.248570531606674,-13.271203994751,277.886749267578,22.1474437713623,0.645267367362976
+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%29,79.1975860595703,0.0383244194090366,45.8540458679199,30.4279308319092,0.241165667772293,186.067657470703,-13.7064437866211,14.8920698165894,214.593414306641,0.135927245020866,9.21958446502686,4.0,13.010274887085,0.164234414696693,503.449310302734,263.298004150391,0.864072740077972,-0.521179854869843,-23.5244426727295,319.348907470703,22.3296031951904,0.632128715515137
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,62.1410369873047,0.0185327846556902,52.7700157165527,91.6392364501953,0.174398750066757,825.419494628906,-35.732780456543,61.6367645263672,1602.95703125,0.0560162775218487,0.0,1.0,22.8070526123047,0.135615482926369,1047.19787597656,365.274597167969,0.943983733654022,-0.639443755149841,-32.2108764648438,744.064331054688,20.5591373443604,1.30254697799683
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,150.029449462891,0.0440552718937397,78.6126403808594,44.3730659484863,0.216754674911499,214.294403076172,-31.6315116882324,24.5489330291748,327.758483886719,0.244801923632622,10.3828639984131,3.0,16.5470752716064,0.169248566031456,462.831115722656,263.197998046875,0.755198061466217,-0.656846702098846,-51.6128997802734,349.662567138672,26.9997386932373,0.872630894184113
+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%29,203.889190673828,0.0545835047960281,90.1617202758789,70.3461303710938,0.103633172810078,530.175476074219,-37.2311782836914,46.4598655700684,1783.81201171875,0.245368242263794,1.53470468521118,10.0,37.6888694763184,0.0652237832546234,627.062622070312,192.917861938477,0.754631757736206,-0.781134843826294,-44.8054580688477,638.033996582031,45.3562622070312,2.58343410491943
+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,0.0,0.0249814968556166,64.8669586181641,40.0279312133789,0.145009070634842,208.605728149414,-35.1458473205566,12.6120700836182,207.433258056641,0.0,5.72425651550293,0.0,14.8258543014526,0.171152427792549,770.372253417969,499.586639404297,1.0,-0.644855380058289,-45.6219024658203,270.785614013672,19.2450523376465,0.349524110555649
+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,32.8857841491699,0.0265185981988907,55.489616394043,42.3431358337402,0.277961194515228,90.1624908447266,-21.9027404785156,11.9388628005981,121.342109680176,0.0622957646846771,3.40388822555542,1.0,7.39009237289429,0.225426197052002,495.011779785156,357.102142333984,0.937704265117645,-0.910391926765442,-41.4905128479004,170.795440673828,13.9991035461426,0.435423851013184
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,26.9784259796143,0.0370309688150883,35.8413696289062,14.7599649429321,0.328821033239365,47.4065284729004,-7.64907598495483,7.68003511428833,39.7517852783203,0.0849194377660751,8.87107467651367,3.0,3.73752498626709,0.231578692793846,290.715942382812,168.473815917969,0.915080547332764,-0.444673657417297,-24.0768375396729,149.220550537109,11.7645301818848,0.393856137990952
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,45.3710441589355,0.0352056734263897,51.3119773864746,34.115894317627,0.222961068153381,125.334548950195,-16.1187953948975,30.232105255127,170.244171142578,0.0990317389369011,3.15579009056091,4.0,7.38960790634155,0.242115512490273,412.775451660156,184.577789306641,0.900968253612518,-0.547238290309906,-35.1826210021973,273.568725585938,16.1293563842773,0.811079621315002
+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%2C1H3,27.6852855682373,0.0391954369843006,33.0579986572266,36.1751022338867,0.323779463768005,166.871109008789,-6.80013608932495,16.6248989105225,155.865417480469,0.0567768290638924,7.08531665802002,2.0,9.31947040557861,0.132862970232964,459.930633544922,145.397583007812,0.943223178386688,-0.278514564037323,-13.9456815719604,342.218322753906,19.1123180389404,0.655532121658325
+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%29,159.094879150391,0.0459931492805481,61.2959022521973,29.6367225646973,0.162312388420105,100.537788391113,-17.850606918335,26.275276184082,194.072479248047,0.370086908340454,0.0,6.0,8.49959278106689,0.232512667775154,270.790313720703,196.013931274414,0.629913091659546,-0.880175173282623,-41.5241279602051,233.871246337891,19.7717742919922,1.05016851425171
+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%29,160.113632202148,0.0337779000401497,82.8230514526367,55.2942733764648,0.135113060474396,411.597808837891,-46.4430770874023,25.2497253417969,1093.03759765625,0.184447303414345,1.40831911563873,6.0,25.4533309936523,0.11162219196558,707.958862304688,393.921051025391,0.815552711486816,-1.20507836341858,-53.5013847351074,474.151428222656,29.3216648101807,1.45051801204681
+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%2C1-4H3,41.8584251403809,0.0439463667571545,62.8308029174805,50.0242385864258,0.204955026507378,439.675964355469,-22.2426433563232,35.6897621154785,735.294494628906,0.0533373169600964,2.51569819450378,3.0,27.0661449432373,0.182491928339005,742.928405761719,224.537933349609,0.946662664413452,-0.478483110666275,-28.3422737121582,560.248901367188,34.4885292053223,1.19387233257294
+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%29,91.4497985839844,0.0501887947320938,62.2353134155273,32.0447578430176,0.14729805290699,181.40071105957,-18.9860515594482,18.6752414703369,342.244659423828,0.168799072504044,0.490226298570633,6.0,14.7309970855713,0.0990271121263504,450.3173828125,206.935668945312,0.831200897693634,-0.72064334154129,-35.0446701049805,334.831512451172,27.1906414031982,1.16603434085846
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0345318131148815,22.8834400177002,19.4143447875977,0.20497927069664,75.0059356689453,-3.7664098739624,8.74565601348877,35.9097785949707,0.0,9.71460723876953,0.0,4.42743062973022,0.130218967795372,358.068542480469,148.594879150391,1.0,-0.198680281639099,-10.5186834335327,209.473678588867,12.3647565841675,0.280078887939453
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0267611555755138,19.3921680450439,6.46437883377075,0.5,21.0059852600098,-2.86204028129578,4.53562116622925,5.57373189926147,0.0,26.3144702911377,0.0,1.13945245742798,0.333176523447037,206.345825195312,104.545913696289,1.0,-0.134435638785362,-13.8701152801514,101.799903869629,5.52205276489258,0.130904540419579
+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%2C1H3,52.0241203308105,0.0306164566427469,92.9652786254883,65.7446517944336,0.0881693810224533,474.273895263672,-63.7341232299805,33.4753456115723,1209.87121582031,0.0497520416975021,1.9865540266037,4.0,33.4766960144043,0.163326501846313,993.643920898438,592.107360839844,0.950247943401337,-1.4444967508316,-60.9506301879883,453.560668945312,32.0146522521973,1.10650026798248
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,41.5279273986816,0.0519517660140991,40.8297233581543,19.607551574707,0.363095372915268,74.3505859375,-7.95787191390991,6.75244903564453,61.9214286804199,0.116073034703732,7.79595613479614,2.0,6.64994716644287,0.149083182215691,316.246185302734,149.959808349609,0.88392698764801,-0.349077999591827,-22.2427272796631,207.814331054688,18.5869979858398,0.483752369880676
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,32.0102424621582,0.04215919226408,59.4929618835449,26.8407230377197,0.238945618271828,105.64395904541,-18.4858341217041,19.0332775115967,157.546997070312,0.0692956447601318,3.01457071304321,3.0,8.99618530273438,0.0990718379616737,429.927093505859,233.239730834961,0.930704355239868,-0.752982556819916,-40.0180587768555,228.697601318359,19.4749050140381,0.738318920135498
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,124.358215332031,0.0572375133633614,51.5315132141113,23.7499294281006,0.300135612487793,112.068870544434,-11.5699825286865,11.5920696258545,125.411994934082,0.290692299604416,9.30825138092041,3.0,10.4752082824707,0.197282612323761,303.441955566406,165.834701538086,0.709307670593262,-0.433798998594284,-27.045295715332,261.965454101562,24.4862174987793,0.685262799263
+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%2C1H3,50.0582122802734,0.0436129868030548,48.3455238342285,35.6503105163574,0.272582799196243,188.549560546875,-13.3945627212524,16.787691116333,240.009918212891,0.0917641595005989,3.60972476005554,3.0,12.9783744812012,0.097555711865425,495.451171875,199.869964599609,0.908235847949982,-0.466389745473862,-24.5542278289795,345.639434814453,23.7912940979004,0.806537806987762
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,27.4251461029053,0.0509390272200108,46.5152549743652,11.3491716384888,0.542313277721405,56.8595848083496,-9.89211177825928,7.12882804870605,35.3845329284668,0.0813492238521576,14.8730220794678,1.0,5.78950881958008,0.240013495087624,309.703399658203,168.470092773438,0.91865074634552,-0.310983270406723,-29.3422546386719,168.658462524414,17.1730003356934,0.311331003904343
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,92.9642105102539,0.0602551773190498,48.464427947998,19.3295516967773,0.258414387702942,88.8285293579102,-9.65995502471924,8.61044883728027,94.0369186401367,0.255016714334488,10.0381517410278,4.0,8.0073471069336,0.230724766850471,271.577423095703,120.86979675293,0.744983315467834,-0.351007640361786,-26.4989051818848,243.671844482422,21.9655227661133,0.707626521587372
+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%2C1-3H3,17.29736328125,0.0375356413424015,43.8688430786133,66.9990005493164,0.212925404310226,450.240997314453,-11.3896436691284,35.5990028381348,727.67041015625,0.0221928507089615,2.14661121368408,1.0,22.8022384643555,0.0467898212373257,762.114196777344,201.743698120117,0.9778071641922,-0.418333679437637,-14.6131315231323,577.667846679688,29.2557106018066,1.19784605503082
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,33.7673797607422,16.6000003814697,0.16666667163372,0.0,-10.3288412094116,2.51999998092651,0.0,0.0,8.5507173538208,0.0,0.0,0.5,305.882202148438,305.882202148438,1.0,-0.662360489368439,-33.7673797607422,0.0,0.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,45.6218147277832,0.044405248016119,51.3664665222168,32.7455177307129,0.20823435485363,110.691017150879,-14.3037071228027,15.9944839477539,151.213333129883,0.0976941287517548,0.110394142568111,3.0,9.68372631072998,0.104883171617985,421.364440917969,229.953552246094,0.902305901050568,-0.672688066959381,-30.629825592041,237.03271484375,20.7366409301758,0.693396866321564
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,91.361442565918,0.0607853457331657,61.4580497741699,34.8551025390625,0.201304972171783,169.340972900391,-15.5344905853271,12.6648979187012,253.210433959961,0.181076928973198,3.81822514533997,4.0,15.4738569259644,0.0829052925109863,413.183471679688,168.913818359375,0.818923056125641,-0.50059312582016,-30.7891120910645,335.631103515625,30.6689376831055,0.994676649570465
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.377383828163147,0.010586915537715,25.7896118164062,9.83679294586182,0.36738058924675,5.68611478805542,-5.42143869400024,3.22320699691772,1.9302624464035,0.00162394519429654,24.4497299194336,0.0,0.571732997894287,0.710292398929596,232.009658813477,207.918746948242,0.998376071453094,-0.303726375102997,-23.3293495178223,24.4682941436768,2.46026206016541,0.0357431247830391
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,12.2459115982056,0.0347837693989277,32.1781539916992,20.4935512542725,0.445908278226852,80.7423400878906,-7.18139028549194,10.8244485855103,62.7038764953613,0.0325689874589443,5.46055316925049,0.0,4.91756772994995,0.201315388083458,363.753234863281,161.258407592773,0.967431008815765,-0.333064645528793,-19.0994853973389,214.740753173828,13.078667640686,0.443527609109879
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,32.8618850708008,0.0543512515723705,31.218620300293,20.2231369018555,0.413690388202667,85.0205001831055,-4.35314178466797,11.0948629379272,71.3255233764648,0.0977881029248238,5.43124055862427,1.0,6.13793754577637,0.148024991154671,303.190093994141,83.0539321899414,0.902211904525757,-0.207336157560349,-12.9537744522095,252.998046875,18.2648448944092,0.631585299968719
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,223.234313964844,0.055601105093956,78.6361312866211,21.4583435058594,0.259614020586014,91.9533767700195,-24.0537014007568,8.3836555480957,116.06356048584,0.498905539512634,7.20867490768433,4.0,11.1318836212158,0.230241656303406,224.213729858398,241.941772460938,0.501094460487366,-0.682490229606628,-53.7575263977051,205.506271362305,24.8786067962646,0.579709827899933
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,13.7430610656738,0.0172165986150503,31.890193939209,10.4799995422363,0.25,4.11124324798584,-7.99923610687256,1.67999994754791,1.54073059558868,0.0459402948617935,18.6903820037842,0.0,1.54073059558868,1.0,285.407409667969,285.407409667969,0.954059720039368,-0.357543706893921,-26.7398414611816,13.7430610656738,5.15035343170166,0.0172165986150503
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,44.6263809204102,0.0487087555229664,28.8982830047607,13.978343963623,0.5,50.8120002746582,-4.17489051818848,12.5776557922363,38.2073516845703,0.179344832897186,11.1637153625488,2.0,3.01587009429932,0.093886747956276,204.203659057617,44.6263809204102,0.820655167102814,-0.134855762124062,-16.7780818939209,204.203659057617,12.1202011108398,0.617079794406891
+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%2C1H3,183.765609741211,0.04003044962883,70.5739974975586,50.359447479248,0.186586499214172,254.779357910156,-28.1449375152588,27.8825531005859,492.335906982422,0.301479369401932,6.45623254776001,3.0,14.8731784820557,0.152121692895889,425.780639648438,191.564254760742,0.698520660400391,-0.607302486896515,-46.1735877990723,417.981994628906,24.4004096984863,1.32509851455688
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,39.8196868896484,0.0397206619381905,50.9188270568848,34.3479309082031,0.264956295490265,100.131912231445,-15.2085580825806,10.4520702362061,113.680183410645,0.0840436592698097,5.32206010818481,2.0,8.91666126251221,0.10936301201582,433.977935791016,262.458618164062,0.915956318378448,-0.628898024559021,-32.0992698669434,211.338989257812,18.8195552825928,0.506406188011169
+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%29,48.478702545166,0.0431886799633503,32.7644920349121,37.0958595275879,0.225942447781563,153.45133972168,-6.13406085968018,25.1641407012939,200.694610595703,0.114779897034168,0.838473856449127,4.0,7.7044243812561,0.143753379583359,373.883605957031,59.0454483032227,0.885220110416412,-0.182837933301926,-14.5232210159302,363.316833496094,18.2412700653076,1.12503337860107
+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,0.0,0.0328704193234444,30.8382930755615,48.055103302002,0.0701382607221603,161.486267089844,-7.00373077392578,15.3048982620239,140.82878112793,0.0,1.22860479354858,0.0,10.0373754501343,0.0722237750887871,552.595642089844,260.363372802734,1.0,-0.410892575979233,-12.674241065979,292.232269287109,18.1640510559082,0.461186438798904
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.56607574224472,0.0104958554729819,24.5379390716553,10.7067928314209,0.406662255525589,6.00764131546021,-5.18686151504517,4.09320688247681,1.91338133811951,0.00240879133343697,26.4916324615479,0.0,0.57965362071991,0.706184029579163,234.43798828125,209.440063476562,0.997591197490692,-0.283845454454422,-22.0713691711426,25.5639896392822,2.46656847000122,0.0346458181738853
+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,189.124771118164,0.0533273778855801,71.8564682006836,33.1823425292969,0.22842188179493,117.799476623535,-22.1745510101318,10.6616563796997,185.466049194336,0.395197987556458,5.78962469100952,2.0,12.2128658294678,0.138346612453461,289.432250976562,232.401458740234,0.604802012443542,-0.764585793018341,-46.3362770080566,246.155563354492,25.520191192627,0.809835970401764
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,160.184753417969,0.106360204517841,63.9225311279297,9.99117183685303,0.363286316394806,59.3846397399902,-9.59556007385254,5.69282817840576,57.0750541687012,0.517392814159393,12.9428224563599,4.0,10.1948480606079,0.227760478854179,149.415130615234,117.788963317871,0.482607185840607,-0.365658789873123,-30.9934234619141,191.810928344727,32.9291076660156,0.595449268817902
+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%2C1-4H3,39.8196868896484,0.0339522063732147,39.9654235839844,47.2226524353027,0.235096111893654,300.788177490234,-11.4908800125122,26.9173469543457,382.666534423828,0.0587540864944458,7.04186248779297,3.0,15.5950775146484,0.147186368703842,637.915100097656,233.920761108398,0.941245913505554,-0.439105361700058,-16.9548320770264,443.813995361328,23.010591506958,0.833107352256775
+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%29,71.6388931274414,0.0427496656775475,36.2216873168945,28.9723091125488,0.319197446107864,148.131378173828,-7.66364431381226,17.4476909637451,161.584991455078,0.163502424955368,8.04498672485352,2.0,8.20695400238037,0.200870364904404,366.512969970703,100.069549560547,0.83649754524231,-0.249132990837097,-17.4908409118652,338.082305908203,18.7308444976807,0.841689109802246
+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%29,54.0452117919922,0.0473772622644901,44.758903503418,34.4218940734863,0.255763560533524,159.789489746094,-10.5554609298706,17.7181053161621,183.066268920898,0.110148198902607,9.18255519866943,3.0,11.4059000015259,0.164105772972107,436.613830566406,164.996047973633,0.889851808547974,-0.385259956121445,-21.5128231048584,325.662994384766,23.2460823059082,0.760411560535431
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,72.1528244018555,0.0486234202980995,35.0488739013672,16.7099304199219,0.338021546602249,80.738639831543,-6.27899742126465,11.8900699615479,67.6500549316406,0.216790869832039,13.9776344299316,3.0,5.38604831695557,0.241918325424194,260.66943359375,90.2343978881836,0.783209145069122,-0.227167636156082,-18.8659191131592,242.587860107422,16.1829566955566,0.610721826553345
+InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,123.402236938477,0.060503214597702,72.1518402099609,27.0223445892334,0.185972943902016,134.376586914062,-21.1804275512695,13.8336563110352,207.758834838867,0.236234948039055,1.74248206615448,2.0,16.5095863342285,0.152077406644821,398.968536376953,265.127105712891,0.763765037059784,-0.784713566303253,-40.5467300415039,257.243682861328,31.6051120758057,0.7613804936409
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,20.9406776428223,0.0467580445110798,33.9657745361328,17.8407573699951,0.51353257894516,71.1735076904297,-6.15897226333618,6.31924200057983,41.9171752929688,0.0599897131323814,10.7537202835083,1.0,5.69749927520752,0.210716232657433,328.130493164062,145.177185058594,0.94001030921936,-0.244939059019089,-17.6438884735107,203.893981933594,16.3218841552734,0.344004452228546
+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%29,63.0716133117676,0.0389411970973015,46.8177795410156,39.7447242736816,0.311814188957214,110.283584594727,-13.2819709777832,21.7952766418457,101.718238830566,0.137497961521149,10.887020111084,6.0,8.19378757476807,0.210690677165985,395.637847900391,218.288024902344,0.862502038478851,-0.438914716243744,-28.9550838470459,240.421432495117,17.8626956939697,0.483418703079224
+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%29,119.075233459473,0.0430611222982407,59.0725631713867,41.3058967590332,0.221474170684814,227.382965087891,-19.9485149383545,19.3361053466797,357.477081298828,0.198145493865013,7.43003797531128,5.0,15.5510540008545,0.139373287558556,481.873260498047,222.574996948242,0.801854491233826,-0.582276701927185,-33.1950492858887,378.373474121094,25.8775157928467,0.989859879016876
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,13.72483253479,0.0380680821835995,31.7961196899414,43.5090675354004,0.259100258350372,204.892715454102,-6.15492248535156,28.3309326171875,243.267593383789,0.0258748549968004,1.13703870773315,3.0,10.7107343673706,0.0917294695973396,516.706420898438,144.155578613281,0.974125146865845,-0.322671085596085,-11.6036195755005,386.275695800781,20.1925010681152,0.864621460437775
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0326782763004303,39.2704582214355,15.4007577896118,0.359306991100311,82.4833984375,-10.2943706512451,7.39924192428589,38.7869644165039,0.0,26.5011253356934,0.0,4.87775611877441,0.142974570393562,386.349609375,172.855407714844,1.0,-0.210388392210007,-26.6452217102051,213.494186401367,12.6252384185791,0.259851306676865
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0315356403589249,26.0197811126709,16.5979652404785,0.254671931266785,53.4052963256836,-5.15152788162231,6.72203493118286,26.5724258422852,0.0,11.4158554077148,0.0,3.43115949630737,0.254047274589539,329.852386474609,167.945724487305,1.0,-0.25333559513092,-15.61767578125,161.906661987305,10.4021062850952,0.244226023554802
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,63.4845848083496,0.0367430001497269,51.4630355834961,19.9023780822754,0.46854367852211,39.5337448120117,-14.00452709198,4.53962087631226,30.096227645874,0.171707585453987,14.197582244873,0.0,5.02264165878296,0.286295801401138,306.240386962891,262.797515869141,0.828292429447174,-0.541111290454865,-37.878231048584,106.927444458008,13.5848054885864,0.220168143510818
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,10.944130897522,0.00851734355092049,29.9670848846436,12.2399997711182,0.25,2.97778916358948,-7.52318143844604,1.67999994754791,1.26112902164459,0.040222454816103,16.1352195739746,0.0,0.630564510822296,0.5,261.145935058594,261.145935058594,0.959777534008026,-0.406477183103561,-27.649600982666,10.944130897522,2.31748461723328,0.017034687101841
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,63.9262237548828,0.0325346887111664,27.9130840301514,14.5099296569824,0.780284762382507,76.4480514526367,-5.57488584518433,10.9320697784424,38.2188148498535,0.202024981379509,32.8435592651367,1.0,3.25757646560669,0.421008199453354,252.501098632812,74.8298110961914,0.79797500371933,-0.118225589394569,-17.6182193756104,241.597503662109,10.294864654541,0.381706267595291
+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%29,72.7704315185547,0.0427940636873245,65.8015594482422,38.9811019897461,0.224032878875732,263.740234375,-25.058744430542,19.0188980102539,387.655029296875,0.104770816862583,1.07187390327454,2.0,20.6448974609375,0.198114201426506,621.797302246094,314.849182128906,0.895229160785675,-0.666280269622803,-36.0781860351562,379.718536376953,29.7233753204346,0.803556084632874
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,137.396301269531,0.0701478123664856,45.513053894043,9.55117225646973,0.542436063289642,52.8990745544434,-7.24417495727539,7.24682807922363,30.7204189300537,0.490670561790466,18.2903900146484,2.0,5.50027227401733,0.454169511795044,142.621109008789,91.103889465332,0.509329438209534,-0.188943058252335,-25.8704452514648,188.913528442383,19.6426086425781,0.391793340444565
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,88.4161987304688,0.0899671390652657,55.1501998901367,11.9207582473755,0.288775503635406,68.7165603637695,-8.43781185150146,7.21924209594727,66.111328125,0.277183800935745,16.4234256744385,4.0,9.15402030944824,0.196890890598297,230.564193725586,103.554748535156,0.722816228866577,-0.312334895133972,-26.4524459838867,215.425643920898,28.69775390625,0.64975243806839
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,28.7503337860107,0.0192683525383472,41.0940628051758,38.0974807739258,0.259790331125259,170.281753540039,-17.0456619262695,24.6425189971924,175.268585205078,0.0509860552847385,6.643883228302,2.0,6.12671327590942,0.25451523065567,535.135864257812,261.907287597656,0.949013948440552,-0.478070676326752,-30.2289047241211,301.978912353516,10.865159034729,0.551215171813965
+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%29,134.700332641602,0.0366927608847618,69.5886993408203,46.6262741088867,0.171673163771629,196.181823730469,-28.417797088623,25.9757251739502,378.119567871094,0.226347848773003,8.74163341522217,5.0,12.9946613311768,0.139542371034622,460.402862548828,265.442993164062,0.773652136325836,-0.859704911708832,-47.7527236938477,329.660186767578,21.8359794616699,1.0676885843277
+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%2C1-3H3,13.4724254608154,0.039161179214716,29.790397644043,47.5914459228516,0.254213362932205,221.020706176758,-4.76421785354614,29.2665538787842,314.957305908203,0.0253212247043848,0.781888484954834,3.0,11.0860786437988,0.0930694490671158,518.588134765625,116.655448913574,0.974678754806519,-0.312437176704407,-8.9542760848999,415.405151367188,20.8361206054688,1.11257553100586
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,28.1565246582031,0.0351601839065552,32.1262130737305,17.8407573699951,0.489779651165009,62.7271423339844,-6.71723222732544,8.29924201965332,33.7692565917969,0.0869225338101387,13.7904930114746,1.0,3.68930435180664,0.155686259269714,295.770111083984,130.280502319336,0.913077473640442,-0.216520369052887,-20.7368946075439,193.646133422852,11.3893203735352,0.321831226348877
+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%29,78.6937408447266,0.0417476370930672,49.5096664428711,25.6003437042236,0.243494555354118,133.334854125977,-14.2171487808228,15.5816564559937,183.72021484375,0.161318719387054,5.67237854003906,4.0,9.9344244003296,0.160020217299461,409.121551513672,214.484680175781,0.838681280612946,-0.605834722518921,-29.14453125,273.330596923828,20.3651351928711,0.772051215171814
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,38.6415901184082,0.0475565008819103,45.5980415344238,21.1207580566406,0.33808359503746,62.6484031677246,-10.2783155441284,6.07924222946167,56.0236129760742,0.106643848121166,6.98012638092041,2.0,6.24378967285156,0.138910114765167,323.700836181641,189.444091796875,0.893356144428253,-0.46754452586174,-28.3663024902344,172.898330688477,17.2317371368408,0.426709890365601
+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%2C17H2,57.6601524353027,0.0467521473765373,45.1890411376953,40.865894317627,0.202907934784889,185.352508544922,-10.847225189209,18.6121044158936,280.966888427734,0.110330186784267,0.173357635736465,3.0,12.7692222595215,0.194654867053032,464.954345703125,167.950576782227,0.889669835567474,-0.487143278121948,-20.7556915283203,354.663909912109,24.433349609375,1.0287082195282
+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%2C4-5H2,0.0,0.0277709923684597,28.833215713501,31.1587238311768,0.1916214376688,132.440124511719,-7.38663768768311,13.2812767028809,87.5729141235352,0.0,8.81331539154053,0.0,5.87401247024536,0.196880087256432,459.908813476562,171.938430786133,1.0,-0.247201681137085,-16.061092376709,287.970397949219,12.7721242904663,0.414024770259857
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,100.262741088867,0.0487059913575649,60.5408554077148,36.96630859375,0.206955119967461,303.941314697266,-18.8080062866211,30.8576908111572,521.339416503906,0.158776506781578,7.08440399169922,6.0,19.421781539917,0.162674844264984,531.208129882812,150.148101806641,0.84122347831726,-0.407847106456757,-29.7844390869141,481.322784423828,30.7564163208008,1.30741631984711
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,49.3917274475098,0.0495934709906578,47.1089935302734,34.2215156555176,0.286995559930801,152.863006591797,-11.1674365997314,14.078483581543,161.090469360352,0.0997940301895142,6.12821960449219,2.0,12.1485319137573,0.117761731147766,445.544952392578,186.0830078125,0.900205969810486,-0.39620915055275,-22.5633640289307,308.853668212891,24.5456275939941,0.657613277435303
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,138.540969848633,0.0462919473648071,57.8267440795898,44.236686706543,0.159031242132187,186.261199951172,-17.6707916259766,23.9633121490479,381.141662597656,0.259916990995407,0.54348349571228,5.0,13.1520233154297,0.141142174601555,394.479095458984,183.575042724609,0.740082979202271,-0.704748392105103,-33.1522064208984,349.445007324219,24.6745376586914,1.34152662754059
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,105.513046264648,0.0508715733885765,42.5009536743164,22.7783432006836,0.354353904724121,90.3958358764648,-8.81593894958496,11.6196556091309,70.8352127075195,0.275414675474167,7.12466716766357,1.0,7.46643686294556,0.340491086244583,277.593078613281,147.151062011719,0.724585354328156,-0.300985127687454,-23.011739730835,235.955078125,19.4892120361328,0.482626289129257
+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%29,246.203826904297,0.070020355284214,79.3927612304688,24.3823432922363,0.241906017065048,85.685905456543,-20.9654426574707,9.70365619659424,126.720634460449,0.588091254234314,8.86641216278076,2.0,12.2722578048706,0.191587507724762,172.445190429688,213.976623535156,0.411908745765686,-0.755882322788239,-50.0788040161133,204.672409057617,29.3139533996582,0.723014771938324
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,53.0438270568848,0.040359053760767,35.2861785888672,14.3807582855225,0.413182497024536,52.0942993164062,-6.99713277816772,10.8192415237427,33.539493560791,0.174488604068756,11.2200288772583,2.0,3.72972297668457,0.206047922372818,250.952117919922,132.630844116211,0.825511395931244,-0.280894368886948,-23.0171909332275,171.365112304688,12.268988609314,0.362928360700607
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,171.0498046875,0.0846425294876099,57.4466400146484,13.5111722946167,0.32166463136673,51.9996147155762,-9.55764484405518,7.01282787322998,55.7003173828125,0.585740447044373,11.4508047103882,2.0,7.2181077003479,0.249284565448761,120.973403930664,113.956497192383,0.414259552955627,-0.418002873659134,-32.729061126709,178.066711425781,24.7175827026367,0.65316504240036
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,26.4482822418213,0.0317346081137657,22.9138603210449,25.6083087921143,0.469850182533264,110.302085876465,-4.12414121627808,13.5516910552979,70.8993301391602,0.0695037245750427,12.4267301559448,1.0,4.59528017044067,0.193095520138741,354.082153320312,90.6664276123047,0.930496275424957,-0.153149470686913,-10.8378753662109,289.864013671875,12.075984954834,0.489624679088593
+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%2C1-2H3,56.3812866210938,0.0452737212181091,54.986328125,42.1994819641113,0.248343825340271,364.909027099609,-16.3213539123535,21.756519317627,512.270812988281,0.0807534828782082,6.08946561813354,1.0,22.0695571899414,0.0884008780121803,641.808837890625,175.540222167969,0.91924649477005,-0.352953881025314,-23.3766613006592,522.64990234375,31.6096668243408,1.05087780952454
+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%2C1H3,80.7562866210938,0.0372312068939209,45.3161582946777,36.4387245178223,0.236165687441826,123.693458557129,-12.8629035949707,13.2812767028809,157.969192504883,0.179122015833855,3.99950098991394,3.0,7.56766366958618,0.153319329023361,370.088806152344,176.485977172852,0.820877969264984,-0.499929219484329,-28.5306491851807,274.359100341797,16.7855072021484,0.777172982692719
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,120.717552185059,0.0339093841612339,51.8814735412598,12.3307933807373,0.361522018909454,11.8532304763794,-12.4011449813843,3.31120705604553,10.7186851501465,0.407170414924622,12.0666036605835,2.0,2.98063206672668,0.390266239643097,175.761642456055,256.499206542969,0.592829585075378,-0.78234201669693,-41.8280448913574,39.9799728393555,10.0534267425537,0.121941938996315
+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%2C21-22H2,96.221092224121,0.0592137537896633,74.2283477783203,48.0754814147949,0.198703557252884,302.106506347656,-23.1488494873047,17.264518737793,459.830383300781,0.143485188484192,7.59628868103027,3.0,26.6286430358887,0.122992366552353,574.37841796875,220.09733581543,0.856514811515808,-0.499561667442322,-34.5196342468262,450.502166748047,39.7087135314941,1.02251863479614
+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%2C2H3,99.7280044555664,0.0433037057518959,74.6974487304688,54.1406173706055,0.274389863014221,420.775604248047,-32.0580024719238,29.3813819885254,577.800109863281,0.124237172305584,5.88417720794678,2.0,27.9033374786377,0.154402643442154,702.994689941406,278.537200927734,0.875762820243835,-0.476480036973953,-39.9365844726562,524.185485839844,34.7608680725098,0.896698594093323
+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%29,157.794631958008,0.0399847440421581,135.731140136719,99.1574096679688,0.0701452046632767,667.544677734375,-104.043678283691,44.7465896606445,2877.7919921875,0.13493999838829,1.39657998085022,16.0,54.6760749816895,0.0689190328121185,1011.57415771484,598.509826660156,0.865059971809387,-2.20647382736206,-88.9742202758789,570.859008789062,46.7569122314453,2.10453605651855
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,42.4704055786133,0.0437359884381294,28.5636444091797,14.1479301452637,0.425365328788757,84.6709289550781,-4.65798568725586,9.61207008361816,53.9389457702637,0.125669971108437,12.1396741867065,2.0,4.99515199661255,0.2207190990448,295.481475830078,87.410530090332,0.874330043792725,-0.164769574999809,-13.7829837799072,250.541366577148,14.7806606292725,0.472272574901581
+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%29,256.305480957031,0.0502174161374569,95.3533401489258,52.3251037597656,0.135082826018333,259.205749511719,-42.2878189086914,26.3368988037109,628.765014648438,0.363069862127304,3.50077509880066,9.0,25.0259037017822,0.121322743594646,449.634368896484,338.761627197266,0.636930108070374,-1.16404640674591,-59.9028663635254,367.17822265625,35.4504776000977,1.26169097423553
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,99.6903457641602,0.0576347075402737,55.2502746582031,26.6739292144775,0.297167658805847,125.12467956543,-13.1321458816528,14.7640695571899,161.571853637695,0.228736400604248,7.75210523605347,1.0,10.9476194381714,0.163438007235527,336.140319824219,148.735977172852,0.771263599395752,-0.440677583217621,-30.1313018798828,287.094696044922,25.1189727783203,0.850609302520752
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,36.4244689941406,0.0457889623939991,57.3327713012695,31.5655155181885,0.280671060085297,144.476058959961,-17.2439575195312,17.7904834747314,182.441040039062,0.0725344195961952,5.49132394790649,2.0,11.5467281341553,0.116886273026466,465.743560791016,214.463424682617,0.927465558052063,-0.539300560951233,-34.3390159606934,287.70458984375,22.9937534332275,0.723476469516754
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0231354143470526,19.8659858703613,13.8875513076782,0.491586685180664,84.9140014648438,-4.13221311569214,8.07244873046875,24.0063076019287,0.0,34.2148933410645,0.0,2.8940441608429,0.290856301784515,353.682800292969,113.597602844238,1.0,-0.0908032283186913,-11.6833868026733,240.085189819336,8.18259811401367,0.191909953951836
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0230293441563845,30.0631427764893,12.2871723175049,0.5,48.2157020568848,-7.17437839508057,6.95282793045044,13.6758985519409,0.0,40.1812171936035,0.0,2.27538275718689,0.168603703379631,314.330444335938,160.938690185547,1.0,-0.145225003361702,-22.8243198394775,153.39176940918,7.23882389068604,0.138414934277534
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,49.6567993164062,0.04377681016922,29.1692790985107,20.3351020812988,0.364396899938583,102.089942932129,-4.84679746627808,13.9848976135254,75.916877746582,0.141934260725975,13.8554954528809,2.0,5.35830068588257,0.189083307981491,300.200927734375,58.0535888671875,0.858065724372864,-0.123393692076206,-13.8536233901978,291.804138183594,15.315655708313,0.620233714580536
+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%2Fh1-5H3,0.0,0.0165770575404167,42.8667335510254,39.2338943481445,0.125847011804581,211.011810302734,-20.7943820953369,20.1661052703857,212.432113647461,0.0,4.82045316696167,0.0,6.93821716308594,0.136591956019402,646.94921875,320.784851074219,1.0,-0.499179810285568,-32.1422157287598,326.164398193359,10.7245149612427,0.507551074028015
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0392755679786205,17.3924980163574,14.5607576370239,0.16666667163372,50.4386558532715,-1.78312420845032,6.559241771698,18.6899890899658,0.0,2.88803458213806,0.0,3.11499810218811,0.16666667163372,281.622711181641,102.522605895996,1.0,-0.134895518422127,-6.33160638809204,179.10009765625,11.0608911514282,0.235653400421143
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0111308004707098,54.6971244812012,27.6407585144043,0.16666667163372,27.4161434173584,-19.0776653289795,9.07924175262451,27.2068748474121,0.0,8.81879997253418,0.0,1.58906173706055,0.108260042965412,377.83935546875,305.279022216797,1.0,-0.801792681217194,-50.4914703369141,72.5603179931641,4.20565462112427,0.190574288368225
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,41.0272369384766,0.0540853552520275,32.5645408630371,21.1879291534424,0.377007991075516,82.6826782226562,-4.83598756790161,9.61207008361816,66.3197937011719,0.122135914862156,8.09467124938965,2.0,6.1029167175293,0.154730126261711,294.887359619141,89.7726440429688,0.877864062786102,-0.214360028505325,-14.3964786529541,246.141952514648,18.1680603027344,0.587740242481232
+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%2C1-2H3,89.9932098388672,0.0309038739651442,52.1737899780273,55.6562042236328,0.212721720337868,395.041076660156,-21.5435466766357,38.8197975158691,586.402526855469,0.12501348555088,5.40380144119263,1.0,16.0146961212158,0.107027642428875,629.874816894531,171.09928894043,0.874986529350281,-0.352816492319107,-29.9270782470703,548.768737792969,22.246711730957,1.13159251213074
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,19.5564136505127,0.0491314306855202,32.1931114196777,29.554723739624,0.363657981157303,116.801773071289,-4.93438863754272,11.3652772903442,96.9777069091797,0.0476158075034618,7.11184597015381,1.0,8.28772926330566,0.149490654468536,391.156219482422,126.324584960938,0.952384173870087,-0.255371421575546,-12.0142116546631,284.388061523438,20.1788997650146,0.574904561042786
+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%29,263.039154052734,0.0436010211706161,120.965476989746,78.3845825195312,0.0887326970696449,381.518859863281,-73.2824859619141,42.9474182128906,1689.99597167969,0.294327855110168,2.70389676094055,12.0,34.8236885070801,0.052032433450222,630.6552734375,466.793579101562,0.705672144889832,-2.31369161605835,-81.9994888305664,426.900817871094,38.9659881591797,2.11596059799194
+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%2C1-5H3,215.714996337891,0.0462054498493671,80.3342742919922,81.6708908081055,0.13845020532608,398.009948730469,-33.8354415893555,49.0591087341309,1128.41430664062,0.301170974969864,3.72210192680359,6.0,23.7043266296387,0.0744908526539803,500.539245605469,160.571762084961,0.698829054832458,-0.635589361190796,-47.2394256591797,555.682495117188,33.0948486328125,2.199551820755
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,38.8629913330078,0.0340381897985935,45.0879173278809,45.841480255127,0.223976761102676,254.128189086914,-14.8679723739624,23.7945194244385,373.612213134766,0.0627608150243759,1.21831333637238,2.0,13.0515394210815,0.199655324220657,580.36083984375,208.825836181641,0.937239170074463,-0.495798081159592,-24.0106601715088,410.39794921875,21.0772571563721,0.97437423467636
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0326462909579277,21.2325477600098,11.0407581329346,0.293559193611145,54.4796829223633,-3.43917393684387,6.559241771698,18.3187351226807,0.0,13.8572931289673,0.0,3.03946828842163,0.181896656751633,305.127868652344,126.580825805664,1.0,-0.139491230249405,-11.2712545394897,178.547058105469,9.96129322052002,0.196757674217224
+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%2C1H3,68.4631881713867,0.0280886869877577,47.9318923950195,36.7091369628906,0.236823976039886,116.174057006836,-16.6146488189697,13.0108633041382,141.084289550781,0.141515508294106,9.32086849212646,2.0,6.57412004470825,0.161840945482254,415.322570800781,243.650451660156,0.858484506607056,-0.61162281036377,-34.3429870605469,240.135330200195,13.5889072418213,0.602798938751221
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0345721170306206,21.5095596313477,22.9343433380127,0.123182572424412,74.4529190063477,-3.24323415756226,8.74565601348877,36.9697456359863,0.0,1.62704885005951,0.0,4.618577003479,0.125589475035667,365.503143310547,161.803314208984,1.0,-0.219816878437996,-8.87334156036377,203.699813842773,12.6362180709839,0.276735126972198
+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%2C1-4H3,227.210037231445,0.0427854284644127,89.9825744628906,58.6822052001953,0.148823067545891,443.863891601562,-45.4985008239746,31.5677967071533,1167.32263183594,0.268651723861694,4.84015226364136,6.0,30.6035404205322,0.0803022682666779,618.531921386719,320.920104980469,0.731348276138306,-0.997930109500885,-53.7971420288086,524.821899414062,36.185432434082,1.63198101520538
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,21.1468448638916,0.0230844784528017,29.4435081481934,29.6158599853516,0.322016716003418,186.424545288086,-9.23843288421631,21.8641395568848,155.34065246582,0.0379594974219799,4.87486600875854,2.0,7.16424369812012,0.164783552289009,535.94287109375,222.449661254883,0.962040483951569,-0.332727462053299,-16.5833835601807,334.640075683594,12.860125541687,0.500535428524017
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,102.636116027832,0.0817119404673576,42.0756416320801,10.5227575302124,0.384911775588989,59.1413612365723,-5.37050819396973,7.51724195480347,43.518856048584,0.365020841360092,17.4403038024902,3.0,6.46026945114136,0.275110989809036,178.542663574219,70.8451309204102,0.634979128837585,-0.185401663184166,-19.0999774932861,210.333648681641,22.9756641387939,0.5504429936409
+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%29,65.3549423217773,0.0534168034791946,53.5462303161621,34.8618965148926,0.212946712970734,177.091384887695,-13.4119491577148,17.7181053161621,260.822906494141,0.127473264932632,4.35262823104858,5.0,14.0409536361694,0.127654105424881,447.340362548828,167.282806396484,0.87252676486969,-0.480551868677139,-26.1596870422363,345.412506103516,27.3865451812744,0.992263555526733
+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%29,49.5701179504395,0.0321871899068356,55.9818229675293,34.716724395752,0.296468198299408,149.405838012695,-21.4167404174805,14.1852769851685,173.597412109375,0.0872442349791527,7.87739181518555,2.0,10.3908128738403,0.188881888985634,518.606323242188,305.219665527344,0.912755787372589,-0.624172985553741,-37.6938209533691,262.956756591797,18.2880039215088,0.537745535373688
+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%29,66.9284820556641,0.0348061919212341,43.6469688415527,31.0095157623291,0.272296249866486,156.493453979492,-13.041729927063,17.6104831695557,200.109573364258,0.136246621608734,6.87065315246582,2.0,8.39898872375488,0.17135551571846,424.301910400391,172.655960083008,0.863753378391266,-0.449436187744141,-26.549108505249,318.574432373047,17.0978603363037,0.829272747039795
+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%29,150.029449462891,0.0440552718937397,78.6126403808594,44.3730659484863,0.216754674911499,214.294403076172,-31.6315116882324,24.5489330291748,327.758483886719,0.244801923632622,10.3828639984131,3.0,16.5470752716064,0.169248566031456,462.831115722656,263.197998046875,0.755198061466217,-0.656846702098846,-51.6128997802734,349.662567138672,26.9997386932373,0.872630894184113
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0,0.032973125576973,27.390604019165,19.1675510406494,0.339970588684082,59.5067100524902,-5.45409917831421,8.07244873046875,29.4628372192383,0.0,23.4344215393066,0.0,3.61405110359192,0.149595350027084,331.067901611328,151.326202392578,1.0,-0.22631099820137,-16.4742603302002,179.741714477539,10.9163436889648,0.268806904554367
+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%29,18.6728420257568,0.0409871563315392,24.7882518768311,18.8079299926758,0.40080863237381,63.1523742675781,-3.74372935295105,15.8520698547363,45.9887275695801,0.0638727322220802,6.06766128540039,2.0,3.50297999382019,0.170866325497627,273.671661376953,76.3241119384766,0.936127245426178,-0.190120309591293,-12.8058824539185,216.020401000977,11.9823703765869,0.538098156452179
+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%29,275.567199707031,0.0424209982156754,115.735443115234,128.377990722656,0.0708436220884323,1119.90808105469,-77.7510223388672,78.5640029907227,6192.69140625,0.23025706410408,0.724299013614655,14.0,60.758918762207,0.0467664711177349,921.213500976562,261.013580322266,0.769742965698242,-1.2059953212738,-64.9668121337891,935.767150878906,50.7686309814453,4.32364749908447
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,133.493850708008,0.0521081425249577,57.5405616760254,10.8175859451294,0.382776528596878,19.9181575775146,-12.1855745315552,3.98441410064697,17.1031703948975,0.467279106378555,14.1604518890381,2.0,4.25280427932739,0.354477733373642,152.189483642578,215.962219238281,0.532720923423767,-0.649113059043884,-42.6541328430176,69.7211074829102,14.8864278793335,0.209559246897697
+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%2C16-17H2,56.0774307250977,0.0445062927901745,60.029052734375,37.4415168762207,0.249430686235428,154.722869873047,-19.4102573394775,12.6384840011597,186.591369628906,0.104285679757595,9.19027137756348,2.0,12.869101524353,0.102954588830471,481.651519775391,249.994979858398,0.895714342594147,-0.560666859149933,-36.0967330932617,287.733947753906,23.9323215484619,0.645304560661316
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,44.2375526428223,0.0487209483981133,24.1310329437256,11.0543441772461,0.515679061412811,53.5163841247559,-2.98567295074463,8.74565601348877,27.8987197875977,0.173814669251442,17.7243995666504,2.0,3.15591311454773,0.263350993394852,210.272323608398,44.2375526428223,0.826185345649719,-0.0906116366386414,-11.7310695648193,210.272323608398,12.3999633789062,0.430700123310089
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,10.2494459152222,0.0251566488295794,25.4906272888184,29.6158599853516,0.308597147464752,191.344085693359,-6.44339990615845,21.8641395568848,159.505065917969,0.01933453977108,0.109067231416702,2.0,7.06945419311523,0.168968960642815,519.861206054688,169.159484863281,0.98066544532776,-0.266004651784897,-12.1548204421997,360.951202392578,13.335807800293,0.567598700523376
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,21.1468448638916,0.0458728410303593,34.7588500976562,29.554723739624,0.366758733987808,123.794982910156,-6.37633466720581,11.3652772903442,102.085899353027,0.0473925694823265,7.75579023361206,1.0,9.13327026367188,0.150490432977676,425.05908203125,168.766815185547,0.952607452869415,-0.311899334192276,-14.2901153564453,277.439117431641,20.4687347412109,0.512737512588501
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,0.0334061048924923,42.7798614501953,12.0603790283203,0.371445685625076,42.0071029663086,-10.5439186096191,4.53962087631226,19.1627521514893,0.0,28.06858253479,0.0,3.70718169212341,0.390548408031464,333.126373291016,207.026763916016,1.0,-0.283499717712402,-31.6514072418213,126.099601745605,11.1284551620483,0.172679126262665
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,0.0269591640681028,15.0910978317261,21.5635166168213,0.344212561845779,97.2381439208984,-2.01133465766907,14.7364835739136,46.0239448547363,0.0,2.42295742034912,1.0,3.13422966003418,0.0949890539050102,340.966888427734,55.7833366394043,1.0,-0.0774353966116905,-5.89891529083252,285.183532714844,9.19218254089355,0.395876258611679
+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%29,87.8142395019531,0.0456501729786396,51.0823020935059,53.1894111633301,0.188812732696533,378.974273681641,-13.5215063095093,32.7525901794434,718.051208496094,0.127403244376183,3.53817915916443,2.0,21.687593460083,0.11564339697361,601.447937011719,139.43620300293,0.872596740722656,-0.383298188447952,-19.6173610687256,549.825988769531,31.4649391174316,1.51142466068268
+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%2C1-4H3,17.4652919769287,0.031677033752203,30.2566776275635,46.7894477844238,0.258293598890305,268.005218505859,-6.5687198638916,28.0105533599854,291.25390625,0.0281010288745165,2.54847049713135,2.0,12.236346244812,0.0585708767175674,604.052551269531,190.307083129883,0.971898972988129,-0.332759022712708,-10.5688352584839,431.210784912109,19.6878433227539,0.753988146781921
+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%29,401.19580078125,0.0591919235885143,189.763275146484,103.355033874512,0.0622641332447529,515.158569335938,-135.647888183594,54.0569686889648,2967.82763671875,0.372894167900085,1.47353899478912,20.0,68.5178985595703,0.0515727698802948,674.701416015625,597.07958984375,0.627105832099915,-3.19712162017822,-126.078857421875,478.817657470703,63.6844253540039,2.56387662887573
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0289225392043591,33.0934181213379,12.3071718215942,0.476484477519989,47.2128372192383,-7.54472064971924,5.21282815933228,16.7359027862549,0.0,35.8941497802734,0.0,2.85777807235718,0.231378927826881,314.33740234375,164.139419555664,1.0,-0.185099765658379,-24.0019836425781,150.197967529297,9.09143543243408,0.169378027319908
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.00897804740816355,32.3092269897461,13.5735864639282,0.326859712600708,11.6256904602051,-8.19107437133789,3.86641407012939,5.94486379623413,0.0,20.0552616119385,0.0,0.676262140274048,0.558782637119293,274.452117919922,232.092483520508,1.0,-0.432431817054749,-29.8451843261719,42.3596305847168,2.46404409408569,0.0789239332079887
+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%29,28.1266136169434,0.0293314289301634,35.147274017334,32.7771034240723,0.27266526222229,125.633903503418,-9.88228321075439,18.6628971099854,128.10481262207,0.0624142363667488,7.20610332489014,2.0,5.95663166046143,0.223621264100075,422.517578125,171.856826782227,0.937585771083832,-0.388858556747437,-21.9292373657227,278.787353515625,13.2180376052856,0.63080906867981
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,100.382194519043,0.0304502137005329,67.9685668945312,64.3554458618164,0.151633962988853,325.638488769531,-34.2289237976074,29.9205532073975,665.472106933594,0.130791664123535,2.090087890625,3.0,17.9367446899414,0.132530823349953,667.114685058594,343.210510253906,0.869208335876465,-0.91385668516159,-44.5981254577637,424.286376953125,23.3704452514648,1.12973499298096
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,118.658172607422,0.0690949186682701,46.9342346191406,11.317964553833,0.34726619720459,54.0964889526367,-7.84430313110352,7.38203477859497,50.7200050354004,0.399607181549072,9.70184230804443,3.0,6.092209815979,0.298696279525757,178.278869628906,114.75537109375,0.600392818450928,-0.362342119216919,-26.4173946380615,182.181671142578,20.5168399810791,0.575241923332214
+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,10.3947858810425,0.0248578786849976,48.4542465209961,33.6535491943359,0.305923640727997,104.393249511719,-18.7619285583496,11.6644487380981,105.050422668457,0.0195063054561615,3.18001055717468,0.0,7.05903148651123,0.125786408782005,522.498840332031,336.994781494141,0.98049372434616,-0.636367559432983,-35.2076416015625,195.898849487305,13.2466049194336,0.369927614927292
+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%29,102.376647949219,0.0726254805922508,74.1097106933594,40.1554794311523,0.139427900314331,210.583755493164,-18.7519607543945,20.5645198822021,474.298736572266,0.184037044644356,2.55423736572266,7.0,22.4739971160889,0.0840854421257973,453.906188964844,177.727615356445,0.815962970256805,-0.719592034816742,-33.709400177002,378.555206298828,40.4003067016602,1.53271234035492
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0378138162195683,34.8145332336426,7.45358610153198,0.5,29.0736637115479,-6.66844415664673,3.0264139175415,8.65960025787354,0.0,45.0043601989746,0.0,2.79258108139038,0.500762104988098,271.755065917969,164.770248413086,1.0,-0.18059229850769,-24.5384349822998,106.984809875488,10.2760963439941,0.117258012294769
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,13.2996301651001,0.0304397791624069,14.2615995407104,17.603515625,0.77616161108017,73.6031265258789,-1.59000408649445,15.0344839096069,35.8702278137207,0.0465560518205166,10.3226623535156,1.0,2.48409581184387,0.123332180082798,272.369567871094,28.017599105835,0.953443944454193,-0.0477975197136402,-5.56589269638062,257.651611328125,8.69570732116699,0.439548999071121
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,69.4224090576172,0.0467641018331051,33.6691436767578,21.4991016387939,0.427290380001068,108.626243591309,-6.05940723419189,17.2208976745605,100.004379272461,0.195166990160942,13.9818878173828,2.0,5.91696786880493,0.227923065423965,286.285308837891,50.3271217346191,0.804832994937897,-0.130254581570625,-17.0347919464111,305.380615234375,16.6343517303467,0.790373563766479
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,64.8929748535156,0.0228988360613585,46.3796768188477,27.7506885528564,0.325070351362228,289.093170166016,-21.697660446167,20.4293117523193,251.447525024414,0.0884868204593658,12.3033962249756,3.0,12.315486907959,0.239992961287498,668.470153808594,339.161224365234,0.911513149738312,-0.402250498533249,-29.5865154266357,394.201934814453,16.7931613922119,0.467529684305191
+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%2C1-2H3,64.9504547119141,0.0554856918752193,52.7177352905273,39.1126861572266,0.222817689180374,215.929260253906,-12.3340663909912,20.0033111572266,336.304290771484,0.121801123023033,2.77302503585815,2.0,15.7776689529419,0.0797325149178505,468.299621582031,128.319488525391,0.878198862075806,-0.374785363674164,-23.1299858093262,404.930572509766,29.5877475738525,1.18268895149231
+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%29,47.7423896789551,0.0512381680309772,37.4947242736816,34.0022735595703,0.234623789787292,167.535232543945,-6.53393793106079,22.977725982666,211.162216186523,0.107144951820374,0.829228937625885,4.0,10.1732215881348,0.149167090654373,397.844543457031,69.5992050170898,0.892855048179626,-0.196871072053909,-14.6636657714844,375.987731933594,22.8310585021973,1.06353378295898
+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%2C3-4H2,86.4582214355469,0.0270383711904287,47.4424209594727,33.3183441162109,0.230439200997353,97.5878143310547,-15.9249515533447,16.1816558837891,117.991142272949,0.191186815500259,7.84892559051514,3.0,5.52939033508301,0.273214757442474,365.760314941406,236.420639038086,0.808813154697418,-0.632107377052307,-35.2151679992676,215.797897338867,12.2272529602051,0.576969265937805
+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,148.325439453125,0.0634371489286423,55.7761535644531,9.55117225646973,0.552758157253265,71.9500198364258,-11.4347362518311,5.33082818984985,47.9336624145508,0.45560947060585,31.2477188110352,2.0,6.72340822219849,0.325980395078659,177.228469848633,104.545913696289,0.544390499591827,-0.213940903544426,-35.1239395141602,221.007995605469,20.6522121429443,0.452266871929169
+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%2C3H2,7.89361143112183,0.0172174517065287,51.5470008850098,39.5343437194824,0.142608597874641,77.0006408691406,-20.7841873168945,11.2656564712524,83.22265625,0.0164366848766804,7.12050151824951,0.0,3.97092771530151,0.212239563465118,472.349945068359,319.906921386719,0.983563303947449,-0.719961583614349,-43.2784309387207,160.336639404297,8.26857089996338,0.360843181610107
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,18.4666748046875,0.048552293330431,27.4611072540283,24.7011375427246,0.427527099847794,76.8882598876953,-3.69943857192993,9.17886257171631,54.3015213012695,0.0536377355456352,7.89500331878662,1.0,5.75501203536987,0.175745636224747,325.818420410156,120.957832336426,0.946362257003784,-0.24812339246273,-10.7452764511108,223.327285766602,16.7158317565918,0.458116054534912
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,129.727279663086,0.0685865804553032,48.4031066894531,16.164758682251,0.429665774106979,59.3002891540527,-8.4384937286377,6.559241771698,49.7401390075684,0.412578821182251,15.0140552520752,0.0,6.78090810775757,0.259644895792007,184.703002929688,125.834281921387,0.587421178817749,-0.335679471492767,-26.8374080657959,188.595993041992,21.5656967163086,0.503104567527771
+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%2C9-10H2,96.8613204956055,0.0465056113898754,50.3320198059082,39.9655151367188,0.199459344148636,168.105606079102,-13.5972299575806,17.6744842529297,230.315612792969,0.186326950788498,6.95846033096313,4.0,12.5676698684692,0.181211099028587,422.984680175781,196.470230102539,0.81367301940918,-0.517801403999329,-26.1562652587891,323.375793457031,24.1757564544678,0.852263629436493
+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%29,317.986877441406,0.0261556580662727,147.836608886719,112.31078338623,0.0690142884850502,1113.60998535156,-163.376342773438,73.4192123413086,6332.751953125,0.211032226681709,0.011792691424489,16.0,59.3863334655762,0.0462505519390106,1188.82983398438,767.768676757812,0.788967788219452,-2.89753913879395,-108.424827575684,739.048034667969,39.4117851257324,2.78914833068848
+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%29,137.104400634766,0.0634331479668617,70.5536575317383,24.9851379394531,0.274479508399963,292.443572998047,-19.410120010376,12.7768630981445,370.055480957031,0.223507270216942,9.53657531738281,5.0,23.8690853118896,0.198022246360779,476.318176269531,136.681762695312,0.776492714881897,-0.281952261924744,-31.6423320770264,476.740814208984,38.9113235473633,0.983438789844513
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,90.9628524780273,0.037094485014677,41.0078773498535,24.8323097229004,0.283540487289429,83.2708358764648,-9.82130908966064,16.7896919250488,97.0071563720703,0.259270697832108,9.46379566192627,3.0,4.56594371795654,0.236818790435791,259.878356933594,113.495010375977,0.74072927236557,-0.376857340335846,-27.9936008453369,237.346206665039,13.0142736434937,0.788102209568024
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,0.0266413781791925,16.3801460266113,15.3763437271118,0.443878471851349,81.7573013305664,-2.50929975509644,10.3636560440063,30.0076999664307,0.0,1.86948192119598,1.0,2.81862545013428,0.122495785355568,325.267242431641,73.9130020141602,1.0,-0.0834039598703384,-7.71457862854004,251.354248046875,8.66556835174561,0.283629924058914
+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%2C1-6H3,189.343872070312,0.0363396257162094,74.3616714477539,72.1289596557617,0.120464108884335,443.605407714844,-35.6810913085938,49.6230392456055,1425.22631835938,0.246449589729309,1.4408860206604,9.0,21.4499740600586,0.0816337987780571,578.942565917969,190.890563964844,0.753550410270691,-0.798267245292664,-46.4424324035645,577.395874023438,27.9192409515381,2.41455745697021
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,231.005844116211,0.0854912027716637,69.1715927124023,13.4013786315918,0.271101921796799,52.9514198303223,-13.4431753158569,7.12262105941772,66.876579284668,0.712004244327545,8.86333465576172,2.0,8.99916458129883,0.2115718126297,93.4386215209961,161.238037109375,0.287995725870132,-0.627658724784851,-41.434440612793,163.206420898438,27.7371482849121,0.635321140289307
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,35.4312744140625,0.0389539785683155,30.0455150604248,10.853964805603,0.671462893486023,34.9193534851074,-5.12325572967529,7.74603509902954,15.5191583633423,0.139233574271202,23.7907848358154,1.0,2.52253651618958,0.421717315912247,219.042373657227,117.251762390137,0.860766410827637,-0.204775750637054,-20.132755279541,137.221893310547,9.91276168823242,0.239652812480927
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,24.1785564422607,0.0381210297346115,26.1511058807373,14.8447580337524,0.481271296739578,61.6708526611328,-4.43280410766602,8.77324199676514,34.6050300598145,0.0790088325738907,11.6364450454712,0.0,3.57004809379578,0.159382924437523,281.844909667969,104.50016784668,0.92099118232727,-0.191611498594284,-14.4851770401001,201.523284912109,11.6659297943115,0.369513064622879
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0316998735070229,16.1855335235596,20.7479305267334,0.139904662966728,80.0092620849609,-1.87142050266266,10.9320697784424,35.3091011047363,0.0,1.94471740722656,0.0,3.5288143157959,0.140554934740067,333.645782470703,93.8427734375,1.0,-0.124125681817532,-5.60900402069092,239.803009033203,10.5765295028687,0.317187011241913
+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%29,48.0663681030273,0.0455288849771023,37.8303604125977,34.4218940734863,0.252102106809616,135.471725463867,-7.83970212936401,17.7181053161621,157.3193359375,0.110315442085266,8.43482303619385,3.0,8.64364719390869,0.161911249160767,387.651123046875,124.801078796387,0.889684557914734,-0.332618772983551,-17.9926261901855,310.916412353516,19.8377323150635,0.82865184545517
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,146.91423034668,0.0726426765322685,55.8584899902344,14.4115514755249,0.350320219993591,69.379508972168,-10.5326690673828,8.97244930267334,74.0574569702148,0.443449467420578,13.0096454620361,3.0,7.97317409515381,0.205584391951561,184.384460449219,121.881881713867,0.5565505027771,-0.392696499824524,-31.792064666748,209.416793823242,24.0664234161377,0.674728989601135
+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%29,149.862213134766,0.0368659421801567,99.0838928222656,67.0950698852539,0.148322567343712,549.913269042969,-64.2939453125,31.3809337615967,1148.8876953125,0.136858657002449,2.00220370292664,3.0,44.2043609619141,0.127829790115356,945.15234375,592.8173828125,0.863141357898712,-1.1310567855835,-58.7151489257812,502.197204589844,40.3687438964844,0.958159446716309
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,97.838233947754,0.0650400593876839,48.0579948425293,15.6091718673706,0.39274725317955,51.1740798950195,-8.62440299987793,9.29282760620117,44.8999443054199,0.318619757890701,14.2384996414185,2.0,6.13271522521973,0.250124216079712,209.230728149414,140.415588378906,0.681380271911621,-0.4012131690979,-28.0862102508545,166.653381347656,19.9717845916748,0.476183086633682
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0284379292279482,15.8309230804443,10.5227575302124,0.565301597118378,68.3570709228516,-2.1988251209259,8.17724227905273,20.4399337768555,0.0,4.77840852737427,1.0,2.40400099754333,0.138189539313316,290.749084472656,55.6423263549805,1.0,-0.0572246313095093,-7.56262111663818,235.106750488281,8.26830101013184,0.241792500019073
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,87.7246246337891,0.0427935272455215,49.2961235046387,29.4449291229248,0.339121103286743,157.140441894531,-14.1369438171387,11.4750699996948,140.144592285156,0.162872910499573,7.47097969055176,1.0,12.4143323898315,0.139150008559227,450.883178710938,246.854797363281,0.837127089500427,-0.408749580383301,-26.2471942901611,291.752990722656,23.0489273071289,0.483093351125717
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,138.908645629883,0.06575046479702,57.0845947265625,15.6535511016846,0.324373096227646,70.2086486816406,-11.8167791366577,9.27044868469238,85.3482055664062,0.40770161151886,5.85675096511841,4.0,7.63260078430176,0.192047834396362,201.80290222168,134.646759033203,0.59229838848114,-0.480410873889923,-34.6826515197754,206.064788818359,22.4019432067871,0.735225737094879
+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%2C1H3,90.5304183959961,0.0276566278189421,121.723747253418,118.720474243164,0.0929680615663528,1379.62243652344,-122.035957336426,61.6755218505859,4621.62353515625,0.0586063712835312,0.301829218864441,5.0,65.9931106567383,0.0808625519275665,1454.18920898438,651.59814453125,0.941393613815308,-1.41307270526886,-79.0020065307617,893.121520996094,42.721736907959,1.93684661388397
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,19.0262699127197,0.0343515984714031,29.1911602020264,20.9343433380127,0.49341893196106,70.5262756347656,-6.00734949111938,8.50565624237061,43.1980438232422,0.0544055886566639,9.3879222869873,1.0,4.20114088058472,0.202622637152672,330.685424804688,148.041931152344,0.945594429969788,-0.259291172027588,-17.1780052185059,201.669769287109,12.0131559371948,0.353218793869019
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,104.032455444336,0.0459544435143471,50.5255699157715,13.664379119873,0.342811048030853,21.849235534668,-10.926568031311,4.53962087631226,23.141300201416,0.351596266031265,6.77543163299561,2.0,4.02324676513672,0.298995167016983,191.853652954102,222.042724609375,0.648403704166412,-0.794810235500336,-36.9282875061035,73.8433990478516,13.5972814559937,0.264325201511383
+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%2C1-2H3,57.8316650390625,0.0287577919661999,62.6777076721191,39.1591377258301,0.17981643974781,140.391937255859,-26.3147411346436,25.7048625946045,223.653198242188,0.101865567266941,1.59262108802795,4.0,9.26898384094238,0.287738502025604,509.893676757812,320.436859130859,0.898134410381317,-0.899160325527191,-46.3511810302734,247.288482666016,16.3265266418457,0.693902671337128
+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%29,96.1621856689453,0.0567743927240372,60.7063446044922,32.4751014709473,0.209673345088959,141.215270996094,-16.0176620483398,16.2648983001709,203.695755004883,0.202954649925232,11.4800491333008,4.0,12.7456846237183,0.0993306338787079,377.649017333984,175.769989013672,0.797045350074768,-0.53510582447052,-33.8060035705566,298.041229248047,26.9003429412842,0.907342672348022
+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%2C1-6H3,180.807357788086,0.0380711816251278,110.863670349121,95.503303527832,0.099928416311741,1088.53186035156,-78.804084777832,63.8826942443848,4108.34033203125,0.1467215269804,0.461027324199677,7.0,57.8150405883789,0.0778286159038544,1051.50903320312,348.994750976562,0.853278458118439,-1.06886267662048,-63.9479293823242,883.321716308594,46.9157409667969,2.70534038543701
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,78.3434906005859,0.0459029525518417,33.5464363098145,21.1303081512451,0.409587323665619,90.4429397583008,-6.09020233154297,14.21169090271,76.9337768554688,0.232943221926689,9.83324241638184,2.0,5.19213914871216,0.257579475641251,257.976623535156,67.4009017944336,0.76705676317215,-0.170472845435143,-18.1083507537842,268.919219970703,15.4380865097046,0.680160462856293
+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%29,78.4098739624023,0.0361810475587845,54.4204940795898,29.2555503845215,0.233011990785599,112.423919677734,-17.8386363983154,15.0844488143921,167.972213745117,0.162439778447151,7.58485317230225,4.0,8.43019962310791,0.157428368926048,404.291290283203,249.795349121094,0.83756023645401,-0.773187279701233,-36.9558601379395,232.905838012695,17.4646339416504,0.720909476280212
+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%29,99.148681640625,0.0385895743966103,45.8667030334473,68.2885513305664,0.182485312223434,320.655517578125,-13.6004848480225,41.9954528808594,611.522033691406,0.159534186124802,2.54651761054993,4.0,14.9051504135132,0.11506749689579,522.339965820312,105.54109954834,0.840465843677521,-0.323863387107849,-21.8837223052979,515.947509765625,23.9829807281494,1.58323633670807
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,198.261703491211,0.0415031090378761,93.0501937866211,59.1629638671875,0.146346852183342,472.171020507812,-50.7922515869141,41.9590377807617,1249.87829589844,0.210958227515221,3.71767044067383,6.0,36.6577072143555,0.0988014787435532,741.55322265625,437.406433105469,0.789041757583618,-1.23200154304504,-54.0449485778809,502.408508300781,39.005241394043,1.41508674621582
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,32.8100090026855,0.0576488003134727,34.7462692260742,21.1879291534424,0.315056979656219,88.9859390258789,-5.01528739929199,9.61207008361816,76.4499969482422,0.090340830385685,6.55111074447632,2.0,7.60387229919434,0.164114952087402,330.370269775391,118.161651611328,0.909659147262573,-0.279518365859985,-13.8093595504761,245.018630981445,20.9369087219238,0.579606056213379
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,105.513046264648,0.0508715733885765,42.5009536743164,22.7783432006836,0.354353904724121,90.3958358764648,-8.81593894958496,11.6196556091309,70.8352127075195,0.275414675474167,7.12466716766357,1.0,7.46643686294556,0.340491086244583,277.593078613281,147.151062011719,0.724585354328156,-0.300985127687454,-23.011739730835,235.955078125,19.4892120361328,0.482626289129257
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,52.2871971130371,0.0498680770397186,32.990837097168,6.98917198181152,1.0,57.5000038146973,-5.25576782226562,6.28882789611816,21.6181507110596,0.195571318268776,52.2871971130371,1.0,3.56453561782837,0.187773495912552,215.068954467773,52.2871971130371,0.804428696632385,-0.0735285207629204,-19.6583003997803,215.068954467773,13.3325366973877,0.302439272403717
+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%29,46.3581275939941,0.0495998375117779,42.432014465332,37.5154800415039,0.244077041745186,182.94807434082,-8.83778762817383,19.9045181274414,219.421279907227,0.0932945758104324,8.34603691101074,3.0,12.2467041015625,0.156769096851349,450.542449951172,128.722137451172,0.906705439090729,-0.310695290565491,-17.7858276367188,368.178436279297,24.6461868286133,0.888668417930603
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,25.7414245605469,0.046026598662138,38.7197647094727,21.8915500640869,0.310149908065796,100.615249633789,-8.13400745391846,10.2284488677979,88.8040466308594,0.0633291527628899,3.93704223632812,2.0,7.60443115234375,0.146474212408066,380.728973388672,158.936401367188,0.93667083978653,-0.345114678144455,-20.0113143920898,247.53401184082,18.7084503173828,0.537495613098145
+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%29,161.412582397461,0.0557265393435955,78.3174209594727,26.490758895874,0.211434304714203,112.427024841309,-25.3287601470947,13.9892416000366,184.427062988281,0.319912552833557,8.32158756256104,5.0,14.1864652633667,0.209901332855225,343.139587402344,281.726776123047,0.680087447166443,-0.915958881378174,-50.2004776000977,222.825378417969,28.1169452667236,0.724456787109375
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,36.3442993164062,0.0606510154902935,32.9496841430664,18.0943431854248,0.372716456651688,66.892707824707,-4.37907886505127,7.42565584182739,54.0225219726562,0.116702787578106,6.77305936813354,2.0,5.88231420516968,0.153498813509941,275.081848144531,96.631362915039,0.883297204971313,-0.250587314367294,-14.0613718032837,214.794784545898,18.8883113861084,0.55701220035553
+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,0.0,0.00990361999720335,54.935474395752,36.1939659118652,0.143333062529564,37.3306007385254,-22.3190994262695,8.40603542327881,42.9394149780273,0.0,9.13556671142578,0.0,1.92958831787109,0.199757322669029,441.403076171875,356.830474853516,1.0,-0.929860353469849,-50.5639877319336,84.5725936889648,4.37148809432983,0.220386728644371
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,98.821662902832,0.046237088739872,44.2239990234375,14.8311719894409,0.465003460645676,48.1937942504883,-9.42947578430176,6.28882789611816,30.0014801025391,0.307994991540909,22.5789241790771,2.0,4.76000595092773,0.286902904510498,222.033111572266,170.650375366211,0.692005038261414,-0.33109325170517,-29.3886108398438,150.204391479492,14.8353900909424,0.291424244642258
+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%2C1-4H3,47.9622688293457,0.0332191921770573,38.8156127929688,46.2578582763672,0.229445099830627,266.876373291016,-11.3047370910645,26.7821407318115,334.580474853516,0.0778334215283394,7.81506586074829,3.0,12.6141014099121,0.153807818889618,568.254638671875,183.128570556641,0.922166585922241,-0.372574388980865,-18.3453845977783,433.088348388672,20.4702281951904,0.881116569042206
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0285963863134384,33.6911239624023,10.5471715927124,0.5,46.7241859436035,-7.5538067817688,5.21282815933228,16.0393695831299,0.0,36.4759864807129,0.0,2.59466671943665,0.198054999113083,301.220977783203,146.104995727539,1.0,-0.166504293680191,-25.0772933959961,155.115966796875,8.61383152008057,0.176773384213448
+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%29,307.263000488281,0.0756580680608749,87.244400024414,22.4731369018555,0.160442620515823,79.5240936279297,-22.7327823638916,14.6928634643555,163.825912475586,0.772444546222687,4.37274694442749,7.0,11.9712944030762,0.132578030228615,90.5170059204102,197.860198974609,0.227555453777313,-1.0247061252594,-57.1491355895996,199.919799804688,30.0952663421631,1.03537273406982
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,32.2209587097168,0.0339518524706364,35.9842529296875,17.853551864624,0.293685853481293,60.4886779785156,-8.37822914123535,9.8664493560791,56.7498054504395,0.0932910144329071,7.81073522567749,3.0,4.05005407333374,0.211747899651527,313.160217285156,170.245162963867,0.90670895576477,-0.462451756000519,-24.2579212188721,175.136001586914,11.7263307571411,0.475737154483795
+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%2C1-2H3,0.0,0.0320312045514584,23.0258808135986,45.8686866760254,0.0776126235723495,146.577056884766,-3.70311737060547,17.4913120269775,115.5166015625,0.0,1.0641942024231,0.0,7.25627422332764,0.0791637524962425,475.959716796875,167.99870300293,1.0,-0.278172463178635,-7.78031635284424,307.961029052734,15.2455635070801,0.50992226600647
+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%29,40.7032585144043,0.0451840199530125,49.9696159362793,29.6451377868652,0.259665191173553,96.6554260253906,-13.3164129257202,14.0348634719849,105.423011779785,0.090884581208229,10.0185794830322,2.0,9.06280899047852,0.173182725906372,407.153350830078,232.038803100586,0.909115433692932,-0.56510716676712,-29.7336540222168,215.817794799805,20.2359619140625,0.525602579116821
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,88.2380142211914,0.0382356829941273,45.7397766113281,61.661376953125,0.205830737948418,344.393188476562,-13.5574369430542,37.8566246032715,521.443603515625,0.134807080030441,3.78673934936523,2.0,16.3815479278564,0.170805588364601,566.312316894531,128.397933959961,0.865192949771881,-0.297007769346237,-20.7125968933105,526.15234375,25.0271778106689,1.21708607673645
+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%29,96.2685241699219,0.0445441380143166,59.5464019775391,44.9570655822754,0.147143453359604,245.845672607422,-19.7656555175781,32.8249320983887,475.118316650391,0.156939834356308,4.1653356552124,7.0,16.7607250213623,0.144197314977646,517.141845703125,212.625396728516,0.84306013584137,-0.669889569282532,-32.2225646972656,400.784973144531,27.3238372802734,1.26269805431366
+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%2C1-6H2,55.6364593505859,0.0299571324139833,90.3173141479492,50.9798965454102,0.148298472166061,282.728302001953,-52.9591445922852,38.324104309082,536.886108398438,0.0697964802384377,0.679962873458862,4.0,19.034969329834,0.239105775952339,741.487670898438,442.438751220703,0.93020349740982,-1.05399858951569,-66.4377593994141,354.685424804688,23.8795547485352,0.844948470592499
+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%29,221.040008544922,0.0624717846512794,82.4876861572266,34.1031036376953,0.153296291828156,140.615203857422,-25.8159675598145,19.1368980407715,298.910766601562,0.433585613965988,5.54007863998413,6.0,16.2358856201172,0.129555895924568,288.755523681641,233.968872070312,0.566414415836334,-0.975598990917206,-50.6398468017578,275.82666015625,31.8478374481201,1.15013682842255
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,56.9020957946777,0.0504847876727581,38.9233436584473,12.8143444061279,0.384097784757614,85.7626495361328,-7.46350193023682,7.42565584182739,60.4409446716309,0.159059554338455,15.2946529388428,2.0,6.46096801757812,0.20003280043602,300.838745117188,118.006828308105,0.840940475463867,-0.232472538948059,-20.8628730773926,239.734024047852,18.0604705810547,0.472274154424667
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,35.8309860229492,0.0433186143636703,44.4376487731934,31.869930267334,0.305756390094757,134.477096557617,-11.3568086624146,12.6080703735352,136.293304443359,0.0742326080799103,4.32767486572266,1.0,10.0925903320312,0.122446238994598,446.854278564453,204.083236694336,0.925767421722412,-0.428518384695053,-23.5283946990967,278.602020263672,20.9092559814453,0.584987282752991
+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%29,209.695999145508,0.0317382775247097,107.861358642578,38.2685508728027,0.168365985155106,119.565216064453,-57.9256553649902,15.8114490509033,232.663619995117,0.313653200864792,7.74371814727783,2.0,14.1861371994019,0.214147239923477,458.864044189453,489.720123291016,0.686346828937531,-1.42538166046143,-86.6424102783203,178.839904785156,21.2189426422119,0.520532250404358
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0294340029358864,21.3127937316895,7.88000011444092,0.5,46.7898902893066,-3.81453466415405,0.839999973773956,6.16369867324829,0.0,42.0889625549316,0.0,3.08184933662415,0.5,323.579528808594,178.978622436523,1.0,-0.072863407433033,-11.7885541915894,144.60090637207,9.52424049377441,0.0588680058717728
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,92.450424194336,0.0455376207828522,52.9962921142578,23.1719303131104,0.367468804121017,59.8591041564941,-12.9022397994995,13.5120697021484,64.3378829956055,0.266583293676376,10.0883502960205,2.0,5.47674131393433,0.195151627063751,254.347076416016,174.192138671875,0.733416676521301,-0.539869964122772,-37.2039604187012,172.605346679688,15.792332649231,0.534952044487
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,16.3468685150146,0.0300945676863194,33.3609657287598,15.7451372146606,0.455862015485764,157.925079345703,-9.23268699645996,11.3928632736206,75.0198669433594,0.0306317824870348,7.45191669464111,0.0,8.57062911987305,0.215010657906532,517.310241699219,237.72721862793,0.96936821937561,-0.211612731218338,-17.3007869720459,295.929870605469,16.0601806640625,0.263421803712845
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,0.0263983849436045,23.8827571868896,13.8875513076782,0.456997215747833,64.131103515625,-4.96273374557495,8.07244873046875,23.6729106903076,0.0,30.7813892364502,0.0,2.7609236240387,0.188508883118629,323.398895263672,125.095474243164,1.0,-0.142786130309105,-15.3455495834351,198.303421020508,8.5372085571289,0.22634693980217
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,68.7328262329102,0.0501129925251007,39.3670959472656,10.7059650421143,0.736854016780853,47.469165802002,-7.11054086685181,6.75603485107422,25.4034023284912,0.244184225797653,27.2382259368896,1.0,3.97048473358154,0.392007440328598,212.746566772461,112.837677001953,0.755815744400024,-0.214529901742935,-25.2613201141357,168.641708374023,14.1057748794556,0.320625960826874
+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%29,206.344924926758,0.0453433208167553,100.240776062012,34.7951736450195,0.162827834486961,65.9581680297852,-41.0098304748535,8.80882835388184,134.168411254883,0.380716115236282,3.74218130111694,4.0,13.3198184967041,0.13060587644577,335.646606445312,420.295593261719,0.619283854961395,-1.57740795612335,-75.6650772094727,121.695938110352,24.5756950378418,0.45673605799675
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,25.9181385040283,0.0421653464436531,32.5337753295898,31.3215160369873,0.226301282644272,116.627799987793,-6.15858221054077,13.118483543396,114.39421081543,0.0591115020215511,2.87266802787781,2.0,8.10623836517334,0.15037402510643,412.543731689453,172.468856811523,0.94088852405548,-0.385816514492035,-14.0458784103394,265.993011474609,18.4878978729248,0.595032036304474
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,44.3588218688965,0.0468161478638649,39.2011299133301,29.023136138916,0.336024343967438,122.409950256348,-8.18849658966064,11.0948629379272,112.428443908691,0.101250320672989,7.49299049377441,1.0,8.98592662811279,0.135117962956429,393.751617431641,158.706115722656,0.898749709129333,-0.332712829113007,-18.6904850006104,279.404327392578,20.5106430053711,0.585745513439178
+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%29,270.333190917969,0.056425679475069,100.640586853027,32.9958953857422,0.148254826664925,143.527969360352,-37.0902290344238,20.2941055297852,380.755401611328,0.519523024559021,5.02855587005615,8.0,15.2779817581177,0.0891048386693001,250.015655517578,244.518539428711,0.480477005243301,-1.24659883975983,-71.2795486450195,275.830291748047,29.3610363006592,1.4062317609787
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.6128969192505,0.0232744496315718,49.7387886047363,26.0223789215088,0.354042232036591,51.3549766540527,-16.7114696502686,7.29562091827393,49.9736328125,0.032599538564682,4.81954050064087,0.0,4.05842638015747,0.135009005665779,403.966552734375,294.596954345703,0.96740049123764,-0.686510980129242,-40.0198554992676,122.982521057129,9.71893215179443,0.286591053009033
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.013631041161716,48.2610054016113,23.6399993896484,0.16666667163372,16.0233001708984,-16.5314464569092,2.51999998092651,12.0751676559448,0.0,9.4163999557495,0.0,2.01252794265747,0.16666667163372,384.243408203125,342.542510986328,1.0,-0.671814262866974,-43.023365020752,41.7009124755859,5.23763799667358,0.0817862451076508
+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%29,92.6262741088867,0.0462340228259563,60.0562591552734,52.3026161193848,0.169479683041573,264.871185302734,-19.4006824493408,29.9773826599121,561.922790527344,0.153734967112541,2.50499963760376,5.0,16.7835865020752,0.102789171040058,509.879974365234,162.890579223633,0.846265017986298,-0.573556661605835,-32.1999702453613,439.615661621094,27.8562889099121,1.54793787002563
+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%29,125.880256652832,0.0511392243206501,64.2398452758789,22.168758392334,0.223942279815674,173.77604675293,-19.7512626647949,10.3912420272827,306.043579101562,0.234346702694893,4.73219537734985,4.0,14.7554235458374,0.168795615434647,411.273712158203,213.641418457031,0.765653312206268,-0.700454711914062,-36.7702102661133,323.512542724609,27.4696350097656,1.06068336963654
+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%29,84.7640991210938,0.0479791983962059,47.0420150756836,35.2815170288086,0.214430093765259,134.007781982422,-11.4745655059814,17.078483581543,173.800674438477,0.185885056853294,7.82488918304443,4.0,9.97672176361084,0.146045953035355,371.238647460938,162.127777099609,0.814114928245544,-0.461117327213287,-25.1633701324463,293.874938964844,21.8786449432373,0.835827350616455
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,21.6769886016846,0.0465518571436405,32.7142677307129,20.7615165710449,0.310662299394608,106.845222473145,-5.67745876312256,13.118483543396,92.088363647461,0.0555595867335796,4.98661947250366,2.0,7.08625745773315,0.159336507320404,368.480499267578,116.30598449707,0.944440424442291,-0.25692817568779,-14.5517101287842,273.851531982422,18.1625556945801,0.604957461357117
+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%2C15H2,90.196891784668,0.0447963289916515,53.452335357666,33.3451385498047,0.246772617101669,122.262626647949,-15.2238130569458,11.0948629379272,149.835220336914,0.19202609360218,5.56006097793579,3.0,9.88337135314941,0.158551320433617,379.514770507812,209.418731689453,0.807973921298981,-0.54639208316803,-32.4109764099121,260.292938232422,21.0413570404053,0.679127395153046
+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%29,131.431167602539,0.0397912226617336,51.9439811706543,39.3591003417969,0.196721315383911,169.539505004883,-16.2861385345459,24.4208984375,260.652587890625,0.251139879226685,4.40337991714478,6.0,10.8981456756592,0.160878926515579,391.907287597656,199.380798339844,0.748860120773315,-0.585722386837006,-31.1197052001953,323.957672119141,20.8242778778076,0.951692700386047
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,60.1629867553711,0.0379710532724857,30.4664573669434,12.6447582244873,0.456663727760315,76.3919906616211,-5.9279522895813,9.43324184417725,47.9529266357422,0.181378811597824,5.3581690788269,2.0,4.17771053314209,0.418607264757156,271.535034179688,101.39217376709,0.818621218204498,-0.191879630088806,-17.8715343475342,230.30583190918,12.5949230194092,0.435842335224152
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,46.3286743164062,0.0531852059066296,46.8527641296387,31.3215160369873,0.294637829065323,168.790954589844,-10.0703573226929,11.7984838485718,173.26220703125,0.091057762503624,6.22198247909546,2.0,13.7675485610962,0.120897382497787,462.454681396484,177.029266357422,0.908942222595215,-0.357163339853287,-19.7930164337158,331.754089355469,27.0597457885742,0.669326603412628
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,32.0671997070312,0.035451665520668,29.132116317749,20.216344833374,0.604933142662048,101.371284484863,-5.97951173782349,10.6616563796997,57.7807884216309,0.0804309025406837,19.3985137939453,0.0,5.63524580001831,0.138233885169029,366.625335693359,144.433227539062,0.919569075107574,-0.206489279866219,-14.997802734375,254.259307861328,14.1343145370483,0.363502353429794
+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%29,57.0493583679199,0.0550725944340229,44.6421241760254,31.3283081054688,0.264376759529114,136.342269897461,-8.97499370574951,15.5316905975342,151.125518798828,0.129244312644005,9.31269931793213,3.0,10.7303581237793,0.169619515538216,384.357757568359,132.526123046875,0.870755672454834,-0.332789361476898,-20.3326892852783,308.881011962891,24.3094348907471,0.775638103485107
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,18.1228179931641,0.0353700332343578,34.6695747375488,12.8267583847046,0.406947672367096,75.440803527832,-7.63599443435669,14.9512424468994,50.6610908508301,0.0542291067540646,6.88410806655884,3.0,3.95022678375244,0.393882721662521,316.067047119141,108.44751739502,0.945770919322968,-0.217918738722801,-22.8492698669434,225.742340087891,11.8203067779541,0.453615635633469
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,49.0406036376953,0.0443149991333485,37.4187965393066,18.8319301605225,0.410623252391815,91.5281600952148,-7.67628574371338,14.7640695571899,83.342903137207,0.139594256877899,4.74779796600342,2.0,5.4692440032959,0.115014210343361,302.267578125,90.772964477539,0.860405743122101,-0.235278457403183,-21.8505744934082,260.535217285156,15.5682220458984,0.675292730331421
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,72.7126083374023,0.0481838285923004,34.5636100769043,19.8035163879395,0.317749559879303,85.8310470581055,-6.16571474075317,14.0764837265015,76.505126953125,0.218596220016479,14.6505680084229,3.0,5.33132886886597,0.227410063147545,259.921722412109,74.6001205444336,0.781403779983521,-0.199902668595314,-18.5360126495361,258.034210205078,16.0275955200195,0.691442966461182
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,56.3249359130859,0.0320920050144196,23.2064075469971,16.7031364440918,0.495842397212982,63.2927017211914,-4.00299072265625,12.7768630981445,35.7826957702637,0.198217228055,21.8734741210938,2.0,2.59128665924072,0.358125895261765,227.83268737793,61.4196166992188,0.801782786846161,-0.1221988722682,-14.0872192382812,222.738006591797,9.1191873550415,0.443153738975525
\ No newline at end of file
diff --git a/cv/data/csv/MOU_joelib.csv b/cv/data/csv/MOU_joelib.csv
index ad6ec48..46951b6 100644
--- a/cv/data/csv/MOU_joelib.csv
+++ b/cv/data/csv/MOU_joelib.csv
@@ -1,402 +1,402 @@
-SMILES,ZagrebIndex1,MolecularWeight,PolarSurfaceArea,AromaticBonds,MolarRefractivity,KierShape3,FractionRotatableBonds,LogP,HBA1,HBA2
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,16.0,83.496997833252,0.0,0.0,25.19,4.0,0.25,1.9249,0.0,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,20.0,231.293996810913,0.0,0.0,37.229,3.0,0.4,2.3836,0.0,0.0
-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%29,90.0,202.155996322632,70.35,15.0,60.9574,1.76454293628809,0.0,1.2375,3.0,4.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,58.0,164.118995666504,18.46,6.0,53.447,3.0,0.307692307692308,2.4323,2.0,2.0
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,22.0,101.491997718811,20.31,0.0,24.936,3.0,0.2,0.9068,2.0,2.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,44.0,130.085997581482,71.5,6.0,37.5902,2.28571428571429,0.1,0.2599,4.0,4.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,74.0,184.156995773315,52.04,12.0,64.5148,3.5,0.125,2.4418,2.0,2.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,30.0,92.0529975891113,30.21,5.0,24.0955,1.18518518518519,0.142857142857143,1.0921,1.0,2.0
-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%29,96.0,258.17199420929,80.32,6.0,72.1609,5.05785123966942,0.238095238095238,0.869100000000001,6.0,6.0
-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%29,86.0,287.06099319458,71.01,6.0,78.3026,5.87755102040816,0.421052631578947,-0.1265,2.0,3.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,124.0,352.259990692139,52.6,6.0,113.619,10.0535395597858,0.571428571428571,6.43300000000001,4.0,4.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,20.0,64.0429983139038,13.14,5.0,18.708,0.64,0.0,1.2796,0.0,1.0
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,120.0,240.219993591309,0.0,24.0,87.652,1.82082644628099,0.0,5.7372,0.0,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,24.0,74.0619983673096,12.89,6.0,24.237,1.33333333333333,0.0,1.0816,1.0,1.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,42.0,110.094997406006,26.02,6.0,40.3284,1.70414201183432,0.0,1.8856,1.0,1.0
-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%2C1H3,98.0,281.656992912292,13.67,12.0,90.2287,6.328125,0.363636363636364,2.7778,1.0,1.0
-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%2C1-4H3,178.0,387.712989807129,60.44,0.0,108.953,2.44421487603306,0.0909090909090909,4.6076,4.0,4.0
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,38.0,116.074996948242,29.46,0.0,37.3858,8.0,0.375,1.1823,2.0,2.0
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,10.0,75.4739980697632,17.07,0.0,16.784,4.0,0.333333333333333,0.4241,1.0,1.0
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,30.0,201.286994934082,0.0,0.0,35.784,2.66666666666667,0.166666666666667,3.1603,0.0,0.0
-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%29,116.0,347.721994400024,119.16,12.0,97.4773,6.68244575936884,0.24,2.9532,6.0,6.0
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,16.0,68.0349988937378,58.61,0.0,19.9252,4.0,0.0,-0.1635,3.0,3.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,42.0,110.094997406006,26.02,6.0,40.3284,1.70414201183432,0.0,1.8856,1.0,1.0
-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%2C1-5H3,236.0,585.339984893799,29.54,6.0,186.725,7.84765625,0.291666666666667,10.4663,3.0,3.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,60.0,152.107995986938,18.46,6.0,46.56,1.8595041322314,0.153846153846154,2.3678,2.0,2.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,106.0,373.966993331909,60.16,12.0,79.5614,2.08601177003169,0.0,3.5692,3.0,3.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,46.0,128.089997291565,61.27,6.0,41.8188,1.99111111111111,0.1,0.8596,3.0,3.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,46.0,130.081996917725,45.82,6.0,40.001,1.99111111111111,0.1,2.4264,2.0,0.0
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,32.0,131.002998352051,54.57,0.0,28.6335,2.22222222222222,0.428571428571429,1.0337,4.0,4.0
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,52.0,166.136998176575,77.61,0.0,39.7501,3.78698224852071,0.181818181818182,1.4497,3.0,4.0
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,34.0,96.0879974365234,0.0,0.0,36.678,1.8,0.125,2.5287,0.0,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,172.0,545.545986175537,0.0,0.0,97.546,0.478710002519526,0.0,6.223,0.0,0.0
-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%2C1H3,120.0,294.204993247986,87.28,12.0,90.6437,4.15879017013232,0.12,3.8385,5.0,3.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,50.0,142.09299659729,52.82,6.0,43.5046,3.26530612244898,0.0909090909090909,2.0001,3.0,3.0
-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,92.0,222.138995170593,76.26,15.0,61.716,2.29072315558802,0.105263157894737,3.0257,3.0,3.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,44.0,136.069997787476,65.34,0.0,30.2964,2.28571428571429,0.2,-0.1574,6.0,6.0
-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%2C3-4H2,96.0,339.993993759155,62.68,0.0,72.5092,2.65927977839335,0.157894736842105,3.4588,4.0,4.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,20.0,142.391996383667,0.0,0.0,31.081,3.0,0.4,2.0714,0.0,0.0
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,6.0,40.0249996185303,38.05,0.0,13.2471,0.0,0.0,-0.9205,2.0,2.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,60.0,265.329993247986,20.23,6.0,53.1568,1.5625,0.0,4.6592,1.0,1.0
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,38.0,128.089997291565,32.67,0.0,41.774,7.0,0.444444444444444,1.1065,3.0,3.0
-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%2C1-2H3,112.0,319.153991699219,94.88,6.0,81.883,5.5,0.347826086956522,5.1946,5.0,1.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,12.0,118.369997024536,0.0,0.0,21.347,0.0,0.0,1.9864,0.0,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,48.0,209.681999206543,60.63,0.0,62.97,5.32544378698225,0.545454545454545,3.0988,3.0,3.0
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,10.0,56.0239992141724,58.61,0.0,15.3082,4.0,0.0,-0.5536,3.0,3.0
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,48.0,140.096996307373,26.3,6.0,41.912,3.78698224852071,0.272727272727273,1.7497,2.0,2.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,64.0,245.968996047974,51.38,0.0,56.6374,3.27272727272727,0.357142857142857,2.2128,4.0,4.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,44.0,148.076996803284,75.96,0.0,38.6783,7.90123456790123,0.4,-1.0504,4.0,5.0
-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,112.0,863.267990112305,0.0,12.0,121.178,2.8125,0.0454545454545455,10.2161,0.0,0.0
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,26.0,150.947996139526,18.46,0.0,33.344,7.2,0.714285714285714,1.4122,2.0,2.0
-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%2C1H3,82.0,238.137994766235,101.55,6.0,71.1953,4.56599286563615,0.388888888888889,0.9507,6.0,4.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,46.0,153.523996353149,45.82,6.0,40.274,1.99111111111111,0.1,2.7714,2.0,0.0
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,34.0,100.079998016357,38.05,6.0,34.2521,1.8,0.125,0.9722,2.0,2.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,40.0,140.10099697113,32.67,0.0,47.184,6.4,0.7,2.57,3.0,3.0
-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%29,58.0,168.110996246338,64.85,6.0,51.7253,4.1522491349481,0.230769230769231,1.4822,4.0,4.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,22.0,100.013996124268,0.0,0.0,11.458,3.0,0.0,1.991,0.0,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,40.0,116.074996948242,29.46,6.0,34.6588,2.0,0.111111111111111,1.4008,2.0,2.0
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,86.0,292.5299949646,62.68,6.0,62.6032,2.48828125,0.117647058823529,3.1964,4.0,4.0
-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%2C1H3,134.0,326.198991775513,97.5,0.0,87.1925,3.70408163265306,0.037037037037037,0.2374,6.0,6.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,20.0,82.0379981994629,53.31,0.0,21.9815,5.33333333333333,0.4,0.5157,3.0,3.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,10.0,50.0399990081787,23.79,0.0,15.81,4.0,0.0,0.69598,1.0,1.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,22.0,165.833995819092,0.0,0.0,30.988,3.0,0.2,2.5938,0.0,0.0
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,10.0,52.0359992980957,24.06,0.0,18.1194,4.0,0.333333333333333,-0.6598,2.0,2.0
-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,134.0,304.215991973877,66.76,18.0,87.9531,3.02140309155767,0.0740740740740741,3.5601,4.0,4.0
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,44.0,128.089997291565,58.61,6.0,39.7952,2.28571428571429,0.1,0.8649,3.0,3.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,98.0,226.169994354248,43.37,12.0,71.211,2.4,0.1,3.1085,2.0,3.0
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,48.0,192.431995391846,26.02,6.0,45.8844,1.75,0.0,3.229,1.0,1.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,48.0,122.105997085571,26.02,6.0,45.0654,1.75,0.0,2.194,1.0,1.0
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,70.0,295.33599281311,45.82,6.0,60.314,2.02040816326531,0.0714285714285714,5.385,2.0,0.0
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,16.0,130.380996704102,0.0,0.0,25.642,4.0,0.0,2.5017,0.0,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,50.0,295.869995117188,80.92,0.0,51.6152,3.515625,0.454545454545455,-0.7802,4.0,4.0
-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%29,92.0,210.170994758606,32.59,12.0,70.0818,2.41975308641975,0.0526315789473684,3.8657,2.0,2.0
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,34.0,158.970995903015,9.23,0.0,41.449,4.5,0.5,2.2576,1.0,1.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,88.0,232.110995292664,144.71,6.0,50.5509,2.56,0.111111111111111,-2.9253,8.0,9.0
-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%2C13-14H2,82.0,204.143995285034,92.5,12.0,64.0324,2.83111111111111,0.0588235294117647,1.9292,4.0,4.0
-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%29,72.0,206.135994911194,58.56,6.0,62.5385,5.77777777777778,0.375,1.7947,4.0,4.0
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,80.0,202.151995658875,87.29,12.0,66.1952,3.49519890260631,0.117647058823529,2.2255,4.0,4.0
-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,100.0,317.94199180603,18.46,12.0,73.072,2.4,0.0,6.1982,2.0,2.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,164.0,490.638987541199,17.07,0.0,88.116,0.45,0.0,4.6182,1.0,1.0
-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%29,158.0,408.279989242554,98.72,12.0,120.285,9.29156283374867,0.393939393939394,3.2238,4.0,6.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,36.0,98.0839977264404,26.02,6.0,35.5914,1.48760330578512,0.0,1.5772,1.0,1.0
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,58.0,200.987995147705,66.15,6.0,45.8914,2.25,0.0833333333333333,0.9391,2.0,3.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,36.0,104.063997268677,40.46,6.0,29.7716,1.48760330578512,0.0,1.0978,2.0,2.0
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,52.0,146.084997177124,97.86,6.0,44.0888,2.21453287197232,0.0909090909090909,1.2824,4.0,2.0
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,48.0,142.096997261047,68.14,6.0,43.5559,3.78698224852071,0.272727272727273,1.0959,4.0,4.0
-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%29,66.0,172.106997489929,87.13,10.0,45.8817,1.77514792899408,0.142857142857143,0.4705,6.0,6.0
-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%29,132.0,330.190992355347,133.98,16.0,88.459,4.46597462514418,0.148148148148148,1.4918,5.0,6.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,20.0,78.0499982833862,32.59,0.0,25.1865,3.0,0.2,1.2465,2.0,2.0
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,54.0,154.103996276855,53.31,6.0,47.0685,2.77777777777778,0.25,1.9687,3.0,3.0
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,50.0,142.09299659729,30.74,0.0,40.9559,2.5,0.181818181818182,0.5734,2.0,2.0
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,50.0,156.168998718262,75.54,6.0,49.4297,2.5,0.181818181818182,1.8992,3.0,3.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,72.0,188.144995689392,41.46,12.0,61.6217,3.5,0.1875,3.8281,3.0,2.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,42.0,135.532997131348,52.04,6.0,40.2768,1.70414201183432,0.0,1.5044,2.0,2.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,34.0,118.070997238159,45.82,0.0,37.827,3.55555555555556,0.375,2.4902,2.0,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,22.0,68.0309982299805,32.76,0.0,16.8258,0.326530612244898,0.2,-0.6225,2.0,2.0
-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%2C1-4H3,150.0,368.258990287781,72.83,0.0,110.8378,6.03571428571429,0.225806451612903,4.19550000000001,5.0,5.0
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,60.0,176.071994781494,52.04,6.0,35.0988,1.5625,0.0,1.4074,2.0,2.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,62.0,176.086996078491,91.64,6.0,48.823,2.72108843537415,0.153846153846154,2.8578,4.0,0.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,16.0,60.0549983978271,0.0,0.0,25.011,4.0,0.25,1.7485,0.0,0.0
-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%29,106.0,275.629993438721,65.18,12.0,73.646,3.27662105889352,0.0454545454545455,1.9686,4.0,4.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,26.0,76.0579986572266,28.68,5.0,23.3247,0.979591836734694,0.0,0.7181,1.0,1.0
-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%2C1H3,82.0,214.158994674683,42.91,6.0,65.2496,3.48444444444444,0.222222222222222,2.6283,2.0,2.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,46.0,213.919996261597,54.57,0.0,42.4985,4.44444444444444,0.4,2.6804,4.0,4.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,46.0,246.966996192932,38.69,0.0,45.1808,1.99111111111111,0.2,0.5437,3.0,3.0
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,46.0,136.061996459961,70.67,6.0,32.5656,1.99111111111111,0.1,-0.1623,3.0,4.0
-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%29,82.0,204.143995285034,65.18,6.0,57.788,2.08,0.117647058823529,1.0897,4.0,4.0
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,48.0,190.435995101929,0.0,6.0,45.679,2.28571428571429,0.1,3.5133,0.0,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,12.0,54.0279989242554,44.08,0.0,16.0295,0.0,0.0,0.5416,2.0,2.0
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,14.0,68.0349988937378,58.28,0.0,19.2759,4.0,0.5,-1.558,3.0,3.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,22.0,88.0649976730347,17.07,0.0,30.018,6.0,0.333333333333333,1.3176,1.0,1.0
-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%2C1H2,134.0,372.848990440369,12.53,0.0,77.575,0.757396449704142,0.0,4.4814,1.0,1.0
-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,90.0,309.965991973877,0.0,12.0,80.632,3.75,0.105263157894737,6.1879,0.0,0.0
-InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,90.0,266.212995529175,85.89,6.0,70.844,4.5,0.368421052631579,1.9416,4.0,5.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,18.0,52.0319986343384,12.53,0.0,15.414,0.16,0.0,0.4051,1.0,1.0
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,48.0,136.108996391296,9.23,6.0,46.895,2.84444444444444,0.272727272727273,2.4237,1.0,1.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,26.0,100.079998016357,24.06,0.0,36.3994,7.2,0.714285714285714,0.4526,2.0,2.0
-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%2C1-2H3,270.0,552.317985534668,230.12,12.0,137.6294,2.84879474068663,0.0,1.1088,12.0,12.0
-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%29,92.0,266.147994041443,152.52,6.0,68.8831,7.02551020408163,0.35,-2.5259,5.0,7.0
-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%2C1H3,106.0,311.078991889954,46.53,12.0,82.5358,3.85484830458061,0.227272727272727,3.7924,3.0,3.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,88.0,321.396991729736,0.0,12.0,76.928,2.56,0.0555555555555556,6.6206,0.0,0.0
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,12.0,38.0289993286133,16.61,0.0,11.2786,0.0,0.0,0.1326,0.0,0.0
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,10.0,71.4859981536865,0.0,0.0,20.667,4.0,0.0,1.7588,0.0,0.0
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,16.0,87.4849977493286,17.07,0.0,21.379,4.0,0.25,0.8126,1.0,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,34.0,104.067997932434,32.67,0.0,28.9992,1.8,0.125,1.0916,3.0,3.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,68.0,177.128000259399,50.93,0.0,42.5706,0.587695133149679,0.230769230769231,0.622,4.0,4.0
-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%29,106.0,287.636992454529,49.36,12.0,81.4495,5.0,0.227272727272727,3.0521,2.0,3.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,6.0,59.4749984741211,0.0,0.0,16.05,0.0,0.0,1.3687,0.0,0.0
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,6.0,59.4749984741211,0.0,0.0,16.394,0.0,0.0,1.2451,0.0,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,6.0,103.925998687744,0.0,0.0,19.468,0.0,0.0,1.4012,0.0,0.0
-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%2B1,84.0,222.138995170593,95.27,11.0,60.1683,3.72889417360285,0.222222222222222,1.5889,4.0,6.0
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,36.0,98.0839977264404,26.02,6.0,35.5914,1.8,0.0,1.5772,1.0,1.0
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,16.0,106.938997268677,0.0,0.0,26.035,4.0,0.25,1.8525,0.0,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,74.0,188.144995689392,61.27,12.0,61.7828,3.5,0.125,2.6433,3.0,3.0
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,34.0,100.0759973526,17.07,6.0,31.8295,1.8,0.125,1.4991,1.0,1.0
-InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,108.0,403.733989715576,0.0,0.0,83.9,1.03198065036281,0.105263157894737,5.3777,0.0,0.0
-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%2C2-3H3,144.0,312.238991737366,43.37,0.0,95.423,2.74934911242604,0.0714285714285714,4.0633,3.0,3.0
-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%29,50.0,160.156998634338,84.81,6.0,44.9438,2.84444444444444,0.181818181818182,1.4234,4.0,4.0
-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%2C1-6H3,122.0,383.233991622925,54.57,0.0,125.3805,14.6049382716049,0.75,8.7935,4.0,4.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,38.0,128.085996627808,26.3,0.0,40.611,7.0,0.555555555555556,1.7617,2.0,2.0
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,108.0,368.280990600586,0.0,0.0,78.604,0.871111111111111,0.0,5.5064,0.0,0.0
-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%2C1H2,114.0,403.733989715576,0.0,0.0,81.216,0.998959417273673,0.0,5.6828,0.0,0.0
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,72.0,158.138996124268,15.79,15.0,55.8047,1.33333333333333,0.0,3.3211,0.0,0.0
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,74.0,207.594994544983,20.23,12.0,62.3648,3.2256,0.125,3.6364,1.0,1.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,46.0,126.093997001648,35.25,6.0,42.1434,1.99111111111111,0.1,1.5858,2.0,2.0
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,24.0,92.0569982528687,32.67,0.0,27.993,3.84,0.333333333333333,0.0803,3.0,3.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,20.0,64.0429983139038,9.23,0.0,20.053,0.64,0.0,0.7968,1.0,1.0
-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%2C1H3,118.0,288.220993041992,40.62,12.0,84.4714,3.81944444444444,0.2,3.9178,4.0,4.0
-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%29,158.0,420.338994026184,172.62,12.0,103.2505,5.43751795461074,0.129032258064516,3.6541,7.0,9.0
-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%29,60.0,172.106997489929,99.73,5.0,45.3086,3.32409972299169,0.230769230769231,0.0689000000000001,6.0,6.0
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,54.0,152.107995986938,29.46,6.0,48.1508,2.77777777777778,0.25,1.9146,2.0,2.0
-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%29,72.0,202.151995658875,53.16,6.0,64.9436,5.26446280991736,0.375,1.0488,4.0,4.0
-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%2C1-2H3,110.0,308.203991889954,46.15,6.0,92.762,7.42439737034332,0.52,3.7177,5.0,5.0
-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%2C1-4H3,106.0,328.237991333008,52.6,0.0,106.998,15.7526753864447,0.76,6.06600000000001,4.0,4.0
-InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,82.0,196.167995452881,52.04,12.0,70.1768,2.83111111111111,0.0588235294117647,3.1348,2.0,2.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,24.0,92.0529975891113,26.3,0.0,26.83,3.84,0.5,0.7355,2.0,2.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,36.0,142.971996307373,0.0,6.0,36.462,1.8,0.0,2.9934,0.0,0.0
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,18.0,76.0579986572266,38.05,0.0,27.0981,5.33333333333333,0.6,0.2498,2.0,2.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,30.0,92.0529975891113,33.37,5.0,24.6308,1.18518518518519,0.142857142857143,0.7719,1.0,2.0
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,36.0,134.069996833801,65.13,0.0,38.9551,5.53086419753086,0.666666666666667,-3.1518,3.0,3.0
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,22.0,134.948996543884,9.23,0.0,32.259,6.0,0.666666666666667,1.4806,1.0,1.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,142.0,312.19199180603,78.13,16.0,85.5888,2.33333333333333,0.0357142857142857,3.0064,5.0,6.0
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,46.0,153.523996353149,45.82,6.0,40.274,2.28571428571429,0.1,2.7714,2.0,0.0
-InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,102.0,240.17699432373,65.18,12.0,68.174,2.49215792320173,0.0952380952380952,1.6855,4.0,4.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,62.0,148.123996734619,52.04,11.0,52.7728,1.5625,0.0,2.0042,2.0,2.0
-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%29,84.0,248.178997039795,144.71,10.0,63.3815,3.48444444444444,0.222222222222222,2.7477,6.0,6.0
-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%29,94.0,252.144994735718,108.2,0.0,59.5068,5.12,0.2,-1.8507,6.0,6.0
-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%29,64.0,180.121995925903,67.84,6.0,57.4212,3.96,0.214285714285714,2.2754,4.0,4.0
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,42.0,116.078997612,72.27,6.0,36.9316,1.70414201183432,0.0,0.5566,3.0,3.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,52.0,132.073996543884,38.69,6.0,34.2298,1.2409972299169,0.0,1.1209,3.0,3.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,60.0,152.107995986938,18.46,6.0,46.466,1.8595041322314,0.153846153846154,2.1438,2.0,2.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,56.0,160.087996482849,81.07,6.0,46.2284,2.49307479224377,0.166666666666667,1.7088,4.0,2.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,56.0,134.116996765137,26.02,11.0,48.3604,1.6,0.0,2.422,1.0,1.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,46.0,112.086997032166,12.53,6.0,35.135,0.996539792387543,0.1,1.7579,1.0,1.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,6.0,43.019998550415,0.0,0.0,11.305,0.0,0.0,1.0994,0.0,0.0
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,84.0,196.163994789124,20.23,6.0,70.2438,3.25,0.125,4.2956,1.0,1.0
-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,158.0,320.261991500854,34.14,23.0,101.685,2.29362880886427,0.0,5.2626,2.0,2.0
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,32.0,112.086997032166,20.23,0.0,40.3918,4.5,0.625,2.1951,1.0,1.0
-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%29,106.0,252.191994667053,62.77,11.0,73.6922,2.97890751757707,0.0909090909090909,1.5216,4.0,5.0
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,16.0,70.0309991836548,82.13,0.0,17.6786,4.0,0.25,-1.0575,4.0,4.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,84.0,208.127994537354,43.52,6.0,56.912,2.83111111111111,0.333333333333333,1.2418,4.0,4.0
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,20.0,80.0459985733032,46.33,0.0,22.6314,3.0,0.4,-0.6616,3.0,3.0
-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%29,102.0,286.268997192383,111.06,11.0,73.1364,3.02958579881657,0.15,3.4424,5.0,5.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,98.0,345.418991088867,0.0,12.0,85.037,3.98615916955017,0.15,6.4955,0.0,0.0
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,12.0,94.9279975891113,0.0,0.0,20.846,0.0,0.0,1.9352,0.0,0.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,42.0,133.536996841431,26.02,6.0,40.6014,1.70414201183432,0.0,2.2306,1.0,1.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,98.0,248.195993423462,40.46,12.0,83.6096,4.25,0.19047619047619,4.8286,2.0,2.0
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,42.0,124.101997375488,38.05,6.0,42.3361,3.11111111111111,0.3,0.6924,2.0,2.0
-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%29,84.0,188.148996353149,57.46,15.0,58.4254,1.55555555555556,0.0,1.5341,2.0,3.0
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,20.0,96.0629997253418,82.98,0.0,14.2216,0.0,0.0,0.428,4.0,4.0
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,36.0,128.089997291565,32.67,0.0,41.844,7.0,0.555555555555556,1.2506,3.0,3.0
-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%29,132.0,388.257991790771,176.74,0.0,121.3542,15.4623813002191,0.517241379310345,2.536,10.0,10.0
-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,90.0,309.965991973877,0.0,12.0,80.241,3.75,0.157894736842105,5.929,0.0,0.0
-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,106.0,361.417990684509,20.23,12.0,86.1928,3.27662105889352,0.142857142857143,5.5995,1.0,1.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,40.0,142.053997993469,114.37,0.0,33.5824,4.48,0.444444444444444,-0.1611,7.0,5.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,64.0,245.968996047974,51.38,0.0,56.9714,3.27272727272727,0.357142857142857,1.8219,4.0,4.0
-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%2C1H3,88.0,196.167995452881,30.95,15.0,69.5304,1.76454293628809,0.0555555555555556,3.3966,1.0,2.0
-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%29,78.0,241.054996490479,145.87,5.0,50.7175,4.42361111111111,0.3125,1.6086,5.0,6.0
-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%29,146.0,385.673990249634,119.25,12.0,100.4916,5.3890306122449,0.166666666666667,1.8128,6.0,7.0
-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%2C1-4H3,98.0,311.680994033813,63.97,6.0,86.1335,7.705112960761,0.428571428571429,4.4678,4.0,4.0
-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%29,102.0,270.212997436523,143.4,15.0,67.8367,2.7412254610351,0.142857142857143,1.669,7.0,6.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,34.0,96.0879974365234,0.0,6.0,36.533,1.8,0.125,2.3296,0.0,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,12.0,58.015998840332,45.82,0.0,15.086,0.0,0.0,0.4161,2.0,0.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,80.0,234.171997070312,132.68,10.0,59.4188,3.02972651605232,0.176470588235294,3.0523,5.0,5.0
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,10.0,52.0359992980957,38.05,0.0,17.8641,4.0,0.333333333333333,-0.5304,2.0,2.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,42.0,135.532997131348,52.04,6.0,40.2768,1.70414201183432,0.0,1.5044,2.0,2.0
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,44.0,226.42199420929,27.69,0.0,48.937,7.43801652892562,0.727272727272727,1.9937,3.0,3.0
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,50.0,140.10099697113,56.11,6.0,45.1572,3.26530612244898,0.181818181818182,1.8997,3.0,3.0
-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%2C1H3,82.0,214.16299533844,59.97,12.0,68.0244,4.0,0.166666666666667,3.6928,4.0,4.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,14.0,110.926997184753,9.23,0.0,22.525,4.0,0.5,1.3956,1.0,1.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,44.0,130.085997581482,68.01,6.0,35.8906,2.28571428571429,0.2,-0.3149,4.0,4.0
-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%2C1-3H3,138.0,342.291991233826,13.67,18.0,120.8397,6.76,0.266666666666667,4.579,1.0,1.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,38.0,236.739994049072,0.0,0.0,40.58,2.22222222222222,0.142857142857143,3.7268,0.0,0.0
-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%29,80.0,228.191997528076,125.0,11.0,64.1821,3.02972651605232,0.176470588235294,2.5271,5.0,4.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,82.0,200.159996032715,104.08,12.0,69.5276,2.83111111111111,0.0588235294117647,1.6824,4.0,4.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,12.0,162.820997238159,0.0,0.0,24.421,0.0,0.0,2.1425,0.0,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,50.0,146.080996513367,55.05,6.0,41.816,2.21453287197232,0.181818181818182,2.1266,3.0,1.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,40.0,114.082997322083,35.25,6.0,37.4064,1.70414201183432,0.111111111111111,1.2774,2.0,2.0
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,50.0,144.088996887207,78.18,6.0,39.2691,2.5,0.181818181818182,-0.6643,3.0,4.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,20.0,153.822996139526,0.0,0.0,26.143,0.0,0.0,2.5529,0.0,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,24.0,80.0419979095459,18.46,0.0,21.638,1.33333333333333,0.0,0.0332,2.0,2.0
-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%2C1H3,112.0,296.192992210388,83.83,6.0,86.3921,6.09418282548476,0.0,3.5796,5.0,5.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,82.0,243.05199432373,52.04,12.0,70.7228,2.83111111111111,0.0588235294117647,3.8248,2.0,2.0
-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%29,84.0,188.148996353149,56.94,15.0,57.6404,1.64571428571429,0.0,1.6035,2.0,3.0
-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,128.0,264.241992950439,0.0,26.0,96.466,2.4234693877551,0.0,6.2994,0.0,0.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,12.0,207.271997451782,0.0,0.0,27.495,0.0,0.0,2.2986,0.0,0.0
-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,100.0,232.149993896484,74.6,12.0,63.0786,1.98347107438017,0.0,1.8732,4.0,4.0
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,18.0,84.0339984893799,65.18,0.0,22.2416,5.33333333333333,0.2,0.074,4.0,4.0
-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%2C1-4H3,100.0,246.20799446106,30.33,12.0,87.4687,4.25,0.19047619047619,3.2348,3.0,3.0
-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%29,58.0,166.114995956421,41.82,6.0,53.0088,4.1522491349481,0.230769230769231,2.6932,3.0,3.0
-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%29,84.0,186.152996063232,55.43,15.0,60.7471,1.64571428571429,0.0,2.4371,1.0,1.0
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,24.0,92.0569982528687,46.33,0.0,27.2484,3.84,0.5,-0.2715,3.0,3.0
-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%29,80.0,216.111995697021,124.63,10.0,53.1664,3.49519890260631,0.176470588235294,1.677,4.0,4.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,36.0,121.525997161865,26.02,6.0,35.8644,1.8,0.0,1.9222,1.0,1.0
-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%29,108.0,319.660994529724,133.84,11.0,73.9211,4.48753462603878,0.227272727272727,1.6368,5.0,7.0
-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%29,98.0,254.183994293213,74.05,6.0,80.8015,5.37890625,0.142857142857143,3.1476,5.0,5.0
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,48.0,140.10099697113,44.62,6.0,45.8025,3.78698224852071,0.181818181818182,1.9899,3.0,3.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,18.0,118.949996948242,0.0,0.0,30.58,5.33333333333333,0.4,2.0202,0.0,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,40.0,118.070997238159,45.82,6.0,35.264,2.0,0.111111111111111,2.118,2.0,0.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,48.0,194.423995018005,20.23,6.0,43.1368,1.75,0.0,3.3524,1.0,1.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,22.0,165.833995819092,0.0,0.0,30.438,3.0,0.0,3.0682,0.0,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,20.0,64.0429983139038,20.23,0.0,21.9718,0.0,0.0,0.7772,1.0,1.0
-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%29,98.0,275.045992851257,49.36,6.0,68.6375,2.96296296296296,0.210526315789474,2.2551,2.0,3.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,22.0,68.0309982299805,26.3,0.0,15.576,0.444444444444444,0.0,-0.0667,2.0,2.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,26.0,80.0499992370605,68.32,5.0,18.7931,0.979591836734694,0.0,-0.7827,2.0,2.0
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,64.0,253.088995933533,45.61,0.0,69.754,5.58448753462604,0.428571428571429,4.2774,3.0,3.0
-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%29,104.0,309.692995071411,106.47,12.0,81.1542,5.28979591836735,0.181818181818182,1.7543,4.0,5.0
-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%2C1-3H3,98.0,248.199994087219,26.56,12.0,82.8967,4.49632653061224,0.285714285714286,1.5062,2.0,2.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,34.0,121.525997161865,12.89,6.0,33.794,1.8,0.125,1.8204,1.0,1.0
-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%29,64.0,208.157998085022,131.57,5.0,55.1635,3.96,0.285714285714286,1.9203,6.0,5.0
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,48.0,170.985996246338,52.04,6.0,45.2868,1.75,0.0,2.1578,2.0,2.0
-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%2C17H2,90.0,238.180994033813,52.32,12.0,76.6129,5.12,0.25,3.139,3.0,3.0
-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%2C4-5H2,84.0,190.136995315552,45.82,11.0,60.178,1.55555555555556,0.0588235294117647,3.3698,2.0,0.0
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,76.0,291.251001358032,158.02,5.0,69.046,3.76923076923077,0.375,2.172,7.0,9.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,74.0,204.212997436523,77.34,12.0,65.8318,3.5,0.125,3.0022,3.0,3.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,68.0,239.10199546814,54.57,0.0,70.1865,9.679012345679,0.75,4.5446,4.0,4.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,56.0,140.096996307373,26.3,6.0,40.398,1.6,0.0,1.5382,2.0,2.0
-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%29,60.0,172.094995498657,80.59,6.0,44.4991,3.7037037037037,0.153846153846154,-0.1391,3.0,4.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,26.0,96.1140003204346,63.19,0.0,23.9281,0.979591836734694,0.0,-0.3602,3.0,3.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,36.0,108.055997848511,66.24,6.0,25.3616,1.8,0.0,-0.1122,4.0,4.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,48.0,122.105997085571,26.02,6.0,45.0654,1.75,0.0,2.194,1.0,1.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,92.0,238.180994033813,44.48,12.0,79.3284,4.5,0.2,3.4564,3.0,3.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,100.0,226.169994354248,60.16,12.0,68.8984,1.98347107438017,0.0,2.3526,3.0,3.0
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,30.0,162.378995895386,40.13,0.0,25.9835,2.66666666666667,0.166666666666667,0.1065,1.0,2.0
-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%2C21-22H2,114.0,270.22999382019,75.89,12.0,93.7375,4.30839002267574,0.0833333333333333,3.7987,3.0,3.0
-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%2C2H3,130.0,272.217992782593,37.3,0.0,85.9458,2.11111111111111,0.0,3.6366,2.0,2.0
-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%29,282.0,710.563988685608,300.12,30.0,193.9072,10.5024005486968,0.157894736842105,8.5472,14.0,16.0
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,14.0,64.0469989776611,38.05,0.0,22.4811,4.0,0.5,-0.1403,2.0,2.0
-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%29,144.0,384.287993431091,149.03,12.0,100.5129,6.49750096116878,0.2,1.5463,8.0,9.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,66.0,168.106995582581,38.69,6.0,47.7218,1.92,0.142857142857143,1.6347,3.0,3.0
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,60.0,223.013994216919,18.46,6.0,57.46,4.88888888888889,0.428571428571429,3.1124,2.0,2.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,16.0,83.496997833252,0.0,0.0,25.284,4.0,0.0,2.1489,0.0,0.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,10.0,183.829998016357,0.0,0.0,27.588,4.0,0.333333333333333,1.7762,0.0,0.0
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,22.0,88.068998336792,38.05,0.0,31.7151,6.0,0.666666666666667,0.6399,2.0,2.0
-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%2Fh1-5H3,108.0,282.146993637085,137.46,6.0,81.082,3.6734693877551,0.19047619047619,4.8951,6.0,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,24.0,72.0659980773926,0.0,6.0,26.442,1.33333333333333,0.0,1.6866,0.0,0.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,60.0,284.783992767334,0.0,0.0,57.846,1.5625,0.0,3.6444,0.0,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,42.0,112.090997695923,52.04,6.0,40.0038,1.70414201183432,0.0,1.1594,2.0,2.0
-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%2C1-2H3,104.0,296.261994361877,54.74,6.0,92.2515,6.20408163265306,0.434782608695652,5.3212,3.0,3.0
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,64.0,158.138996124268,26.02,12.0,56.2904,2.26843100189036,0.0714285714285714,2.9358,1.0,1.0
-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%29,192.0,541.197987556458,191.13,6.0,131.2098,8.28341855368882,0.1,-0.436299999999997,12.0,12.0
-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%29,72.0,206.161997795105,126.84,10.0,51.0484,2.34319526627219,0.133333333333333,2.2471,3.0,3.0
-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%2C1-5H3,192.0,420.290988922119,118.22,0.0,125.142,4.08163265306122,0.138888888888889,2.73910000000001,6.0,6.0
-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%2C1-3H3,106.0,287.636992454529,35.53,12.0,83.611,4.73338203067933,0.227272727272727,4.3374,3.0,3.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,10.0,48.0439987182617,0.0,0.0,20.394,4.0,0.333333333333333,1.3584,0.0,0.0
-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%2C1H3,110.0,258.167993545532,79.96,12.0,73.308,2.390625,0.0454545454545455,3.2018,4.0,2.0
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,50.0,120.109996795654,0.0,11.0,43.948,1.38271604938272,0.0,2.8398,0.0,0.0
-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%2C1-4H3,162.0,336.213991165161,118.22,0.0,92.821,1.87755102040816,0.0344827586206897,-0.0698999999999971,6.0,6.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,36.0,124.101997375488,29.26,0.0,45.5764,7.0,0.666666666666667,1.7623,2.0,2.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,16.0,68.0349988937378,46.33,0.0,18.0144,4.0,0.25,-1.0517,3.0,3.0
-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%29,78.0,202.155996322632,90.38,12.0,61.6778,3.76923076923077,0.117647058823529,2.4918,4.0,4.0
-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%29,78.0,245.04399394989,32.59,6.0,68.5398,4.42361111111111,0.125,3.7098,2.0,2.0
-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%29,74.0,212.119995117188,87.64,6.0,61.8308,4.42361111111111,0.25,3.1246,5.0,3.0
-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%29,84.0,285.064992904663,43.37,6.0,78.7265,6.81656804733728,0.473684210526316,2.0432,2.0,3.0
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,34.0,119.529996871948,0.0,6.0,35.999,1.8,0.125,2.4254,0.0,0.0
-InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,90.0,200.159996032715,57.46,15.0,63.1624,1.67521367521368,0.0,1.8425,2.0,3.0
-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%29,314.0,764.488981246948,221.35,6.0,212.296,10.9301123730545,0.0793650793650794,3.79210000000001,15.0,15.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,22.0,126.925996780396,40.13,0.0,21.1875,3.0,0.2,-0.46,1.0,2.0
-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%2C16-17H2,86.0,255.062994003296,52.04,12.0,74.5348,3.48444444444444,0.111111111111111,3.7486,2.0,2.0
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.0,52.0359992980957,29.26,0.0,17.8744,0.0,0.0,-0.5783,2.0,2.0
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,34.0,124.101997375488,24.06,0.0,45.8214,9.14285714285714,0.777777777777778,1.6808,2.0,2.0
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,64.0,158.138996124268,26.02,12.0,56.2904,2.47933884297521,0.0714285714285714,2.9358,1.0,1.0
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,16.0,130.380996704102,0.0,0.0,26.214,4.0,0.25,2.0289,0.0,0.0
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,38.0,116.078997612,32.67,0.0,33.6162,2.3801652892562,0.111111111111111,1.4817,3.0,3.0
-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%29,98.0,278.201992988586,62.05,6.0,90.8726,9.03686087990488,0.409090909090909,4.6299,4.0,4.0
-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%2C1-4H3,94.0,232.200994491577,6.48,12.0,84.344,4.5,0.2,3.4094,2.0,2.0
-InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,326.0,852.645988464355,437.74,24.0,199.1444,10.52734375,0.142857142857143,5.1616,18.0,22.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,14.0,106.938997268677,0.0,0.0,25.713,4.0,0.25,1.9777,0.0,0.0
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,24.0,165.833995819092,0.0,0.0,31.01,5.33333333333333,0.2,2.5954,0.0,0.0
-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%29,98.0,289.155993461609,113.04,5.0,70.3366,9.58579881656805,0.428571428571429,1.5092,5.0,6.0
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,36.0,98.0839977264404,26.02,6.0,35.5914,1.8,0.0,1.5772,1.0,1.0
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,20.0,82.0379981994629,53.31,0.0,21.6375,5.33333333333333,0.4,0.6393,3.0,3.0
-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,90.0,277.041993141174,55.05,12.0,71.8,3.99583766909469,0.157894736842105,5.2171,3.0,1.0
-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%29,102.0,242.180995941162,131.08,16.0,68.9132,2.88,0.0476190476190476,0.4458,5.0,5.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,6.0,82.9169979095459,0.0,0.0,16.573,0.0,0.0,1.4215,0.0,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,24.0,76.0539979934692,9.23,0.0,26.762,5.33333333333333,0.2,1.4313,1.0,1.0
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,26.0,104.063997268677,29.46,0.0,32.8128,7.2,0.714285714285714,0.7954,2.0,2.0
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,40.0,140.10099697113,32.67,0.0,46.461,7.90123456790123,0.6,1.6407,3.0,3.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,90.0,228.165994644165,70.5,12.0,73.8068,3.32179930795848,0.157894736842105,2.5352,4.0,4.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,78.0,176.137996673584,56.94,15.0,52.9034,1.546875,0.0,1.2951,2.0,3.0
-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%2C3-4H2,86.0,292.5299949646,62.68,0.0,62.8682,2.48828125,0.117647058823529,2.8514,4.0,4.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,104.0,303.17699432373,132.68,10.0,64.4168,4.25,0.19047619047619,3.9848,5.0,5.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,14.0,68.0309982299805,37.3,0.0,17.8328,4.0,0.25,0.257,2.0,2.0
-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%2C3H2,120.0,356.849990844727,0.0,0.0,78.054,0.855424370683894,0.0,5.2702,0.0,0.0
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,56.0,134.116996765137,26.02,11.0,48.3604,1.45124716553288,0.0,2.422,1.0,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,36.0,104.063997268677,40.46,6.0,29.7716,1.8,0.0,1.0978,2.0,2.0
-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%2C9-10H2,114.0,252.187994003296,40.62,12.0,68.1914,2.2032,0.0,2.0892,4.0,4.0
-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%29,226.0,662.365983009338,301.45,0.0,170.6585,24.1229672532858,0.63265306122449,-3.49139999999999,11.0,15.0
-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%29,58.0,170.106996536255,74.58,6.0,47.441,4.1522491349481,0.230769230769231,0.702799999999999,5.0,5.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,38.0,150.137998580933,93.07,0.0,42.1196,5.53086419753086,0.555555555555556,-1.51,2.0,3.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,30.0,92.0569982528687,32.67,0.0,24.3822,1.18518518518519,0.142857142857143,0.7015,3.0,3.0
-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%2C1-6H3,188.0,432.254988670349,120.89,0.0,113.7868,3.8939967550027,0.25,1.6927,9.0,9.0
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,42.0,127.053997039795,66.24,6.0,25.3196,1.70414201183432,0.0,0.0268999999999999,4.0,4.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,12.0,70.0960006713867,62.65,0.0,22.3867,0.0,0.0,0.9134,2.0,2.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,56.0,273.394994735718,54.57,0.0,57.6225,7.04,0.692307692307692,2.8607,4.0,4.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,34.0,96.0879974365234,0.0,6.0,35.82,1.8,0.125,2.249,0.0,0.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,84.0,186.152996063232,55.43,15.0,60.7471,1.64571428571429,0.0,2.4371,1.0,1.0
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,24.0,94.0489978790283,52.82,0.0,27.3466,3.84,0.333333333333333,0.0787,3.0,3.0
-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%29,76.0,220.168997764587,138.14,10.0,56.4481,2.57142857142857,0.1875,2.1201,5.0,5.0
-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%29,88.0,220.142994880676,82.25,6.0,58.317,2.29072315558802,0.111111111111111,1.2522,5.0,5.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,36.0,124.123999595642,84.81,6.0,30.9488,1.8,0.0,0.4709,4.0,4.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,16.0,68.0349988937378,32.67,0.0,19.482,4.0,0.25,0.2294,3.0,3.0
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,70.0,177.136995315552,26.02,12.0,56.2484,2.75,0.0666666666666667,3.0749,1.0,1.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,34.0,126.05099773407,96.98,0.0,29.9423,3.55555555555556,0.5,-0.5451,6.0,6.0
-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%2C1H3,274.0,738.283981323242,59.08,18.0,214.172,10.3105799175154,0.315789473684211,9.41330000000001,6.0,6.0
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,42.0,133.536996841431,26.02,6.0,40.6014,1.70414201183432,0.0,2.2306,1.0,1.0
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,30.0,162.378995895386,40.46,0.0,27.4046,2.66666666666667,0.166666666666667,1.5911,2.0,2.0
-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%2C1-2H3,92.0,356.89199256897,54.57,6.0,78.0115,4.23140495867769,0.263157894736842,5.6015,4.0,4.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,70.0,196.193998336792,105.2,11.0,59.7725,2.5344,0.133333333333333,1.6779,4.0,5.0
-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%2C1-6H3,242.0,568.367985725403,118.98,16.0,159.4301,6.43681025275899,0.204081632653061,4.3232,9.0,9.0
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,28.0,102.071997642517,44.08,0.0,34.4975,7.2,0.571428571428571,2.102,2.0,2.0
-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%29,86.0,248.178997039795,145.57,10.0,61.8308,3.48444444444444,0.166666666666667,2.8374,6.0,6.0
-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%29,158.0,336.264991760254,65.18,0.0,107.8758,3.33615504566719,0.0666666666666667,4.9307,4.0,4.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,26.0,98.0409984588623,76.75,0.0,23.9135,2.66666666666667,0.333333333333333,0.0924,5.0,5.0
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,38.0,112.090997695923,38.05,6.0,37.4691,2.3801652892562,0.222222222222222,0.6499,2.0,2.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,56.0,140.096996307373,30.21,11.0,42.484,1.6,0.0,1.793,1.0,2.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,12.0,40.0209989547729,12.53,0.0,10.819,0.0,0.0,0.0166,1.0,1.0
-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%29,90.0,198.163995742798,55.43,15.0,65.4841,1.67521367521368,0.0,2.7455,1.0,1.0
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,62.0,158.095996856689,74.5,10.0,44.9157,1.70132325141777,0.0769230769230769,1.9943,3.0,1.0
-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%29,86.0,232.110995292664,124.22,5.0,52.2612,3.48444444444444,0.166666666666667,0.8105,7.0,6.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,36.0,100.079998016357,52.04,6.0,35.2668,1.48760330578512,0.0,0.851,2.0,2.0
-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,108.0,368.280990600586,0.0,0.0,76.098,0.900890548692904,0.0,5.2415,0.0,0.0
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,36.0,104.063997268677,34.14,0.0,28.294,1.8,0.0,0.2506,2.0,2.0
-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%29,90.0,240.129994392395,116.18,10.0,64.4645,3.75,0.210526315789474,3.3799,4.0,4.0
-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%2C1-4H3,100.0,248.199994087219,23.55,12.0,84.9705,4.25,0.19047619047619,3.0496,3.0,3.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,10.0,94.9279975891113,0.0,0.0,21.44,4.0,0.333333333333333,1.464,0.0,0.0
-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%29,54.0,182.066995620728,124.83,0.0,34.7782,8.33333333333333,0.5,-6.879,3.0,6.0
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,44.0,154.064997673035,114.37,0.0,38.1994,3.78698224852071,0.5,0.229,7.0,5.0
-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%2C1-2H3,114.0,240.219993591309,0.0,21.0,88.434,2.11764705882353,0.0,5.763,0.0,0.0
-InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,76.0,214.184997558594,113.7,11.0,58.7824,2.76543209876543,0.125,2.6541,3.0,2.0
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,52.0,144.088996887207,71.84,6.0,44.4134,2.21453287197232,0.0909090909090909,2.0086,3.0,1.0
-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%29,110.0,294.22699546814,95.75,11.0,78.7584,3.85484830458061,0.181818181818182,1.5041,4.0,7.0
-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%2C1-6H2,86.0,682.492992401123,54.57,0.0,104.9895,9.5625,0.631578947368421,5.6195,4.0,4.0
-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%29,76.0,224.130994796753,106.62,6.0,61.798,6.47933884297521,0.411764705882353,1.789,6.0,6.0
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,14.0,64.0469989776611,38.05,0.0,22.3871,4.0,0.5,-0.3643,2.0,2.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,74.0,209.5909948349,35.25,12.0,62.3804,3.5,0.125,3.7145,2.0,2.0
-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%29,124.0,354.602990150452,95.18,12.0,76.809,5.25,0.2,3.946,4.0,3.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,10.0,94.9279975891113,0.0,0.0,19.482,4.0,0.0,1.3824,0.0,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,36.0,251.860996246338,40.46,0.0,44.1926,2.0,0.5,0.7472,2.0,2.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,24.0,94.0489978790283,38.66,0.0,26.585,6.0,0.5,1.3404,3.0,1.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,16.0,83.496997833252,0.0,0.0,25.534,4.0,0.25,1.8013,0.0,0.0
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,10.0,119.924998283386,20.23,0.0,20.8798,4.0,0.333333333333333,0.3736,1.0,1.0
-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%29,112.0,384.812990188599,80.26,0.0,68.704,1.36979785969084,0.1,0.5641,2.0,4.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,66.0,172.14599609375,24.06,12.0,60.1294,3.59183673469388,0.2,3.1256,2.0,2.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,78.0,174.13799571991,39.16,15.0,58.1324,1.546875,0.0,3.1682,1.0,2.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,78.0,250.101994514465,163.25,0.0,58.58,5.68047337278106,0.470588235294118,-2.8439,10.0,10.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,64.0,277.340992927551,9.23,6.0,58.044,1.77514792899408,0.0769230769230769,4.9622,1.0,1.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,60.0,284.783992767334,0.0,6.0,56.502,1.5625,0.0,5.607,0.0,0.0
-InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,110.0,296.200993537903,100.99,11.0,84.717,5.78566732412886,0.375,2.4621,6.0,6.0
-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%29,64.0,192.089996337891,127.43,5.0,48.6152,4.38781163434903,0.285714285714286,1.1273,6.0,5.0
-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%29,92.0,212.17099571228,57.46,16.0,66.3554,2.29072315558802,0.0526315789473684,2.0479,2.0,3.0
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,28.0,100.079998016357,29.26,0.0,36.1544,5.0,0.571428571428571,0.5341,2.0,2.0
-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%2C15H2,94.0,214.158994674683,60.16,12.0,64.1614,1.96,0.0,2.0442,3.0,3.0
-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%29,98.0,264.224996566772,106.35,12.0,73.2131,4.23140495867769,0.15,2.5572,6.0,6.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,20.0,80.0419979095459,26.3,0.0,21.963,5.33333333333333,0.4,0.693,2.0,2.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,70.0,172.14599609375,52.04,12.0,60.7028,2.75,0.0666666666666667,2.518,2.0,2.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,46.0,112.086997032166,13.14,10.0,36.214,0.996539792387543,0.0,2.4328,0.0,1.0
-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%29,78.0,174.141996383667,55.43,15.0,56.0101,1.546875,0.0,2.1287,1.0,1.0
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,24.0,104.085999488831,51.75,0.0,21.897,5.33333333333333,0.2,0.6732,3.0,3.0
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,34.0,104.063997268677,21.76,0.0,30.756,1.8,0.5,0.5878,2.0,2.0
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,28.0,104.067997932434,46.33,0.0,31.8654,5.0,0.571428571428571,0.1186,3.0,3.0
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,32.0,90.0609979629517,20.31,0.0,24.6512,0.96,0.0,0.1765,2.0,2.0
\ No newline at end of file
+SMILES,NumberOfHal,HydrophobicGroups,MolecularWeight,FractionRotatableBonds,HeteroCycles,AromaticBonds,MolarRefractivity,SO2Groups,RotatableBonds,PolarSurfaceArea,HBD1,HeavyBonds,KierShape1,ZagrebIndex1,HBD2,GraphShapeCoefficient,NumberOfAtoms,KierShape2,NumberOfBonds,KierShape3,TopologicalDiameter,LogP,HBA1,AliphaticOHGroups,HBA2
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.0,0.0,83.496997833252,0.25,0.0,0.0,25.19,0.0,1.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,1.9249,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.0,0.0,231.293996810913,0.4,0.0,0.0,37.229,0.0,2.0,0.0,0.0,5.0,6.0,20.0,0.0,3.0,6.0,3.2,5.0,3.0,4.0,2.3836,0.0,0.0,0.0
+InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0,0.0,202.155996322632,0.0,2.0,15.0,60.9574,0.0,0.0,70.35,2.0,18.0,11.1111111111111,90.0,2.0,6.0,16.0,4.03292181069959,18.0,1.76454293628809,7.0,1.2375,3.0,0.0,4.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,0.0,164.118995666504,0.307692307692308,0.0,6.0,53.447,0.0,4.0,18.46,0.0,13.0,11.0769230769231,58.0,0.0,7.0,13.0,5.671875,13.0,3.0,8.0,2.4323,2.0,0.0,2.0
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,1.0,0.0,101.491997718811,0.2,0.0,0.0,24.936,0.0,1.0,20.31,0.0,5.0,6.0,22.0,0.0,2.0,6.0,2.22222222222222,5.0,3.0,3.0,0.9068,2.0,0.0,2.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,0.0,130.085997581482,0.1,1.0,6.0,37.5902,0.0,1.0,71.5,2.0,10.0,8.1,44.0,1.0,5.0,10.0,4.0,10.0,2.28571428571429,6.0,0.2599,4.0,1.0,4.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,0.0,184.156995773315,0.125,0.0,12.0,64.5148,0.0,2.0,52.04,2.0,16.0,11.484375,74.0,0.0,9.0,15.0,5.36507936507936,16.0,3.5,10.0,2.4418,2.0,0.0,2.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.0,92.0529975891113,0.142857142857143,1.0,5.0,24.0955,0.0,1.0,30.21,0.0,7.0,5.14285714285714,30.0,0.0,3.0,7.0,2.34375,7.0,1.18518518518519,4.0,1.0921,1.0,0.0,2.0
+InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.0,0.0,258.17199420929,0.238095238095238,1.0,6.0,72.1609,0.0,5.0,80.32,2.0,21.0,16.3718820861678,96.0,2.0,11.0,20.0,8.44444444444444,21.0,5.05785123966942,12.0,0.869100000000001,6.0,0.0,6.0
+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%29,2.0,0.0,287.06099319458,0.421052631578947,0.0,6.0,78.3026,0.0,8.0,71.01,1.0,19.0,17.0526315789474,86.0,1.0,10.0,19.0,9.03125,19.0,5.87755102040816,11.0,-0.1265,2.0,0.0,3.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,12.0,352.259990692139,0.571428571428571,0.0,6.0,113.619,0.0,16.0,52.6,0.0,28.0,26.0357142857143,124.0,0.0,16.0,28.0,15.7889273356401,28.0,10.0535395597858,17.0,6.43300000000001,4.0,0.0,4.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,64.0429983139038,0.0,1.0,5.0,18.708,0.0,0.0,13.14,0.0,5.0,3.2,20.0,0.0,1.0,5.0,1.44,5.0,0.64,2.0,1.2796,0.0,0.0,1.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,0.0,240.219993591309,0.0,0.0,24.0,87.652,0.0,0.0,0.0,0.0,24.0,12.5347222222222,120.0,0.0,8.0,20.0,4.75,24.0,1.82082644628099,9.0,5.7372,0.0,0.0,0.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,74.0619983673096,0.0,1.0,6.0,24.237,0.0,0.0,12.89,0.0,6.0,4.16666666666667,24.0,0.0,2.0,6.0,2.22222222222222,6.0,1.33333333333333,3.0,1.0816,1.0,0.0,1.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,110.094997406006,0.0,0.0,6.0,40.3284,0.0,0.0,26.02,1.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,1.8856,1.0,0.0,1.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.0,0.0,281.656992912292,0.363636363636364,0.0,12.0,90.2287,0.0,8.0,13.67,1.0,22.0,17.3553719008264,98.0,1.0,11.0,21.0,9.9039780521262,22.0,6.328125,12.0,2.7778,1.0,0.0,1.0
+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%2C1-4H3,1.0,9.0,387.712989807129,0.0909090909090909,0.0,0.0,108.953,0.0,3.0,60.44,0.0,33.0,20.8778696051423,178.0,0.0,11.0,29.0,6.50892857142857,33.0,2.44421487603306,12.0,4.6076,4.0,0.0,4.0
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,0.0,116.074996948242,0.375,0.0,0.0,37.3858,0.0,3.0,29.46,1.0,8.0,9.0,38.0,1.0,4.0,9.0,3.2396694214876,8.0,8.0,5.0,1.1823,2.0,1.0,2.0
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,1.0,0.0,75.4739980697632,0.333333333333333,0.0,0.0,16.784,0.0,1.0,17.07,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,0.4241,1.0,0.0,1.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,5.0,0.0,201.286994934082,0.166666666666667,0.0,0.0,35.784,0.0,1.0,0.0,0.0,6.0,7.0,30.0,0.0,2.0,7.0,1.85185185185185,6.0,2.66666666666667,3.0,3.1603,0.0,0.0,0.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,1.0,0.0,347.721994400024,0.24,1.0,12.0,97.4773,0.0,6.0,119.16,3.0,25.0,20.3136,116.0,3.0,13.0,24.0,10.2222222222222,25.0,6.68244575936884,14.0,2.9532,6.0,2.0,6.0
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,0.0,68.0349988937378,0.0,0.0,0.0,19.9252,0.0,0.0,58.61,2.0,4.0,5.0,16.0,1.0,2.0,5.0,2.25,4.0,4.0,3.0,-0.1635,3.0,1.0,3.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,110.094997406006,0.0,0.0,6.0,40.3284,0.0,0.0,26.02,1.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,1.8856,1.0,0.0,1.0
+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%2C1-5H3,2.0,20.0,585.339984893799,0.291666666666667,0.0,6.0,186.725,0.0,14.0,29.54,0.0,48.0,35.3107638888889,236.0,0.0,24.0,44.0,15.48,48.0,7.84765625,25.0,10.4663,3.0,0.0,3.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,1.0,152.107995986938,0.153846153846154,1.0,6.0,46.56,0.0,2.0,18.46,0.0,13.0,8.59171597633136,60.0,0.0,6.0,12.0,3.80622837370242,13.0,1.8595041322314,7.0,2.3678,2.0,0.0,2.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,2.0,0.0,373.966993331909,0.0,0.0,12.0,79.5614,0.0,0.0,60.16,1.0,21.0,13.9591836734694,106.0,0.0,7.0,19.0,5.080078125,21.0,2.08601177003169,8.0,3.5692,3.0,0.0,3.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,128.089997291565,0.1,0.0,6.0,41.8188,0.0,1.0,61.27,2.0,10.0,8.1,46.0,0.0,5.0,10.0,3.40828402366864,10.0,1.99111111111111,6.0,0.8596,3.0,0.0,3.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,0.0,130.081996917725,0.1,0.0,6.0,40.001,0.0,1.0,45.82,0.0,10.0,8.1,46.0,0.0,4.0,10.0,3.40828402366864,10.0,1.99111111111111,5.0,2.4264,2.0,0.0,0.0
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,0.0,131.002998352051,0.428571428571429,0.0,0.0,28.6335,0.0,3.0,54.57,0.0,7.0,8.0,32.0,0.0,3.0,8.0,3.11111111111111,7.0,2.22222222222222,4.0,1.0337,4.0,0.0,4.0
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.0,3.0,166.136998176575,0.181818181818182,0.0,0.0,39.7501,2.0,2.0,77.61,1.0,11.0,9.09090909090909,52.0,2.0,5.0,11.0,3.6,11.0,3.78698224852071,6.0,1.4497,3.0,0.0,4.0
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0,1.0,96.0879974365234,0.125,0.0,0.0,36.678,0.0,1.0,0.0,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,2.5287,0.0,0.0,0.0
+InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,12.0,0.0,545.545986175537,0.0,0.0,0.0,97.546,0.0,0.0,0.0,0.0,26.0,14.3520710059172,172.0,0.0,5.0,22.0,2.33333333333333,26.0,0.478710002519526,6.0,6.223,0.0,0.0,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,0.0,294.204993247986,0.12,0.0,12.0,90.6437,0.0,3.0,87.28,1.0,25.0,17.8112,120.0,1.0,10.0,23.0,7.92,25.0,4.15879017013232,11.0,3.8385,5.0,0.0,3.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,0.0,142.09299659729,0.0909090909090909,0.0,6.0,43.5046,0.0,1.0,52.82,2.0,11.0,9.09090909090909,50.0,2.0,6.0,11.0,4.13265306122449,11.0,3.26530612244898,7.0,2.0001,3.0,1.0,3.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,0.0,222.138995170593,0.105263157894737,3.0,15.0,61.716,0.0,2.0,76.26,0.0,19.0,12.0554016620499,92.0,0.0,8.0,17.0,4.93827160493827,19.0,2.29072315558802,9.0,3.0257,3.0,0.0,3.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0,0.0,136.069997787476,0.2,1.0,0.0,30.2964,0.0,2.0,65.34,0.0,10.0,8.1,44.0,0.0,6.0,10.0,4.0,10.0,2.28571428571429,7.0,-0.1574,6.0,0.0,6.0
+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%2C3-4H2,4.0,0.0,339.993993759155,0.157894736842105,1.0,0.0,72.5092,0.0,3.0,62.68,0.0,19.0,14.409972299169,96.0,0.0,7.0,18.0,5.17479191438763,19.0,2.65927977839335,8.0,3.4588,4.0,0.0,4.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,0.0,142.391996383667,0.4,0.0,0.0,31.081,0.0,2.0,0.0,0.0,5.0,6.0,20.0,0.0,3.0,6.0,3.2,5.0,3.0,4.0,2.0714,0.0,0.0,0.0
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,40.0249996185303,0.0,0.0,0.0,13.2471,0.0,0.0,38.05,2.0,2.0,3.0,6.0,1.0,1.0,3.0,2.0,2.0,0.0,2.0,-0.9205,2.0,0.0,2.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,5.0,0.0,265.329993247986,0.0,0.0,6.0,53.1568,0.0,0.0,20.23,1.0,12.0,10.0833333333333,60.0,1.0,4.0,12.0,3.39506172839506,12.0,1.5625,5.0,4.6592,1.0,0.0,1.0
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,3.0,128.089997291565,0.444444444444444,0.0,0.0,41.774,0.0,4.0,32.67,0.0,9.0,10.0,38.0,0.0,6.0,10.0,5.76,9.0,7.0,7.0,1.1065,3.0,0.0,3.0
+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%2C1-2H3,3.0,2.0,319.153991699219,0.347826086956522,0.0,6.0,81.883,0.0,8.0,94.88,0.0,23.0,21.0434782608696,112.0,0.0,8.0,23.0,8.90909090909091,23.0,5.5,9.0,5.1946,5.0,0.0,1.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,0.0,118.369997024536,0.0,0.0,0.0,21.347,0.0,0.0,0.0,0.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,1.9864,0.0,0.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.0,0.0,209.681999206543,0.545454545454545,0.0,0.0,62.97,0.0,6.0,60.63,0.0,11.0,12.0,48.0,0.0,6.0,12.0,6.50887573964497,11.0,5.32544378698225,7.0,3.0988,3.0,0.0,3.0
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,56.0239992141724,0.0,0.0,0.0,15.3082,0.0,0.0,58.61,2.0,3.0,4.0,10.0,1.0,2.0,4.0,3.0,3.0,4.0,3.0,-0.5536,3.0,1.0,3.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,0.0,140.096996307373,0.272727272727273,0.0,6.0,41.912,0.0,3.0,26.3,0.0,11.0,9.09090909090909,48.0,0.0,6.0,11.0,4.79289940828402,11.0,3.78698224852071,7.0,1.7497,2.0,0.0,2.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.0,0.0,245.968996047974,0.357142857142857,1.0,0.0,56.6374,0.0,5.0,51.38,1.0,14.0,12.0714285714286,64.0,1.0,6.0,14.0,5.77777777777778,14.0,3.27272727272727,7.0,2.2128,4.0,0.0,4.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,0.0,148.076996803284,0.4,0.0,0.0,38.6783,0.0,4.0,75.96,1.0,10.0,11.0,44.0,2.0,6.0,11.0,5.625,10.0,7.90123456790123,7.0,-1.0504,4.0,1.0,5.0
+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,9.0,0.0,863.267990112305,0.0454545454545455,0.0,12.0,121.178,0.0,1.0,0.0,0.0,22.0,17.3553719008264,112.0,0.0,8.0,21.0,6.24567474048443,22.0,2.8125,9.0,10.2161,0.0,0.0,0.0
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,2.0,0.0,150.947996139526,0.714285714285714,0.0,0.0,33.344,0.0,5.0,18.46,0.0,7.0,8.0,26.0,0.0,6.0,8.0,7.0,7.0,7.2,7.0,1.4122,2.0,0.0,2.0
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.0,0.0,238.137994766235,0.388888888888889,0.0,6.0,71.1953,0.0,7.0,101.55,3.0,18.0,16.0555555555556,82.0,3.0,8.0,18.0,8.22684310018904,18.0,4.56599286563615,9.0,0.9507,6.0,2.0,4.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,1.0,0.0,153.523996353149,0.1,0.0,6.0,40.274,0.0,1.0,45.82,0.0,10.0,8.1,46.0,0.0,4.0,10.0,3.40828402366864,10.0,1.99111111111111,5.0,2.7714,2.0,0.0,0.0
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0,0.0,100.079998016357,0.125,0.0,6.0,34.2521,0.0,1.0,38.05,2.0,8.0,6.125,34.0,1.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,0.9722,2.0,0.0,2.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,4.0,140.10099697113,0.7,0.0,0.0,47.184,0.0,7.0,32.67,0.0,10.0,11.0,40.0,0.0,7.0,11.0,8.1,10.0,6.4,8.0,2.57,3.0,0.0,3.0
+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%29,0.0,0.0,168.110996246338,0.230769230769231,0.0,6.0,51.7253,0.0,3.0,64.85,3.0,13.0,11.0769230769231,58.0,3.0,8.0,13.0,5.671875,13.0,4.1522491349481,9.0,1.4822,4.0,2.0,4.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,4.0,0.0,100.013996124268,0.0,0.0,0.0,11.458,0.0,0.0,0.0,0.0,5.0,6.0,22.0,0.0,2.0,6.0,2.22222222222222,5.0,3.0,3.0,1.991,0.0,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,0.0,116.074996948242,0.111111111111111,0.0,6.0,34.6588,0.0,1.0,29.46,1.0,9.0,7.11111111111111,40.0,1.0,5.0,9.0,3.2396694214876,9.0,2.0,6.0,1.4008,2.0,0.0,2.0
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.0,0.0,292.5299949646,0.117647058823529,1.0,6.0,62.6032,0.0,2.0,62.68,0.0,17.0,12.4567474048443,86.0,0.0,6.0,16.0,4.3491124260355,17.0,2.48828125,7.0,3.1964,4.0,0.0,4.0
+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%2C1H3,0.0,0.0,326.198991775513,0.037037037037037,3.0,0.0,87.1925,0.0,1.0,97.5,3.0,27.0,19.7530864197531,134.0,3.0,8.0,25.0,7.935,27.0,3.70408163265306,9.0,0.2374,6.0,2.0,6.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.0,82.0379981994629,0.4,0.0,0.0,21.9815,0.0,2.0,53.31,2.0,5.0,6.0,20.0,2.0,3.0,6.0,3.2,5.0,5.33333333333333,4.0,0.5157,3.0,1.0,3.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,50.0399990081787,0.0,0.0,0.0,15.81,0.0,0.0,23.79,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,0.69598,1.0,0.0,1.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,4.0,0.0,165.833995819092,0.2,0.0,0.0,30.988,0.0,1.0,0.0,0.0,5.0,6.0,22.0,0.0,2.0,6.0,2.22222222222222,5.0,3.0,3.0,2.5938,0.0,0.0,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,52.0359992980957,0.333333333333333,0.0,0.0,18.1194,0.0,1.0,24.06,2.0,3.0,4.0,10.0,2.0,2.0,4.0,3.0,3.0,4.0,3.0,-0.6598,2.0,0.0,2.0
+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,0.0,0.0,304.215991973877,0.0740740740740741,1.0,18.0,87.9531,0.0,2.0,66.76,2.0,27.0,17.4156378600823,134.0,2.0,9.0,24.0,6.9575,27.0,3.02140309155767,10.0,3.5601,4.0,0.0,4.0
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0,0.0,128.089997291565,0.1,0.0,6.0,39.7952,0.0,1.0,58.61,2.0,10.0,8.1,44.0,1.0,5.0,10.0,4.0,10.0,2.28571428571429,6.0,0.8649,3.0,1.0,3.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,0.0,226.169994354248,0.1,0.0,12.0,71.211,0.0,2.0,43.37,0.0,20.0,13.005,98.0,1.0,8.0,18.0,5.17479191438763,20.0,2.4,9.0,3.1085,2.0,0.0,3.0
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,3.0,0.0,192.431995391846,0.0,0.0,6.0,45.8844,0.0,0.0,26.02,1.0,10.0,8.1,48.0,0.0,4.0,10.0,2.93877551020408,10.0,1.75,5.0,3.229,1.0,0.0,1.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,0.0,122.105997085571,0.0,0.0,6.0,45.0654,0.0,0.0,26.02,1.0,10.0,8.1,48.0,0.0,4.0,10.0,2.93877551020408,10.0,1.75,5.0,2.194,1.0,0.0,1.0
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,5.0,0.0,295.33599281311,0.0714285714285714,0.0,6.0,60.314,0.0,1.0,45.82,0.0,14.0,12.0714285714286,70.0,0.0,5.0,14.0,4.24489795918367,14.0,2.02040816326531,6.0,5.385,2.0,0.0,0.0
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,3.0,0.0,130.380996704102,0.0,0.0,0.0,25.642,0.0,0.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,2.5017,0.0,0.0,0.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,2.0,0.0,295.869995117188,0.454545454545455,0.0,0.0,51.6152,0.0,5.0,80.92,4.0,11.0,12.0,50.0,4.0,6.0,12.0,5.61224489795918,11.0,3.515625,7.0,-0.7802,4.0,4.0,4.0
+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%29,0.0,0.0,210.170994758606,0.0526315789473684,0.0,12.0,70.0818,0.0,1.0,32.59,1.0,19.0,12.0554016620499,92.0,1.0,8.0,17.0,4.93827160493827,19.0,2.41975308641975,9.0,3.8657,2.0,1.0,2.0
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,2.0,0.0,158.970995903015,0.5,0.0,0.0,41.449,0.0,4.0,9.23,0.0,8.0,9.0,34.0,0.0,5.0,9.0,4.83950617283951,8.0,4.5,6.0,2.2576,1.0,0.0,1.0
+InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0,0.0,232.110995292664,0.111111111111111,2.0,6.0,50.5509,0.0,2.0,144.71,5.0,18.0,13.4320987654321,88.0,5.0,8.0,17.0,5.32544378698225,18.0,2.56,9.0,-2.9253,8.0,3.0,9.0
+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%2C13-14H2,0.0,0.0,204.143995285034,0.0588235294117647,0.0,12.0,64.0324,0.0,1.0,92.5,4.0,17.0,12.4567474048443,82.0,2.0,8.0,16.0,5.10416666666667,17.0,2.83111111111111,9.0,1.9292,4.0,0.0,4.0
+InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.0,0.0,206.135994911194,0.375,0.0,6.0,62.5385,0.0,6.0,58.56,2.0,16.0,14.0625,72.0,2.0,10.0,16.0,7.35,16.0,5.77777777777778,11.0,1.7947,4.0,1.0,4.0
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.0,0.0,202.151995658875,0.117647058823529,0.0,12.0,66.1952,0.0,2.0,87.29,3.0,17.0,12.4567474048443,80.0,0.0,9.0,16.0,5.55765595463138,17.0,3.49519890260631,10.0,2.2255,4.0,0.0,4.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.0,0.0,317.94199180603,0.0,1.0,12.0,73.072,0.0,0.0,18.46,0.0,20.0,13.005,100.0,0.0,8.0,18.0,4.83555555555556,20.0,2.4,9.0,6.1982,2.0,0.0,2.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,10.0,0.0,490.638987541199,0.0,0.0,0.0,88.116,0.0,0.0,17.07,0.0,25.0,13.44,164.0,0.0,5.0,21.0,2.22222222222222,25.0,0.45,6.0,4.6182,1.0,0.0,1.0
+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%29,0.0,6.0,408.279989242554,0.393939393939394,0.0,12.0,120.285,0.0,13.0,98.72,0.0,33.0,28.2387511478421,158.0,2.0,16.0,32.0,13.1852551984877,33.0,9.29156283374867,17.0,3.2238,4.0,0.0,6.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,98.0839977264404,0.0,0.0,6.0,35.5914,0.0,0.0,26.02,1.0,8.0,6.125,36.0,0.0,3.0,8.0,2.52,8.0,1.48760330578512,4.0,1.5772,1.0,0.0,1.0
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,2.0,0.0,200.987995147705,0.0833333333333333,0.0,6.0,45.8914,0.0,1.0,66.15,1.0,12.0,10.0833333333333,58.0,1.0,4.0,12.0,3.80622837370242,12.0,2.25,5.0,0.9391,2.0,0.0,3.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.0,104.063997268677,0.0,0.0,6.0,29.7716,0.0,0.0,40.46,2.0,8.0,6.125,36.0,2.0,3.0,8.0,2.52,8.0,1.48760330578512,4.0,1.0978,2.0,0.0,2.0
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,0.0,146.084997177124,0.0909090909090909,0.0,6.0,44.0888,0.0,1.0,97.86,2.0,11.0,9.09090909090909,52.0,0.0,4.0,11.0,3.6,11.0,2.21453287197232,5.0,1.2824,4.0,0.0,2.0
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0,0.0,142.096997261047,0.272727272727273,0.0,6.0,43.5559,0.0,3.0,68.14,4.0,11.0,9.09090909090909,48.0,4.0,6.0,11.0,4.79289940828402,11.0,3.78698224852071,7.0,1.0959,4.0,1.0,4.0
+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%29,0.0,0.0,172.106997489929,0.142857142857143,2.0,10.0,45.8817,0.0,2.0,87.13,1.0,14.0,9.55102040816327,66.0,1.0,5.0,13.0,4.02216066481994,14.0,1.77514792899408,6.0,0.4705,6.0,0.0,6.0
+InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.0,0.0,330.190992355347,0.148148148148148,3.0,16.0,88.459,0.0,4.0,133.98,0.0,27.0,19.7530864197531,132.0,1.0,13.0,25.0,8.34714003944773,27.0,4.46597462514418,14.0,1.4918,5.0,0.0,6.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,1.0,78.0499982833862,0.2,0.0,0.0,25.1865,0.0,1.0,32.59,1.0,5.0,6.0,20.0,1.0,3.0,6.0,3.2,5.0,3.0,4.0,1.2465,2.0,0.0,2.0
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0,0.0,154.103996276855,0.25,0.0,6.0,47.0685,0.0,3.0,53.31,2.0,12.0,10.0833333333333,54.0,2.0,5.0,12.0,4.88888888888889,12.0,2.77777777777778,6.0,1.9687,3.0,1.0,3.0
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.0,0.0,142.09299659729,0.181818181818182,1.0,0.0,40.9559,0.0,2.0,30.74,1.0,11.0,9.09090909090909,50.0,1.0,5.0,11.0,4.13265306122449,11.0,2.5,6.0,0.5734,2.0,0.0,2.0
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.0,0.0,156.168998718262,0.181818181818182,1.0,6.0,49.4297,0.0,2.0,75.54,2.0,11.0,9.09090909090909,50.0,2.0,5.0,11.0,4.13265306122449,11.0,2.5,6.0,1.8992,3.0,0.0,3.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,0.0,188.144995689392,0.1875,0.0,12.0,61.6217,0.0,3.0,41.46,1.0,16.0,11.484375,72.0,1.0,9.0,15.0,5.915,16.0,3.5,10.0,3.8281,3.0,0.0,2.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.0,0.0,135.532997131348,0.0,0.0,6.0,40.2768,0.0,0.0,52.04,2.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,1.5044,2.0,0.0,2.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.0,118.070997238159,0.375,0.0,0.0,37.827,0.0,3.0,45.82,0.0,8.0,9.0,34.0,0.0,4.0,9.0,4.83950617283951,8.0,3.55555555555556,5.0,2.4902,2.0,0.0,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.0,68.0309982299805,0.2,1.0,0.0,16.8258,0.0,1.0,32.76,1.0,5.0,3.2,22.0,1.0,2.0,5.0,1.0,5.0,0.326530612244898,3.0,-0.6225,2.0,1.0,2.0
+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%2C1-4H3,0.0,7.0,368.258990287781,0.225806451612903,1.0,0.0,110.8378,0.0,7.0,72.83,1.0,31.0,23.6586888657648,150.0,1.0,12.0,29.0,10.5433884297521,31.0,6.03571428571429,13.0,4.19550000000001,5.0,1.0,5.0
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,4.0,0.0,176.071994781494,0.0,0.0,6.0,35.0988,0.0,0.0,52.04,2.0,12.0,10.0833333333333,60.0,0.0,4.0,12.0,3.39506172839506,12.0,1.5625,5.0,1.4074,2.0,0.0,2.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.0,176.086996078491,0.153846153846154,0.0,6.0,48.823,0.0,2.0,91.64,0.0,13.0,11.0769230769231,62.0,0.0,5.0,13.0,4.48148148148148,13.0,2.72108843537415,6.0,2.8578,4.0,0.0,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,60.0549983978271,0.25,0.0,0.0,25.011,0.0,1.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,1.7485,0.0,0.0,0.0
+InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,1.0,0.0,275.629993438721,0.0454545454545455,1.0,12.0,73.646,0.0,1.0,65.18,2.0,22.0,14.9173553719008,106.0,2.0,7.0,20.0,6.40582726326743,22.0,3.27662105889352,8.0,1.9686,4.0,2.0,4.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,76.0579986572266,0.0,1.0,5.0,23.3247,0.0,0.0,28.68,1.0,6.0,4.16666666666667,26.0,1.0,2.0,6.0,1.63265306122449,6.0,0.979591836734694,3.0,0.7181,1.0,0.0,1.0
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.0,1.0,214.158994674683,0.222222222222222,1.0,6.0,65.2496,0.0,4.0,42.91,1.0,18.0,13.4320987654321,82.0,0.0,7.0,17.0,6.80529300567108,18.0,3.48444444444444,8.0,2.6283,2.0,0.0,2.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.0,0.0,213.919996261597,0.4,0.0,0.0,42.4985,0.0,4.0,54.57,0.0,10.0,11.0,46.0,0.0,5.0,11.0,4.79289940828402,10.0,4.44444444444444,6.0,2.6804,4.0,0.0,4.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.0,0.0,246.966996192932,0.2,1.0,0.0,45.1808,0.0,2.0,38.69,1.0,10.0,8.1,46.0,1.0,5.0,10.0,3.40828402366864,10.0,1.99111111111111,6.0,0.5437,3.0,1.0,3.0
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0,0.0,136.061996459961,0.1,1.0,6.0,32.5656,0.0,1.0,70.67,2.0,10.0,8.1,46.0,2.0,5.0,10.0,3.40828402366864,10.0,1.99111111111111,6.0,-0.1623,3.0,1.0,4.0
+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%29,0.0,1.0,204.143995285034,0.117647058823529,1.0,6.0,57.788,0.0,2.0,65.18,2.0,17.0,12.4567474048443,82.0,2.0,6.0,16.0,5.10416666666667,17.0,2.08,7.0,1.0897,4.0,2.0,4.0
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,3.0,0.0,190.435995101929,0.1,0.0,6.0,45.679,0.0,1.0,0.0,0.0,10.0,8.1,48.0,0.0,4.0,10.0,2.93877551020408,10.0,2.28571428571429,5.0,3.5133,0.0,0.0,0.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,54.0279989242554,0.0,0.0,0.0,16.0295,0.0,0.0,44.08,2.0,3.0,4.0,12.0,2.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,0.5416,2.0,1.0,2.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,68.0349988937378,0.5,0.0,0.0,19.2759,0.0,2.0,58.28,3.0,4.0,5.0,14.0,2.0,3.0,5.0,4.0,4.0,4.0,4.0,-1.558,3.0,1.0,3.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,88.0649976730347,0.333333333333333,0.0,0.0,30.018,0.0,2.0,17.07,0.0,6.0,7.0,22.0,0.0,5.0,7.0,6.0,6.0,6.0,6.0,1.3176,1.0,0.0,1.0
+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%2C1H2,6.0,1.0,372.848990440369,0.0,1.0,0.0,77.575,0.0,0.0,12.53,0.0,23.0,11.6370510396975,134.0,0.0,5.0,19.0,2.68698347107438,23.0,0.757396449704142,6.0,4.4814,1.0,0.0,1.0
+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,4.0,0.0,309.965991973877,0.105263157894737,0.0,12.0,80.632,0.0,2.0,0.0,0.0,19.0,14.409972299169,90.0,0.0,9.0,18.0,6.43786982248521,19.0,3.75,10.0,6.1879,0.0,0.0,0.0
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,0.0,2.0,266.212995529175,0.368421052631579,0.0,6.0,70.844,2.0,7.0,85.89,0.0,19.0,17.0526315789474,90.0,1.0,9.0,19.0,7.69526627218935,19.0,4.5,10.0,1.9416,4.0,0.0,5.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,52.0319986343384,0.0,1.0,0.0,15.414,0.0,0.0,12.53,0.0,4.0,2.25,18.0,0.0,1.0,4.0,0.48,4.0,0.16,2.0,0.4051,1.0,0.0,1.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0,0.0,136.108996391296,0.272727272727273,0.0,6.0,46.895,0.0,3.0,9.23,0.0,11.0,9.09090909090909,48.0,0.0,7.0,11.0,4.79289940828402,11.0,2.84444444444444,8.0,2.4237,1.0,0.0,1.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,100.079998016357,0.714285714285714,0.0,0.0,36.3994,0.0,5.0,24.06,2.0,7.0,8.0,26.0,2.0,6.0,8.0,7.0,7.0,7.2,7.0,0.4526,2.0,0.0,2.0
+InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,0.0,0.0,552.317985534668,0.0,0.0,12.0,137.6294,0.0,0.0,230.12,8.0,49.0,29.4052478134111,270.0,8.0,12.0,42.0,8.86965927528394,49.0,2.84879474068663,13.0,1.1088,12.0,4.0,12.0
+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%29,0.0,0.0,266.147994041443,0.35,0.0,6.0,68.8831,0.0,7.0,152.52,3.0,20.0,18.05,92.0,4.0,12.0,20.0,9.10650887573964,20.0,7.02551020408163,13.0,-2.5259,5.0,1.0,7.0
+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%2C1H3,2.0,0.0,311.078991889954,0.227272727272727,0.0,12.0,82.5358,0.0,5.0,46.53,1.0,22.0,17.3553719008264,106.0,1.0,9.0,21.0,7.51300728407908,22.0,3.85484830458061,10.0,3.7924,3.0,1.0,3.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,5.0,0.0,321.396991729736,0.0555555555555556,0.0,12.0,76.928,0.0,1.0,0.0,0.0,18.0,13.4320987654321,88.0,0.0,7.0,17.0,5.32544378698225,18.0,2.56,8.0,6.6206,0.0,0.0,0.0
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,38.0289993286133,0.0,1.0,0.0,11.2786,0.0,0.0,16.61,1.0,3.0,1.33333333333333,12.0,0.0,0.0,3.0,0.222222222222222,3.0,0.0,1.0,0.1326,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,1.0,0.0,71.4859981536865,0.0,0.0,0.0,20.667,0.0,0.0,0.0,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,1.7588,0.0,0.0,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,1.0,0.0,87.4849977493286,0.25,0.0,0.0,21.379,0.0,1.0,17.07,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,0.8126,1.0,0.0,1.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,1.0,104.067997932434,0.125,1.0,0.0,28.9992,0.0,1.0,32.67,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,1.0916,3.0,0.0,3.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,0.0,177.128000259399,0.230769230769231,3.0,0.0,42.5706,0.0,3.0,50.93,0.0,13.0,6.50887573964497,68.0,0.0,3.0,11.0,1.83673469387755,13.0,0.587695133149679,4.0,0.622,4.0,0.0,4.0
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.0,0.0,287.636992454529,0.227272727272727,0.0,12.0,81.4495,0.0,5.0,49.36,0.0,22.0,17.3553719008264,106.0,1.0,12.0,21.0,7.51300728407908,22.0,5.0,13.0,3.0521,2.0,0.0,3.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,0.0,59.4749984741211,0.0,0.0,0.0,16.05,0.0,0.0,0.0,0.0,2.0,3.0,6.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,1.3687,0.0,0.0,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,1.0,0.0,59.4749984741211,0.0,0.0,0.0,16.394,0.0,0.0,0.0,0.0,2.0,3.0,6.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,1.2451,0.0,0.0,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.0,0.0,103.925998687744,0.0,0.0,0.0,19.468,0.0,0.0,0.0,0.0,2.0,3.0,6.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,1.4012,0.0,0.0,0.0
+InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.0,0.0,222.138995170593,0.222222222222222,1.0,11.0,60.1683,0.0,4.0,95.27,3.0,18.0,13.4320987654321,84.0,3.0,8.0,17.0,6.25,18.0,3.72889417360285,9.0,1.5889,4.0,1.0,6.0
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,98.0839977264404,0.0,0.0,6.0,35.5914,0.0,0.0,26.02,1.0,8.0,6.125,36.0,0.0,3.0,8.0,2.52,8.0,1.8,4.0,1.5772,1.0,0.0,1.0
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.0,0.0,106.938997268677,0.25,0.0,0.0,26.035,0.0,1.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,1.8525,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.0,188.144995689392,0.125,0.0,12.0,61.7828,0.0,2.0,61.27,2.0,16.0,11.484375,74.0,0.0,9.0,15.0,5.36507936507936,16.0,3.5,10.0,2.6433,3.0,0.0,3.0
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,0.0,100.0759973526,0.125,0.0,6.0,31.8295,0.0,1.0,17.07,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,1.4991,1.0,0.0,1.0
+InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,8.0,0.0,403.733989715576,0.105263157894737,0.0,0.0,83.9,0.0,2.0,0.0,0.0,19.0,14.409972299169,108.0,0.0,5.0,18.0,3.55265306122449,19.0,1.03198065036281,6.0,5.3777,0.0,0.0,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,9.0,312.238991737366,0.0714285714285714,0.0,0.0,95.423,0.0,2.0,43.37,0.0,28.0,18.3673469387755,144.0,0.0,11.0,25.0,6.55785123966942,28.0,2.74934911242604,12.0,4.0633,3.0,0.0,3.0
+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%29,0.0,1.0,160.156998634338,0.181818181818182,1.0,6.0,44.9438,0.0,2.0,84.81,2.0,11.0,9.09090909090909,50.0,2.0,5.0,11.0,4.13265306122449,11.0,2.84444444444444,6.0,1.4234,4.0,0.0,4.0
+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%2C1-6H3,0.0,18.0,383.233991622925,0.75,0.0,0.0,125.3805,0.0,21.0,54.57,0.0,28.0,29.0,122.0,0.0,13.0,29.0,18.7438016528926,28.0,14.6049382716049,14.0,8.7935,4.0,0.0,4.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,3.0,128.085996627808,0.555555555555556,0.0,0.0,40.611,0.0,5.0,26.3,0.0,9.0,10.0,38.0,0.0,6.0,10.0,5.76,9.0,7.0,7.0,1.7617,2.0,0.0,2.0
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,7.0,2.0,368.280990600586,0.0,0.0,0.0,78.604,0.0,0.0,0.0,0.0,18.0,13.4320987654321,108.0,0.0,4.0,17.0,2.77777777777778,18.0,0.871111111111111,5.0,5.5064,0.0,0.0,0.0
+InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,8.0,0.0,403.733989715576,0.0,0.0,0.0,81.216,0.0,0.0,0.0,0.0,20.0,13.005,114.0,0.0,5.0,18.0,3.17896274653031,20.0,0.998959417273673,6.0,5.6828,0.0,0.0,0.0
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.0,0.0,158.138996124268,0.0,1.0,15.0,55.8047,0.0,0.0,15.79,1.0,15.0,8.32,72.0,1.0,5.0,13.0,3.29251700680272,15.0,1.33333333333333,6.0,3.3211,0.0,0.0,0.0
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,1.0,0.0,207.594994544983,0.125,0.0,12.0,62.3648,0.0,2.0,20.23,1.0,16.0,11.484375,74.0,1.0,7.0,15.0,5.36507936507936,16.0,3.2256,8.0,3.6364,1.0,0.0,1.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,0.0,126.093997001648,0.1,0.0,6.0,42.1434,0.0,1.0,35.25,1.0,10.0,8.1,46.0,0.0,5.0,10.0,3.40828402366864,10.0,1.99111111111111,6.0,1.5858,2.0,0.0,2.0
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,0.0,92.0569982528687,0.333333333333333,0.0,0.0,27.993,0.0,2.0,32.67,0.0,6.0,7.0,24.0,0.0,4.0,7.0,4.16666666666667,6.0,3.84,5.0,0.0803,3.0,0.0,3.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,64.0429983139038,0.0,1.0,0.0,20.053,0.0,0.0,9.23,0.0,5.0,3.2,20.0,0.0,1.0,5.0,1.44,5.0,0.64,2.0,0.7968,1.0,0.0,1.0
+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%2C1H3,0.0,4.0,288.220993041992,0.2,1.0,12.0,84.4714,0.0,5.0,40.62,0.0,25.0,17.8112,118.0,0.0,9.0,23.0,8.39273356401384,25.0,3.81944444444444,10.0,3.9178,4.0,0.0,4.0
+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%29,0.0,0.0,420.338994026184,0.129032258064516,0.0,12.0,103.2505,4.0,4.0,172.62,1.0,31.0,23.6586888657648,158.0,3.0,11.0,29.0,8.859375,31.0,5.43751795461074,12.0,3.6541,7.0,0.0,9.0
+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%29,0.0,0.0,172.106997489929,0.230769230769231,1.0,5.0,45.3086,0.0,3.0,99.73,2.0,13.0,11.0769230769231,60.0,1.0,6.0,13.0,5.0242214532872,13.0,3.32409972299169,7.0,0.0689000000000001,6.0,0.0,6.0
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0,0.0,152.107995986938,0.25,0.0,6.0,48.1508,0.0,3.0,29.46,1.0,12.0,10.0833333333333,54.0,1.0,7.0,12.0,4.88888888888889,12.0,2.77777777777778,8.0,1.9146,2.0,1.0,2.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,0.0,202.151995658875,0.375,0.0,6.0,64.9436,0.0,6.0,53.16,3.0,16.0,14.0625,72.0,3.0,10.0,16.0,7.35,16.0,5.26446280991736,11.0,1.0488,4.0,0.0,4.0
+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%2C1-2H3,0.0,3.0,308.203991889954,0.52,1.0,6.0,92.762,0.0,13.0,46.15,0.0,25.0,20.3136,110.0,0.0,15.0,24.0,12.3688888888889,25.0,7.42439737034332,16.0,3.7177,5.0,0.0,5.0
+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%2C1-4H3,0.0,14.0,328.237991333008,0.76,0.0,0.0,106.998,0.0,19.0,52.6,0.0,25.0,26.0,106.0,0.0,18.0,26.0,18.3673469387755,25.0,15.7526753864447,19.0,6.06600000000001,4.0,0.0,4.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,0.0,196.167995452881,0.0588235294117647,0.0,12.0,70.1768,0.0,1.0,52.04,2.0,17.0,12.4567474048443,82.0,0.0,8.0,16.0,5.10416666666667,17.0,2.83111111111111,9.0,3.1348,2.0,0.0,2.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.0,92.0529975891113,0.5,0.0,0.0,26.83,0.0,3.0,26.3,0.0,6.0,7.0,24.0,0.0,4.0,7.0,4.16666666666667,6.0,3.84,5.0,0.7355,2.0,0.0,2.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.0,0.0,142.971996307373,0.0,0.0,6.0,36.462,0.0,0.0,0.0,0.0,8.0,6.125,36.0,0.0,4.0,8.0,2.52,8.0,1.8,5.0,2.9934,0.0,0.0,0.0
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,2.0,76.0579986572266,0.6,0.0,0.0,27.0981,0.0,3.0,38.05,2.0,5.0,6.0,18.0,1.0,4.0,6.0,5.0,5.0,5.33333333333333,5.0,0.2498,2.0,0.0,2.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,0.0,92.0529975891113,0.142857142857143,1.0,5.0,24.6308,0.0,1.0,33.37,1.0,7.0,5.14285714285714,30.0,1.0,3.0,7.0,2.34375,7.0,1.18518518518519,4.0,0.7719,1.0,1.0,2.0
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,0.0,134.069996833801,0.666666666666667,0.0,0.0,38.9551,0.0,6.0,65.13,4.0,9.0,10.0,36.0,4.0,5.0,10.0,7.11111111111111,9.0,5.53086419753086,6.0,-3.1518,3.0,3.0,3.0
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,2.0,0.0,134.948996543884,0.666666666666667,0.0,0.0,32.259,0.0,4.0,9.23,0.0,6.0,7.0,22.0,0.0,5.0,7.0,6.0,6.0,6.0,6.0,1.4806,1.0,0.0,1.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,0.0,312.19199180603,0.0357142857142857,3.0,16.0,85.5888,0.0,1.0,78.13,1.0,28.0,16.1938775510204,142.0,1.0,8.0,24.0,6.02055164954029,28.0,2.33333333333333,9.0,3.0064,5.0,0.0,6.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,1.0,0.0,153.523996353149,0.1,0.0,6.0,40.274,0.0,1.0,45.82,0.0,10.0,8.1,46.0,0.0,5.0,10.0,3.40828402366864,10.0,2.28571428571429,6.0,2.7714,2.0,0.0,0.0
+InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,0.0,240.17699432373,0.0952380952380952,1.0,12.0,68.174,0.0,2.0,65.18,2.0,21.0,13.9591836734694,102.0,2.0,7.0,19.0,5.78,21.0,2.49215792320173,8.0,1.6855,4.0,2.0,4.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,0.0,148.123996734619,0.0,0.0,11.0,52.7728,0.0,0.0,52.04,2.0,13.0,8.59171597633136,62.0,0.0,4.0,12.0,3.39506172839506,13.0,1.5625,5.0,2.0042,2.0,0.0,2.0
+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%29,0.0,0.0,248.178997039795,0.222222222222222,2.0,10.0,63.3815,0.0,4.0,144.71,2.0,18.0,13.4320987654321,84.0,2.0,10.0,17.0,6.25,18.0,3.48444444444444,11.0,2.7477,6.0,1.0,6.0
+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%29,0.0,0.0,252.144994735718,0.2,2.0,0.0,59.5068,0.0,4.0,108.2,4.0,20.0,15.39,94.0,4.0,9.0,19.0,7.1358024691358,20.0,5.12,10.0,-1.8507,6.0,2.0,6.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,0.0,180.121995925903,0.214285714285714,0.0,6.0,57.4212,0.0,3.0,67.84,2.0,14.0,12.0714285714286,64.0,1.0,8.0,14.0,5.77777777777778,14.0,3.96,9.0,2.2754,4.0,1.0,4.0
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,0.0,116.078997612,0.0,0.0,6.0,36.9316,0.0,0.0,72.27,3.0,9.0,7.11111111111111,42.0,1.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,0.5566,3.0,0.0,3.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,0.0,132.073996543884,0.0,1.0,6.0,34.2298,0.0,0.0,38.69,1.0,11.0,6.69421487603306,52.0,1.0,4.0,10.0,2.56,11.0,1.2409972299169,5.0,1.1209,3.0,0.0,3.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,0.0,152.107995986938,0.153846153846154,1.0,6.0,46.466,0.0,2.0,18.46,0.0,13.0,8.59171597633136,60.0,0.0,6.0,12.0,3.80622837370242,13.0,1.8595041322314,7.0,2.1438,2.0,0.0,2.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,0.0,160.087996482849,0.166666666666667,0.0,6.0,46.2284,0.0,2.0,81.07,1.0,12.0,10.0833333333333,56.0,0.0,6.0,12.0,4.296875,12.0,2.49307479224377,7.0,1.7088,4.0,0.0,2.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,0.0,134.116996765137,0.0,0.0,11.0,48.3604,0.0,0.0,26.02,1.0,12.0,7.63888888888889,56.0,0.0,5.0,11.0,3.1640625,12.0,1.6,6.0,2.422,1.0,0.0,1.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,0.0,112.086997032166,0.1,1.0,6.0,35.135,0.0,1.0,12.53,0.0,10.0,5.76,46.0,0.0,4.0,9.0,2.31952662721893,10.0,0.996539792387543,5.0,1.7579,1.0,0.0,1.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,1.0,0.0,43.019998550415,0.0,0.0,0.0,11.305,0.0,0.0,0.0,0.0,2.0,3.0,6.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,1.0994,0.0,0.0,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,0.0,196.163994789124,0.125,0.0,6.0,70.2438,0.0,2.0,20.23,1.0,16.0,14.0625,84.0,1.0,5.0,16.0,4.3491124260355,16.0,3.25,6.0,4.2956,1.0,0.0,1.0
+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,0.0,0.0,320.261991500854,0.0,0.0,23.0,101.685,0.0,0.0,34.14,0.0,31.0,16.9094693028096,158.0,0.0,10.0,26.0,6.25,31.0,2.29362880886427,11.0,5.2626,2.0,0.0,2.0
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,6.0,112.086997032166,0.625,0.0,0.0,40.3918,0.0,5.0,20.23,1.0,8.0,9.0,32.0,1.0,5.0,9.0,6.125,8.0,4.5,6.0,2.1951,1.0,1.0,1.0
+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%29,0.0,0.0,252.191994667053,0.0909090909090909,2.0,11.0,73.6922,0.0,2.0,62.77,1.0,22.0,14.9173553719008,106.0,1.0,7.0,20.0,6.40582726326743,22.0,2.97890751757707,8.0,1.5216,4.0,1.0,5.0
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,0.0,70.0309991836548,0.25,0.0,0.0,17.6786,0.0,1.0,82.13,4.0,4.0,5.0,16.0,3.0,2.0,5.0,2.25,4.0,4.0,3.0,-1.0575,4.0,1.0,4.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,0.0,208.127994537354,0.333333333333333,2.0,6.0,56.912,0.0,6.0,43.52,0.0,18.0,11.1111111111111,84.0,0.0,9.0,16.0,5.10416666666667,18.0,2.83111111111111,10.0,1.2418,4.0,0.0,4.0
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,0.0,80.0459985733032,0.4,0.0,0.0,22.6314,0.0,2.0,46.33,1.0,5.0,6.0,20.0,0.0,3.0,6.0,3.2,5.0,3.0,4.0,-0.6616,3.0,0.0,3.0
+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%29,0.0,0.0,286.268997192383,0.15,0.0,11.0,73.1364,4.0,3.0,111.06,1.0,20.0,15.39,102.0,0.0,7.0,19.0,5.41311134235172,20.0,3.02958579881657,8.0,3.4424,5.0,0.0,5.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,5.0,0.0,345.418991088867,0.15,0.0,12.0,85.037,0.0,3.0,0.0,0.0,20.0,15.39,98.0,0.0,9.0,19.0,6.18549346016647,20.0,3.98615916955017,10.0,6.4955,0.0,0.0,0.0
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,2.0,0.0,94.9279975891113,0.0,0.0,0.0,20.846,0.0,0.0,0.0,0.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,1.9352,0.0,0.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.0,0.0,133.536996841431,0.0,0.0,6.0,40.6014,0.0,0.0,26.02,1.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,2.2306,1.0,0.0,1.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,2.0,248.195993423462,0.19047619047619,0.0,12.0,83.6096,0.0,4.0,40.46,2.0,21.0,16.3718820861678,98.0,2.0,10.0,20.0,7.85204081632653,21.0,4.25,11.0,4.8286,2.0,0.0,2.0
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.0,0.0,124.101997375488,0.3,0.0,6.0,42.3361,0.0,3.0,38.05,2.0,10.0,8.1,42.0,1.0,6.0,10.0,4.7603305785124,10.0,3.11111111111111,7.0,0.6924,2.0,0.0,2.0
+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%29,0.0,0.0,188.148996353149,0.0,2.0,15.0,58.4254,0.0,0.0,57.46,2.0,17.0,10.1730103806228,84.0,2.0,6.0,15.0,3.7856,17.0,1.55555555555556,7.0,1.5341,2.0,0.0,3.0
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,96.0629997253418,0.0,0.0,0.0,14.2216,2.0,0.0,82.98,2.0,4.0,5.0,20.0,2.0,1.0,5.0,1.0,4.0,0.0,2.0,0.428,4.0,0.0,4.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0,3.0,128.089997291565,0.555555555555556,0.0,0.0,41.844,0.0,5.0,32.67,0.0,9.0,10.0,36.0,0.0,7.0,10.0,7.11111111111111,9.0,7.0,8.0,1.2506,3.0,0.0,3.0
+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%29,0.0,6.0,388.257991790771,0.517241379310345,0.0,0.0,121.3542,0.0,15.0,176.74,6.0,29.0,30.0,132.0,5.0,14.0,30.0,16.6077428780131,29.0,15.4623813002191,15.0,2.536,10.0,3.0,10.0
+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,4.0,0.0,309.965991973877,0.157894736842105,0.0,12.0,80.241,0.0,3.0,0.0,0.0,19.0,14.409972299169,90.0,0.0,9.0,18.0,6.43786982248521,19.0,3.75,10.0,5.929,0.0,0.0,0.0
+InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,5.0,0.0,361.417990684509,0.142857142857143,0.0,12.0,86.1928,0.0,3.0,20.23,1.0,21.0,16.3718820861678,106.0,1.0,9.0,20.0,6.01171875,21.0,3.27662105889352,10.0,5.5995,1.0,1.0,1.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,142.053997993469,0.444444444444444,0.0,0.0,33.5824,0.0,4.0,114.37,2.0,9.0,10.0,40.0,2.0,5.0,10.0,4.7603305785124,9.0,4.48,6.0,-0.1611,7.0,0.0,5.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.0,0.0,245.968996047974,0.357142857142857,1.0,0.0,56.9714,0.0,5.0,51.38,1.0,14.0,12.0714285714286,64.0,1.0,7.0,14.0,5.77777777777778,14.0,3.27272727272727,8.0,1.8219,4.0,0.0,4.0
+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%2C1H3,0.0,0.0,196.167995452881,0.0555555555555556,1.0,15.0,69.5304,0.0,1.0,30.95,1.0,18.0,11.1111111111111,88.0,0.0,6.0,16.0,4.3491124260355,18.0,1.76454293628809,7.0,3.3966,1.0,0.0,2.0
+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%29,0.0,0.0,241.054996490479,0.3125,1.0,5.0,50.7175,0.0,5.0,145.87,0.0,16.0,14.0625,78.0,2.0,7.0,16.0,5.55765595463138,16.0,4.42361111111111,8.0,1.6086,5.0,0.0,6.0
+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%29,1.0,0.0,385.673990249634,0.166666666666667,1.0,12.0,100.4916,0.0,5.0,119.25,2.0,30.0,22.68,146.0,3.0,13.0,28.0,9.87128177393186,30.0,5.3890306122449,14.0,1.8128,6.0,1.0,7.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.0,0.0,311.680994033813,0.428571428571429,0.0,6.0,86.1335,0.0,9.0,63.97,0.0,21.0,19.047619047619,98.0,0.0,13.0,21.0,9.20918367346939,21.0,7.705112960761,14.0,4.4678,4.0,0.0,4.0
+InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.0,0.0,270.212997436523,0.142857142857143,3.0,15.0,67.8367,0.0,3.0,143.4,1.0,21.0,13.9591836734694,102.0,1.0,7.0,19.0,5.78,21.0,2.7412254610351,8.0,1.669,7.0,0.0,6.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,96.0879974365234,0.125,0.0,6.0,36.533,0.0,1.0,0.0,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,2.3296,0.0,0.0,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,58.015998840332,0.0,0.0,0.0,15.086,0.0,0.0,45.82,0.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,0.4161,2.0,0.0,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.0,0.0,234.171997070312,0.176470588235294,2.0,10.0,59.4188,0.0,3.0,132.68,1.0,17.0,12.4567474048443,80.0,1.0,9.0,16.0,5.55765595463138,17.0,3.02972651605232,10.0,3.0523,5.0,1.0,5.0
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,52.0359992980957,0.333333333333333,0.0,0.0,17.8641,0.0,1.0,38.05,2.0,3.0,4.0,10.0,1.0,2.0,4.0,3.0,3.0,4.0,3.0,-0.5304,2.0,0.0,2.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.0,0.0,135.532997131348,0.0,0.0,6.0,40.2768,0.0,0.0,52.04,2.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,1.5044,2.0,0.0,2.0
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,3.0,0.0,226.42199420929,0.727272727272727,0.0,0.0,48.937,0.0,8.0,27.69,0.0,11.0,12.0,44.0,0.0,7.0,12.0,9.09090909090909,11.0,7.43801652892562,8.0,1.9937,3.0,0.0,3.0
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0,0.0,140.10099697113,0.181818181818182,0.0,6.0,45.1572,0.0,2.0,56.11,3.0,11.0,9.09090909090909,50.0,3.0,6.0,11.0,4.13265306122449,11.0,3.26530612244898,7.0,1.8997,3.0,1.0,3.0
+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%2C1H3,0.0,0.0,214.16299533844,0.166666666666667,0.0,12.0,68.0244,0.0,3.0,59.97,1.0,18.0,13.4320987654321,82.0,0.0,9.0,17.0,6.80529300567108,18.0,4.0,10.0,3.6928,4.0,0.0,4.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,2.0,0.0,110.926997184753,0.5,0.0,0.0,22.525,0.0,2.0,9.23,0.0,4.0,5.0,14.0,0.0,3.0,5.0,4.0,4.0,4.0,4.0,1.3956,1.0,0.0,1.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,0.0,130.085997581482,0.2,1.0,6.0,35.8906,0.0,2.0,68.01,2.0,10.0,8.1,44.0,1.0,5.0,10.0,4.0,10.0,2.28571428571429,6.0,-0.3149,4.0,0.0,4.0
+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%2C1-3H3,0.0,1.0,342.291991233826,0.266666666666667,0.0,18.0,120.8397,0.0,8.0,13.67,1.0,30.0,22.68,138.0,1.0,13.0,28.0,12.0,30.0,6.76,14.0,4.579,1.0,0.0,1.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,6.0,0.0,236.739994049072,0.142857142857143,0.0,0.0,40.58,0.0,1.0,0.0,0.0,7.0,8.0,38.0,0.0,2.0,8.0,1.75,7.0,2.22222222222222,3.0,3.7268,0.0,0.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,0.0,228.191997528076,0.176470588235294,1.0,11.0,64.1821,0.0,3.0,125.0,2.0,17.0,12.4567474048443,80.0,1.0,9.0,16.0,5.55765595463138,17.0,3.02972651605232,10.0,2.5271,5.0,0.0,4.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,0.0,200.159996032715,0.0588235294117647,0.0,12.0,69.5276,0.0,1.0,104.08,4.0,17.0,12.4567474048443,82.0,0.0,8.0,16.0,5.10416666666667,17.0,2.83111111111111,9.0,1.6824,4.0,0.0,4.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,0.0,162.820997238159,0.0,0.0,0.0,24.421,0.0,0.0,0.0,0.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,2.1425,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,0.0,146.080996513367,0.181818181818182,0.0,6.0,41.816,0.0,2.0,55.05,0.0,11.0,9.09090909090909,50.0,0.0,4.0,11.0,4.13265306122449,11.0,2.21453287197232,5.0,2.1266,3.0,0.0,1.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,114.082997322083,0.111111111111111,0.0,6.0,37.4064,0.0,1.0,35.25,1.0,9.0,7.11111111111111,40.0,0.0,4.0,9.0,3.2396694214876,9.0,1.70414201183432,5.0,1.2774,2.0,0.0,2.0
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0,0.0,144.088996887207,0.181818181818182,0.0,6.0,39.2691,0.0,2.0,78.18,2.0,11.0,9.09090909090909,50.0,2.0,6.0,11.0,4.13265306122449,11.0,2.5,7.0,-0.6643,3.0,0.0,4.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,0.0,153.822996139526,0.0,0.0,0.0,26.143,0.0,0.0,0.0,0.0,4.0,5.0,20.0,0.0,1.0,5.0,1.0,4.0,0.0,2.0,2.5529,0.0,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,80.0419979095459,0.0,1.0,0.0,21.638,0.0,0.0,18.46,0.0,6.0,4.16666666666667,24.0,0.0,2.0,6.0,2.22222222222222,6.0,1.33333333333333,3.0,0.0332,2.0,0.0,2.0
+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%2C1H3,0.0,2.0,296.192992210388,0.0,1.0,6.0,86.3921,0.0,0.0,83.83,2.0,24.0,19.3263888888889,112.0,2.0,10.0,23.0,9.474609375,24.0,6.09418282548476,11.0,3.5796,5.0,0.0,5.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.0,0.0,243.05199432373,0.0588235294117647,0.0,12.0,70.7228,0.0,1.0,52.04,2.0,17.0,12.4567474048443,82.0,0.0,8.0,16.0,5.10416666666667,17.0,2.83111111111111,9.0,3.8248,2.0,0.0,2.0
+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%29,0.0,0.0,188.148996353149,0.0,3.0,15.0,57.6404,0.0,0.0,56.94,2.0,17.0,10.1730103806228,84.0,2.0,6.0,15.0,3.7856,17.0,1.64571428571429,7.0,1.6035,2.0,0.0,3.0
+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,0.0,0.0,264.241992950439,0.0,0.0,26.0,96.466,0.0,0.0,0.0,0.0,26.0,14.3520710059172,128.0,0.0,10.0,22.0,5.81717451523546,26.0,2.4234693877551,11.0,6.2994,0.0,0.0,0.0
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,0.0,207.271997451782,0.0,0.0,0.0,27.495,0.0,0.0,0.0,0.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,2.2986,0.0,0.0,0.0
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,0.0,232.149993896484,0.0,0.0,12.0,63.0786,0.0,0.0,74.6,2.0,20.0,13.005,100.0,2.0,6.0,18.0,4.83555555555556,20.0,1.98347107438017,7.0,1.8732,4.0,0.0,4.0
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,84.0339984893799,0.2,0.0,0.0,22.2416,0.0,1.0,65.18,2.0,5.0,6.0,18.0,2.0,4.0,6.0,5.0,5.0,5.33333333333333,5.0,0.074,4.0,2.0,4.0
+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%2C1-4H3,0.0,0.0,246.20799446106,0.19047619047619,0.0,12.0,87.4687,0.0,4.0,30.33,1.0,21.0,16.3718820861678,100.0,1.0,11.0,20.0,7.31985731272295,21.0,4.25,12.0,3.2348,3.0,0.0,3.0
+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%29,0.0,0.0,166.114995956421,0.230769230769231,0.0,6.0,53.0088,0.0,3.0,41.82,1.0,13.0,11.0769230769231,58.0,1.0,8.0,13.0,5.671875,13.0,4.1522491349481,9.0,2.6932,3.0,1.0,3.0
+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%29,0.0,0.0,186.152996063232,0.0,2.0,15.0,60.7471,0.0,0.0,55.43,3.0,17.0,10.1730103806228,84.0,3.0,6.0,15.0,3.7856,17.0,1.64571428571429,7.0,2.4371,1.0,0.0,1.0
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,1.0,92.0569982528687,0.5,0.0,0.0,27.2484,0.0,3.0,46.33,1.0,6.0,7.0,24.0,0.0,4.0,7.0,4.16666666666667,6.0,3.84,5.0,-0.2715,3.0,0.0,3.0
+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%29,0.0,0.0,216.111995697021,0.176470588235294,2.0,10.0,53.1664,0.0,3.0,124.63,2.0,17.0,12.4567474048443,80.0,2.0,9.0,16.0,5.55765595463138,17.0,3.49519890260631,10.0,1.677,4.0,0.0,4.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.0,121.525997161865,0.0,0.0,6.0,35.8644,0.0,0.0,26.02,1.0,8.0,6.125,36.0,0.0,4.0,8.0,2.52,8.0,1.8,5.0,1.9222,1.0,0.0,1.0
+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%29,1.0,0.0,319.660994529724,0.227272727272727,1.0,11.0,73.9211,2.0,5.0,133.84,2.0,22.0,17.3553719008264,108.0,2.0,9.0,21.0,7.05078125,22.0,4.48753462603878,10.0,1.6368,5.0,0.0,7.0
+InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0,0.0,254.183994293213,0.142857142857143,0.0,6.0,80.8015,0.0,3.0,74.05,2.0,21.0,16.3718820861678,98.0,2.0,11.0,20.0,7.85204081632653,21.0,5.37890625,12.0,3.1476,5.0,1.0,5.0
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0,0.0,140.10099697113,0.181818181818182,0.0,6.0,45.8025,0.0,2.0,44.62,2.0,11.0,9.09090909090909,48.0,2.0,6.0,11.0,4.79289940828402,11.0,3.78698224852071,7.0,1.9899,3.0,1.0,3.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,2.0,0.0,118.949996948242,0.4,0.0,0.0,30.58,0.0,2.0,0.0,0.0,5.0,6.0,18.0,0.0,4.0,6.0,5.0,5.0,5.33333333333333,5.0,2.0202,0.0,0.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,118.070997238159,0.111111111111111,0.0,6.0,35.264,0.0,1.0,45.82,0.0,9.0,7.11111111111111,40.0,0.0,4.0,9.0,3.2396694214876,9.0,2.0,5.0,2.118,2.0,0.0,0.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.0,0.0,194.423995018005,0.0,0.0,6.0,43.1368,0.0,0.0,20.23,1.0,10.0,8.1,48.0,1.0,4.0,10.0,2.93877551020408,10.0,1.75,5.0,3.3524,1.0,0.0,1.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,4.0,0.0,165.833995819092,0.0,0.0,0.0,30.438,0.0,0.0,0.0,0.0,5.0,6.0,22.0,0.0,2.0,6.0,2.22222222222222,5.0,3.0,3.0,3.0682,0.0,0.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,64.0429983139038,0.0,0.0,0.0,21.9718,0.0,0.0,20.23,1.0,4.0,5.0,20.0,1.0,1.0,5.0,1.0,4.0,0.0,2.0,0.7772,1.0,1.0,1.0
+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%29,2.0,0.0,275.045992851257,0.210526315789474,0.0,6.0,68.6375,0.0,4.0,49.36,0.0,19.0,14.409972299169,98.0,1.0,9.0,18.0,4.83555555555556,19.0,2.96296296296296,10.0,2.2551,2.0,0.0,3.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,68.0309982299805,0.0,1.0,0.0,15.576,0.0,0.0,26.3,0.0,5.0,3.2,22.0,0.0,2.0,5.0,1.0,5.0,0.444444444444444,3.0,-0.0667,2.0,0.0,2.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,80.0499992370605,0.0,1.0,5.0,18.7931,0.0,0.0,68.32,3.0,6.0,4.16666666666667,26.0,3.0,2.0,6.0,1.63265306122449,6.0,0.979591836734694,3.0,-0.7827,2.0,0.0,2.0
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,2.0,0.0,253.088995933533,0.428571428571429,0.0,0.0,69.754,0.0,6.0,45.61,0.0,14.0,15.0,64.0,0.0,7.0,15.0,7.30246913580247,14.0,5.58448753462604,8.0,4.2774,3.0,0.0,3.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.0,0.0,309.692995071411,0.181818181818182,1.0,12.0,81.1542,0.0,4.0,106.47,1.0,22.0,17.3553719008264,104.0,2.0,10.0,21.0,8.02222222222222,22.0,5.28979591836735,11.0,1.7543,4.0,0.0,5.0
+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%2C1-3H3,0.0,0.0,248.199994087219,0.285714285714286,1.0,12.0,82.8967,0.0,6.0,26.56,1.0,21.0,16.3718820861678,98.0,1.0,8.0,20.0,7.85204081632653,21.0,4.49632653061224,9.0,1.5062,2.0,0.0,2.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.0,0.0,121.525997161865,0.125,1.0,6.0,33.794,0.0,1.0,12.89,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,1.8204,1.0,0.0,1.0
+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%29,0.0,0.0,208.157998085022,0.285714285714286,1.0,5.0,55.1635,0.0,4.0,131.57,2.0,14.0,12.0714285714286,64.0,2.0,8.0,14.0,5.77777777777778,14.0,3.96,9.0,1.9203,6.0,1.0,5.0
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,2.0,0.0,170.985996246338,0.0,0.0,6.0,45.2868,0.0,0.0,52.04,2.0,10.0,8.1,48.0,0.0,4.0,10.0,2.93877551020408,10.0,1.75,5.0,2.1578,2.0,0.0,2.0
+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%2C17H2,0.0,0.0,238.180994033813,0.25,0.0,12.0,76.6129,0.0,5.0,52.32,1.0,20.0,15.39,90.0,0.0,11.0,19.0,8.3232,20.0,5.12,12.0,3.139,3.0,0.0,3.0
+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%2C4-5H2,0.0,0.0,190.136995315552,0.0588235294117647,0.0,11.0,60.178,0.0,1.0,45.82,0.0,17.0,10.1730103806228,84.0,0.0,5.0,15.0,3.7856,17.0,1.55555555555556,6.0,3.3698,2.0,0.0,0.0
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,0.0,291.251001358032,0.375,1.0,5.0,69.046,0.0,6.0,158.02,0.0,16.0,14.0625,76.0,0.0,8.0,16.0,6.07438016528926,16.0,3.76923076923077,9.0,2.172,7.0,0.0,9.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,0.0,204.212997436523,0.125,0.0,12.0,65.8318,0.0,2.0,77.34,2.0,16.0,11.484375,74.0,0.0,9.0,15.0,5.36507936507936,16.0,3.5,10.0,3.0022,3.0,0.0,3.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,6.0,239.10199546814,0.75,0.0,0.0,70.1865,0.0,12.0,54.57,0.0,16.0,17.0,68.0,0.0,9.0,17.0,11.1111111111111,16.0,9.679012345679,10.0,4.5446,4.0,0.0,4.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,0.0,140.096996307373,0.0,1.0,6.0,40.398,0.0,0.0,26.3,0.0,12.0,7.63888888888889,56.0,0.0,5.0,11.0,3.1640625,12.0,1.6,6.0,1.5382,2.0,0.0,2.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,0.0,172.094995498657,0.153846153846154,0.0,6.0,44.4991,0.0,2.0,80.59,2.0,13.0,11.0769230769231,60.0,3.0,7.0,13.0,5.0242214532872,13.0,3.7037037037037,8.0,-0.1391,3.0,0.0,4.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,96.1140003204346,0.0,1.0,0.0,23.9281,0.0,0.0,63.19,2.0,6.0,4.16666666666667,26.0,2.0,2.0,6.0,1.63265306122449,6.0,0.979591836734694,3.0,-0.3602,3.0,0.0,3.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.0,108.055997848511,0.0,1.0,6.0,25.3616,0.0,0.0,66.24,2.0,8.0,6.125,36.0,2.0,3.0,8.0,2.52,8.0,1.8,4.0,-0.1122,4.0,0.0,4.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,0.0,122.105997085571,0.0,0.0,6.0,45.0654,0.0,0.0,26.02,1.0,10.0,8.1,48.0,0.0,4.0,10.0,2.93877551020408,10.0,1.75,5.0,2.194,1.0,0.0,1.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,0.0,238.180994033813,0.2,0.0,12.0,79.3284,0.0,4.0,44.48,1.0,20.0,15.39,92.0,0.0,10.0,19.0,7.69526627218935,20.0,4.5,11.0,3.4564,3.0,0.0,3.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,0.0,226.169994354248,0.0,0.0,12.0,68.8984,0.0,0.0,60.16,1.0,20.0,13.005,100.0,0.0,7.0,18.0,4.83555555555556,20.0,1.98347107438017,8.0,2.3526,3.0,0.0,3.0
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,3.0,0.0,162.378995895386,0.166666666666667,0.0,0.0,25.9835,0.0,1.0,40.13,0.0,6.0,7.0,30.0,1.0,2.0,7.0,1.85185185185185,6.0,2.66666666666667,3.0,0.1065,1.0,0.0,2.0
+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%2C21-22H2,0.0,0.0,270.22999382019,0.0833333333333333,0.0,12.0,93.7375,0.0,2.0,75.89,3.0,24.0,16.84375,114.0,1.0,9.0,22.0,7.71349862258953,24.0,4.30839002267574,10.0,3.7987,3.0,0.0,3.0
+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%2C2H3,0.0,7.0,272.217992782593,0.0,0.0,0.0,85.9458,0.0,0.0,37.3,1.0,25.0,15.5232,130.0,1.0,10.0,22.0,5.25,25.0,2.11111111111111,11.0,3.6366,2.0,1.0,2.0
+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%29,0.0,0.0,710.563988685608,0.157894736842105,0.0,30.0,193.9072,4.0,9.0,300.12,4.0,57.0,41.6288088642659,282.0,3.0,26.0,52.0,18.0697278911565,57.0,10.5024005486968,27.0,8.5472,14.0,0.0,16.0
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,1.0,64.0469989776611,0.5,0.0,0.0,22.4811,0.0,2.0,38.05,2.0,4.0,5.0,14.0,1.0,3.0,5.0,4.0,4.0,4.0,4.0,-0.1403,2.0,0.0,2.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.0,0.0,384.287993431091,0.2,1.0,12.0,100.5129,2.0,6.0,149.03,2.0,30.0,22.68,144.0,3.0,15.0,28.0,10.3469387755102,30.0,6.49750096116878,16.0,1.5463,8.0,0.0,9.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0,0.0,168.106995582581,0.142857142857143,1.0,6.0,47.7218,0.0,2.0,38.69,1.0,14.0,9.55102040816327,66.0,1.0,6.0,13.0,4.02216066481994,14.0,1.92,7.0,1.6347,3.0,1.0,3.0
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,2.0,0.0,223.013994216919,0.428571428571429,0.0,6.0,57.46,0.0,6.0,18.46,0.0,14.0,12.0714285714286,60.0,0.0,10.0,14.0,7.3125,14.0,4.88888888888889,11.0,3.1124,2.0,0.0,2.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.0,0.0,83.496997833252,0.0,0.0,0.0,25.284,0.0,0.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,2.1489,0.0,0.0,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,2.0,0.0,183.829998016357,0.333333333333333,0.0,0.0,27.588,0.0,1.0,0.0,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,1.7762,0.0,0.0,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,3.0,88.068998336792,0.666666666666667,0.0,0.0,31.7151,0.0,4.0,38.05,2.0,6.0,7.0,22.0,1.0,5.0,7.0,6.0,6.0,6.0,6.0,0.6399,2.0,0.0,2.0
+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%2Fh1-5H3,0.0,0.0,282.146993637085,0.19047619047619,0.0,6.0,81.082,0.0,4.0,137.46,0.0,21.0,19.047619047619,108.0,0.0,6.0,21.0,6.62993572084481,21.0,3.6734693877551,7.0,4.8951,6.0,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,72.0659980773926,0.0,0.0,6.0,26.442,0.0,0.0,0.0,0.0,6.0,4.16666666666667,24.0,0.0,2.0,6.0,2.22222222222222,6.0,1.33333333333333,3.0,1.6866,0.0,0.0,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.0,0.0,284.783992767334,0.0,0.0,0.0,57.846,0.0,0.0,0.0,0.0,12.0,10.0833333333333,60.0,0.0,4.0,12.0,3.39506172839506,12.0,1.5625,5.0,3.6444,0.0,0.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,112.090997695923,0.0,0.0,6.0,40.0038,0.0,0.0,52.04,2.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,1.1594,2.0,0.0,2.0
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.0,6.0,296.261994361877,0.434782608695652,1.0,6.0,92.2515,0.0,10.0,54.74,0.0,23.0,18.3402646502836,104.0,0.0,14.0,22.0,9.98810939357907,23.0,6.20408163265306,15.0,5.3212,3.0,0.0,3.0
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0,0.0,158.138996124268,0.0714285714285714,0.0,12.0,56.2904,0.0,1.0,26.02,1.0,14.0,9.55102040816327,64.0,0.0,6.0,13.0,4.48148148148148,14.0,2.26843100189036,7.0,2.9358,1.0,0.0,1.0
+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%29,2.0,1.0,541.197987556458,0.1,2.0,6.0,131.2098,0.0,4.0,191.13,6.0,40.0,32.51375,192.0,6.0,12.0,38.0,15.2908163265306,40.0,8.28341855368882,13.0,-0.436299999999997,12.0,6.0,12.0
+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%29,0.0,0.0,206.161997795105,0.133333333333333,2.0,10.0,51.0484,0.0,2.0,126.84,2.0,15.0,10.5155555555556,72.0,2.0,7.0,14.0,4.24489795918367,15.0,2.34319526627219,8.0,2.2471,3.0,0.0,3.0
+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%2C1-5H3,0.0,8.0,420.290988922119,0.138888888888889,0.0,0.0,125.142,0.0,5.0,118.22,5.0,36.0,26.0740740740741,192.0,5.0,14.0,33.0,8.54222222222222,36.0,4.08163265306122,15.0,2.73910000000001,6.0,5.0,6.0
+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%2C1-3H3,1.0,0.0,287.636992454529,0.227272727272727,0.0,12.0,83.611,0.0,5.0,35.53,0.0,22.0,17.3553719008264,106.0,0.0,12.0,21.0,7.51300728407908,22.0,4.73338203067933,13.0,4.3374,3.0,0.0,3.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,48.0439987182617,0.333333333333333,0.0,0.0,20.394,0.0,1.0,0.0,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,1.3584,0.0,0.0,0.0
+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%2C1H3,0.0,0.0,258.167993545532,0.0454545454545455,0.0,12.0,73.308,0.0,1.0,79.96,0.0,22.0,14.9173553719008,110.0,0.0,7.0,20.0,5.65289256198347,22.0,2.390625,8.0,3.2018,4.0,0.0,2.0
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,120.109996795654,0.0,0.0,11.0,43.948,0.0,0.0,0.0,0.0,11.0,6.69421487603306,50.0,0.0,4.0,10.0,2.93877551020408,11.0,1.38271604938272,5.0,2.8398,0.0,0.0,0.0
+InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,0.0,3.0,336.213991165161,0.0344827586206897,0.0,0.0,92.821,0.0,1.0,118.22,5.0,29.0,19.3222354340071,162.0,5.0,7.0,26.0,5.32544378698225,29.0,1.87755102040816,8.0,-0.0698999999999971,6.0,5.0,6.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,4.0,124.101997375488,0.666666666666667,0.0,0.0,45.5764,0.0,6.0,29.26,1.0,9.0,10.0,36.0,0.0,7.0,10.0,7.11111111111111,9.0,7.0,8.0,1.7623,2.0,0.0,2.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,0.0,68.0349988937378,0.25,0.0,0.0,18.0144,0.0,1.0,46.33,1.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,-1.0517,3.0,0.0,3.0
+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%29,0.0,0.0,202.155996322632,0.117647058823529,1.0,12.0,61.6778,0.0,2.0,90.38,3.0,17.0,12.4567474048443,78.0,2.0,9.0,16.0,6.07438016528926,17.0,3.76923076923077,10.0,2.4918,4.0,0.0,4.0
+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%29,2.0,0.0,245.04399394989,0.125,0.0,6.0,68.5398,0.0,2.0,32.59,1.0,16.0,14.0625,78.0,1.0,7.0,16.0,5.55765595463138,16.0,4.42361111111111,8.0,3.7098,2.0,1.0,2.0
+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%29,0.0,0.0,212.119995117188,0.25,0.0,6.0,61.8308,0.0,4.0,87.64,1.0,16.0,14.0625,74.0,1.0,8.0,16.0,6.66666666666667,16.0,4.42361111111111,9.0,3.1246,5.0,1.0,3.0
+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%29,2.0,0.0,285.064992904663,0.473684210526316,0.0,6.0,78.7265,0.0,9.0,43.37,0.0,19.0,17.0526315789474,84.0,1.0,11.0,19.0,9.8336483931947,19.0,6.81656804733728,12.0,2.0432,2.0,0.0,3.0
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.0,0.0,119.529996871948,0.125,0.0,6.0,35.999,0.0,1.0,0.0,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,2.4254,0.0,0.0,0.0
+InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.0,0.0,200.159996032715,0.0,2.0,15.0,63.1624,0.0,0.0,57.46,2.0,18.0,11.1111111111111,90.0,2.0,6.0,16.0,4.03292181069959,18.0,1.67521367521368,7.0,1.8425,2.0,0.0,3.0
+InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,0.0,4.0,764.488981246948,0.0793650793650794,3.0,6.0,212.296,0.0,5.0,221.35,7.0,63.0,50.0065507684555,314.0,7.0,20.0,59.0,21.3266183793572,63.0,10.9301123730545,21.0,3.79210000000001,15.0,4.0,15.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.0,0.0,126.925996780396,0.2,0.0,0.0,21.1875,0.0,1.0,40.13,0.0,5.0,6.0,22.0,1.0,2.0,6.0,2.22222222222222,5.0,3.0,3.0,-0.46,1.0,0.0,2.0
+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%2C16-17H2,2.0,0.0,255.062994003296,0.111111111111111,0.0,12.0,74.5348,0.0,2.0,52.04,2.0,18.0,13.4320987654321,86.0,0.0,9.0,17.0,5.76,18.0,3.48444444444444,10.0,3.7486,2.0,0.0,2.0
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,52.0359992980957,0.0,0.0,0.0,17.8744,0.0,0.0,29.26,1.0,3.0,4.0,12.0,0.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,-0.5783,2.0,0.0,2.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,4.0,124.101997375488,0.777777777777778,0.0,0.0,45.8214,0.0,7.0,24.06,2.0,9.0,10.0,34.0,2.0,8.0,10.0,9.0,9.0,9.14285714285714,9.0,1.6808,2.0,0.0,2.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0,0.0,158.138996124268,0.0714285714285714,0.0,12.0,56.2904,0.0,1.0,26.02,1.0,14.0,9.55102040816327,64.0,0.0,7.0,13.0,4.48148148148148,14.0,2.47933884297521,8.0,2.9358,1.0,0.0,1.0
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,3.0,0.0,130.380996704102,0.25,0.0,0.0,26.214,0.0,1.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,2.0289,0.0,0.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,2.0,116.078997612,0.111111111111111,1.0,0.0,33.6162,0.0,1.0,32.67,0.0,9.0,7.11111111111111,38.0,0.0,4.0,9.0,3.92,9.0,2.3801652892562,5.0,1.4817,3.0,0.0,3.0
+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%29,0.0,4.0,278.201992988586,0.409090909090909,0.0,6.0,90.8726,0.0,9.0,62.05,2.0,22.0,20.0454545454545,98.0,2.0,14.0,22.0,11.522633744856,22.0,9.03686087990488,15.0,4.6299,4.0,1.0,4.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,0.0,232.200994491577,0.2,0.0,12.0,84.344,0.0,4.0,6.48,0.0,20.0,15.39,94.0,0.0,11.0,19.0,7.1358024691358,20.0,4.5,12.0,3.4094,2.0,0.0,2.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,0.0,852.645988464355,0.142857142857143,0.0,24.0,199.1444,8.0,9.0,437.74,6.0,63.0,47.4784580498866,326.0,8.0,26.0,58.0,17.8752,63.0,10.52734375,27.0,5.1616,18.0,0.0,22.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.0,0.0,106.938997268677,0.25,0.0,0.0,25.713,0.0,1.0,0.0,0.0,4.0,5.0,14.0,0.0,3.0,5.0,4.0,4.0,4.0,4.0,1.9777,0.0,0.0,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,4.0,0.0,165.833995819092,0.2,0.0,0.0,31.01,0.0,1.0,0.0,0.0,5.0,6.0,24.0,0.0,2.0,6.0,1.63265306122449,5.0,5.33333333333333,3.0,2.5954,0.0,0.0,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,3.0,1.0,289.155993461609,0.428571428571429,1.0,5.0,70.3366,0.0,9.0,113.04,5.0,21.0,19.047619047619,98.0,5.0,13.0,21.0,9.20918367346939,21.0,9.58579881656805,14.0,1.5092,5.0,1.0,6.0
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,98.0839977264404,0.0,0.0,6.0,35.5914,0.0,0.0,26.02,1.0,8.0,6.125,36.0,0.0,4.0,8.0,2.52,8.0,1.8,5.0,1.5772,1.0,0.0,1.0
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,82.0379981994629,0.4,0.0,0.0,21.6375,0.0,2.0,53.31,2.0,5.0,6.0,20.0,2.0,3.0,6.0,3.2,5.0,5.33333333333333,4.0,0.6393,3.0,1.0,3.0
+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,2.0,0.0,277.041993141174,0.157894736842105,0.0,12.0,71.8,0.0,3.0,55.05,0.0,19.0,14.409972299169,90.0,0.0,10.0,18.0,6.43786982248521,19.0,3.99583766909469,11.0,5.2171,3.0,0.0,1.0
+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%29,0.0,0.0,242.180995941162,0.0476190476190476,2.0,16.0,68.9132,0.0,1.0,131.08,5.0,21.0,13.9591836734694,102.0,4.0,9.0,19.0,5.78,21.0,2.88,10.0,0.4458,5.0,0.0,5.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,82.9169979095459,0.0,0.0,0.0,16.573,0.0,0.0,0.0,0.0,2.0,3.0,6.0,0.0,1.0,3.0,2.0,2.0,0.0,2.0,1.4215,0.0,0.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,76.0539979934692,0.2,0.0,0.0,26.762,0.0,1.0,9.23,0.0,5.0,6.0,24.0,0.0,2.0,6.0,1.63265306122449,5.0,5.33333333333333,3.0,1.4313,1.0,0.0,1.0
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,2.0,104.063997268677,0.714285714285714,0.0,0.0,32.8128,0.0,5.0,29.46,1.0,7.0,8.0,26.0,1.0,6.0,8.0,7.0,7.0,7.2,7.0,0.7954,2.0,1.0,2.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,4.0,140.10099697113,0.6,0.0,0.0,46.461,0.0,6.0,32.67,0.0,10.0,11.0,40.0,0.0,8.0,11.0,8.1,10.0,7.90123456790123,9.0,1.6407,3.0,0.0,3.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,0.0,228.165994644165,0.157894736842105,0.0,12.0,73.8068,0.0,3.0,70.5,2.0,19.0,14.409972299169,90.0,0.0,8.0,18.0,6.43786982248521,19.0,3.32179930795848,9.0,2.5352,4.0,0.0,4.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,0.0,176.137996673584,0.0,3.0,15.0,52.9034,0.0,0.0,56.94,2.0,16.0,9.2421875,78.0,2.0,6.0,14.0,3.53875236294896,16.0,1.546875,7.0,1.2951,2.0,0.0,3.0
+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%2C3-4H2,3.0,0.0,292.5299949646,0.117647058823529,1.0,0.0,62.8682,0.0,2.0,62.68,0.0,17.0,12.4567474048443,86.0,0.0,6.0,16.0,4.3491124260355,17.0,2.48828125,7.0,2.8514,4.0,0.0,4.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,3.0,0.0,303.17699432373,0.19047619047619,2.0,10.0,64.4168,0.0,4.0,132.68,1.0,21.0,16.3718820861678,104.0,1.0,10.0,20.0,6.40582726326743,21.0,4.25,11.0,3.9848,5.0,1.0,5.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,68.0309982299805,0.25,0.0,0.0,17.8328,0.0,1.0,37.3,1.0,4.0,5.0,14.0,1.0,3.0,5.0,4.0,4.0,4.0,4.0,0.257,2.0,1.0,2.0
+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%2C3H2,6.0,1.0,356.849990844727,0.0,0.0,0.0,78.054,0.0,0.0,0.0,0.0,21.0,11.7959183673469,120.0,0.0,5.0,18.0,2.86127547666009,21.0,0.855424370683894,6.0,5.2702,0.0,0.0,0.0
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.0,0.0,134.116996765137,0.0,0.0,11.0,48.3604,0.0,0.0,26.02,1.0,12.0,7.63888888888889,56.0,0.0,4.0,11.0,3.1640625,12.0,1.45124716553288,5.0,2.422,1.0,0.0,1.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,0.0,104.063997268677,0.0,0.0,6.0,29.7716,0.0,0.0,40.46,2.0,8.0,6.125,36.0,2.0,4.0,8.0,2.52,8.0,1.8,5.0,1.0978,2.0,0.0,2.0
+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%2C9-10H2,0.0,0.0,252.187994003296,0.0,2.0,12.0,68.1914,0.0,0.0,40.62,0.0,23.0,13.648393194707,114.0,0.0,8.0,20.0,5.32525951557093,23.0,2.2032,9.0,2.0892,4.0,0.0,4.0
+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%29,0.0,9.0,662.365983009338,0.63265306122449,0.0,0.0,170.6585,0.0,31.0,301.45,4.0,49.0,50.0,226.0,7.0,20.0,50.0,27.5625,49.0,24.1229672532858,21.0,-3.49139999999999,11.0,3.0,15.0
+InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.0,0.0,170.106996536255,0.230769230769231,1.0,6.0,47.441,0.0,3.0,74.58,2.0,13.0,11.0769230769231,58.0,2.0,7.0,13.0,5.671875,13.0,4.1522491349481,8.0,0.702799999999999,5.0,1.0,5.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,150.137998580933,0.555555555555556,0.0,0.0,42.1196,0.0,5.0,93.07,1.0,9.0,10.0,38.0,1.0,6.0,10.0,5.76,9.0,5.53086419753086,7.0,-1.51,2.0,0.0,3.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,0.0,92.0569982528687,0.142857142857143,1.0,0.0,24.3822,0.0,1.0,32.67,0.0,7.0,5.14285714285714,30.0,0.0,3.0,7.0,2.34375,7.0,1.18518518518519,4.0,0.7015,3.0,0.0,3.0
+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%2C1-6H3,0.0,4.0,432.254988670349,0.25,2.0,0.0,113.7868,0.0,9.0,120.89,1.0,36.0,26.0740740740741,188.0,1.0,11.0,33.0,9.14149821640904,36.0,3.8939967550027,12.0,1.6927,9.0,1.0,9.0
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,1.0,0.0,127.053997039795,0.0,1.0,6.0,25.3196,0.0,0.0,66.24,2.0,9.0,7.11111111111111,42.0,2.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,0.0268999999999999,4.0,0.0,4.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,70.0960006713867,0.0,0.0,0.0,22.3867,0.0,0.0,62.65,2.0,3.0,4.0,12.0,2.0,1.0,4.0,1.33333333333333,3.0,0.0,2.0,0.9134,2.0,0.0,2.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,3.0,0.0,273.394994735718,0.692307692307692,0.0,0.0,57.6225,0.0,9.0,54.57,0.0,13.0,14.0,56.0,0.0,7.0,14.0,8.32,13.0,7.04,8.0,2.8607,4.0,0.0,4.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,96.0879974365234,0.125,0.0,6.0,35.82,0.0,1.0,0.0,0.0,8.0,6.125,34.0,0.0,4.0,8.0,3.11111111111111,8.0,1.8,5.0,2.249,0.0,0.0,0.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,0.0,186.152996063232,0.0,2.0,15.0,60.7471,0.0,0.0,55.43,3.0,17.0,10.1730103806228,84.0,3.0,6.0,15.0,3.7856,17.0,1.64571428571429,7.0,2.4371,1.0,0.0,1.0
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,0.0,94.0489978790283,0.333333333333333,0.0,0.0,27.3466,0.0,2.0,52.82,2.0,6.0,7.0,24.0,2.0,4.0,7.0,4.16666666666667,6.0,3.84,5.0,0.0787,3.0,2.0,3.0
+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%29,0.0,0.0,220.168997764587,0.1875,2.0,10.0,56.4481,0.0,3.0,138.14,2.0,16.0,11.484375,76.0,1.0,8.0,15.0,4.88842975206612,16.0,2.57142857142857,9.0,2.1201,5.0,0.0,5.0
+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%29,0.0,1.0,220.142994880676,0.111111111111111,1.0,6.0,58.317,0.0,2.0,82.25,2.0,18.0,13.4320987654321,88.0,2.0,7.0,17.0,5.32544378698225,18.0,2.29072315558802,8.0,1.2522,5.0,2.0,5.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,0.0,124.123999595642,0.0,1.0,6.0,30.9488,0.0,0.0,84.81,2.0,8.0,6.125,36.0,2.0,3.0,8.0,2.52,8.0,1.8,4.0,0.4709,4.0,0.0,4.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,68.0349988937378,0.25,0.0,0.0,19.482,0.0,1.0,32.67,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,0.2294,3.0,0.0,3.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,1.0,0.0,177.136995315552,0.0666666666666667,0.0,12.0,56.2484,0.0,1.0,26.02,1.0,15.0,10.5155555555556,70.0,0.0,8.0,14.0,4.68,15.0,2.75,9.0,3.0749,1.0,0.0,1.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.0,126.05099773407,0.5,0.0,0.0,29.9423,0.0,4.0,96.98,3.0,8.0,9.0,34.0,3.0,4.0,9.0,4.83950617283951,8.0,3.55555555555556,5.0,-0.5451,6.0,2.0,6.0
+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%2C1H3,4.0,4.0,738.283981323242,0.315789473684211,0.0,18.0,214.172,0.0,18.0,59.08,0.0,57.0,41.6288088642659,274.0,0.0,29.0,52.0,19.921875,57.0,10.3105799175154,30.0,9.41330000000001,6.0,0.0,6.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.0,0.0,133.536996841431,0.0,0.0,6.0,40.6014,0.0,0.0,26.02,1.0,9.0,7.11111111111111,42.0,0.0,4.0,9.0,2.72222222222222,9.0,1.70414201183432,5.0,2.2306,1.0,0.0,1.0
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,3.0,0.0,162.378995895386,0.166666666666667,0.0,0.0,27.4046,0.0,1.0,40.46,2.0,6.0,7.0,30.0,2.0,2.0,7.0,1.85185185185185,6.0,2.66666666666667,3.0,1.5911,2.0,2.0,2.0
+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%2C1-2H3,4.0,0.0,356.89199256897,0.263157894736842,0.0,6.0,78.0115,0.0,5.0,54.57,0.0,19.0,17.0526315789474,92.0,0.0,8.0,19.0,7.1358024691358,19.0,4.23140495867769,9.0,5.6015,4.0,0.0,4.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,0.0,196.193998336792,0.133333333333333,1.0,11.0,59.7725,0.0,2.0,105.2,3.0,15.0,10.5155555555556,70.0,1.0,8.0,14.0,4.68,15.0,2.5344,9.0,1.6779,4.0,0.0,5.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,1.0,568.367985725403,0.204081632653061,3.0,16.0,159.4301,0.0,10.0,118.98,2.0,49.0,33.884214910454,242.0,2.0,19.0,44.0,14.6319444444444,49.0,6.43681025275899,20.0,4.3232,9.0,0.0,9.0
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,4.0,102.071997642517,0.571428571428571,0.0,0.0,34.4975,0.0,4.0,44.08,2.0,7.0,8.0,28.0,2.0,5.0,8.0,5.14285714285714,7.0,7.2,6.0,2.102,2.0,1.0,2.0
+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%29,0.0,0.0,248.178997039795,0.166666666666667,2.0,10.0,61.8308,0.0,3.0,145.57,1.0,18.0,13.4320987654321,86.0,1.0,9.0,17.0,5.76,18.0,3.48444444444444,10.0,2.8374,6.0,1.0,6.0
+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%29,0.0,11.0,336.264991760254,0.0666666666666667,1.0,0.0,107.8758,0.0,2.0,65.18,2.0,30.0,20.28,158.0,2.0,12.0,27.0,6.76801332778009,30.0,3.33615504566719,13.0,4.9307,4.0,2.0,4.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.0,98.0409984588623,0.333333333333333,0.0,0.0,23.9135,0.0,2.0,76.75,2.0,6.0,7.0,26.0,2.0,3.0,7.0,3.06122448979592,6.0,2.66666666666667,4.0,0.0924,5.0,1.0,5.0
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0,0.0,112.090997695923,0.222222222222222,0.0,6.0,37.4691,0.0,2.0,38.05,2.0,9.0,7.11111111111111,38.0,1.0,5.0,9.0,3.92,9.0,2.3801652892562,6.0,0.6499,2.0,0.0,2.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,0.0,140.096996307373,0.0,1.0,11.0,42.484,0.0,0.0,30.21,0.0,12.0,7.63888888888889,56.0,0.0,5.0,11.0,3.1640625,12.0,1.6,6.0,1.793,1.0,0.0,2.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,40.0209989547729,0.0,1.0,0.0,10.819,0.0,0.0,12.53,0.0,3.0,1.33333333333333,12.0,0.0,0.0,3.0,0.222222222222222,3.0,0.0,1.0,0.0166,1.0,0.0,1.0
+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%29,0.0,0.0,198.163995742798,0.0,2.0,15.0,65.4841,0.0,0.0,55.43,3.0,18.0,11.1111111111111,90.0,3.0,6.0,16.0,4.03292181069959,18.0,1.67521367521368,7.0,2.7455,1.0,0.0,1.0
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,0.0,158.095996856689,0.0769230769230769,1.0,10.0,44.9157,0.0,1.0,74.5,1.0,13.0,8.59171597633136,62.0,1.0,5.0,12.0,3.39506172839506,13.0,1.70132325141777,6.0,1.9943,3.0,0.0,1.0
+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%29,0.0,0.0,232.110995292664,0.166666666666667,2.0,5.0,52.2612,0.0,3.0,124.22,1.0,18.0,13.4320987654321,86.0,1.0,9.0,17.0,5.76,18.0,3.48444444444444,10.0,0.8105,7.0,1.0,6.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,0.0,100.079998016357,0.0,0.0,6.0,35.2668,0.0,0.0,52.04,2.0,8.0,6.125,36.0,0.0,3.0,8.0,2.52,8.0,1.48760330578512,4.0,0.851,2.0,0.0,2.0
+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,7.0,0.0,368.280990600586,0.0,0.0,0.0,76.098,0.0,0.0,0.0,0.0,19.0,12.0554016620499,108.0,0.0,5.0,17.0,2.93877551020408,19.0,0.900890548692904,6.0,5.2415,0.0,0.0,0.0
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,104.063997268677,0.0,0.0,0.0,28.294,0.0,0.0,34.14,0.0,8.0,6.125,36.0,0.0,4.0,8.0,2.52,8.0,1.8,5.0,0.2506,2.0,0.0,2.0
+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%29,0.0,0.0,240.129994392395,0.210526315789474,2.0,10.0,64.4645,0.0,4.0,116.18,2.0,19.0,14.409972299169,90.0,2.0,8.0,18.0,6.43786982248521,19.0,3.75,9.0,3.3799,4.0,1.0,4.0
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,0.0,248.199994087219,0.19047619047619,0.0,12.0,84.9705,0.0,4.0,23.55,0.0,21.0,16.3718820861678,100.0,0.0,11.0,20.0,7.31985731272295,21.0,4.25,12.0,3.0496,3.0,0.0,3.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.0,0.0,94.9279975891113,0.333333333333333,0.0,0.0,21.44,0.0,1.0,0.0,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,1.464,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,0.0,182.066995620728,0.5,0.0,0.0,34.7782,0.0,6.0,124.83,1.0,12.0,13.0,54.0,4.0,5.0,13.0,6.45333333333333,12.0,8.33333333333333,6.0,-6.879,3.0,0.0,6.0
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.0,154.064997673035,0.5,0.0,0.0,38.1994,0.0,5.0,114.37,2.0,10.0,11.0,44.0,2.0,5.0,11.0,5.625,10.0,3.78698224852071,6.0,0.229,7.0,0.0,5.0
+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%2C1-2H3,0.0,0.0,240.219993591309,0.0,0.0,21.0,88.434,0.0,0.0,0.0,0.0,23.0,13.648393194707,114.0,0.0,8.0,20.0,5.32525951557093,23.0,2.11764705882353,9.0,5.763,0.0,0.0,0.0
+InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.0,0.0,214.184997558594,0.125,1.0,11.0,58.7824,0.0,2.0,113.7,2.0,16.0,11.484375,76.0,2.0,8.0,15.0,4.88842975206612,16.0,2.76543209876543,9.0,2.6541,3.0,0.0,2.0
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,0.0,144.088996887207,0.0909090909090909,0.0,6.0,44.4134,0.0,1.0,71.84,1.0,11.0,9.09090909090909,52.0,0.0,5.0,11.0,3.6,11.0,2.21453287197232,6.0,2.0086,3.0,0.0,1.0
+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%29,0.0,0.0,294.22699546814,0.181818181818182,1.0,11.0,78.7584,2.0,4.0,95.75,0.0,22.0,17.3553719008264,110.0,1.0,9.0,21.0,6.62993572084481,22.0,3.85484830458061,10.0,1.5041,4.0,0.0,7.0
+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%2C1-6H2,6.0,0.0,682.492992401123,0.631578947368421,0.0,0.0,104.9895,0.0,12.0,54.57,0.0,19.0,20.0,86.0,0.0,9.0,20.0,10.6875,19.0,9.5625,10.0,5.6195,4.0,0.0,4.0
+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%29,0.0,0.0,224.130994796753,0.411764705882353,0.0,6.0,61.798,0.0,7.0,106.62,4.0,17.0,15.0588235294118,76.0,4.0,7.0,17.0,8.16326530612245,17.0,6.47933884297521,8.0,1.789,6.0,2.0,6.0
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,64.0469989776611,0.5,0.0,0.0,22.3871,0.0,2.0,38.05,2.0,4.0,5.0,14.0,1.0,3.0,5.0,4.0,4.0,4.0,4.0,-0.3643,2.0,0.0,2.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.0,0.0,209.5909948349,0.125,0.0,12.0,62.3804,0.0,2.0,35.25,1.0,16.0,11.484375,74.0,0.0,9.0,15.0,5.36507936507936,16.0,3.5,10.0,3.7145,2.0,0.0,2.0
+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%29,4.0,0.0,354.602990150452,0.2,0.0,12.0,76.809,0.0,5.0,95.18,0.0,25.0,20.3136,124.0,1.0,11.0,24.0,8.13148283418554,25.0,5.25,12.0,3.946,4.0,0.0,3.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,2.0,0.0,94.9279975891113,0.0,0.0,0.0,19.482,0.0,0.0,0.0,0.0,3.0,4.0,10.0,0.0,2.0,4.0,3.0,3.0,4.0,3.0,1.3824,0.0,0.0,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,0.0,251.860996246338,0.5,0.0,0.0,44.1926,0.0,4.0,40.46,2.0,8.0,9.0,36.0,2.0,3.0,9.0,3.92,8.0,2.0,4.0,0.7472,2.0,2.0,2.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,2.0,94.0489978790283,0.5,0.0,0.0,26.585,0.0,3.0,38.66,0.0,6.0,7.0,24.0,0.0,4.0,7.0,4.16666666666667,6.0,6.0,5.0,1.3404,3.0,0.0,1.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,1.0,0.0,83.496997833252,0.25,0.0,0.0,25.534,0.0,1.0,0.0,0.0,4.0,5.0,16.0,0.0,2.0,5.0,2.25,4.0,4.0,3.0,1.8013,0.0,0.0,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,1.0,0.0,119.924998283386,0.333333333333333,0.0,0.0,20.8798,0.0,1.0,20.23,1.0,3.0,4.0,10.0,1.0,2.0,4.0,3.0,3.0,4.0,3.0,0.3736,1.0,1.0,1.0
+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%29,6.0,0.0,384.812990188599,0.1,0.0,0.0,68.704,0.0,2.0,80.26,0.0,20.0,15.39,112.0,2.0,5.0,19.0,4.01388888888889,20.0,1.36979785969084,6.0,0.5641,2.0,0.0,4.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,0.0,172.14599609375,0.2,0.0,12.0,60.1294,0.0,3.0,24.06,2.0,15.0,10.5155555555556,66.0,2.0,8.0,14.0,5.77777777777778,15.0,3.59183673469388,9.0,3.1256,2.0,0.0,2.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.0,0.0,174.13799571991,0.0,1.0,15.0,58.1324,0.0,0.0,39.16,1.0,16.0,9.2421875,78.0,0.0,6.0,14.0,3.53875236294896,16.0,1.546875,7.0,3.1682,1.0,0.0,2.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,0.0,250.101994514465,0.470588235294118,0.0,0.0,58.58,0.0,8.0,163.25,5.0,17.0,18.0,78.0,5.0,9.0,18.0,8.99173553719008,17.0,5.68047337278106,10.0,-2.8439,10.0,5.0,10.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,5.0,0.0,277.340992927551,0.0769230769230769,0.0,6.0,58.044,0.0,1.0,9.23,0.0,13.0,11.0769230769231,64.0,0.0,5.0,13.0,4.02216066481994,13.0,1.77514792899408,6.0,4.9622,1.0,0.0,1.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,0.0,284.783992767334,0.0,0.0,6.0,56.502,0.0,0.0,0.0,0.0,12.0,10.0833333333333,60.0,0.0,4.0,12.0,3.39506172839506,12.0,1.5625,5.0,5.607,0.0,0.0,0.0
+InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,0.0,1.0,296.200993537903,0.375,1.0,11.0,84.717,0.0,9.0,100.99,2.0,24.0,19.3263888888889,110.0,1.0,12.0,23.0,10.0957336108221,24.0,5.78566732412886,13.0,2.4621,6.0,0.0,6.0
+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%29,0.0,0.0,192.089996337891,0.285714285714286,1.0,5.0,48.6152,0.0,4.0,127.43,3.0,14.0,12.0714285714286,64.0,3.0,8.0,14.0,5.77777777777778,14.0,4.38781163434903,9.0,1.1273,6.0,1.0,5.0
+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%29,0.0,0.0,212.17099571228,0.0526315789473684,2.0,16.0,66.3554,0.0,1.0,57.46,2.0,19.0,12.0554016620499,92.0,2.0,8.0,17.0,4.93827160493827,19.0,2.29072315558802,9.0,2.0479,2.0,0.0,3.0
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0,0.0,100.079998016357,0.571428571428571,0.0,0.0,36.1544,0.0,4.0,29.26,1.0,7.0,8.0,28.0,0.0,5.0,8.0,5.14285714285714,7.0,5.0,6.0,0.5341,2.0,0.0,2.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,0.0,214.158994674683,0.0,0.0,12.0,64.1614,0.0,0.0,60.16,1.0,19.0,12.0554016620499,94.0,0.0,7.0,17.0,4.59183673469388,19.0,1.96,8.0,2.0442,3.0,0.0,3.0
+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%29,0.0,0.0,264.224996566772,0.15,1.0,12.0,73.2131,2.0,3.0,106.35,2.0,20.0,15.39,98.0,1.0,9.0,19.0,6.18549346016647,20.0,4.23140495867769,10.0,2.5572,6.0,0.0,6.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,0.0,80.0419979095459,0.4,0.0,0.0,21.963,0.0,2.0,26.3,0.0,5.0,6.0,20.0,0.0,3.0,6.0,3.2,5.0,5.33333333333333,4.0,0.693,2.0,0.0,2.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,0.0,172.14599609375,0.0666666666666667,0.0,12.0,60.7028,0.0,1.0,52.04,2.0,15.0,10.5155555555556,70.0,0.0,8.0,14.0,4.68,15.0,2.75,9.0,2.518,2.0,0.0,2.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,0.0,112.086997032166,0.0,1.0,10.0,36.214,0.0,0.0,13.14,0.0,10.0,5.76,46.0,0.0,3.0,9.0,2.31952662721893,10.0,0.996539792387543,4.0,2.4328,0.0,0.0,1.0
+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%29,0.0,0.0,174.141996383667,0.0,2.0,15.0,56.0101,0.0,0.0,55.43,3.0,16.0,9.2421875,78.0,3.0,6.0,14.0,3.53875236294896,16.0,1.546875,7.0,2.1287,1.0,0.0,1.0
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,0.0,104.085999488831,0.2,0.0,0.0,21.897,2.0,1.0,51.75,0.0,5.0,6.0,24.0,0.0,2.0,6.0,1.63265306122449,5.0,5.33333333333333,3.0,0.6732,3.0,0.0,3.0
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0,0.0,104.063997268677,0.5,1.0,0.0,30.756,0.0,4.0,21.76,0.0,8.0,6.125,34.0,0.0,5.0,8.0,3.11111111111111,8.0,1.8,6.0,0.5878,2.0,0.0,2.0
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0,2.0,104.067997932434,0.571428571428571,0.0,0.0,31.8654,0.0,4.0,46.33,1.0,7.0,8.0,28.0,0.0,5.0,8.0,5.14285714285714,7.0,5.0,6.0,0.1186,3.0,0.0,3.0
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.0,0.0,90.0609979629517,0.0,1.0,0.0,24.6512,0.0,0.0,20.31,0.0,7.0,5.14285714285714,32.0,0.0,2.0,7.0,1.85185185185185,7.0,0.96,3.0,0.1765,2.0,0.0,2.0
\ No newline at end of file
diff --git a/cv/data/csv/MOU_topological.csv b/cv/data/csv/MOU_topological.csv
index 7f3a5da..ae446c4 100644
--- a/cv/data/csv/MOU_topological.csv
+++ b/cv/data/csv/MOU_topological.csv
@@ -1,402 +1,402 @@
-SMILES,VP-3,VP-4,VCH-6,SC-3,ATSc1,khs.dO,VCH-7,MDEC-23,MDEN-23,TopoPSA,ATSc2,ATSm1,VPC-4,ATSc4,Kier3,VPC-5,khs.sssN,ATSm5,fragC
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.375792592763901,0.0,0.0,0.40824830532074,0.025400809943676,0.0,0.0,1.0,0.0,0.0,-0.0081307040527463,12.7127532958984,0.163663417100906,-0.000162440846906975,4.0,0.0,0.0,0.0,61.0099983215332
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.37808275222778,0.642857134342194,0.0,0.288675129413605,0.116667233407497,0.0,0.0,2.0,0.0,0.0,-0.0204532295465469,100.228935241699,1.75631833076477,-0.00328892027027905,3.0,1.26254642009735,0.0,19.6369514465332,70.0299987792969
-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%29,2.75342798233032,1.88050019741058,0.107306219637394,1.29174244403839,0.300049245357513,0.0,0.158119574189186,6.98857831954956,0.877205312252045,64.9000015258789,-0.193178653717041,17.7999401092529,1.09627652168274,0.0310797151178122,1.76454293727875,1.42181015014648,1.0,22.0494575500488,601.049987792969
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,1.82799136638641,1.1742707490921,0.0240562614053488,0.537457466125488,0.309429407119751,0.0,0.0366521999239922,7.67819404602051,0.0,18.4599990844727,-0.176810875535011,14.5489377975464,0.492496848106384,0.15249215066433,3.0,0.624802708625793,0.0,15.6604595184326,573.02001953125
-InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.689666748046875,0.0,0.0,0.666666686534882,0.237975254654884,1.0,0.0,0.0,0.0,20.3099994659424,-0.213312432169914,14.8472108840942,0.551853060722351,-0.0644742920994759,3.0,0.0,1.0,0.0,91.0299987792969
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.04202055931091,0.569565117359161,0.0248451996594667,0.402368932962418,0.18249736726284,0.0,0.0124225998297334,3.94154000282288,0.0,71.5,-0.0962546169757843,11.8544330596924,0.246518462896347,-0.0789599865674973,2.28571438789368,0.231603920459747,0.0,8.74410152435303,199.039993286133
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,2.36768674850464,1.50667929649353,0.0555555559694767,0.98559856414795,0.0341497547924519,0.0,0.0713587254285812,14.3116302490234,0.0,52.0400009155273,-0.0120241148397326,15.7199764251709,0.612238883972168,0.00160848628729582,3.5,0.662076830863953,0.0,12.3323707580566,690.02001953125
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.659336924552917,0.358319312334061,0.0226804614067078,0.20412415266037,0.315179973840714,1.0,0.00925925932824612,2.82842707633972,0.0,30.2099990844727,-0.123790875077248,8.54893779754639,0.106345199048519,0.13036136329174,1.1851851940155,0.100116394460201,0.0,2.66418385505676,79.0199966430664
-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%29,2.55472803115845,1.53438186645508,0.0489014610648155,1.00886201858521,0.535376489162445,2.0,0.045953344553709,11.6394462585449,0.0,,-0.235154151916504,23.4033718109131,0.646697044372559,0.194078221917152,5.05785131454468,0.694247782230377,0.0,24.8203105926514,776.059997558594
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,3.12122869491577,2.16621041297913,0.0277777779847383,1.10649311542511,0.423909604549408,1.0,0.0320644564926624,10.9631490707397,0.0,66.5599975585938,-0.160487040877342,36.6944198608398,0.910252571105957,0.148728415369987,5.87755107879639,1.15270662307739,1.0,31.9696884155273,1027.06005859375
-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%2C1-4H3,5.35370397567749,3.17791032791138,0.0277777779847383,1.15181839466095,0.544975399971008,2.0,0.0277777779847383,19.6782150268555,0.0,52.5999984741211,-0.3643958568573,31.0978755950928,1.36898148059845,-0.035453774034977,10.053539276123,1.51242673397064,0.0,43.9776573181152,3600.0400390625
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.594819009304047,0.340206921100616,0.0,0.0,0.147537589073181,0.0,0.0,0.0,0.0,13.1400003433228,-0.0772636160254478,5.77446889877319,0.0,0.0,0.639999985694885,0.0,0.0,0.0,101.01000213623
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,4.37090396881104,3.48949384689331,0.111542902886868,1.16105437278748,0.0,0.0,0.208587795495987,31.8787746429443,0.0,0.0,0.0,20.0,1.51496601104736,0.0,1.82082641124725,2.47072172164917,0.0,35.0,916.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.566487431526184,0.312602013349533,0.0286887660622597,0.0,0.0791397169232368,0.0,0.0,0.0,0.0,12.8900003433228,-0.0437007546424866,6.35998821258545,0.0,0.00331744039431214,1.33333337306976,0.0,0.0,0.0,91.0100021362305
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.43473982810974,0.759900152683258,0.0240562614053488,0.760079681873322,0.0171017944812775,0.0,0.0620014108717442,5.85380077362061,0.0,26.0200004577637,-0.00756432581692934,9.35998821258545,0.602670907974243,0.00116423820145428,1.70414197444916,0.524786233901978,0.0,4.33237028121948,328.010009765625
-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%2C1H3,4.6453914642334,3.03185987472534,0.0,1.215451836586,0.619730472564697,1.0,0.0,1.59054148197174,0.0,128.529998779297,-0.526826977729797,37.3637847900391,1.0506591796875,-0.296094715595245,7.86419773101807,1.03830122947693,0.0,26.2208728790283,849.080017089844
-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%2C1-4H3,9.59222602844238,8.29401969909668,0.692025065422058,3.60888528823853,0.539937973022461,3.0,1.61046206951141,21.3274383544922,0.0,60.439998626709,-0.214192807674408,39.8106307983398,6.72138071060181,0.102373585104942,2.5592212677002,11.7351980209351,0.0,77.7437896728516,3032.05004882812
-InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.757548272609711,0.370601147413254,0.0,1.96890842914581,0.252092689275742,0.0,0.0,1.0,0.0,29.4599990844727,-0.0883537828922272,10.5489377975464,0.507548272609711,0.0974648296833038,8.0,0.431605368852615,0.0,5.33209180831909,504.019989013672
-InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.188982233405113,0.0,0.0,0.0,0.201686650514603,1.0,0.0,0.0,0.0,17.0699996948242,-0.0500885471701622,12.4872226715088,0.0,0.0433878935873508,4.0,0.0,0.0,0.0,24.0200004577637
-InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.22692251205444,0.0,0.0,1.65470051765442,0.249357908964157,0.0,0.0,0.0,0.0,0.0,-0.0902454033493996,45.5637664794922,3.78763914108276,0.0872979238629341,2.66666674613953,0.954395353794098,0.0,0.0,7.05000019073486
-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%29,4.89977693557739,3.43097805976868,0.0535190440714359,1.58041763305664,0.514551281929016,0.0,0.141539007425308,11.4985065460205,0.0,114.540000915527,-0.298069924116135,40.8293952941895,1.62367284297943,-0.0740996673703194,6.68244552612305,2.15419459342957,0.0,48.7376441955566,1752.07995605469
-InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.186834469437599,0.0,0.0,0.40824830532074,0.0986404120922089,0.0,0.0,0.0,0.0,58.6100006103516,-0.0489691384136677,6.49444532394409,0.0577350258827209,-0.00173709692899138,4.0,0.0,0.0,0.0,80.0299987792969
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.42530250549316,0.825623095035553,0.0240562614053488,0.760079681873322,0.0173182040452957,0.0,0.0620014108717442,5.85380077362061,0.0,26.0200004577637,-0.00708272028714418,9.35998821258545,0.59795218706131,-0.00383385550230742,1.70414197444916,0.590509176254272,0.0,4.16618537902832,328.010009765625
-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%2C1-5H3,13.2548694610596,10.9536046981812,0.399425983428955,3.69371318817139,0.461381554603577,1.0,0.893241763114929,38.9654388427734,0.0,29.5400009155273,-0.227630451321602,61.3344345092773,7.09309577941895,0.133353546261787,7.84765625,12.0242528915405,1.0,87.629867553711,8924.0498046875
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.9756555557251,1.38513076305389,0.0580769516527653,0.537457466125488,0.301699161529541,0.0,0.0647992268204689,8.83114051818848,0.0,18.4599990844727,-0.233780384063721,13.5489377975464,0.473270982503891,0.00869257375597954,1.85950410366058,0.643812596797943,0.0,10.9962759017944,493.019989013672
-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%2C17H2,4.4208607673645,3.58255457878113,0.0614449754357338,1.54314255714417,0.302769124507904,2.0,0.17352993786335,14.0497217178345,0.0,60.1599998474121,-0.0717527121305466,107.425109863281,2.17456483840942,-0.0514332093298435,2.08601188659668,3.44091868400574,0.0,118.756385803223,442.049987792969
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.21659779548645,1.07499957084656,0.0240562614053488,0.964203774929047,0.186987280845642,0.0,0.0653127580881119,7.57937431335449,0.0,32.5900001525879,-0.0831747055053711,29.559965133667,0.960093557834625,-0.022501839324832,3.32409977912903,0.797893106937408,0.0,18.1761169433594,328.040008544922
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.31215047836304,0.768270313739777,0.0277777779847383,0.705118358135223,0.0564448907971382,2.0,0.0402003787457943,4.29827976226807,0.0,34.1399993896484,-0.00296586193144321,11.9089260101318,0.463156819343567,-0.00380472932010889,1.99111115932465,0.491504997014999,0.0,10.1587371826172,199.029998779297
-InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,1.00673413276672,0.33557802438736,0.0,0.926776707172394,0.57679146528244,1.0,0.0,0.0,0.0,54.5699996948242,-0.616615951061249,16.7482891082764,0.410997480154037,-0.425905048847198,2.22222232818604,0.329927980899811,0.0,3.0,200.050003051758
-InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,2.2754909992218,1.80025029182434,0.102062076330185,1.76478433609009,0.22983606159687,2.0,0.0510310381650925,3.04182171821594,0.0,74.7799987792969,-0.199945762753487,19.8111476898193,0.462400943040848,-0.0253921505063772,3.78698229789734,0.758583724498749,0.0,14.4983072280884,466.049987792969
-InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,1.64295637607574,1.0310971736908,0.0680413842201233,0.20412415266037,0.00488553149625659,0.0,0.039283711463213,3.96540641784668,0.0,0.0,-7.03271653037518e-05,8.0,0.331927299499512,-0.000382288068067282,1.79999995231628,0.343013048171997,0.0,3.0,344.0
-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%2918,17.2899150848389,15.9015398025513,4.06130933761597,5.0,0.602841317653656,0.0,13.5892601013184,0.0,0.0,0.0,0.102716021239758,114.553039550781,23.7589130401611,-0.694082379341125,0.478709995746613,53.3493461608887,0.0,321.417358398438,214.119995117188
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,3.50165772438049,2.35384774208069,0.0726673752069473,1.59929239749908,0.255127787590027,3.0,0.118647456169128,17.8824920654297,0.577350258827209,75.5999984741211,-0.0238393116742373,26.4033718109131,1.13458657264709,-0.0303812120109797,4.15879011154175,1.42490601539612,0.0,37.8409767150879,938.059997558594
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.14061212539673,0.71400249004364,0.0277777779847383,0.901047587394714,0.186470657587051,,0.0248451996594667,6.29469060897827,,52.8199996948242,-0.090660572052002,12.9089260101318,0.259400397539139,-0.00854060240089893,3.26530623435974,0.290459334850311,,9.16246128082275,290.029998779297
-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,2.44121479988098,1.67827200889587,0.104837149381638,1.10549890995026,0.384926021099091,2.0,0.120751820504665,10.1808624267578,0.577350258827209,76.2600021362305,-0.209177553653717,20.4033718109131,0.724245607852936,0.150061786174774,2.29072308540344,0.964957296848297,0.0,24.3769435882568,404.059997558594
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,1.46339559555054,0.848634243011475,0.0500000007450581,0.40824830532074,0.130721837282181,2.0,0.0447213612496853,0.0,2.0,65.3399963378906,-0.0536257512867451,12.9888906478882,0.364492356777191,-0.000114329952339176,2.28571438789368,0.341961145401001,2.0,8.04834365844727,234.059997558594
-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%2C3-4H2,6.16645097732544,3.44831490516663,0.184332758188248,2.13230037689209,0.508817732334137,2.0,0.278502225875854,6.99928522109985,0.0,385.959991455078,-0.194331899285316,56.8876953125,5.94472932815552,-0.0138863427564502,2.65927982330322,5.07513189315796,1.0,42.1304550170898,478.079986572266
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.70443499088287,0.371153742074966,0.0,0.288675129413605,0.149364098906517,0.0,0.0,2.0,0.0,0.0,-0.0248940158635378,29.1382598876953,0.742307484149933,-3.46944695195361e-18,3.0,0.420848786830902,0.0,8.71275329589844,70.0299987792969
-InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,0.0300061777234077,0.0,0.0,0.0,0.0,38.0499992370605,-0.0123257851228118,3.71997618675232,0.0,0.0,0.0,0.0,0.0,0.0,58.0200004577637
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.44343066215515,1.72171533107758,0.015625,1.15470051765442,0.226349651813507,,0.0955731347203255,0.0,0.0,20.2299995422363,-0.00179769203532487,51.3382377624512,2.30384564399719,-0.0553342513740063,1.5625,2.87501883506775,,58.8057632446289,37.060001373291
-InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.993149876594543,0.413965612649918,0.0,0.696923434734344,0.242552220821381,1.0,0.0,1.39247667789459,1.0,32.6699981689453,-0.122617870569229,11.4944448471069,0.349509388208389,0.0492390729486942,7.0,0.179766267538071,1.0,6.83064794540405,439.029998779297
-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%2C1-2H3,3.09367704391479,2.24543881416321,0.020833333954215,2.72697305679321,0.465274930000305,4.0,0.0383675172924995,8.86262512207031,0.0,71.5199966430664,-0.204728439450264,31.6839733123779,1.13761103153229,0.0942933037877083,5.5,1.59590184688568,1.0,52.2169647216797,1015.09997558594
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.577350258827209,0.146240457892418,0.0,0.0,0.0,0.0,0.0,-0.109680347144604,27.1382598876953,0.0,0.0,,0.0,0.0,0.0,4.03000020980835
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,3.27570009231567,2.03264260292053,0.0,0.810617208480835,0.125866040587425,0.0,0.0,2.48111128807068,0.0,60.6300010681152,-0.0807284787297249,32.3282470703125,1.55616307258606,-0.0232883598655462,5.32544374465942,1.85827910900116,1.0,21.4668483734131,493.040008544922
-InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0666666701436043,0.0,0.0,0.0,0.117822125554085,0.0,0.0,0.0,0.0,58.6100006103516,-0.082187831401825,5.49444532394409,0.0,-0.00333040975965559,4.0,0.0,0.0,0.0,37.0299987792969
-InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,1.28492319583893,0.759200513362885,0.0320750139653683,0.61237245798111,0.275741517543793,1.0,0.0226804614067078,4.81370401382446,0.0,26.2999992370605,-0.174935668706894,12.5489377975464,0.243120849132538,-0.0248928684741259,3.78698229789734,0.226925730705261,0.0,7.99627590179443,331.019989013672
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.34638118743896,2.77875185012817,0.0766792371869087,2.51230525970459,0.638088941574097,4.0,0.0830052196979523,16.0254917144775,0.0,51.3800010681152,-0.274603754281998,39.4400520324707,1.46677803993225,-0.258172333240509,6.49750089645386,1.64263105392456,0.0,50.1462745666504,1180.09997558594
-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%29,0.877904295921326,0.499600201845169,0.0,1.10517168045044,0.359595775604248,1.0,0.0,2.82842707633972,1.0,73.129997253418,-0.144698187708855,14.0433835983276,0.227266326546669,0.0491924658417702,7.90123462677002,0.248860046267509,1.0,10.9928302764893,374.049987792969
-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,12.5988855361938,7.89288759231567,0.0336671955883503,2.04077744483948,0.281848609447479,0.0,0.312004715204239,3.91398096084595,0.0,0.0,-0.0202642679214478,410.322814941406,9.42050743103027,-0.0316697806119919,2.8125,15.6546773910522,0.0,452.860137939453,109.089996337891
-InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.83491849899292,0.445177972316742,0.0,0.0,0.463006407022476,0.0,0.0,0.0,0.0,18.4599990844727,-0.335939317941666,24.9744453430176,0.0,0.162590682506561,7.19999980926514,0.0,0.0,8.56765842437744,169.039993286133
-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%2C1H3,2.55233263969421,1.69061100482941,0.0240562614053488,0.969416081905365,0.379887402057648,2.0,0.0335447043180466,8.0069055557251,0.516397774219513,89.870002746582,-0.128604546189308,22.1778411865234,0.85537314414978,0.116942562162876,4.56599283218384,1.1070761680603,1.0,30.7883968353271,919.070007324219
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,1.36876165866852,0.80453473329544,0.0277777779847383,0.705118358135223,0.0910036116838455,2.0,0.043919637799263,4.29827976226807,0.0,34.1399993896484,0.00467242067679763,19.6216793060303,0.502757966518402,-0.0436793453991413,1.99111115932465,0.537419259548187,0.0,17.3102626800537,106.040000915527
-InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.940455734729767,0.534377872943878,0.0320750139653683,0.20412415266037,0.0130144907161593,0.0,0.0160375069826841,3.04182171821594,0.0,38.0499992370605,-0.00283014448359609,8.7199764251709,0.144337564706802,-0.000550071068573743,1.79999995231628,0.138888895511627,0.0,3.4985556602478,200.020004272461
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,1.65503239631653,0.874708950519562,0.0,0.20412415266037,0.0583857148885727,1.0,0.0,0.0,1.0,32.6699981689453,-0.0322742648422718,12.4944448471069,0.182246178388596,-0.0211941730231047,6.40000009536743,0.207735031843185,1.0,10.3289251327515,674.030029296875
-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%29,1.48331451416016,0.830141961574554,0.0277777779847383,0.81649661064148,0.203630536794662,0.0,0.0335307456552982,6.69682168960571,0.0,64.8499984741211,-0.0840930491685867,15.2689142227173,0.372280240058899,0.0246256161481142,4.15224933624268,0.330740511417389,0.0,11.4948320388794,469.040008544922
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.142857149243355,0.0,0.0,0.666666686534882,0.3345066010952,0.0,0.0,0.0,0.0,0.0,-0.111502200365067,12.0081768035889,0.0539949238300323,0.111502200365067,3.0,0.0,0.0,0.0,5.03999996185303
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.0724231004715,0.58222097158432,0.0277777779847383,0.492799282073975,0.205934926867485,,0.0237628296017647,5.65685415267944,0.0,29.4599990844727,-0.100861392915249,10.5489377975464,0.232675105333328,-0.00613918621093035,2.0,0.208409935235977,,4.66418409347534,217.020004272461
-InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.29388976097107,2.54415130615234,0.117107070982456,2.35380864143372,0.436678647994995,2.0,0.171335071325302,6.87156677246094,0.0,62.6800003051758,-0.261816471815109,47.1749382019043,1.9916273355484,0.0260087978094816,2.48828125,2.9832911491394,1.0,39.1493873596191,201.070007324219
-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%2C1H3,5.20849990844727,3.59655332565308,0.225366085767746,2.11449432373047,0.852550268173218,2.0,0.301487296819687,17.0301761627197,0.0,96.3000030517578,-0.433201193809509,30.0068016052246,2.33882617950439,0.0416607372462749,3.70408153533936,3.05313563346863,1.0,53.9104270935059,1900.06994628906
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.281056076288223,0.136718511581421,0.0,0.40824830532074,0.251423269510269,0.0,0.0,0.5,0.0,53.310001373291,-0.215733915567398,7.90892601013184,0.0322748608887196,-0.0234279092401266,5.33333349227905,0.0322748608887196,0.0,2.49827718734741,114.029998779297
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0912870913743973,0.0,0.0,0.0,0.097551591694355,0.0,0.0,0.0,0.0,23.7900009155273,-0.0246754568070173,4.35998821258545,0.0,-0.00327045749872923,4.0,0.0,0.0,0.0,24.0100002288818
-InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,1.71428573131561,0.0,0.0,0.666666686534882,0.20918470621109,0.0,0.0,0.0,0.0,0.0,-0.0697282329201698,36.8510131835938,1.94381725788116,0.0697282329201698,3.0,0.0,0.0,0.0,19.0400009155273
-InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.25,0.0,0.0,0.0,0.0673389583826065,0.0,0.0,0.0,0.0,24.0599994659424,-0.0168347395956516,4.71997594833374,0.0,0.0168347395956516,4.0,0.0,0.0,0.0,109.019996643066
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,4.31972551345825,3.20492029190063,0.148728296160698,1.80543994903564,0.378451496362686,1.0,0.193665519356728,25.5196952819824,0.0,66.7600021362305,-0.21822714805603,27.0978755950928,1.69828367233276,-0.0209609065204859,3.02140307426453,2.65164566040039,0.0,47.9851036071777,1129.0400390625
-InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,1.15427267551422,0.661759674549103,0.0320750139653683,0.402368932962418,0.099979281425476,0.0,0.0160375069826841,4.74510288238525,0.0,58.6100006103516,-0.0604820139706135,11.4944448471069,0.257363170385361,-0.00462723290547729,2.28571438789368,0.257582873106003,0.0,8.32892513275146,234.029998779297
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,3.32010507583618,2.44508051872253,0.153896108269691,1.29794895648956,0.167921483516693,1.0,0.218667790293694,17.9952964782715,0.0,40.5400009155273,-0.0559106990695,19.9089260101318,1.22168064117432,0.0136532988399267,2.40000009536743,1.7175041437149,1.0,24.660737991333,783.030029296875
-InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.88746237754822,1.37034583091736,0.020833333954215,0.952529728412628,0.103236570954323,0.0,0.0828964710235596,5.11154460906982,0.0,26.0200004577637,-0.012208541855216,33.4982490539551,0.952288031578064,-0.0425612591207027,1.75,1.34548366069794,0.0,36.1596565246582,106.040000915527
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.88237142562866,0.982852399349213,0.020833333954215,0.942809045314789,0.0189050417393446,0.0,0.0745281279087067,5.65685415267944,0.0,26.0200004577637,-0.00777870789170265,10.3599882125854,1.01162731647491,0.000671955232974142,1.75,0.882540822029114,0.0,6.33237028121948,439.010009765625
-InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.62600493431091,2.02002215385437,0.015625,1.4066948890686,0.229722589254379,2.0,0.0955731347203255,0.0,0.0,34.1399993896484,0.0272514652460814,54.4726943969727,2.38675689697266,-0.122439339756966,2.02040815353394,3.18857359886169,0.0,78.7167434692383,14.0799999237061
-InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,3.97224426269531,2.69823408126831,0.0422115363180637,2.64660596847534,1.06620156764984,3.0,0.0517708286643028,9.80857467651367,0.0,0.0,-0.779549896717072,40.9889869689941,1.22102105617523,-0.703916966915131,7.65052080154419,1.68742859363556,0.0,61.4680061340332,1453.11999511719
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,2.78131771087646,1.40377366542816,0.0,0.856304705142975,0.443036794662476,0.0,0.0,3.61440801620483,0.0,80.9199981689453,-0.026647724211216,101.614059448242,1.00509333610535,0.00106764759402722,3.515625,1.10625565052032,0.0,41.906608581543,397.059997558594
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,3.06816649436951,2.38791012763977,0.153896108269691,1.21787130832672,0.134301453828812,0.0,0.218667790293694,17.9952964782715,0.0,32.5900001525879,-0.0770390778779984,18.1344566345215,1.02373147010803,0.00584734976291656,2.419753074646,1.57566940784454,0.0,21.9965553283691,752.02001953125
-InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,1.76840019226074,0.614792108535767,0.0,0.577350258827209,0.268622517585754,0.0,0.0,2.30940103530884,0.0,9.22999954223633,-0.0949278473854065,25.1999759674072,0.570414543151855,0.155173391103745,4.5,0.546750724315643,0.0,9.90347480773926,328.029998779297
-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%29,2.87000226974487,1.90305685997009,0.115754850208759,1.34810972213745,0.764472544193268,0.0,0.145443856716156,4.27112150192261,1.0,141.300003051758,-0.429035246372223,22.3122978210449,1.15856325626373,-0.234380409121513,2.55999994277954,1.46273601055145,1.0,29.1673641204834,884.090026855469
-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%2C13-14H2,2.39420700073242,1.44647336006165,0.0481125228106976,1.27614235877991,0.153069943189621,0.0,0.073350615799427,15.0080585479736,0.0,92.5,-0.0342711210250854,18.268913269043,0.852615058422089,0.0277267191559076,2.83111119270325,0.868088901042938,0.0,17.660737991333,601.039978027344
-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%29,1.92988407611847,1.28148639202118,0.0277777779847383,1.10517168045044,0.387063324451447,1.0,0.0252291187644005,8.87303447723389,0.0,58.560001373291,-0.155296474695206,18.6833953857422,0.433609813451767,-0.111889742314816,5.77777767181396,0.541820108890533,0.0,19.9886741638184,849.039978027344
-InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,2.17405438423157,1.28828120231628,0.0518340393900871,1.16832792758942,0.167521744966507,0.0,0.0649764463305473,12.8742036819458,0.0,87.2900009155273,-0.058197483420372,17.8544330596924,0.613253593444824,-0.0238990858197212,3.49519896507263,0.60065895318985,0.0,15.7162055969238,660.039978027344
-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,3.85741233825684,2.19124722480774,0.0520833320915699,1.60947573184967,0.523164927959442,0.0,0.152568072080612,12.8930206298828,0.0,18.4599990844727,-0.147959813475609,50.3999519348145,1.91560888290405,-0.067031167447567,2.40000009536743,1.77332270145416,0.0,42.8632583618164,270.059997558594
-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%2920,15.3058862686157,13.9175109863281,3.82886695861816,4.49102544784546,0.650667309761047,1.0,11.9094018936157,0.0,0.0,17.0699996948242,0.113576859235764,98.9020080566406,20.1084079742432,-0.709297060966492,0.449999988079071,44.4492645263672,0.0,258.300506591797,205.110000610352
-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%29,5.6122579574585,3.18227863311768,0.0561312772333622,3.35184407234192,0.661913633346558,2.0,0.0477074943482876,19.7639865875244,0.0,93.0599975585938,-0.331661283969879,36.6468124389648,2.91689682006836,0.00728317257016897,9.29156303405762,2.63524985313416,0.0,41.6530113220215,3497.06005859375
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.18846142292023,0.586787641048431,0.0277777779847383,0.471404522657394,0.0158196594566107,0.0,0.0438152849674225,4.29827976226807,0.0,26.0200004577637,-0.00656501203775406,8.35998821258545,0.429558366537094,-0.00265463534742594,1.48760330677032,0.323895931243896,0.0,2.16618514060974,233.009994506836
-InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,1.93597447872162,1.18255412578583,0.020833333954215,1.18624353408813,0.272572845220566,1.0,0.0696903541684151,5.67623996734619,0.0,63.3199996948242,-0.107843726873398,29.3344326019287,0.948082387447357,-0.0566328763961792,2.25,1.09116661548615,0.0,28.8221950531006,157.050003051758
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.881731867790222,0.464163094758987,0.0277777779847383,0.471404522657394,0.121545106172562,,0.0248451996594667,4.29827976226807,0.0,40.4599990844727,-0.0249763056635857,9.54893779754639,0.206806227564812,0.0249763056635857,1.48760330677032,0.16243277490139,,2.66418385505676,140.020004272461
-InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,1.25118947029114,0.718813240528107,0.0240562614053488,0.993793487548828,0.0961242616176605,2.0,0.0385360643267632,5.85380077362061,0.0,86.1800003051758,0.00465727504342794,13.6289024353027,0.43682649731636,-0.0474402830004692,2.21453285217285,0.44450169801712,0.0,13.2938442230225,214.050003051758
-InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,1.09902834892273,0.652855813503265,0.0320750139653683,0.61237245798111,0.143486276268959,0.0,0.0160375069826841,3.58146524429321,0.0,68.1399993896484,-0.0931023955345154,12.8544330596924,0.165842562913895,0.0442484207451344,3.78698229789734,0.166254609823227,0.0,7.99683284759521,290.040008544922
-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%29,1.77726233005524,1.17343592643738,0.0562950782477856,0.674534440040588,0.320334553718567,1.0,0.0619459673762321,2.62074136734009,2.00685381889343,84.2300033569336,-0.253942877054214,15.9343976974487,0.573776125907898,-0.107535518705845,1.77514791488647,0.745739877223969,1.0,18.3226222991943,328.070007324219
-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%29,3.80561757087708,2.55776834487915,0.0763120427727699,2.07798218727112,0.746505558490753,4.0,0.127887472510338,15.4732446670532,0.534522473812103,,-0.285902768373489,30.7267780303955,1.37897574901581,-0.358891546726227,4.46597480773926,1.73463225364685,0.0,43.2504653930664,921.090026855469
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.682377934455872,0.0707106813788414,0.0,0.288675129413605,0.0238622296601534,0.0,0.0,1.0,0.0,32.5900001525879,0.00603731954470277,7.13445711135864,0.228824555873871,-0.00616778479889035,3.0,0.0707106813788414,0.0,1.33209192752838,166.020004272461
-InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,1.4420211315155,0.943641483783722,0.0277777779847383,0.636082768440247,0.244370818138123,0.0,0.0252291187644005,6.5518536567688,0.0,53.310001373291,-0.117517873644829,13.9089260101318,0.380551904439926,-0.0862112641334534,2.77777767181396,0.477492660284042,0.0,15.6565818786621,397.029998779297
-InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,1.78940272331238,1.17254662513733,0.0456435456871986,0.6910440325737,0.376165568828583,1.0,0.0684653222560883,3.94154000282288,0.0,,-0.267198204994202,12.9089260101318,0.566248655319214,-0.126084014773369,2.5,0.67358535528183,1.0,10.7711162567139,466.029998779297
-InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,1.71044015884399,0.957914292812347,0.0215165745466948,0.70412415266037,0.118569627404213,0.0,0.0259728021919727,6.4474196434021,0.0,75.5400009155273,-0.0509822368621826,17.847728729248,0.626533687114716,0.0150541979819536,2.5,0.567628145217896,0.0,12.8381261825562,331.029998779297
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,2.03517818450928,1.29377436637878,0.0598527938127518,0.61237245798111,0.073395237326622,1.0,0.0423489958047867,10.1704950332642,0.0,41.4599990844727,-0.00834529846906662,16.4944458007812,0.392278760671616,-0.00537424627691507,3.5,0.454688489437103,0.0,14.1627397537231,466.029998779297
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.28393113613129,0.726155757904053,0.0240562614053488,0.760079681873322,0.0605827607214451,0.0,0.0550550147891045,5.85380077362061,0.0,52.0400009155273,-0.0120040671899915,17.4327297210693,0.48582935333252,-0.00937795545905828,1.70414197444916,0.461769163608551,0.0,8.72638034820557,184.029998779297
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,1.0364955663681,0.583597242832184,0.0,0.5,0.0521444082260132,2.0,0.0,2.38110160827637,0.0,34.1399993896484,-0.00174343504477292,10.9089260101318,0.27824130654335,-0.0075646466575563,3.55555558204651,0.297906488180161,0.0,8.494553565979,289.029998779297
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.439337313175201,0.105409257113934,0.0,0.20412415266037,0.277053087949753,0.0,0.0,2.0,0.0,32.7599983215332,-0.100388512015343,6.54893827438354,0.0527046285569668,0.0379717871546745,0.639999985694885,0.0,0.0,0.0,101.019996643066
-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%2C1-4H3,6.93497276306152,5.06989574432373,0.105379417538643,2.3577835559845,0.620561122894287,2.0,0.245634317398071,26.1195201873779,0.0,72.8300018310547,-0.307272553443909,32.8723449707031,2.73944330215454,-0.183417841792107,6.0357141494751,3.91983461380005,0.0,50.8661346435547,3677.05004882812
-InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,1.33128607273102,0.670612394809723,0.015625,1.15470051765442,0.349991887807846,0.0,0.0416649766266346,0.0,0.0,52.0400009155273,-0.00840282440185547,18.7281532287598,0.622966289520264,-0.0930194854736328,1.5625,0.608342826366425,0.0,21.2149410247803,124.059997558594
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.43566012382507,0.70710676908493,0.0,0.0,0.115718580782413,,0.0,5.85380077362061,0.0,68.2799987792969,0.00488941185176373,16.8178520202637,0.0,-0.00685753207653761,2.72108840942383,0.0,,18.0132789611816,205.059997558594
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.348461717367172,0.0,0.0,0.40824830532074,0.00146101729478687,0.0,0.0,1.0,0.0,0.0,-0.000482969044242054,5.0,0.144337564706802,-7.99172357801581e-06,4.0,0.0,0.0,0.0,124.0
-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%29,3.21336913108826,2.22429800033569,0.0561312772333622,1.36557853221893,0.37039378285408,0.0,0.0661011636257172,17.0809097290039,0.0,65.1800003051758,-0.186526447534561,29.98166847229,1.01429498195648,0.172561839222908,3.27662110328674,1.33400309085846,0.0,37.893138885498,709.049987792969
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.02604758739471,0.649519026279449,0.0721687823534012,0.288675129413605,0.126900359988213,0.0,0.0,1.0,0.0,25.7800006866455,-0.0846203714609146,6.71997594833374,0.20412415266037,0.00833440199494362,0.979591846466064,0.216506347060204,0.0,0.0,226.020004272461
-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%2C1H3,3.36460781097412,2.48328709602356,0.10424380004406,0.68014669418335,0.349337607622147,1.0,0.0601851865649223,12.4115562438965,0.0,,-0.201580375432968,18.9089260101318,0.864102184772491,-0.10970252007246,3.48444437980652,1.33257591724396,0.0,27.4318542480469,1097.03002929688
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.21125984191895,0.517270445823669,0.0,1.33502495288849,0.62253075838089,1.0,0.0,1.0,0.0,54.5699996948242,-0.606948912143707,35.1737976074219,0.504617691040039,-0.253500878810883,4.44444465637207,0.386088639497757,0.0,22.2203903198242,179.070007324219
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.93882322311401,1.18412029743195,0.050458237528801,0.70412415266037,0.448450475931168,0.0,0.108646027743816,2.94168281555176,0.0,38.689998626709,-0.232230767607689,122.962066650391,1.12669742107391,0.088327907025814,1.99111115932465,0.96075040102005,0.0,27.2384014129639,351.040008544922
-InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,1.49394929409027,0.856784701347351,0.0340206921100616,0.675528645515442,0.506349146366119,1.0,0.0531596653163433,5.41988611221313,0.0,66.7600021362305,-0.115065477788448,13.0978765487671,0.478354722261429,0.139335572719574,1.99111115932465,0.445083528757095,0.0,8.10283660888672,310.040008544922
-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%29,3.00131630897522,2.04045033454895,0.0497526861727238,1.00236427783966,0.32059434056282,0.0,0.0531877316534519,7.9133334159851,0.0,65.1800003051758,-0.212544590234756,18.268913269043,1.4493944644928,-0.221301794052124,2.07999992370605,2.14442944526672,0.0,30.8710651397705,721.039978027344
-InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.75576961040497,1.0050995349884,0.0320750139653683,1.51036298274994,0.125463396310806,0.0,0.0160375069826841,3.04182171821594,0.0,0.0,-0.0871755108237267,33.1382598876953,1.49315965175629,-0.0006580536137335,2.28571438789368,1.47436606884003,0.0,18.7104244232178,135.029998779297
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.577350258827209,0.0965122357010841,0.0,0.0,0.0,0.0,44.0800018310547,-0.0441818237304688,5.13445711135864,0.0,0.0,,0.0,0.0,0.0,52.0200004577637
-InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.256140977144241,0.0645497217774391,0.0,0.0,0.123426102101803,0.0,0.0,0.0,0.0,58.2799987792969,-0.0285770501941442,6.49444532394409,0.0,0.0199202615767717,4.0,0.0,0.0,1.55346596240997,124.029998779297
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.493239730596542,0.220622062683105,0.0,0.0,0.139346495270729,1.0,0.0,0.0,0.0,17.0699996948242,-0.0563381053507328,7.77446889877319,0.0,-0.0030517578125,6.0,0.0,0.0,3.33209204673767,154.009994506836
-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%2C1H2,10.0797109603882,8.34370040893555,1.21997487545013,2.89746475219727,0.419459044933319,0.0,3.18710446357727,4.0,0.0,12.5299997329712,-0.074646882712841,66.0509872436523,9.88798713684082,-0.0783612951636314,0.79778391122818,17.6573753356934,0.0,115.977783203125,619.070007324219
-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,3.33669304847717,2.30640721321106,0.0555555559694767,1.35512804985046,0.107385769486427,0.0,0.0907718539237976,17.8274536132812,0.0,0.0,-0.049003891646862,48.8510131835938,1.40305531024933,0.0022034936118871,3.75,1.83879125118256,0.0,43.5173721313477,423.040008544922
-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%29,3.76006984710693,2.68220210075378,0.0277777779847383,1.69935870170593,0.399450480937958,3.0,0.0379752777516842,7.83986806869507,0.0,83.0599975585938,-0.253402143716812,28.5856170654297,1.68071365356445,-0.0455352440476418,4.5,2.18480658531189,1.0,36.3268280029297,1102.06005859375
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.333333343267441,0.0,0.0,0.288675129413605,0.174877882003784,0.0,0.0,1.0,0.0,12.5299997329712,-0.0811988413333893,4.77446889877319,0.0,0.0,0.444444447755814,0.0,0.0,0.0,88.0100021362305
-InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,1.53909397125244,0.928285896778107,0.0277777779847383,0.40824830532074,0.153706252574921,0.0,0.0309820845723152,7.00378656387329,0.0,9.22999954223633,-0.0876566246151924,11.7744693756104,0.350732952356339,0.0108065456151962,2.84444451332092,0.374536633491516,0.0,8.33209228515625,419.010009765625
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.617799282073975,0.288675129413605,0.0,0.0,0.0685958787798882,0.0,0.0,0.0,0.0,24.0599994659424,-0.0197550412267447,8.7199764251709,0.0,0.0206244084984064,7.19999980926514,0.0,0.0,4.33237028121948,305.019989013672
-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%2C1-2H3,10.8157520294189,9.58610534667969,0.451509565114975,4.60733795166016,1.00753128528595,4.0,1.11588370800018,9.4207944869995,0.0,230.119995117188,-0.159582078456879,51.293628692627,6.40156602859497,-0.233334645628929,2.84879469871521,11.7946004867554,0.0,163.77799987793,3319.1201171875
-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%29,2.44205474853516,1.28039717674255,0.0277777779847383,1.5618349313736,0.549073815345764,2.0,0.0277777779847383,10.774712562561,0.0,145.240005493164,-0.234708294272423,24.9523086547852,0.690913677215576,0.100199893116951,7.02551031112671,0.537046194076538,0.0,22.6538467407227,845.080017089844
-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%2C1H3,3.59878826141357,2.27206492424011,0.0555555559694767,1.66637456417084,0.443100184202194,1.0,0.0907718539237976,15.5791988372803,0.0,46.5299987792969,-0.200362741947174,38.7489128112793,1.5047060251236,0.107853390276432,3.85484838485718,1.81020605564117,0.0,41.5527610778809,876.049987792969
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,4.38945341110229,2.48529291152954,0.0448895953595638,1.32092034816742,0.142714470624924,0.0,0.147867605090141,12.614465713501,0.0,0.0,-0.0231912191957235,55.5637664794922,2.45212435722351,0.0268668755888939,2.55999994277954,2.89048099517822,0.0,51.1818656921387,257.049987792969
-InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.0,0.0693461298942566,0.0,0.0,0.0,0.0,21.9400005340576,-0.0346730649471283,3.35998797416687,0.0,0.0,0.0,0.0,0.0,0.0,58.0099983215332
-InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.377964466810226,0.0,0.0,0.0,0.0276564415544271,0.0,0.0,0.0,0.0,0.0,-0.0138107100501657,11.7127532958984,0.0,-0.00410375744104385,4.0,0.0,0.0,0.0,52.0099983215332
-InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.290386110544205,0.0,0.0,0.40824830532074,0.191449820995331,1.0,0.0,1.0,0.0,17.0699996948242,-0.0466516055166721,13.4872226715088,0.154303357005119,0.0343277901411057,4.0,0.0,0.0,0.0,61.0200004577637
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.44792556762695,0.95886468887329,0.079056940972805,0.20412415266037,0.0583950057625771,1.0,0.0353553406894207,0.0,1.0,32.6699981689453,-0.0322024784982204,9.49444484710693,0.182246178388596,-0.0211913622915745,1.79999995231628,0.207735031843185,1.0,3.83036923408508,268.029998779297
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.19453144073486,5.42447853088379,1.13841998577118,1.02923774719238,0.229506134986877,0.0,3.33132171630859,0.0,0.0,50.9300003051758,-0.193208903074265,23.8581314086914,5.20491981506348,-0.274789959192276,0.87791496515274,6.78556060791016,3.0,12.0,515.049987792969
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,3.49818754196167,1.88724064826965,0.0555555559694767,2.16528463363647,0.410672515630722,1.0,0.0789166688919067,15.3864774703979,0.0,46.5299987792969,-0.180446445941925,31.0361614227295,1.57439541816711,0.169727668166161,5.0,1.28462183475494,0.0,24.2801055908203,1101.0400390625
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,0.0,-0.0112892696633935,10.7127532958984,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818
-InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0441656224429607,0.0,0.0,0.0,0.0,0.0,-0.01770244166255,10.7127532958984,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.0293095912784338,0.0,0.0,0.0,0.0,0.0,-0.0118375355377793,46.2580909729004,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332
-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%2B1,2.61842560768127,1.76062476634979,0.0887164399027824,1.15082406997681,0.340355277061462,0.0,0.0786565616726875,8.36483192443848,1.0,,-0.151437699794769,20.4033718109131,0.805393815040588,-0.00092504604253918,3.72889423370361,1.00985062122345,1.0,22.5710258483887,817.059997558594
-InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,1.04212951660156,0.670121014118195,0.0277777779847383,0.577350258827209,0.0166525710374117,0.0,0.0438152849674225,5.11154460906982,0.0,26.0200004577637,-0.00609220378100872,8.35998821258545,0.28322646021843,0.00362551980651915,1.79999995231628,0.335636228322983,0.0,3.33237051963806,233.009994506836
-InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.98780071735382,0.0,0.0,0.40824830532074,0.0941488593816757,0.0,0.0,1.0,0.0,0.0,-0.0215894691646099,20.4255065917969,0.524890661239624,0.0210432112216949,4.0,0.0,0.0,0.0,80.0199966430664
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.99590170383453,1.20782077312469,0.0555555559694767,0.98559856414795,0.147786676883698,0.0,0.054755475372076,12.3619976043701,0.0,61.2700004577637,-0.058946006000042,16.4944458007812,0.447398453950882,-0.00412372127175331,3.5,0.456324309110641,0.0,12.9965543746948,574.030029296875
-InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.935655236244202,0.531606316566467,0.0320750139653683,0.20412415266037,0.137378633022308,,0.0185185186564922,3.96540641784668,0.0,17.0699996948242,-0.0562431924045086,8.77446937561035,0.150394827127457,-0.00188819470349699,1.79999995231628,0.14158596098423,,3.66418385505676,140.009994506836
-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%2C1-3H2,9.730149269104,7.54607057571411,0.590085685253143,2.72565174102783,0.390820860862732,0.0,2.27311015129089,2.0800838470459,0.0,0.0,-0.0220521669834852,79.7020263671875,10.8987169265747,-0.167060121893883,1.03198063373566,20.5641345977783,0.0,155.065765380859,423.079986572266
-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%2C2-3H3,0.682377934455872,0.0707106813788414,0.0,0.288675129413605,0.0238622296601534,0.0,0.0,1.0,0.0,32.5900001525879,0.00603731954470277,7.13445711135864,0.228824555873871,-0.00616778479889035,3.0,0.0707106813788414,0.0,1.33209192752838,166.020004272461
-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%29,1.46000862121582,1.08458745479584,0.0144337564706802,0.78147441148758,0.214425042271614,0.0,0.0360260978341103,4.24583578109741,0.0,84.8099975585938,-0.158298835158348,18.6221981048584,0.347735911607742,-0.0777667835354805,2.84444451332092,0.562226474285126,0.0,17.113899230957,331.040008544922
-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%2C1-6H3,6.38438177108765,3.74768924713135,0.0,1.5391491651535,0.549830913543701,1.0,0.0,10.8426628112793,0.0,54.5699996948242,-0.580230355262756,37.748291015625,1.58600425720215,-0.315349072217941,14.6049385070801,1.67810106277466,0.0,50.454418182373,5429.0498046875
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.937087059020996,0.544130742549896,0.0,0.696923434734344,0.273057341575623,1.0,0.0,2.70160007476807,0.0,26.2999992370605,-0.176942571997643,11.5489377975464,0.279811501502991,-0.0329196527600288,7.0,0.282820582389832,0.0,9.66045951843262,439.019989013672
-InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,9.7920207977295,6.67425060272217,0.594636619091034,3.64054441452026,0.346211612224579,0.0,2.39115405082703,0.0,0.0,0.0,-0.0114130768924952,70.9892730712891,13.6429405212402,-0.179445207118988,0.87111109495163,23.1522674560547,0.0,128.642578125,457.070007324219
-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%2C1H2,9.79196166992188,7.46047782897949,0.810432255268097,2.80291223526001,0.342368513345718,0.0,2.47151970863342,3.14734530448914,0.0,0.0,-0.0140093760564923,79.7020263671875,10.2446041107178,-0.0686454325914383,0.998959422111511,17.654426574707,0.0,124.881561279297,370.079986572266
-InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,2.41363930702209,1.79905605316162,0.127724334597588,0.605498850345612,0.0349450334906578,0.0,0.159722223877907,13.1604700088501,0.0,12.8900003433228,-0.0155909238383174,13.3599882125854,0.705341815948486,0.00125647673849016,1.33333337306976,1.06618571281433,0.0,13.3323707580566,420.010009765625
-InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,2.51403856277466,1.70614719390869,0.0561312772333622,0.89516818523407,0.0822494700551033,0.0,0.0777263268828392,13.483832359314,0.0,20.2299995422363,-0.0272793807089329,23.4872226715088,0.725418746471405,-0.00656332075595856,3.22560000419617,0.890861690044403,0.0,18.5676593780518,519.02001953125
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.3852037191391,0.853774070739746,0.0240562614053488,0.6910440325737,0.1712396889925,0.0,0.0477660782635212,5.85380077362061,0.0,35.25,-0.0904800891876221,11.1344566345215,0.464345902204514,0.0512384288012981,1.99111115932465,0.529958724975586,0.0,7.83064794540405,351.019989013672
-InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.450156480073929,0.209353268146515,0.0,0.288675129413605,0.243262007832527,1.0,0.0,0.0,1.0,32.6699981689453,-0.122406773269176,8.49444484710693,0.113807119429111,0.0497656837105751,3.83999991416931,0.093883216381073,1.0,3.33209204673767,154.029998779297
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.82735025882721,0.510310351848602,0.0,0.0,0.168022021651268,0.0,0.0,0.0,0.0,9.22999954223633,-0.0895852074027061,5.77446889877319,0.0,0.0,0.639999985694885,0.0,0.0,0.0,149.009994506836
-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%2C1H3,4.06157636642456,2.87698173522949,0.137000188231468,1.07653844356537,0.333959251642227,2.0,0.149133294820786,18.2539119720459,0.0,40.6199989318848,-0.116292379796505,25.268913269043,1.10123932361603,-0.0513858273625374,3.81944441795349,1.6854362487793,2.0,42.7606887817383,1519.0400390625
-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%29,5.21145153045654,3.4562087059021,0.0661547183990479,4.316565990448,0.606836438179016,5.0,0.158829405903816,18.0072765350342,0.0,166.960006713867,-0.224177345633507,47.3967666625977,2.41072583198547,-0.146365493535995,5.43751811981201,2.79015517234802,0.0,63.9806175231934,1397.10998535156
-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%29,1.61036562919617,1.02552545070648,0.0558150969445705,1.04433107376099,0.41605669260025,1.0,0.0539997443556786,1.31037068367004,1.59054148197174,17.0699996948242,-0.17573007941246,15.9343976974487,0.543313920497894,-0.118189662694931,3.32409977912903,0.594139099121094,1.0,16.5437164306641,573.070007324219
-InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,1.68058359622955,0.937170565128326,0.0277777779847383,0.606493055820465,0.235021412372589,0.0,0.027377737686038,8.42163562774658,0.0,29.4599990844727,-0.123096518218517,13.5489377975464,0.495079547166824,0.0191010106354952,2.77777767181396,0.491834759712219,0.0,10.9962759017944,444.019989013672
-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%29,2.10518312454224,1.30994391441345,0.0277777779847383,1.01474142074585,0.240192621946335,1.0,0.0335307456552982,8.42557334899902,0.0,53.1599998474121,-0.121795050799847,17.8544330596924,0.599646627902985,0.006625821813941,5.26446294784546,0.650233328342438,0.0,19.3254795074463,985.039978027344
-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%2C1-2H3,3.85796165466309,2.53094530105591,0.0548540242016315,0.666666686534882,0.837394177913666,0.0,0.0733043998479843,11.9529457092285,0.0,46.1500015258789,-0.519023835659027,27.8723449707031,0.736499011516571,0.398305952548981,7.42439746856689,1.02304577827454,0.0,30.9851036071777,2473.05004882812
-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%2C1-4H3,5.05840015411377,2.90082335472107,0.0,0.98559856414795,0.536209285259247,2.0,0.0,12.4563493728638,0.0,52.5999984741211,-0.334569275379181,29.0978755950928,1.03025674819946,-0.0349373295903206,15.7526750564575,1.02661406993866,0.0,31.3209190368652,3839.0400390625
-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%2C1-2H3,2.87293410301208,1.71052324771881,0.0481125228106976,1.27614235877991,0.0316393189132214,0.0,0.0999465584754944,15.0080585479736,0.0,52.0400009155273,-0.0131299579516053,16.7199764251709,1.2087961435318,-0.00530712259933352,2.83111119270325,1.19862878322601,0.0,16.3323707580566,849.02001953125
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.453263133764267,0.201184466481209,0.0,0.288675129413605,0.272876739501953,1.0,0.0,1.41421353816986,0.0,26.2999992370605,-0.183973640203476,8.54893779754639,0.0680413842201233,-0.0217447988688946,3.83999991416931,0.0580769516527653,0.0,3.33209204673767,154.020004272461
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.30749583244324,0.681525647640228,0.0277777779847383,0.577350258827209,0.0509229935705662,0.0,0.0629940778017044,5.65685415267944,0.0,0.0,-0.0152897946536541,23.4255065917969,0.436435788869858,-0.00136178592219949,1.79999995231628,0.344206035137177,0.0,5.90347480773926,88.0199966430664
-InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.674667656421661,0.278838753700256,0.0,0.0,0.0258236769586802,0.0,0.0,0.0,0.0,38.0499992370605,-0.00787865929305553,6.71997594833374,0.0,-0.000586941547226161,5.33333349227905,0.0,0.0,2.33237051963806,259.019989013672
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.735937893390656,0.402544885873795,0.0277777779847383,0.20412415266037,0.262317299842834,0.0,0.0124225998297334,2.82842707633972,0.0,33.3699989318848,-0.106095008552074,8.54893779754639,0.133492842316628,0.107042357325554,1.1851851940155,0.126366481184959,0.0,2.66418385505676,127.019996643066
-InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,1.24868333339691,0.759674251079559,0.0,0.20412415266037,0.370013624429703,0.0,0.0,0.0,0.0,63.9300003051758,-0.152977347373962,12.6833953857422,0.335410207509995,0.304942548274994,5.53086423873901,0.387170821428299,1.0,10.9925518035889,486.040008544922
-InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.751585185527802,0.429388910531998,0.0,0.0,0.281933844089508,0.0,0.0,0.0,0.0,9.22999954223633,-0.113645315170288,23.1999759674072,0.0,0.164972424507141,6.0,0.0,0.0,6.90347480773926,154.029998779297
-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%2C1H3,0.193349167704582,0.0,0.0,0.40824830532074,0.259615421295166,0.0,0.0,0.0,0.0,53.310001373291,-0.229266658425331,6.90892601013184,0.0456435456871986,-0.0428490415215492,4.0,0.0,0.0,0.0,61.0299987792969
-InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,1.28942108154297,0.688795149326324,0.0277777779847383,0.788675129413605,0.082793116569519,2.0,0.043919637799263,5.65685415267944,0.0,34.1399993896484,-0.00583294266834855,19.6216793060303,0.408175408840179,-0.00359321758151054,2.28571438789368,0.335099399089813,0.0,9.44629096984863,106.040000915527
-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%29,3.18034100532532,2.31329822540283,0.111510708928108,1.23125290870667,0.301696985960007,0.0,0.0945532098412514,12.3981561660767,0.0,65.1800003051758,-0.235018447041512,21.268913269043,1.21802508831024,-0.0747206136584282,2.49215793609619,1.87801253795624,0.0,37.0965042114258,747.039978027344
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.98952960968018,1.35858237743378,0.0481125228106976,0.743570029735565,0.030766174197197,0.0,0.0796118155121803,11.106315612793,0.0,52.0400009155273,-0.00985705945640802,12.7199764251709,0.681285560131073,0.00240391958504915,1.5625,0.897791862487793,0.0,12.9971113204956,397.019989013672
-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%29,2.49326467514038,1.73439431190491,0.111281804740429,1.03745746612549,0.490651518106461,2.0,0.113859154284,6.06319618225098,0.458566069602966,144.710006713867,-0.26998382806778,27.6655807495117,0.644113481044769,0.266496360301971,3.48444437980652,0.842595636844635,0.0,28.0518188476562,304.089996337891
-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%29,2.9039888381958,2.15783953666687,0.0500000007450581,1.56294882297516,0.753251075744629,2.0,0.0781284347176552,7.64750289916992,0.872871577739716,,-0.441086739301682,23.5378284454346,0.796075522899628,0.321773022413254,5.11999988555908,1.12242066860199,2.0,25.8980331420898,954.080017089844
-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%29,1.58411419391632,1.07918167114258,0.0240562614053488,1.01474142074585,0.29498416185379,0.0,0.0344681032001972,7.18844223022461,0.0,67.8399963378906,-0.144952550530434,16.268913269043,0.435097366571426,0.0125794867053628,3.96000003814697,0.557734251022339,0.0,16.8548202514648,602.039978027344
-InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.05158722400665,0.572996973991394,0.0240562614053488,0.760079681873322,0.09298737347126,0.0,0.0385360643267632,5.85380077362061,0.0,72.2699966430664,-0.0189520716667175,10.4944448471069,0.342518478631973,-0.000209629492019303,1.70414197444916,0.306271016597748,0.0,5.02445030212402,217.029998779297
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.35615253448486,0.885225236415863,0.0580769516527653,0.622008442878723,0.358482718467712,0.0,0.058547168970108,6.89817905426025,0.0,0.0,-0.242228090763092,12.3234071731567,0.343271672725677,-0.0559304244816303,1.24099719524384,0.418364018201828,0.0,7.77074480056763,199.029998779297
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.81702029705048,1.23458707332611,0.0580769516527653,0.537457466125488,0.304060280323029,0.0,0.0647992268204689,8.83114051818848,0.0,18.4599990844727,-0.235097572207451,13.5489377975464,0.457979053258896,0.0111519182100892,1.85950410366058,0.592117011547089,0.0,10.9962759017944,397.019989013672
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,5.09321546554565,3.88431334495544,0.0735306888818741,1.46423423290253,0.229153513908386,2.0,0.0750136449933052,5.85380077362061,0.0,69.3899993896484,-0.0825120359659195,15.0433835983276,1.77220225334167,0.0242553763091564,2.49307489395142,2.76216554641724,0.0,13.519003868103,268.049987792969
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.773521900177,1.20779895782471,0.0518340393900871,0.622008442878723,0.0153828430920839,0.0,0.0737416818737984,10.6178750991821,0.0,26.0200004577637,-0.00503009604290128,11.3599882125854,0.482122391462326,-0.000175877154106274,1.60000002384186,0.609116733074188,0.0,8.33237075805664,331.010009765625
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.3380241394043,0.860139191150665,0.087630569934845,0.333333343267441,0.17878982424736,0.0,0.0826685503125191,6.08555364608765,0.0,12.5299997329712,-0.0882934257388115,9.77446937561035,0.314661234617233,0.000579445681069046,1.27999997138977,0.331264495849609,0.0,5.66418409347534,252.009994506836
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,0.0,0.0,0.0,0.0,-0.0280794370919466,4.50204420089722,0.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818
-InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.8702826499939,1.92223536968231,0.020833333954215,3.44887828826904,0.0542099289596081,0.0,0.050983615219593,5.11154460906982,0.0,20.2299995422363,-0.022729180753231,16.7744693756104,2.54504346847534,-0.00586500903591514,3.25,3.04190325737,0.0,27.3246440887451,1360.01000976562
-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,5.9295802116394,4.77788686752319,0.141901090741158,1.69578456878662,0.261925518512726,2.0,0.263590276241302,39.3146438598633,0.0,34.1399993896484,-0.0587289072573185,27.5489387512207,2.29503870010376,0.00877221021801233,2.29362869262695,3.74004077911377,0.0,59.3209190368652,1375.02001953125
-InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.8014749288559,0.917309939861298,0.0,0.20412415266037,0.0831926763057709,0.0,0.0,3.49413561820984,0.0,20.2299995422363,-0.0340108722448349,9.77446937561035,0.439748793840408,-0.00116552773397416,4.5,0.402236461639404,0.0,6.66418409347534,604.010009765625
-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%29,3.28635025024414,2.38218808174133,0.0984330251812935,1.24098742008209,0.371890097856522,0.0,0.114838227629662,12.2722549438477,1.44224953651428,62.7700004577637,-0.131624102592468,22.2144203186035,1.06407868862152,0.315599501132965,2.97890758514404,1.58063685894012,0.0,36.3504867553711,1064.05004882812
-InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.136718511581421,0.0,0.0,0.40824830532074,0.128116071224213,0.0,0.0,0.0,0.0,82.129997253418,-0.0889514610171318,6.85443305969238,0.0322748608887196,0.00303186709061265,4.0,0.0,0.0,0.0,61.0400009155273
-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%2C5-8H2,2.14869022369385,1.22457730770111,0.0758903026580811,0.81649661064148,0.666455984115601,0.0,0.0782360136508942,10.8086843490601,0.0,43.5200004577637,-0.286281794309616,19.0978755950928,0.33905890583992,0.11322183907032,3.76923084259033,0.359042286872864,0.0,17.1028366088867,784.039978027344
-InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.500542044639587,0.0745356008410454,0.0,0.288675129413605,0.191675037145615,1.0,0.0,0.0,0.0,46.3300018310547,-0.126619562506676,7.49444532394409,0.148442402482033,-0.0129287652671337,3.0,0.0430331490933895,1.0,1.33209192752838,139.029998779297
-InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,4.41410636901855,2.95358514785767,0.0486111119389534,2.9243700504303,0.327840328216553,4.0,0.0879636183381081,12.1917543411255,0.0,111.059997558594,-0.119722232222557,34.7133712768555,2.22471976280212,-0.00402208371087909,3.02958583831787,2.94812321662903,0.0,46.502368927002,747.070007324219
-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,3.8926100730896,2.88878059387207,0.0555555559694767,2.37293410301208,0.181655734777451,0.0,0.095069095492363,15.6241292953491,0.0,0.0,-0.0869998782873154,57.5637664794922,2.37673115730286,0.012772997841239,3.98615908622742,3.64608716964722,0.0,55.3243217468262,499.049987792969
-InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,0.0,0.577350258827209,0.0571735762059689,0.0,0.0,0.0,0.0,0.0,-0.0317894145846367,19.4255065917969,0.0,0.0,,0.0,0.0,0.0,13.0200004577637
-InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,6.72856330871582,3.07140851020813,0.0,1.215451836586,0.478371769189835,0.0,0.0,1.0,0.0,118.25,-0.358653157949448,32.5893135070801,4.25147008895874,-0.154271006584167,4.59183692932129,3.88547134399414,0.0,17.4464111328125,397.070007324219
-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%2C1-2H3,3.50291633605957,2.50871586799622,0.0555555559694767,1.18284916877747,0.112795472145081,0.0,0.0526229776442051,21.1690063476562,0.0,40.4599990844727,-0.0354328788816929,21.5489387512207,1.16005635261536,-0.00503200432285666,4.25,1.74711382389069,0.0,28.6641845703125,1301.02001953125
-InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,1.40083742141724,0.86118358373642,0.0320750139653683,0.20412415266037,0.0290365051478148,0.0,0.0226804614067078,4.44554471969604,0.0,38.0499992370605,-0.00605560187250376,10.7199764251709,0.219416096806526,0.000362507096724585,3.11111116409302,0.255742847919464,0.0,6.4985556602478,394.019989013672
-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%29,2.7032482624054,1.87449431419373,0.114389039576054,1.00306725502014,0.212104231119156,0.0,0.155846387147903,9.65257549285889,0.63245552778244,52.0099983215332,-0.165794491767883,16.4399528503418,1.03717517852783,-0.0541943870484829,1.55555558204651,1.38907468318939,1.0,19.5232849121094,519.039978027344
-InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,0.0,0.0,2.0,0.269426554441452,2.0,0.0,0.0,0.0,82.9800033569336,-0.207490846514702,14.2256288528442,0.0,0.0,,0.0,0.0,0.0,16.0499992370605
-InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,1.10311305522919,0.509152948856354,0.0,0.288675129413605,0.242558270692825,1.0,0.0,0.0,1.0,32.6699981689453,-0.122599929571152,11.4944448471069,0.113807119429111,0.0491257235407829,7.0,0.0743570029735565,1.0,6.66446256637573,439.029998779297
-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%29,4.06349086761475,2.74918270111084,0.0,2.64185523986816,0.726246118545532,1.0,0.0,12.0357456207275,0.0,176.740005493164,-0.387932687997818,35.2578048706055,1.31039571762085,0.364743918180466,15.462381362915,1.58059680461884,0.0,49.3116989135742,3619.10009765625
-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,3.71812534332275,2.65753102302551,0.0555555559694767,1.35512804985046,0.148104220628738,0.0,0.095069095492363,17.8274536132812,0.0,0.0,-0.0611044876277447,48.8510131835938,1.6759979724884,0.010689465329051,3.75,2.2754955291748,0.0,43.5173721313477,535.039978027344
-InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,4.25868463516235,2.78280520439148,0.0555555559694767,2.65470051765442,0.276212781667709,,0.0907718539237976,12.3619976043701,0.0,20.2299995422363,-0.0928479954600334,59.3382377624512,3.2610764503479,0.0800458118319511,3.27662110328674,4.27517080307007,0.0,60.6526908874512,520.059997558594
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.643270075321198,0.199653878808022,0.0,0.879652798175812,0.157858401536942,3.0,0.0,0.0,2.37841415405273,102.690002441406,-0.0916610360145569,14.1233472824097,0.265360414981842,-0.145895257592201,4.48000001907349,0.147634759545326,1.0,11.8469696044922,106.080001831055
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,4.38994264602661,2.9847207069397,0.102622978389263,1.22850155830383,0.433755367994308,1.0,0.0958543494343758,13.3651676177979,0.63245552778244,51.3800010681152,-0.216624513268471,27.3564777374268,1.15266513824463,0.0597036592662334,5.7619047164917,1.40609633922577,2.0,28.5751724243164,1752.05004882812
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,3.11265015602112,2.41198134422302,0.136147990822792,0.969088971614838,0.0798927396535873,0.0,0.220315843820572,16.0852966308594,0.0,,-0.0383247584104538,16.7199764251709,1.10366296768188,0.00149461149703711,1.76454293727875,1.78581929206848,0.0,23.6647415161133,784.02001953125
-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%29,1.92536985874176,1.20938873291016,0.0621898733079433,2.4018611907959,0.675445020198822,3.0,0.0674257501959801,2.94168281555176,0.81649661064148,,-0.517523109912872,27.3771915435791,0.720089793205261,0.208081766963005,4.42361116409302,0.86339420080185,0.0,23.6017208099365,489.100006103516
-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%29,4.77017259597778,3.36330151557922,0.0709505453705788,2.27563285827637,0.726965606212616,2.0,0.132178902626038,17.8811626434326,0.0,116.419998168945,-0.352679580450058,40.719554901123,1.79032766819,-0.0242920722812414,5.38903045654297,2.40507578849792,0.0,62.662036895752,1548.07995605469
-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%2C1-4H3,3.33365607261658,2.01282811164856,0.0277777779847383,2.29183745384216,0.528229415416718,1.0,0.0252291187644005,7.09485530853271,0.0,63.9700012207031,-0.349520891904831,37.9383811950684,1.62727224826813,0.0938657894730568,7.70511293411255,1.62129259109497,0.0,35.0936393737793,1516.06005859375
-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%29,0.597033798694611,0.0577350258827209,0.0,0.288675129413605,0.532035827636719,2.0,0.0,4.65844440460205,2.17434787750244,32.6699981689453,-0.372045367956161,29.1966075897217,0.199156388640404,-0.0619625598192215,2.74122548103333,0.0577350258827209,1.0,39.8300857543945,814.099975585938
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.03527474403381,0.589121699333191,0.0320750139653683,0.20412415266037,0.0,0.0,0.0185185186564922,3.96540641784668,0.0,0.0,0.0,8.0,0.179152488708496,0.0,1.79999995231628,0.174792468547821,0.0,3.0,200.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.577350258827209,0.087612047791481,2.0,0.0,0.0,0.0,34.1399993896484,-0.00135040213353932,5.90892601013184,0.0,0.0,,0.0,0.0,0.0,24.0300006866455
-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%29,2.43306875228882,1.69454097747803,0.107108667492867,1.03745746612549,0.50411731004715,2.0,0.114507332444191,6.43187379837036,0.338061690330505,132.679992675781,-0.326386094093323,26.3055934906006,0.638012588024139,0.015651723369956,3.02972650527954,0.831232190132141,0.0,27.6612510681152,244.080001831055
-InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.20412415266037,0.0,0.0,0.0,0.0258971359580755,0.0,0.0,0.0,0.0,38.0499992370605,-0.0077446112409234,4.71997594833374,0.0,-0.000451017724117264,4.0,0.0,0.0,0.0,109.019996643066
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.3642612695694,0.679777145385742,0.0240562614053488,0.760079681873322,0.0609119385480881,0.0,0.0550550147891045,5.85380077362061,0.0,52.0400009155273,-0.0117154391482472,17.4327297210693,0.571411728858948,-0.00374627718701959,1.70414197444916,0.458181768655777,0.0,6.64409589767456,184.029998779297
-InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,1.495081782341,0.941751778125763,0.0,0.20412415266037,0.694509625434875,0.0,0.0,2.80488777160645,0.0,27.6900005340576,-0.488427400588989,37.4616661071777,0.179558381438255,0.230953961610794,7.43801641464233,0.250215739011765,0.0,20.9097862243652,352.059997558594
-InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,1.31430613994598,0.773613035678864,0.0277777779847383,0.901047587394714,0.139927044510841,0.0,0.0416666679084301,6.29469060897827,0.0,56.1100006103516,-0.117422834038734,12.4944448471069,0.358292639255524,-0.00768641661852598,3.26530623435974,0.347525507211685,0.0,9.16273975372314,331.029998779297
-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%2C1H3,2.25419449806213,1.37216150760651,0.0561312772333622,0.810617208480835,0.239372387528419,0.0,0.0488124862313271,9.66111278533936,0.0,59.9700012207031,-0.0838342383503914,18.8544330596924,0.519709348678589,-0.00147466454654932,4.0,0.570058226585388,0.0,18.2150402069092,689.039978027344
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.462910056114197,0.262445330619812,0.0,0.0,0.28129854798317,0.0,0.0,0.0,0.0,9.22999954223633,-0.241093024611473,21.1999759674072,0.0,-0.0687064453959465,4.0,0.0,0.0,8.71275329589844,44.0299987792969
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.07360363006592,0.586622178554535,0.0248451996594667,0.402368932962418,0.230345711112022,1.0,0.0124225998297334,4.29827976226807,0.0,68.0100021362305,-0.109142914414406,11.8544330596924,0.260300755500793,0.0307378731667995,2.28571438789368,0.250304788351059,0.0,8.49511051177979,199.039993286133
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,4.7902660369873,3.34842014312744,0.0919278040528297,1.35956633090973,0.246040821075439,0.0,0.0573041327297688,29.4478054046631,0.0,12.4700002670288,-0.140002518892288,29.1344566345215,1.40484130382538,0.134300261735916,6.76000022888184,1.96607422828674,1.0,44.1624603271484,2725.02001953125
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.89285707473755,0.0,0.0,2.5,0.292480915784836,0.0,0.0,0.0,0.0,0.0,-0.109680347144604,54.2765197753906,6.56038331985474,0.109680347144604,2.22222232818604,2.47959184646606,0.0,0.0,7.05999994277954
-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%29,2.77505731582642,1.85767018795013,0.106834717094898,1.03745746612549,0.174915611743927,2.0,0.114541046321392,9.28654956817627,0.288675129413605,125.0,-0.098772220313549,25.1166439056396,0.784009456634521,-0.0191033855080605,3.02972650527954,0.959335803985596,0.0,22.6650505065918,601.070007324219
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,2.50690865516663,1.50863575935364,0.0481125228106976,1.27614235877991,0.0679397881031036,0.0,0.0796118155121803,15.0080585479736,0.0,104.080001831055,-0.0140925543382764,17.4399528503418,0.936467051506042,0.0145832905545831,2.83111119270325,0.945904433727264,0.0,16.9971122741699,721.039978027344
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.577350258827209,0.129209727048874,0.0,0.0,0.0,0.0,0.0,-0.09635528922081,62.6835975646973,0.0,0.0,,0.0,0.0,0.0,4.03000020980835
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.28186655044556,0.780607521533966,0.0277777779847383,0.636082768440247,0.21725906431675,2.0,0.0237628296017647,4.29827976226807,0.0,43.3699989318848,-0.0755610838532448,13.6833953857422,0.347062289714813,-0.027259599417448,2.21453285217285,0.409329682588577,0.0,14.5417680740356,214.039993286133
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.13892531394958,0.666426181793213,0.0277777779847383,0.402368932962418,0.170042678713799,0.0,0.027377737686038,4.29827976226807,0.0,35.25,-0.089079923927784,10.1344566345215,0.291233360767365,0.0456021428108215,1.70414197444916,0.317625373601913,0.0,5.66446256637573,252.020004272461
-InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,1.29851746559143,0.709029912948608,0.0277777779847383,0.70412415266037,0.209689497947693,1.0,0.0277777779847383,7.06555128097534,0.0,75.3499984741211,-0.110353417694569,13.2689142227173,0.364555716514587,0.00728851510211825,2.5,0.320082038640976,0.0,9.82692337036133,251.039993286133
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,2.0,0.175556600093842,0.0,0.0,0.0,0.0,0.0,-0.140445277094841,35.8510131835938,0.0,0.0,,0.0,0.0,0.0,4.03999996185303
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.744016945362091,0.439826399087906,0.0416666679084301,0.0,0.363465756177902,0.0,0.0,0.0,0.0,18.4599990844727,-0.181732878088951,7.54893827438354,0.0,0.181732878088951,1.33333337306976,0.0,0.0,0.0,166.020004272461
-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%2C1H3,3.8482723236084,2.60223650932312,0.020833333954215,1.60959541797638,0.50238025188446,2.0,0.0410786978900433,19.1938896179199,0.0,,-0.221480742096901,26.8723449707031,0.95694124698639,-0.0251564923673868,6.09418296813965,1.20248794555664,0.0,43.0879402160645,1610.05004882812
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.98888921737671,1.7744802236557,0.0481125228106976,1.27614235877991,0.0893483683466911,0.0,0.106388509273529,15.0080585479736,0.0,52.0400009155273,-0.0188184101134539,32.1454849243164,1.29506874084473,0.0187403708696365,2.83111119270325,1.27869057655334,0.0,24.1393203735352,489.040008544922
-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%29,4.12279510498047,3.3086109161377,0.20159113407135,1.09929239749908,0.229020684957504,0.0,0.365496009588242,9.28120708465576,1.0,53.7000007629395,-0.166849657893181,16.4399528503418,1.55711317062378,-0.0502743944525719,1.6457142829895,2.4375958442688,1.0,19.3570995330811,1159.0400390625
-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,4.60851097106934,3.50982856750488,0.118055552244186,1.21099770069122,0.0,0.0,0.20096743106842,33.9523429870605,0.0,0.0,0.0,22.0,1.53096485137939,0.0,2.42346930503845,2.2973108291626,0.0,34.0,1138.0
-InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.577350258827209,0.113729648292065,0.0,0.0,0.0,0.0,0.0,-0.084744393825531,98.2289352416992,0.0,0.0,,0.0,0.0,0.0,4.03000020980835
-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,3.02830338478088,2.20604062080383,0.0637375190854073,1.35069239139557,0.366812855005264,2.0,0.116054050624371,16.0331611633301,0.0,74.5999984741211,-0.0878835543990135,21.0978755950928,1.15068924427032,-0.104478187859058,1.98347103595734,1.68299055099487,0.0,38.8624114990234,478.040008544922
-InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.169946223497391,0.0596284791827202,0.0,0.0,0.233150854706764,0.0,0.0,0.0,0.0,65.1800003051758,-0.140805423259735,8.26891422271729,0.0,0.114162385463715,5.33333349227905,0.0,0.0,2.66418385505676,51.0400009155273
-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%2C1-4H3,3.34475517272949,2.01914501190186,0.0555555559694767,1.52578341960907,0.196440890431404,0.0,0.0526229776442051,15.6241292953491,0.0,30.3299999237061,-0.121314816176891,21.079963684082,1.4901270866394,0.0107605876401067,4.25,1.38528668880463,2.0,24.9971122741699,1384.03002929688
-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%29,1.43862783908844,0.970399975776672,0.0277777779847383,0.81649661064148,0.27417328953743,0.0,0.0237628296017647,6.74402570724487,0.0,41.8199996948242,-0.143512085080147,14.9089260101318,0.300014048814774,-0.00526176439598203,4.15224933624268,0.388213247060776,0.0,13.1624612808228,520.030029296875
-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%29,3.45891118049622,2.86462330818176,0.163430035114288,1.10490465164185,0.134582966566086,0.0,0.286269396543503,10.8581981658936,0.0,,-0.0549320131540298,16.079963684082,1.37471485137939,-0.0541762560606003,1.6457142829895,2.31747794151306,0.0,21.7170867919922,814.030029296875
-InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.61719936132431,0.310903519392014,0.0,0.288675129413605,0.191603675484657,1.0,0.0,0.0,0.0,46.3300018310547,-0.126738503575325,8.49444484710693,0.117568746209145,-0.013542870990932,3.83999991416931,0.104964628815651,1.0,3.49827718734741,214.029998779297
-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%29,1.82003450393677,1.13094091415405,0.0665981099009514,1.1969233751297,0.384612798690796,2.0,0.0508730337023735,6.47436809539795,0.28571429848671,116.099998474121,-0.223581165075302,20.5378284454346,0.427911877632141,0.0737346485257149,3.49519896507263,0.467215806245804,0.0,16.6572933197021,385.079986572266
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.12198138237,0.588768482208252,0.0277777779847383,0.577350258827209,0.0410009883344173,,0.0475345477461815,5.65685415267944,0.0,26.0200004577637,-0.0123502882197499,16.0727424621582,0.329329013824463,-0.0010634494246915,1.79999995231628,0.259733587503433,,4.11792278289795,140.020004272461
-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%29,3.54459095001221,2.42661547660828,0.0486111119389534,2.55978560447693,0.647244513034821,3.0,0.0764097943902016,11.0896501541138,0.0,131.009994506836,-0.251453310251236,39.4328269958496,1.59498012065887,-0.0321527756750584,4.48753452301025,2.07565832138062,0.0,50.9665107727051,669.090026855469
-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%29,2.57810139656067,1.63689124584198,0.0518340393900871,1.50754058361053,0.322217762470245,1.0,0.0709469616413116,12.8350505828857,0.0,74.0500030517578,-0.109046876430511,22.6289024353027,0.708948850631714,0.0260024257004261,5.37890625,0.785671353340149,0.0,23.8792247772217,916.049987792969
-InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,1.12059366703033,0.658139884471893,0.0320750139653683,0.61237245798111,0.113381020724773,0.0,0.0160375069826841,3.58146524429321,0.0,44.6199989318848,-0.0412385948002338,12.4944448471069,0.183492839336395,0.0172431971877813,3.78698229789734,0.170000374317169,0.0,7.83064794540405,331.029998779297
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.701189160346985,0.377964466810226,0.0,0.0,0.0981695801019669,0.0,0.0,0.0,0.0,0.0,-0.0503204874694347,21.4255065917969,0.0,0.0264205373823643,5.33333349227905,0.0,0.0,5.90347480773926,91.0199966430664
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.967012107372284,0.549710214138031,0.0320750139653683,0.5,0.0571355521678925,,0.0143443830311298,3.04182171821594,0.0,34.1399993896484,0.000768145197071135,10.9089260101318,0.189957499504089,-0.0120759401470423,2.0,0.16965363919735,,6.49455308914185,124.029998779297
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.77611458301544,1.35156226158142,0.020833333954215,0.952529728412628,0.150273352861404,,0.0801852867007256,5.11154460906982,0.0,20.2299995422363,-0.0175785459578037,33.9127311706543,0.854016959667206,-0.0263081453740597,1.75,1.26715743541718,,36.3255653381348,79.0400009155273
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.28571426868439,0.0,0.0,0.666666686534882,0.134521722793579,0.0,0.0,0.0,0.0,0.0,-0.0448405742645264,36.8510131835938,1.4578629732132,0.0448405742645264,3.0,0.0,0.0,0.0,5.03999996185303
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,2.0,0.0706992447376251,0.0,0.0,0.0,0.0,20.2299995422363,-0.0160443913191557,5.77446889877319,0.0,0.0,,0.0,0.0,0.0,176.009994506836
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.6277871131897,1.9515814781189,0.363080412149429,2.87827062606812,0.428459763526917,1.0,0.332137167453766,8.66465663909912,0.0,46.5299987792969,-0.172083809971809,35.7489128112793,2.33361291885376,0.15294186770916,3.32179927825928,2.13516902923584,0.0,28.8032245635986,783.049987792969
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.569235920906067,0.0833333358168602,0.0,0.288675129413605,0.279180258512497,1.0,0.0,1.41421353816986,0.0,26.2999992370605,-0.147235631942749,6.54893827438354,0.0833333358168602,-0.0431030578911304,0.444444447755814,0.0,0.0,0.0,61.0200004577637
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,5.30238199234009,4.19048261642456,0.58327841758728,2.37026929855347,0.850003778934479,2.0,0.980404198169708,6.89236164093018,0.333333343267441,59.939998626709,-0.452351659536362,29.3122978210449,2.75357437133789,0.0280036497861147,2.19809699058533,4.53292608261108,1.0,56.5798225402832,1473.08996582031
-InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,3.46485090255737,2.50234699249268,0.0,1.30215513706207,0.270436882972717,1.0,0.0,2.78708958625793,0.0,45.6100006103516,-0.176664143800735,37.6877174377441,1.73027491569519,-0.0442922785878181,5.5844874382019,2.7196581363678,1.0,36.3380279541016,751.049987792969
-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%29,4.48858690261841,3.10524916648865,0.0535190440714359,1.69999074935913,0.461895674467087,1.0,0.141539007425308,10.0409135818481,0.0,99.0199966430664,-0.270260214805603,37.469409942627,1.56612730026245,-0.148052766919136,5.28979587554932,2.05324554443359,0.0,42.5695838928223,1180.06994628906
-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%2C1-3H3,3.40756368637085,2.13865041732788,0.0569202154874802,1.3896895647049,0.346744775772095,0.0,0.0284601077437401,8.09352588653564,0.16666667163372,,-0.188120171427727,21.4944458007812,1.46302545070648,0.245501697063446,4.4963264465332,1.75660884380341,1.0,30.6572933197021,1469.03002929688
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.18570220470428,0.635264992713928,0.0248451996594667,0.20412415266037,0.128436282277107,0.0,0.0175682101398706,3.49413561820984,0.0,,-0.0649667978286743,16.0727424621582,0.254376620054245,-0.046887319535017,1.79999995231628,0.237054884433746,0.0,7.39401006698608,140.020004272461
-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%29,2.06448912620544,1.3185099363327,0.0748838111758232,0.992799282073975,0.306486457586288,2.0,0.0663094148039818,2.22550916671753,0.721124768257141,131.570007324219,-0.209602192044258,23.89111328125,0.62237012386322,-0.178969472646713,3.96000003814697,0.679357886314392,0.0,22.2126979827881,347.079986572266
-InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,1.726802110672,1.10784435272217,0.020833333954215,0.952529728412628,0.0922358259558678,0.0,0.0713018178939819,5.11154460906982,0.0,52.0400009155273,-0.0105817737057805,26.1454830169678,0.859530866146088,-0.0334263518452644,1.75,1.07965326309204,0.0,23.8331432342529,166.039993286133
-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%2C17H2,2.60123014450073,1.63279724121094,0.0598527938127518,0.811611413955688,0.295175641775131,1.0,0.0484449155628681,12.5101585388184,0.0,52.3199996948242,-0.192517504096031,20.9089260101318,0.562836349010468,-0.101462237536907,5.11999988555908,0.646886765956879,0.0,22.2656688690186,883.030029296875
-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%2C4-5H2,3.05057907104492,2.39064002037048,0.148308381438255,1.04994332790375,0.0651353448629379,2.0,0.219811335206032,15.7143325805664,0.0,45.8199996948242,0.00671140290796757,16.9089260101318,1.08164691925049,-0.0147821689024568,1.55555558204651,1.71307837963104,0.0,23.4911079406738,466.029998779297
-InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,8.24663734436035,4.28214693069458,0.120451420545578,1.53326976299286,0.716129004955292,1.0,0.159559890627861,0.81649661064148,1.0,,-0.558658480644226,43.8515243530273,4.84628915786743,-0.377963572740555,3.76923084259033,4.73431158065796,1.0,33.4333229064941,601.099975585938
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.01163721084595,2.02431726455688,0.0555555559694767,0.98559856414795,0.0403576269745827,0.0,0.100116394460201,12.3619976043701,0.0,77.3399963378906,-0.0137823885306716,21.847728729248,0.897750914096832,-0.00263429433107376,3.5,1.01845073699951,0.0,15.6719408035278,574.030029296875
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.61653876304626,1.3947879076004,0.0,0.926776707172394,0.550389409065247,1.0,0.0,0.0,0.0,54.5699996948242,-0.579319775104523,25.7482891082764,0.290619105100632,-0.310027956962585,9.67901229858398,0.3820461332798,0.0,26.721622467041,1577.05004882812
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.79486393928528,1.22033607959747,0.0532932952046394,0.622008442878723,0.244870468974113,1.0,0.0708615332841873,8.44211196899414,0.0,44.4799995422363,-0.141916289925575,12.5489377975464,0.441986858844757,-0.0294161457568407,1.60000002384186,0.569400668144226,0.0,8.99627590179443,290.019989013672
-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%29,1.4178307056427,0.811644434928894,0.0240562614053488,1.08377695083618,0.318831235170364,1.0,0.0354054644703865,9.3907413482666,0.0,77.7600021362305,-0.13157656788826,16.0978755950928,0.391465961933136,0.0268169119954109,3.70370364189148,0.371276557445526,0.0,11.6604595184326,285.040008544922
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.956023514270782,0.597213566303253,0.0750000029802322,0.288675129413605,0.155081227421761,0.0,0.0,1.0,0.0,63.189998626709,-0.111370421946049,12.847728729248,0.212132036685944,-0.00447946460917592,0.979591846466064,0.224999994039536,0.0,0.0,114.029998779297
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.628162145614624,0.33919283747673,0.0166666675359011,0.577350258827209,0.276294201612473,0.0,0.01490711979568,2.14913988113403,0.0,66.2399978637695,-0.232659354805946,10.2689142227173,0.110381416976452,-0.158524662256241,1.79999995231628,0.108120687305927,0.0,4.66002702713013,88.0400009155273
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.73803389072418,1.19118571281433,0.020833333954215,0.952529728412628,0.0178787317126989,0.0,0.0745281279087067,5.11154460906982,0.0,26.0200004577637,-0.00826219841837883,10.3599882125854,0.849679350852966,-0.00885003712028265,1.75,1.12373566627502,0.0,7.16618537902832,439.010009765625
-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%2C1-2H3,2.82867765426636,1.76278209686279,0.0518340393900871,1.03025674819946,0.316135227680206,0.0,0.0656057596206665,15.9827899932861,0.0,44.4799995422363,-0.174412310123444,20.9089260101318,0.752023577690125,-0.00545046851038933,4.5,0.850901424884796,0.0,21.4945526123047,1027.03002929688
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,3.35151839256287,2.3164176940918,0.0642361119389534,1.33241188526154,0.26698899269104,2.0,0.129106134176254,15.9953508377075,0.0,60.1599998474121,-0.0760945007205009,19.9089260101318,1.38155233860016,-0.0419346615672112,1.98347103595734,1.8607474565506,0.0,34.3729400634766,655.030029296875
-InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.727501928806305,0.0,0.0,1.65470051765442,0.377061873674393,1.0,0.0,0.0,0.0,37.2999992370605,-0.128912687301636,31.687198638916,0.9801744222641,0.127018436789513,2.66666674613953,0.311786562204361,0.0,0.0,7.05000019073486
-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%2C21-22H2,3.57229280471802,2.43646693229675,0.0833333358168602,1.47713649272919,0.0644989758729935,0.0,0.087630569934845,27.5189113616943,0.0,75.8899993896484,-0.0209264773875475,23.079963684082,1.07362878322601,-0.000790099904406816,4.30839014053345,1.43117260932922,0.0,30.498556137085,1219.03002929688
-InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,7.59232664108276,6.30407047271729,0.367199093103409,2.3372950553894,0.214740142226219,1.0,0.756417214870453,21.3989067077637,0.0,37.2999992370605,-0.0558813326060772,23.5489387512207,4.51252222061157,0.00350976292975247,2.11111116409302,7.44281673431396,0.0,37.328369140625,2139.02001953125
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,8.55436515808105,5.8026647567749,0.147771224379539,5.53934621810913,0.799734055995941,5.0,0.211281001567841,39.8838005065918,0.0,294.459991455078,-0.212200790643692,72.9166793823242,3.23224592208862,-0.193650022149086,10.5024003982544,4.06293201446533,0.0,117.219635009766,4404.18017578125
-InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.394337564706802,0.144337564706802,0.0,0.0,0.0258238483220339,0.0,0.0,0.0,0.0,38.0499992370605,-0.00787768792361021,5.71997594833374,0.0,-0.000597664329688996,4.0,0.0,0.0,1.16618525981903,176.020004272461
-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%29,4.34638118743896,2.77875185012817,0.0766792371869087,2.51230525970459,0.638088941574097,4.0,0.0830052196979523,16.0254917144775,0.0,,-0.274603754281998,39.4400520324707,1.46677803993225,-0.258172333240509,6.49750089645386,1.64263105392456,0.0,50.1462745666504,1180.09997558594
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.96140730381012,1.23318195343018,0.0580769516527653,0.735702276229858,0.38530245423317,0.0,0.061677772551775,9.72190475463867,0.0,38.689998626709,-0.269063860177994,15.3234071731567,0.603998422622681,0.0217187218368053,1.91999995708466,0.697288453578949,0.0,13.6604595184326,420.029998779297
-InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,2.02333879470825,1.1988707780838,0.0277777779847383,0.40824830532074,0.456876963376999,0.0,0.039283711463213,7.88308000564575,0.0,18.4599990844727,-0.359446406364441,30.9744453430176,0.368390560150146,-0.0369979292154312,4.88888883590698,0.393802672624588,0.0,17.2318420410156,494.040008544922
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.654653668403625,0.0,0.0,0.40824830532074,0.0280767232179642,0.0,0.0,1.0,0.0,0.0,-0.0164020527154207,12.7127532958984,0.327326834201813,-0.00710728205740452,4.0,0.0,0.0,0.0,101.01000213623
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.92857146263123,0.0,0.0,0.0,0.0663592517375946,0.0,0.0,0.0,0.0,0.0,-0.0165898129343987,90.5161819458008,0.0,0.0165898129343987,4.0,0.0,0.0,0.0,37.0200004577637
-InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.924667656421661,0.477062076330185,0.0,0.0,0.0258236769586802,0.0,0.0,0.0,0.0,38.0499992370605,-0.00787866022437811,7.71997594833374,0.0,-0.000586994865443558,6.0,0.0,0.0,3.33237051963806,358.019989013672
-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%2Fh1-5H3,3.19214963912964,2.43341207504272,0.015625,3.18048405647278,0.168144136667252,6.0,0.0600256361067295,0.0,0.0,102.419998168945,0.00171384727582335,26.7267780303955,2.22545623779297,0.0405692979693413,3.67346930503845,3.36472344398499,0.0,58.5458374023438,876.090026855469
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.666666686534882,0.38490018248558,0.0370370373129845,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,1.33333337306976,0.0,,0.0,114.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,5.8567099571228,3.38137316703796,0.0370370373129845,1.15470051765442,0.298728197813034,0.0,0.251976311206818,0.0,0.0,0.0,3.46944695195361e-18,58.2765197753906,4.48108768463135,-0.0746820494532585,1.5625,6.42127370834351,0.0,69.986946105957,192.059997558594
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,0.0,0.0,0.156959161162376,1.0,0.0,0.0,0.0,17.0699996948242,-0.0784795805811882,2.77446913719177,0.0,0.0,0.0,0.0,0.0,0.0,7.01000022888184
-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%2C1-2H3,5.09444665908813,3.43199157714844,0.0580769516527653,1.00886201858521,0.386446088552475,1.0,0.0647992268204689,11.2608127593994,0.0,54.7400016784668,-0.231090471148491,30.4511604309082,1.37870669364929,-0.000599027262069285,6.20408153533936,1.54764199256897,0.0,29.6698150634766,2139.0400390625
-InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,2.04558372497559,1.3776113986969,0.0598527938127518,0.538451671600342,0.0153520172461867,0.0,0.0459639020264149,11.3998241424561,0.0,26.0200004577637,-0.00508630322292447,13.3599882125854,0.53222930431366,-0.000261752778897062,2.26843094825745,0.707068979740143,0.0,13.498556137085,469.010009765625
-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%29,7.32613372802734,4.81914091110229,0.230946183204651,2.69691157341003,1.16181898117065,1.0,0.307199597358704,25.1398105621338,0.907166600227356,191.130004882812,-0.47065606713295,60.6467323303223,3.1832914352417,0.440170526504517,8.28341865539551,3.98633313179016,1.0,97.2655029296875,3635.13989257812
-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%29,2.74217414855957,1.9956511259079,0.159856364130974,1.12200844287872,0.354995012283325,2.0,0.137766435742378,5.69378614425659,0.200000002980232,,-0.179683208465576,23.5311241149902,0.765248000621796,0.132507562637329,2.34319519996643,1.03887152671814,0.0,20.5513858795166,302.070007324219
-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%2C1-5H3,10.4827661514282,8.28645133972168,0.341478914022446,5.11469078063965,0.507839798927307,1.0,0.815297961235046,22.0230903625488,0.0,118.220001220703,-0.124755285680294,37.6468124389648,7.30545854568481,0.0957601815462112,4.08163261413574,11.6532392501831,0.0,70.977653503418,5344.06005859375
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,3.33383083343506,2.06583952903748,0.0555555559694767,2.08073353767395,0.454747587442398,1.0,0.0706150457262993,14.4015293121338,0.0,35.5299987792969,-0.245654344558716,31.0361614227295,1.43263149261475,0.163060948252678,4.73338222503662,1.59116077423096,0.0,28.2801055908203,1101.0400390625
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,4.0,0.0,0.0,0.0,69.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.45024061203003,2.50855207443237,0.0642361119389534,1.58440625667572,0.309093177318573,4.0,0.12639494240284,15.9953508377075,0.0,68.2799987792969,-0.0666496306657791,23.4578647613525,1.39562058448792,-0.0187786258757114,2.390625,2.01969695091248,0.0,45.0296783447266,581.049987792969
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.65868926048279,1.13290584087372,0.0555555559694767,0.333333343267441,0.0,0.0,0.0641500279307365,8.59655952453613,0.0,0.0,0.0,10.0,0.38490018248558,0.0,1.38271605968475,0.5,0.0,6.0,271.0
-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%2C1-4H3,7.8988299369812,6.18051719665527,0.980714797973633,3.89808940887451,0.544784069061279,1.0,1.66323065757751,11.5696105957031,0.0,118.220001220703,-0.104785472154617,30.6468143463135,5.80818510055542,0.0356549620628357,1.97025585174561,8.88332939147949,0.0,69.8549652099609,2599.06005859375
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,1.5977611541748,0.834212124347687,0.0,0.288675129413605,0.053813599050045,0.0,0.0,0.0,0.0,29.2600002288818,-0.0235660187900066,10.7199764251709,0.182574182748795,0.0014878319343552,7.0,0.193649172782898,1.0,7.66474103927612,751.02001953125
-InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.166267320513725,0.0,0.0,0.40824830532074,0.195165738463402,1.0,0.0,0.0,0.0,46.3300018310547,-0.13063557446003,6.49444532394409,0.0608580633997917,-0.023993007838726,4.0,0.0,1.0,0.0,80.0299987792969
-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%29,2.52325201034546,1.60636961460114,0.0737416818737984,0.89516818523407,0.208152368664742,0.0,0.0778678804636002,7.89757919311523,0.0,,-0.0563267841935158,17.7999401092529,0.627356469631195,-0.0144907310605049,3.76923084259033,0.695948123931885,0.0,16.2432613372803,784.049987792969
-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%29,2.29582524299622,1.57055389881134,0.0240562614053488,2.18682599067688,0.209290400147438,0.0,0.0665826052427292,7.49349641799927,0.0,32.5900001525879,-0.116025291383266,32.5599632263184,1.11561226844788,-0.0209574215114117,4.42361116409302,1.39513182640076,0.0,36.5125350952148,489.040008544922
-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%29,1.72996127605438,1.18237721920013,0.0240562614053488,1.24845516681671,0.342639356851578,2.0,0.0313375033438206,7.18844223022461,0.25,75.9599990844727,-0.128971055150032,19.8178520202637,0.492379188537598,-0.0667934566736221,4.42361116409302,0.641410350799561,0.0,25.7321262359619,544.059997558594
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.20450973510742,2.29928851127625,0.0277777779847383,0.945705771446228,0.373131155967712,1.0,0.0320644564926624,10.6466913223267,0.0,40.5400009155273,-0.168569728732109,36.3344345092773,0.743748545646667,0.125722497701645,6.81656789779663,1.05117642879486,1.0,30.6373195648193,1102.05004882812
-InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.3057347536087,0.745271801948547,0.0320750139653683,0.20412415266037,0.0492447726428509,0.0,0.0226804614067078,3.96540641784668,0.0,0.0,-0.0244551729410887,15.7127532958984,0.269713371992111,0.000690620683599263,1.79999995231628,0.272154480218887,0.0,6.90347480773926,169.009994506836
-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%29,2.98564219474792,2.21493148803711,0.109435893595219,1.21379792690277,0.212462276220322,0.0,0.176788255572319,8.6147813796997,0.63245552778244,52.0099983215332,-0.167562410235405,17.4399528503418,1.256875872612,-0.054496880620718,1.67521369457245,1.87188005447388,1.0,24.855655670166,660.039978027344
-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%29,11.8547830581665,7.91240072250366,0.15311436355114,5.35378885269165,1.57845425605774,3.0,0.288151621818542,31.4953594207764,1.12468266487122,,-0.67102986574173,69.7335815429688,5.65123605728149,-0.17443685233593,10.9301128387451,7.33929777145386,2.0,139.094329833984,11219.16015625
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.560031235218048,0.0,0.0,0.666666686534882,0.332954734563828,1.0,0.0,0.0,0.0,37.2999992370605,-0.10978115350008,22.9744453430176,0.437030732631683,0.100744463503361,3.0,0.0,0.0,0.0,19.0400009155273
-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%2C16-17H2,3.19262623786926,2.00318169593811,0.0481125228106976,1.35105729103088,0.0922558382153511,0.0,0.116352938115597,15.8385400772095,0.0,52.0400009155273,-0.0219810679554939,33.1454849243164,1.29484522342682,0.0321035832166672,3.48444437980652,1.36088800430298,0.0,24.1393203735352,628.039978027344
-InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.577350258827209,0.0596734099090099,0.0,0.0,0.0,0.0,29.2600002288818,-0.0337235257029533,4.71997594833374,0.0,0.0,,0.0,1.0,0.0,109.019996643066
-InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,1.43566012382507,0.70710676908493,0.0,0.0,0.0592663437128067,0.0,0.0,0.0,0.0,24.0599994659424,-0.00691558886319399,10.7199764251709,0.0,0.00616881065070629,9.14285755157471,0.0,0.0,6.66474103927612,751.02001953125
-InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,2.01780605316162,1.30617260932922,0.0598527938127518,0.622008442878723,0.0153829231858253,0.0,0.0459639020264149,11.7084808349609,0.0,26.0200004577637,-0.00502963876351714,13.3599882125854,0.496011286973953,-0.00018102556350641,2.47933888435364,0.580187559127808,0.0,11.1661853790283,469.010009765625
-InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,1.04978132247925,0.0,0.0,0.40824830532074,0.152642473578453,0.0,0.0,1.0,0.0,0.0,-0.0496864542365074,28.1382598876953,0.595170080661774,0.0419334247708321,4.0,0.0,0.0,0.0,29.0300006866455
-InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,1.69792556762695,1.13564145565033,0.0,0.20412415266037,0.058386106044054,1.0,0.0,0.0,1.0,32.6699981689453,-0.0322696194052696,10.4944448471069,0.182246178388596,-0.0205108150839806,2.38016533851624,0.207735031843185,1.0,4.99655437469482,369.029998779297
-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%29,3.23043608665466,1.99568200111389,0.0240562614053488,1.30341649055481,0.370870351791382,0.0,0.0375895611941814,12.0373210906982,0.0,62.0499992370605,-0.201298296451569,24.6833953857422,0.721770942211151,0.0804787576198578,9.03686046600342,0.714346528053284,0.0,24.4911079406738,1939.0400390625
-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%2C1-4H3,3.31372451782227,2.0595850944519,0.0555555559694767,1.40824830532074,0.166427701711655,0.0,0.0641289129853249,14.3116302490234,0.0,6.48000001907349,-0.112346433103085,19.7199764251709,1.37668943405151,0.0122478641569614,4.5,1.26497995853424,2.0,20.3323707580566,1422.02001953125
-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%29,10.2356443405151,7.05727195739746,0.125863581895828,8.81057643890381,1.35550630092621,10.0,0.275738030672073,37.7282447814941,0.0,426.420013427734,-0.485535621643066,97.0624465942383,4.7367959022522,-0.193183839321136,10.52734375,5.80765914916992,0.0,158.181365966797,4263.259765625
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.534522473812103,0.303045749664307,0.0,0.0,0.0772592276334763,0.0,0.0,0.0,0.0,0.0,-0.0332078598439693,20.4255065917969,0.0,-0.0365978591144085,4.0,0.0,0.0,8.71275329589844,44.0200004577637
-InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,1.36370599269867,0.0,0.0,1.56066012382507,0.190266981720924,0.0,0.0,0.0,0.0,0.0,-0.0728515684604645,36.8510131835938,1.54629719257355,0.0526746362447739,5.33333349227905,0.584445416927338,0.0,0.0,19.0400009155273
-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%29,2.70034766197205,1.7373263835907,0.0645284727215767,2.66583180427551,0.617892742156982,0.0,0.0581285208463669,5.5662636756897,1.21644043922424,107.589996337891,-0.349193751811981,28.4405288696289,0.543943524360657,0.115501619875431,9.58579921722412,0.640296638011932,1.0,25.2930908203125,1180.09997558594
-InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.07735025882721,0.566452920436859,0.0277777779847383,0.577350258827209,0.0168173983693123,,0.0438152849674225,5.65685415267944,0.0,26.0200004577637,-0.00572856608778238,8.35998821258545,0.303561210632324,-0.000120649856398813,1.79999995231628,0.239411175251007,,2.16618514060974,233.009994506836
-InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.194963529706001,0.0789344683289528,0.0,0.40824830532074,0.231235846877098,0.0,0.0,0.5,0.0,53.310001373291,-0.199081853032112,7.90892601013184,0.0263523142784834,-0.0193323809653521,5.33333349227905,0.0186339002102613,0.0,2.49827718734741,70.0299987792969
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,2.69974112510681,1.76791286468506,0.0518340393900871,1.39516818523407,0.232480511069298,2.0,0.0881382301449776,13.0106897354126,0.0,43.3699989318848,-0.0574504658579826,36.1089019775391,0.91360330581665,0.0108154136687517,3.99583768844604,1.06673061847687,0.0,34.7267036437988,370.059997558594
-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%29,3.44855713844299,2.51151442527771,0.0801875367760658,1.36557853221893,0.331382423639297,0.0,0.118465080857277,8.4934778213501,0.0,121.839996337891,-0.218105524778366,21.5199165344238,1.17085099220276,-0.00252450932748616,2.88000011444092,1.62696886062622,0.0,31.1541519165039,1102.06994628906
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,0.0,-0.0697282329201698,18.4255065917969,0.0,0.0,0.0,0.0,0.0,0.0,10.0200004577637
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.61237245798111,0.0,0.0,1.56066012382507,0.168171614408493,0.0,0.0,0.0,0.0,9.22999954223633,-0.0867317318916321,6.77446889877319,0.61237245798111,0.0154554387554526,5.33333349227905,0.20412415266037,0.0,0.0,259.010009765625
-InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.877853214740753,0.413011431694031,0.0,0.0,0.269802421331406,0.0,0.0,0.0,0.0,29.4599990844727,-0.116315901279449,9.54893779754639,0.0,0.111926056444645,7.19999980926514,0.0,0.0,4.66418409347534,385.019989013672
-InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,1.35311305522919,0.699366331100464,0.0,0.288675129413605,0.242558270692825,1.0,0.0,0.0,1.0,32.6699981689453,-0.122599929571152,12.4944448471069,0.113807119429111,0.0491257160902023,7.90123462677002,0.0743570029735565,1.0,7.66446256637573,566.030029296875
-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%2C1-2H3,2.800288438797,1.78141415119171,0.0481125228106976,1.13807117938995,0.340085357427597,0.0,0.0714758932590485,15.0080585479736,0.0,70.5,-0.178155511617661,20.268913269043,0.945359408855438,0.0924159958958626,3.32179927825928,1.10783922672272,0.0,23.9931087493896,919.039978027344
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,3.7165515422821,3.01035833358765,0.219020053744316,0.894173979759216,0.229221642017365,0.0,0.315344512462616,8.9062271118164,1.0,53.7000007629395,-0.166599407792091,15.4399518966675,1.14936113357544,-0.0481136068701744,1.546875,1.88137233257294,1.0,16.3570995330811,974.039978027344
-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%2C3-4H2,4.03246784210205,3.24216198921204,0.184332758188248,2.35380864143372,0.43500217795372,2.0,0.278502225875854,6.87156677246094,0.0,62.6800003051758,-0.228622242808342,47.1749382019043,2.3341372013092,-0.0228299684822559,2.48828125,3.6075336933136,1.0,39.1493873596191,385.070007324219
-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%29,2.70586347579956,1.82236266136169,0.107108667492867,2.60760712623596,0.809455096721649,2.0,0.111772589385509,5.87101554870605,0.338061690330505,132.679992675781,-0.431308269500732,34.8117256164551,0.806065320968628,0.298081129789352,4.25,0.953585743904114,0.0,36.2425765991211,245.110000610352
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.164633721113205,0.0351364202797413,0.0,0.0,0.203314870595932,1.0,0.0,0.0,0.0,37.2999992370605,-0.0672179237008095,6.54893827438354,0.0,-0.0898998230695724,4.0,0.0,0.0,1.77446901798248,44.0200004577637
-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%2C3H2,1.4112309217453,0.946114242076874,0.0883883461356163,0.288675129413605,0.119860500097275,1.0,0.0360843911767006,3.04182171821594,0.0,17.0699996948242,-0.0240863692015409,7.77446889877319,0.144337564706802,-0.00359773938544095,1.5,0.153093114495277,0.0,1.33209192752838,247.009994506836
-InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,1.82336151599884,1.25046277046204,0.0518340393900871,0.538451671600342,0.0153520172461867,0.0,0.0715930610895157,10.127366065979,0.0,26.0200004577637,-0.00508630461990833,11.3599882125854,0.53222930431366,-0.000261715904343873,1.451247215271,0.707068979740143,0.0,9.49855613708496,331.010009765625
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.849709272384644,0.452632397413254,0.0277777779847383,0.577350258827209,0.110546119511127,0.0,0.0248451996594667,5.65685415267944,0.0,40.4599990844727,-0.0325078591704369,9.54893779754639,0.172132596373558,-0.00383768999017775,1.79999995231628,0.135756701231003,0.0,2.66418385505676,140.020004272461
-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%2C9-10H2,3.89605355262756,2.86801719665527,0.0909108966588974,1.26256453990936,0.355355232954025,2.0,0.164997741580009,18.7522296905518,0.0,40.6199989318848,-0.201447501778603,22.268913269043,1.39484524726868,0.148666232824326,2.20320010185242,1.99653136730194,2.0,36.6504020690918,845.039978027344
-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%29,8.61160182952881,5.67879629135132,0.0,4.36735963821411,1.58742237091064,6.0,0.0,35.7020988464355,0.0,288.510009765625,-0.684777438640594,61.9770240783691,2.86808753013611,0.176066890358925,24.1229667663574,3.33178734779358,0.0,91.8885192871094,9214.16015625
-InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,1.26175963878632,0.699512898921967,0.0248451996594667,0.810617208480835,0.332107037305832,1.0,0.0124225998297334,4.49915361404419,0.0,74.5800018310547,-0.150284215807915,15.6289024353027,0.303659737110138,0.119460359215736,4.15224933624268,0.273624956607819,0.0,13.159294128418,328.049987792969
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,2.02714014053345,1.18738877773285,0.0,0.569035589694977,0.267620921134949,1.0,0.0,2.40685200691223,0.0,88.620002746582,-0.100243918597698,18.036678314209,0.251847326755524,0.0223692487925291,5.53086423873901,0.199702873826027,0.0,10.4474334716797,394.040008544922
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.19792556762695,0.782087981700897,0.0500000007450581,0.20412415266037,0.0585289783775806,1.0,0.020412415266037,0.0,1.0,32.6699981689453,-0.0315862894058228,8.49444484710693,0.182246178388596,-0.0246056914329529,1.1851851940155,0.207735031843185,1.0,2.66418385505676,183.029998779297
-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%2C1-6H3,7.8575611114502,6.18275213241577,0.41952982544899,3.92104625701904,1.25618600845337,3.0,1.01448142528534,13.6559495925903,0.0,120.889999389648,-0.612041234970093,39.9702224731445,5.51024580001831,-0.0454044379293919,4.08163261413574,9.03449058532715,0.0,83.7248229980469,3844.09008789062
-InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.712881088256836,0.349135011434555,0.0144337564706802,0.760079681873322,0.370135307312012,0.0,0.0183653924614191,1.88988161087036,0.0,66.2399978637695,-0.230811432003975,12.7709579467773,0.194138810038567,-0.0327853038907051,1.70414197444916,0.152373015880585,0.0,6.24181222915649,72.0500030517578
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.577350258827209,0.0396737493574619,0.0,0.0,0.0,0.0,62.6500015258789,-0.0134777948260307,10.4877414703369,0.0,0.0,,0.0,0.0,0.0,52.0200004577637
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,1.8172310590744,1.13718342781067,0.0,0.926776707172394,0.72691822052002,1.0,0.0,0.0,0.0,54.5699996948242,-0.600496709346771,45.8865509033203,0.290619105100632,-0.0550851002335548,7.03999996185303,0.3820461332798,0.0,37.8250007629395,443.079986572266
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.25107300281525,0.713712811470032,0.0320750139653683,0.20412415266037,0.00121357454918325,,0.0226804614067078,3.96540641784668,0.0,0.0,-0.000279268540907651,8.0,0.253933906555176,-4.63812102680095e-05,1.79999995231628,0.253933906555176,,3.0,268.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,3.4849259853363,2.60773539543152,0.160207107663155,1.07690334320068,0.128570348024368,0.0,0.256880134344101,10.8201303482056,0.0,,-0.0837952494621277,16.079963684082,1.39522325992584,-0.041881013661623,1.6457142829895,1.92890560626984,0.0,18.1909141540527,814.030029296875
-InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.415282636880875,0.136997327208519,0.0,0.288675129413605,0.252474099397659,0.0,0.0,1.41421353816986,0.0,52.8199996948242,-0.194807887077332,8.90892601013184,0.0816496610641479,-0.0796011835336685,3.83999991416931,0.0471249334514141,0.0,4.10656118392944,127.029998779297
-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%29,2.42537569999695,1.62788236141205,0.111281804740429,1.03745746612549,0.369802713394165,2.0,0.119003258645535,5.69378614425659,0.338061690330505,138.139999389648,-0.196324601769447,24.89111328125,0.661933183670044,0.155019819736481,2.57142853736877,0.826438367366791,0.0,22.8837566375732,274.079986572266
-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%29,2.96345019340515,1.9982715845108,0.0445750132203102,1.29103946685791,0.415953427553177,,0.0474097840487957,7.5181999206543,0.0,82.25,-0.294875830411911,20.0433826446533,1.46950852870941,-0.326041221618652,2.29072308540344,2.1247763633728,,35.7520942687988,628.049987792969
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.843632221221924,0.508315861225128,0.0166666675359011,0.577350258827209,0.217491880059242,0.0,0.0298142395913601,2.14913988113403,0.0,84.8099975585938,-0.164597168564796,15.6221981048584,0.20674255490303,-0.108617559075356,1.79999995231628,0.235394597053528,0.0,7.77965068817139,88.0400009155273
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.163299322128296,0.0,0.0,0.40824830532074,0.0653609186410904,1.0,0.0,0.0,1.0,32.6699981689453,-0.041026946157217,6.49444532394409,0.0816496610641479,-0.0309791192412376,4.0,0.0,1.0,0.0,80.0299987792969
-InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,2.08823871612549,1.31790840625763,0.0555555559694767,0.910683631896973,0.0788629651069641,0.0,0.0543142966926098,14.0599384307861,0.0,26.0200004577637,-0.0251874234527349,15.8620319366455,0.568750560283661,-0.00098565744701773,2.75,0.630112171173096,0.0,12.7479705810547,443.019989013672
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.654852211475372,0.280117720365524,0.0,0.5,0.255220711231232,1.0,0.0,0.81649661064148,1.0,96.9800033569336,-0.131692856550217,12.4033708572388,0.203561648726463,-0.0194794684648514,3.55555558204651,0.151606187224388,1.0,10.0438623428345,153.059997558594
-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%2C1H3,11.5764141082764,9.00854682922363,0.354475796222687,3.38625907897949,0.884966492652893,2.0,0.58070033788681,50.0928421020508,0.0,59.0800018310547,-0.446674942970276,86.6688690185547,4.69099283218384,0.248974069952965,10.3105802536011,7.32278966903687,2.0,109.259742736816,7957.10009765625
-InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.46694386005402,0.865769684314728,0.0240562614053488,0.760079681873322,0.0411603711545467,0.0,0.0652223899960518,5.85380077362061,0.0,26.0200004577637,-0.0146500105038285,17.0727424621582,0.621993899345398,0.00158269691746682,1.70414197444916,0.6297926902771,0.0,8.06966018676758,217.020004272461
-InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.878310084342957,0.0,0.0,1.65470051765442,0.341715097427368,0.0,0.0,0.0,0.0,40.4599990844727,-0.120417557656765,31.687198638916,1.19230616092682,0.119563356041908,2.66666674613953,0.376418590545654,0.0,0.0,39.0499992370605
-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%2C1-2H3,3.59411907196045,2.09565162658691,0.020833333954215,1.93663287162781,0.666208922863007,1.0,0.0812850072979927,8.04132747650146,0.0,54.5699996948242,-0.596909403800964,58.5993041992188,1.72501111030579,-0.2851822078228,4.23140478134155,1.88407516479492,0.0,62.7333717346191,442.089996337891
-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%29,5.73979234695435,3.77323794364929,0.0920459628105164,2.81377935409546,0.532957494258881,0.0,0.169249266386032,15.060097694397,0.0,105.199996948242,-0.293794274330139,38.4766311645508,1.85451698303223,-0.0776382759213448,7.57119989395142,1.98510313034058,0.0,41.2761383056641,3032.080078125
-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%2C1-6H3,10.2356986999512,8.27141380310059,0.277948379516602,2.90588569641113,1.4899822473526,2.0,0.577194035053253,35.1200637817383,0.333333343267441,0.0,-0.841692209243774,51.6901969909668,4.12657165527344,0.250449061393738,6.43681001663208,6.64595460891724,1.0,100.837020874023,6389.10986328125
-InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,1.01713347434998,0.542445302009583,0.0,0.40824830532074,0.0949502065777779,0.0,0.0,1.80720400810242,0.0,44.0800018310547,-0.0452564880251884,9.13445663452148,0.0559016987681389,-0.00252193049527705,7.19999980926514,0.0395284704864025,0.0,4.49827718734741,344.019989013672
-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%29,2.48601484298706,1.76368987560272,0.0902296081185341,1.44570577144623,0.401251345872879,2.0,0.106034249067307,3.71151256561279,0.504717230796814,145.570007324219,-0.198841705918312,27.6655807495117,0.790458083152771,0.153337508440018,3.48444437980652,1.01033639907837,0.0,31.4964447021484,353.089996337891
-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%29,8.36875534057617,7.11162328720093,0.349779695272446,4.10454368591309,0.292664676904678,0.0,0.762946903705597,18.9452610015869,0.0,,-0.180202081799507,29.268913269043,5.50656652450562,0.0033370282035321,3.33615493774414,9.32795143127441,0.0,53.9859390258789,3654.0400390625
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.428999245166779,0.0386698320508003,0.0,0.569035589694977,0.161995515227318,1.0,0.0,0.0,1.0,76.75,-0.115917377173901,9.62890243530273,0.207906872034073,-0.0974544435739517,2.66666674613953,0.0477985441684723,1.0,3.32793498039246,79.0500030517578
-InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,1.14901089668274,0.713712811470032,0.0320750139653683,0.20412415266037,0.0308699980378151,0.0,0.0226804614067078,3.96540641784668,0.0,38.0499992370605,-0.0130338985472918,9.7199764251709,0.19500832259655,0.000596473691985011,2.38016533851624,0.219913199543953,0.0,5.66474103927612,289.019989013672
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.79486393928528,1.22033607959747,0.0532932952046394,0.622008442878723,0.244870468974113,1.0,0.0708615332841873,8.44211196899414,0.0,44.4799995422363,-0.141916289925575,12.5489377975464,0.441986858844757,-0.0294161457568407,1.60000002384186,0.569400668144226,0.0,8.99627590179443,290.019989013672
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,0.181732878088951,0.0,0.0,0.0,0.0,12.5299997329712,-0.0908664390444756,3.77446913719177,0.0,0.0,0.0,0.0,0.0,0.0,43.0099983215332
-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%29,3.9448356628418,3.04431939125061,0.151780605316162,1.21379792690277,0.133231282234192,0.0,0.310428500175476,8.77423095703125,0.0,,-0.0559592358767986,17.079963684082,1.81319415569305,-0.0591857060790062,1.67521369457245,2.75430274009705,0.0,24.7170867919922,985.030029296875
-InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.56345641613007,0.991229474544525,0.0573895946145058,0.833333313465118,0.161649778485298,2.0,0.0598532035946846,6.89817905426025,0.447213590145111,71.5999984741211,-0.0760016813874245,14.6289024353027,0.460541039705276,-0.028472488746047,1.70132327079773,0.51336658000946,0.0,12.1869115829468,268.049987792969
-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%29,1.85359787940979,1.13159239292145,0.0809129029512405,1.39516818523407,0.577361583709717,3.0,0.0591005310416222,5.89347696304321,1.33748066425323,124.220001220703,-0.307927548885345,22.3122978210449,0.511464953422546,0.116700418293476,3.48444437980652,0.549318671226501,1.0,20.3727874755859,304.089996337891
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.996011316776276,0.51089733839035,0.0277777779847383,0.471404522657394,0.0339698940515518,0.0,0.0320750139653683,4.29827976226807,0.0,52.0400009155273,-0.007046930026263,8.7199764251709,0.288675129413605,0.007046930026263,1.48760330677032,0.222222223877907,0.0,2.33237051963806,200.020004272461
-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,8.60579872131348,6.59653854370117,0.685173511505127,2.61046195030212,0.302197933197021,0.0,2.18948459625244,4.47979211807251,0.0,0.0,-0.00938520021736622,70.9892730712891,9.21094512939453,-0.153267174959183,0.900890529155731,16.0753898620605,0.0,118.978088378906,304.070007324219
-InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.823732376098633,0.439643979072571,0.0277777779847383,0.577350258827209,0.250457733869553,2.0,0.0226804614067078,5.65685415267944,0.0,34.1399993896484,-0.0724458023905754,9.54893779754639,0.157134845852852,-0.0102426623925567,1.79999995231628,0.123928338289261,0.0,2.66418385505676,88.0199966430664
-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%29,2.12089276313782,1.34816884994507,0.0544982254505157,1.34020686149597,0.514703989028931,2.0,0.0521887913346291,10.751633644104,0.0,116.180000305176,-0.246210396289825,22.592321395874,0.611194312572479,0.0113497218117118,3.75,0.706646740436554,0.0,27.8153190612793,423.070007324219
-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%2C1-4H3,3.29178237915039,1.98856115341187,0.0555555559694767,1.52578341960907,0.287030309438705,1.0,0.0526229776442051,15.6241292953491,0.0,23.5499992370605,-0.150323867797852,21.4944458007812,1.44834876060486,0.0119398981332779,4.25,1.33704519271851,2.0,25.660737991333,1301.03002929688
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.642857134342194,0.0,0.0,0.0,0.0995760634541512,0.0,0.0,0.0,0.0,0.0,-0.0248940158635378,19.4255065917969,0.0,0.0248940158635378,4.0,0.0,0.0,0.0,37.0200004577637
-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%29,1.07660162448883,0.741566359996796,0.0,1.42886900901794,0.722767889499664,3.0,0.0,4.32674884796143,0.0,115.139999389648,-0.352232396602631,18.0068016052246,0.323773354291916,0.63241720199585,8.33333301544189,0.44395050406456,1.0,18.9851036071777,285.070007324219
-InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.77624100446701,0.390444695949554,0.0,0.705118358135223,0.177179396152496,3.0,0.0,0.5,2.14913988113403,102.690002441406,-0.0908701494336128,15.1233472824097,0.220595866441727,-0.172220125794411,3.78698229789734,0.213745668530464,1.0,17.5344753265381,179.080001831055
-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%2C1-2H3,4.44310855865479,3.40493202209473,0.0920138880610466,1.20700895786285,0.0029164245352149,0.0,0.168719559907913,25.0513782501221,0.0,0.0,-0.00094164244364947,20.0,1.8180285692215,-3.76299794879742e-06,2.11764717102051,2.85303997993469,0.0,35.0,1141.0
-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%29,3.11246466636658,2.25085806846619,0.152777776122093,1.12200844287872,0.160057216882706,2.0,0.131878897547722,9.28654956817627,0.16666667163372,,-0.0828894302248955,23.7566547393799,0.907746195793152,-0.0335560068488121,2.76543211936951,1.20815372467041,0.0,20.3326797485352,415.059997558594
-InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,1.47363948822021,0.74143785238266,0.0240562614053488,0.971404492855072,0.0742227435112,2.0,0.0487034358084202,5.85380077362061,0.0,60.1599998474121,-0.00237060966901481,13.2689142227173,0.607304692268372,-0.027372021228075,2.21453285217285,0.487679213285446,0.0,10.0207262039185,251.039993286133
-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%29,4.07824754714966,3.02610349655151,0.143923744559288,2.76260161399841,0.556128084659576,3.0,0.203078404068947,7.12982368469238,0.0,,-0.26501190662384,31.3055934906006,1.90072429180145,0.53844028711319,3.85484838485718,2.96248936653137,3.0,42.8203430175781,1261.07995605469
-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%2C1-6H2,8.80783653259277,2.1695032119751,0.0,1.79280209541321,0.775110244750977,1.0,0.0,5.5027928352356,0.0,54.5699996948242,-0.584031879901886,288.296844482422,4.32536792755127,-0.225339785218239,9.5625,2.17406964302063,0.0,100.779823303223,776.109985351562
-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%29,2.11344957351685,1.32482039928436,0.0320750139653683,1.14982986450195,0.51091593503952,0.0,0.0185185186564922,9.42196369171143,0.0,106.620002746582,-0.420172512531281,20.8178520202637,0.596261382102966,-0.103510238230228,6.47933864593506,0.661472856998444,0.0,21.0993919372559,689.059997558594
-InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.262188702821732,0.0833333358168602,0.0,0.0,0.0308170355856419,0.0,0.0,0.0,0.0,38.0499992370605,-0.0133566269651055,5.71997594833374,0.0,0.00047824697685428,4.0,0.0,0.0,1.16618525981903,124.019996643066
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,2.18141603469849,1.30057799816132,0.0555555559694767,0.98559856414795,0.158145248889923,0.0,0.0702150091528893,12.3619976043701,0.0,35.25,-0.0615888610482216,23.8472099304199,0.554505228996277,-0.0063239554874599,3.5,0.540796756744385,0.0,14.7821063995361,466.029998779297
-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%29,3.17750811576843,2.01516962051392,0.0481125228106976,3.05568814277649,0.671149611473083,3.0,0.0817336365580559,14.4383792877197,0.0,80.6699981689453,-0.316678464412689,40.4512176513672,1.24337410926819,0.0330509319901466,5.25,1.37565720081329,0.0,49.9362373352051,472.100006103516
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.321428567171097,0.0,0.0,0.0,0.0173531658947468,0.0,0.0,0.0,0.0,0.0,-0.0043382914736867,19.4255065917969,0.0,0.0043382914736867,4.0,0.0,0.0,0.0,3.01999998092651
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,3.6167619228363,1.89259576797485,0.0,0.70710676908493,0.238225370645523,0.0,0.0,0.0,0.0,40.4599990844727,-0.0544596798717976,97.0651168823242,2.5574369430542,-0.313291847705841,2.0,3.27932834625244,0.0,81.4804611206055,252.039993286133
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.460573554039001,0.179500222206116,0.0,0.40824830532074,0.0988028720021248,1.0,0.0,1.0,0.0,38.6599998474121,-0.0633709132671356,8.90892601013184,0.16666667163372,-0.0186936315149069,6.0,0.0745356008410454,0.0,3.66446256637573,183.029998779297
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.684365212917328,0.0,0.0,0.40824830532074,0.0495115518569946,0.0,0.0,1.0,0.0,0.0,-0.0277536027133465,12.7127532958984,0.283473342657089,-0.00325831468217075,4.0,0.0,0.0,0.0,101.01000213623
-InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.439155042171478,0.0,0.0,0.0,0.126469030976295,0.0,0.0,0.0,0.0,20.2299995422363,-0.0336287319660187,48.0325584411621,0.0,0.0280589982867241,4.0,0.0,0.0,0.0,52.0200004577637
-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%29,7.72673320770264,5.53736019134521,0.54183828830719,3.01980042457581,0.657990097999573,2.0,1.89923989772797,0.0,0.0,74.5999984741211,-0.121664300560951,68.374397277832,8.7282886505127,-0.171507894992828,1.36979782581329,14.6585521697998,0.0,129.548065185547,234.100006103516
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,1.89875328540802,1.18730998039246,0.0641500279307365,0.40824830532074,0.0307658463716507,0.0,0.0320750139653683,7.16293048858643,0.0,24.0599994659424,2.0498780941125e-05,14.7199764251709,0.27578341960907,-0.00110895384568721,3.59183669090271,0.304558366537094,0.0,10.9971113204956,547.02001953125
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,2.40076661109924,1.74369370937347,0.110759600996971,0.894173979759216,0.132152855396271,0.0,0.144879311323166,14.3335838317871,0.0,39.1599998474121,-0.0544534772634506,15.1344566345215,0.733114063739777,0.00154885556548834,1.546875,1.04772436618805,0.0,15.9965543746948,443.019989013672
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,2.09698867797852,0.978321194648743,0.0,1.25867366790771,0.748675048351288,2.0,0.0,3.96671056747437,1.41421353816986,163.25,-0.212614670395851,24.5012474060059,0.906187057495117,-0.0366232059895992,5.68047332763672,0.80254328250885,1.0,30.858377456665,718.099975585938
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.61572241783142,2.03931617736816,0.015625,1.09833323955536,0.315867394208908,0.0,0.0949643030762672,0.0,0.0,9.22999954223633,-0.0824853256344795,52.3382377624512,2.32791471481323,-0.00238782679662108,1.77514791488647,3.11297369003296,0.0,66.7092361450195,100.059997558594
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.0044116973877,2.00220584869385,0.015625,1.15470051765442,0.189304560422897,0.0,0.106302507221699,0.0,0.0,0.0,-3.46944695195361e-18,58.2765197753906,2.77899146080017,-0.0473261401057243,1.5625,3.65978360176086,0.0,69.986946105957,12.0600004196167
-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%29,3.81906700134277,2.58819675445557,0.0463488511741161,1.16873979568481,0.378305703401566,1.0,0.0610123760998249,13.511736869812,0.0,98.0899963378906,-0.132344529032707,26.7633590698242,1.00370490550995,-0.104807734489441,5.78566741943359,1.31477117538452,0.0,34.8704147338867,1994.06994628906
-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%29,1.15478324890137,0.666757762432098,0.0348563715815544,1.11237239837646,0.42872342467308,2.0,0.0299908090382814,4.14186000823975,0.365148365497589,127.430000305176,-0.199100345373154,18.5378284454346,0.265279024839401,0.24694661796093,4.3878116607666,0.263820767402649,0.0,15.0448522567749,218.080001831055
-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%29,2.90826559066772,1.91006326675415,0.121272623538971,1.06423509120941,0.212785378098488,0.0,0.122438780963421,11.1945810317993,0.81649661064148,,-0.186243087053299,18.4399528503418,1.01941025257111,-0.0433683693408966,2.29072308540344,1.24023616313934,1.0,20.5232849121094,689.039978027344
-InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.727216303348541,0.40618097782135,0.0,0.288675129413605,0.0608960129320621,0.0,0.0,0.0,0.0,29.2600002288818,-0.0370728150010109,8.7199764251709,0.149071201682091,3.09154274873435e-05,5.0,0.148442402482033,1.0,5.33237028121948,305.019989013672
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,2.94919228553772,2.11701822280884,0.0674590393900871,1.21790635585785,0.264831691980362,2.0,0.114565081894398,17.832727432251,0.0,60.1599998474121,-0.0788714662194252,18.9089260101318,1.05785858631134,0.00671388627961278,1.96000003814697,1.49037802219391,0.0,29.6532897949219,512.030029296875
-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%29,3.15368890762329,2.12812280654907,0.0422115363180637,2.26496386528015,0.347420930862427,2.0,0.0762082859873772,7.8993673324585,0.0,106.349998474121,-0.224305689334869,28.1166439056396,1.23224484920502,-0.183246836066246,4.23140478134155,1.48014712333679,0.0,34.2134399414062,814.070007324219
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.249296993017197,0.117354027926922,0.0,0.40824830532074,0.249892115592957,1.0,0.0,0.5,0.0,26.2999992370605,-0.149724051356316,7.54893827438354,0.0481125228106976,-0.0115832202136517,5.33333349227905,0.0340206921100616,0.0,2.33209204673767,91.0199966430664
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.15470051765442,1.35113930702209,0.0555555559694767,0.910683631896973,0.0307658463716507,0.0,0.0598527938127518,14.0599384307861,0.0,52.0400009155273,-0.0100592700764537,14.7199764251709,0.607122421264648,-0.000353586976416409,2.75,0.66037505865097,0.0,12.3323707580566,547.02001953125
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.100000001490116,0.0,0.0,0.0,0.19018229842186,,0.0,0.0,0.0,40.4599990844727,-0.0475455746054649,5.54893827438354,0.0,0.0475455746054649,4.0,0.0,,0.0,69.0199966430664
-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%29,3.10871005058289,2.41802954673767,0.167853087186813,0.894173979759216,0.129421651363373,0.0,0.238151401281357,11.6125192642212,0.0,48.7700004577637,-0.0832652896642685,15.079963684082,1.03720450401306,-0.0392311438918114,1.546875,1.59889698028564,0.0,16.1909141540527,659.030029296875
-InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.643032848834991,0.0,0.0,1.56066012382507,0.289228469133377,2.0,0.0,0.0,0.0,51.75,-0.182756021618843,14.4511604309082,0.348036020994186,-0.0440568700432777,5.33333349227905,0.0589993596076965,0.0,0.0,91.0400009155273
-InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.775148153305054,0.379045605659485,0.0340206921100616,0.20412415266037,0.36095342040062,0.0,0.0196418557316065,2.14913988113403,0.0,21.7600002288818,-0.178508445620537,9.54893779754639,0.0481125228106976,0.0914844796061516,2.8125,0.0340206921100616,0.0,4.33209180831909,268.019989013672
-InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.905259847640991,0.3933926820755,0.0,0.288675129413605,0.191603481769562,1.0,0.0,0.0,0.0,46.3300018310547,-0.126739531755447,9.49444484710693,0.117568746209145,-0.0135311232879758,5.0,0.0831336602568626,1.0,4.66446256637573,305.029998779297
-InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,1.30992031097412,0.783014297485352,0.111331805586815,0.471404522657394,0.196090131998062,1.0,0.0322748608887196,1.88988161087036,0.0,20.3099994659424,-0.123544447124004,8.13445663452148,0.443993330001831,-0.0462909899652004,0.959999978542328,0.425282508134842,1.0,0.0,214.020004272461
\ No newline at end of file
+SMILES,VPC-6,Kier2,VP-4,Kier3,ATSc4,VP-5,SC-3,VP-6,ATSm5,khs.dO,SP-2,VP-7,VC-3,SCH-7,khs.sssN,MDEC-23,MDEN-23,TopoPSA,VP-1,VCH-6,fragC,MDEC-14,VP-2,VPC-4,ATSc1,VCH-7,ATSm1,ATSc2,VP-3,VPC-5
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,2.25,0.0,4.0,-0.000162440846906975,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.231455028057098,0.0,0.0,1.0,0.0,0.0,1.61742353439331,0.0,61.0099983215332,0.0,1.13646697998047,0.163663417100906,0.025400809943676,0.0,12.7127532958984,-0.0081307040527463,0.375792592763901,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,3.20000004768372,0.642857134342194,3.0,-0.00328892027027905,0.0,0.288675129413605,0.0,19.6369514465332,0.0,1.92166829109192,0.0,0.566946685314178,0.0,0.0,2.0,0.0,0.0,4.14090394973755,0.0,70.0299987792969,0.0,3.15693640708923,1.75631833076477,0.116667233407497,0.0,100.228935241699,-0.0204532295465469,3.37808275222778,1.26254642009735
+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%29,1.67777323722839,4.03292179107666,1.88050019741058,1.76454293727875,0.0310797151178122,1.29223620891571,1.29174244403839,0.734294235706329,22.0494575500488,0.0,7.31932067871094,0.419887095689774,0.544305682182312,0.715386986732483,1.0,6.98857831954956,0.877205312252045,64.9000015258789,5.02280521392822,0.107306219637394,601.049987792969,0.0,3.87142848968506,1.09627652168274,0.300049245357513,0.158119574189186,17.7999401092529,-0.193178653717041,2.75342798233032,1.42181015014648
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.60365754365921,5.671875,1.1742707490921,3.0,0.15249215066433,0.713634252548218,0.537457466125488,0.349420428276062,15.6604595184326,0.0,4.80440902709961,0.167217239737511,0.235702261328697,0.144337564706802,0.0,7.67819404602051,0.0,18.4599990844727,4.13282871246338,0.0240562614053488,573.02001953125,0.0,2.68213486671448,0.492496848106384,0.309429407119751,0.0366521999239922,14.5489377975464,-0.176810875535011,1.82799136638641,0.624802708625793
+InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,2.22222232818604,0.0,3.0,-0.0644742920994759,0.0,0.666666686534882,0.0,0.0,1.0,2.48803377151489,0.0,0.327116638422012,0.0,1.0,0.0,0.0,20.3099994659424,1.88910484313965,0.0,91.0299987792969,0.0,1.4707156419754,0.551853060722351,0.237975254654884,0.0,14.8472108840942,-0.213312432169914,0.689666748046875,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.176676407456398,4.0,0.569565117359161,2.28571438789368,-0.0789599865674973,0.306654065847397,0.402368932962418,0.0853803232312202,8.74410152435303,0.0,3.78362226486206,0.0333333350718021,0.133333340287209,0.0589255653321743,0.0,3.94154000282288,0.0,71.5,2.71582722663879,0.0248451996594667,199.039993286133,0.0,1.6944066286087,0.246518462896347,0.18249736726284,0.0124225998297334,11.8544330596924,-0.0962546169757843,1.04202055931091,0.231603920459747
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.765955209732056,5.36507940292358,1.50667929649353,3.5,0.00160848628729582,1.10662662982941,0.98559856414795,0.493450403213501,12.3323707580566,0.0,6.48749780654907,0.27498596906662,0.428152352571487,0.284517794847488,0.0,14.3116302490234,0.0,52.0400009155273,4.92719125747681,0.0555555559694767,690.02001953125,0.0,3.65994000434875,0.612238883972168,0.0341497547924519,0.0713587254285812,15.7199764251709,-0.0120241148397326,2.36768674850464,0.662076830863953
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0185185186564922,2.34375,0.358319312334061,1.1851851940155,0.13036136329174,0.084078885614872,0.20412415266037,0.0185185186564922,2.66418385505676,1.0,2.55873084068298,0.0,0.0680413842201233,0.102062076330185,0.0,2.82842707633972,0.0,30.2099990844727,1.91954565048218,0.0226804614067078,79.0199966430664,0.0,1.13327074050903,0.106345199048519,0.315179973840714,0.00925925932824612,8.54893779754639,-0.123790875077248,0.659336924552917,0.100116394460201
+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%29,0.634582579135895,8.44444465637207,1.53438186645508,5.05785131454468,0.194078221917152,0.928833067417145,1.00886201858521,0.391619235277176,24.8203105926514,2.0,8.13096714019775,0.197994872927666,0.348440557718277,0.223191991448402,0.0,11.6394462585449,0.0,,5.84641981124878,0.0489014610648155,776.059997558594,0.0,3.88898468017578,0.646697044372559,0.535376489162445,0.045953344553709,23.4033718109131,-0.235154151916504,2.55472803115845,0.694247782230377
+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%29,1.29520225524902,9.03125,2.16621041297913,5.87755107879639,0.148728415369987,1.44670987129211,1.10649311542511,0.788060188293457,31.9696884155273,1.0,7.5752387046814,0.385311663150787,0.474745899438858,0.107038088142872,1.0,10.9631490707397,0.0,66.5599975585938,7.09253787994385,0.0277777779847383,1027.06005859375,0.0,4.93624353408813,0.910252571105957,0.423909604549408,0.0320644564926624,36.6944198608398,-0.160487040877342,3.12122869491577,1.15270662307739
+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%2C1-4H3,1.42923772335052,15.7889270782471,3.17791032791138,10.053539276123,-0.035453774034977,2.07339024543762,1.15181839466095,1.06930863857269,43.9776573181152,2.0,10.5544385910034,0.457961708307266,0.635919213294983,0.096225045621395,0.0,19.6782150268555,0.0,52.5999984741211,10.9991140365601,0.0277777779847383,3600.0400390625,0.0,7.57551145553589,1.36898148059845,0.544975399971008,0.0277777779847383,31.0978755950928,-0.3643958568573,5.35370397567749,1.51242673397064
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.44000005722046,0.340206921100616,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,0.0,0.0,13.1400003433228,1.76595902442932,0.0,101.01000213623,0.0,1.03125095367432,0.0,0.147537589073181,0.0,5.77446889877319,-0.0772636160254478,0.594819009304047,0.0
+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,3.4527952671051,4.75,3.48949384689331,1.82082641124725,0.0,2.74007701873779,1.16105437278748,1.73870468139648,35.0,0.0,9.12849235534668,1.209477186203,0.602670907974243,0.675262272357941,0.0,31.8787746429443,0.0,0.0,6.97008466720581,0.111542902886868,916.0,0.0,5.45373868942261,1.51496601104736,0.0,0.208587795495987,20.0,0.0,4.37090396881104,2.47072172164917
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,2.22222232818604,0.312602013349533,1.33333337306976,0.00331744039431214,0.172132596373558,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,0.0,0.0,12.8900003433228,1.84973108768463,0.0286887660622597,91.0100021362305,0.0,1.02456390857697,0.0,0.0791397169232368,0.0,6.35998821258545,-0.0437007546424866,0.566487431526184,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.638621687889099,2.72222232818604,0.759900152683258,1.70414197444916,0.00116423820145428,0.524786233901978,0.760079681873322,0.148059085011482,4.33237028121948,0.0,3.87279200553894,0.0138888889923692,0.394337564706802,0.20412415266037,0.0,5.85380077362061,0.0,26.0200004577637,3.02670907974243,0.0240562614053488,328.010009765625,0.0,2.36004233360291,0.602670907974243,0.0171017944812775,0.0620014108717442,9.35998821258545,-0.00756432581692934,1.43473982810974,0.524786233901978
+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%2C1H3,0.658185184001923,9.0740737915039,3.03185987472534,7.86419773101807,-0.296094715595245,2.16668128967285,1.215451836586,1.51986491680145,26.2208728790283,1.0,5.98407554626465,0.960879385471344,0.527374505996704,0.0,0.0,1.59054148197174,0.0,128.529998779297,7.30654335021973,0.0,849.080017089844,0.0,5.81087112426758,1.0506591796875,0.619730472564697,0.0,37.3637847900391,-0.526826977729797,4.6453914642334,1.03830122947693
+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%2C1-4H3,16.5510921478271,6.50892877578735,8.29401969909668,2.5592212677002,0.102373585104942,6.28064918518066,3.60888528823853,4.83944416046143,77.7437896728516,3.0,14.1850090026855,3.42200231552124,2.52151727676392,2.28262734413147,0.0,21.3274383544922,0.0,60.439998626709,11.2817268371582,0.692025065422058,3032.05004882812,3.73503279685974,10.8755655288696,6.72138071060181,0.539937973022461,1.61046206951141,39.8106307983398,-0.214192807674408,9.59222602844238,11.7351980209351
+InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.556940138339996,3.23966932296753,0.370601147413254,8.0,0.0974648296833038,0.361803412437439,1.96890842914581,0.0,5.33209180831909,0.0,4.49318218231201,0.0,1.29494667053223,0.0,0.0,1.0,0.0,29.4599990844727,3.23659682273865,0.0,504.019989013672,2.82842707633972,3.27239799499512,0.507548272609711,0.252092689275742,0.0,10.5489377975464,-0.0883537828922272,0.757548272609711,0.431605368852615
+InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,3.0,0.0,4.0,0.0433878935873508,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,1.44573426246643,0.0,24.0200004577637,0.0,0.629576742649078,0.0,0.201686650514603,0.0,12.4872226715088,-0.0500885471701622,0.188982233405113,0.0
+InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.85185182094574,0.0,2.66666674613953,0.0872979238629341,0.0,1.65470051765442,0.0,0.0,0.0,3.52072596549988,0.0,2.21354651451111,0.0,0.0,0.0,0.0,0.0,3.29882264137268,0.0,7.05000019073486,0.0,4.30751323699951,3.78763914108276,0.249357908964157,0.0,45.5637664794922,-0.0902454033493996,2.22692251205444,0.954395353794098
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.43075942993164,10.222222328186,3.43097805976868,6.68244552612305,-0.0740996673703194,2.27854037284851,1.58041763305664,1.42005097866058,48.7376441955566,0.0,10.1321659088135,0.865180850028992,0.89188665151596,0.348461717367172,0.0,11.4985065460205,0.0,114.540000915527,9.23006629943848,0.0535190440714359,1752.07995605469,0.0,7.09303569793701,1.62367284297943,0.514551281929016,0.141539007425308,40.8293952941895,-0.298069924116135,4.89977693557739,2.15419459342957
+InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,2.25,0.0,4.0,-0.00173709692899138,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.100000001490116,0.0,0.0,0.0,0.0,58.6100006103516,1.20541250705719,0.0,80.0299987792969,0.0,0.676313042640686,0.0577350258827209,0.0986404120922089,0.0,6.49444532394409,-0.0489691384136677,0.186834469437599,0.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.621011316776276,2.72222232818604,0.825623095035553,1.70414197444916,-0.00383385550230742,0.459063321352005,0.760079681873322,0.165669485926628,4.16618537902832,0.0,3.87279200553894,0.0138888889923692,0.394337564706802,0.20412415266037,0.0,5.85380077362061,0.0,26.0200004577637,3.02670907974243,0.0240562614053488,328.010009765625,0.0,2.36004233360291,0.59795218706131,0.0173182040452957,0.0620014108717442,9.35998821258545,-0.00708272028714418,1.42530250549316,0.590509176254272
+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%2C1-5H3,16.3666038513184,15.4799995422363,10.9536046981812,7.84765625,0.133353546261787,8.23471736907959,3.69371318817139,6.18428897857666,87.629867553711,1.0,19.522518157959,4.45480728149414,3.03668212890625,1.06582605838776,1.0,38.9654388427734,0.0,29.5400009155273,19.0037002563477,0.399425983428955,8924.0498046875,2.24225974082947,16.6085777282715,7.09309577941895,0.461381554603577,0.893241763114929,61.3344345092773,-0.227630451321602,13.2548694610596,12.0242528915405
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.595945954322815,3.80622839927673,1.38513076305389,1.85950410366058,0.00869257375597954,0.811331570148468,0.537457466125488,0.448507010936737,10.9962759017944,0.0,4.91881608963013,0.258580714464188,0.235702261328697,0.310301214456558,0.0,8.83114051818848,0.0,18.4599990844727,4.28429269790649,0.0580769516527653,493.019989013672,0.0,2.93761372566223,0.473270982503891,0.301699161529541,0.0647992268204689,13.5489377975464,-0.233780384063721,1.9756555557251,0.643812596797943
+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%2C17H2,4.74156284332275,5.080078125,3.58255457878113,2.08601188659668,-0.0514332093298435,2.28682661056519,1.54314255714417,1.42971575260162,118.756385803223,2.0,8.53448677062988,0.776680588722229,1.01051509380341,0.453905135393143,0.0,14.0497217178345,0.0,60.1599998474121,7.06558513641357,0.0614449754357338,442.049987792969,0.0,5.91639375686646,2.17456483840942,0.302769124507904,0.17352993786335,107.425109863281,-0.0717527121305466,4.4208607673645,3.44091868400574
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.88656210899353,5.02422142028809,1.07499957084656,3.32409977912903,-0.022501839324832,0.706988573074341,0.964203774929047,0.341370403766632,18.1761169433594,0.0,5.38276815414429,0.169737562537193,0.472573101520538,0.184195280075073,0.0,7.57937431335449,0.0,32.5900001525879,4.60340785980225,0.0240562614053488,328.040008544922,0.0,3.29439663887024,0.960093557834625,0.186987280845642,0.0653127580881119,29.559965133667,-0.0831747055053711,2.21659779548645,0.797893106937408
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.390184938907623,3.40828394889832,0.768270313739777,1.99111115932465,-0.00380472932010889,0.382261961698532,0.705118358135223,0.118254981935024,10.1587371826172,2.0,4.16961240768433,0.0327086187899113,0.246155083179474,0.131445854902267,0.0,4.29827976226807,0.0,34.1399993896484,2.91610550880432,0.0277777779847383,199.029998779297,0.0,2.04359650611877,0.463156819343567,0.0564448907971382,0.0402003787457943,11.9089260101318,-0.00296586193144321,1.31215047836304,0.491504997014999
+InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,3.11111116409302,0.33557802438736,2.22222232818604,-0.425905048847198,0.0,0.926776707172394,0.0,3.0,1.0,2.87132024765015,0.0,0.182665541768074,0.0,0.0,0.0,0.0,54.5699996948242,2.3207380771637,0.0,200.050003051758,0.0,1.49315094947815,0.410997480154037,0.57679146528244,0.0,16.7482891082764,-0.616615951061249,1.00673413276672,0.329927980899811
+InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.779020667076111,3.59999990463257,1.80025029182434,3.78698229789734,-0.0253921505063772,1.25003123283386,1.76478433609009,0.450892895460129,14.4983072280884,2.0,5.26882028579712,0.246660634875298,0.439539194107056,0.0721687823534012,0.0,3.04182171821594,0.0,74.7799987792969,4.63450241088867,0.102062076330185,466.049987792969,0.0,3.59427690505981,0.462400943040848,0.22983606159687,0.0510310381650925,19.8111476898193,-0.199945762753487,2.2754909992218,0.758583724498749
+InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.244531080126762,3.11111116409302,1.0310971736908,1.79999995231628,-0.000382288068067282,0.6429563164711,0.20412415266037,0.157134845852852,3.0,0.0,2.91228413581848,0.0555555559694767,0.16666667163372,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,3.20790815353394,0.0680413842201233,344.0,0.0,2.28023886680603,0.331927299499512,0.00488553149625659,0.039283711463213,8.0,-7.03271653037518e-05,1.64295637607574,0.343013048171997
+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%2918,110.983833312988,2.33333325386047,15.9015398025513,0.478709995746613,-0.694082379341125,13.7587175369263,5.0,10.7297611236572,321.417358398438,0.0,12.25,7.26495933532715,5.75434112548828,11.3125,0.0,0.0,0.0,0.0,10.3033609390259,4.06130933761597,214.119995117188,0.0,13.6068620681763,23.7589130401611,0.602841317653656,13.5892601013184,114.553039550781,0.102716021239758,17.2899150848389,53.3493461608887
+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%2C1H3,1.6287670135498,7.92000007629395,2.35384774208069,4.15879011154175,-0.0303812120109797,1.60738503932953,1.59929239749908,0.771543741226196,37.8409767150879,3.0,10.0904054641724,0.409838229417801,0.610982358455658,0.435882389545441,0.0,17.8824920654297,0.577350258827209,75.5999984741211,6.96616077423096,0.0726673752069473,938.059997558594,0.0,5.13476133346558,1.13458657264709,0.255127787590027,0.118647456169128,26.4033718109131,-0.0238393116742373,3.50165772438049,1.42490601539612
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.271665543317795,4.13265323638916,0.71400249004364,3.26530623435974,-0.00854060240089893,0.431203037500381,0.901047587394714,0.141808107495308,9.16246128082275,,4.75544691085815,0.0676819086074829,0.249071195721626,0.142258897423744,,6.29469060897827,,52.8199996948242,3.21579432487488,0.0277777779847383,290.029998779297,0.0,2.17541480064392,0.259400397539139,0.186470657587051,0.0248451996594667,12.9089260101318,-0.090660572052002,1.14061212539673,0.290459334850311
+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,0.964431703090668,4.93827152252197,1.67827200889587,2.29072308540344,0.150061786174774,0.99939888715744,1.10549890995026,0.550380885601044,24.3769435882568,2.0,7.52682495117188,0.30786919593811,0.335732460021973,0.671273171901703,0.0,10.1808624267578,0.577350258827209,76.2600021362305,4.92225551605225,0.104837149381638,404.059997558594,0.0,3.46727204322815,0.724245607852936,0.384926021099091,0.120751820504665,20.4033718109131,-0.209177553653717,2.44121479988098,0.964957296848297
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.287093758583069,4.0,0.848634243011475,2.28571438789368,-0.000114329952339176,0.539520800113678,0.40824830532074,0.173742353916168,8.04834365844727,2.0,3.70324802398682,0.0431815050542355,0.200000002980232,0.117851130664349,2.0,0.0,2.0,65.3399963378906,3.03005933761597,0.0500000007450581,234.059997558594,0.0,2.07062554359436,0.364492356777191,0.130721837282181,0.0447213612496853,12.9888906478882,-0.0536257512867451,1.46339559555054,0.341961145401001
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.51774215698242,5.17479181289673,3.44831490516663,2.65927982330322,-0.0138863427564502,2.69017839431763,2.13230037689209,1.70590054988861,42.1304550170898,2.0,8.34166049957275,1.16393792629242,2.80946946144104,0.615596115589142,1.0,6.99928522109985,0.0,385.959991455078,7.62444305419922,0.184332758188248,478.079986572266,0.0,8.20241355895996,5.94472932815552,0.508817732334137,0.278502225875854,56.8876953125,-0.194331899285316,6.16645097732544,5.07513189315796
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,3.20000004768372,0.371153742074966,3.0,-3.46944695195361e-18,0.0,0.288675129413605,0.0,8.71275329589844,0.0,1.92166829109192,0.0,0.327326834201813,0.0,0.0,2.0,0.0,0.0,3.07471776008606,0.0,70.0299987792969,0.0,2.14031529426575,0.742307484149933,0.149364098906517,0.0,29.1382598876953,-0.0248940158635378,1.70443499088287,0.420848786830902
+InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,0.788675129413605,0.0,58.0200004577637,0.0,0.288675129413605,0.0,0.0300061777234077,0.0,3.71997618675232,-0.0123257851228118,0.0,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.63859963417053,3.3950617313385,1.72171533107758,1.5625,-0.0553342513740063,0.860857665538788,1.15470051765442,0.383553832769394,58.8057632446289,,5.154700756073,0.0962037816643715,0.764585077762604,0.222222223877907,,0.0,0.0,20.2299995422363,4.55834054946899,0.015625,37.060001373291,0.0,3.80834031105042,2.30384564399719,0.226349651813507,0.0955731347203255,51.3382377624512,-0.00179769203532487,3.44343066215515,2.87501883506775
+InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0936020165681839,5.76000022888184,0.413965612649918,7.0,0.0492390729486942,0.187882915139198,0.696923434734344,0.15982511639595,6.83064794540405,1.0,3.83817052841187,0.0222222227603197,0.523718357086182,0.0,1.0,1.39247667789459,1.0,32.6699981689453,3.3705108165741,0.0,439.029998779297,0.0,2.60667157173157,0.349509388208389,0.242552220821381,0.0,11.4944448471069,-0.122617870569229,0.993149876594543,0.179766267538071
+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%2C1-2H3,2.02821898460388,8.90909099578857,2.24543881416321,5.5,0.0942933037877083,1.54535627365112,2.72697305679321,0.897377729415894,52.2169647216797,4.0,10.2648763656616,0.401316970586777,0.588813781738281,0.124002821743488,1.0,8.86262512207031,0.0,71.5199966430664,6.91943359375,0.020833333954215,1015.09997558594,0.25,4.86213111877441,1.13761103153229,0.465274930000305,0.0383675172924995,31.6839733123779,-0.204728439450264,3.09367704391479,1.59590184688568
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,4.03000020980835,0.0,2.22692251205444,0.0,0.146240457892418,0.0,27.1382598876953,-0.109680347144604,0.0,0.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.70772552490234,6.50887584686279,2.03264260292053,5.32544374465942,-0.0232883598655462,1.07721483707428,0.810617208480835,0.389019966125488,21.4668483734131,0.0,4.52505731582642,0.252089321613312,0.730686962604523,0.0,1.0,2.48111128807068,0.0,60.6300010681152,5.6350998878479,0.0,493.040008544922,0.0,4.38782167434692,1.55616307258606,0.125866040587425,0.0,32.3282470703125,-0.0807284787297249,3.27570009231567,1.85827910900116
+InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,3.0,0.0,4.0,-0.00333040975965559,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,58.6100006103516,0.774596691131592,0.0,37.0299987792969,0.0,0.264541238546371,0.0,0.117822125554085,0.0,5.49444532394409,-0.082187831401825,0.0666666701436043,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.218472510576248,4.79289960861206,0.759200513362885,3.78698229789734,-0.0248928684741259,0.492039620876312,0.61237245798111,0.172968089580536,7.99627590179443,1.0,4.47523307800293,0.0736740306019783,0.201184466481209,0.0721687823534012,0.0,4.81370401382446,0.0,26.2999992370605,3.46116042137146,0.0320750139653683,331.019989013672,0.0,2.26585531234741,0.243120849132538,0.275741517543793,0.0226804614067078,12.5489377975464,-0.174935668706894,1.28492319583893,0.226925730705261
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.66931140422821,10.3469390869141,2.77875185012817,6.49750089645386,-0.258172333240509,1.82762670516968,2.51230525970459,0.970848202705383,50.1462745666504,4.0,12.5559740066528,0.53082811832428,0.865191280841827,0.32819864153862,0.0,16.0254917144775,0.0,51.3800010681152,8.73405265808105,0.0766792371869087,1180.09997558594,0.0,6.49956655502319,1.46677803993225,0.638088941574097,0.0830052196979523,39.4400520324707,-0.274603754281998,4.34638118743896,1.64263105392456
+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%29,0.179323434829712,5.625,0.499600201845169,7.90123462677002,0.0491924658417702,0.220643550157547,1.10517168045044,0.0713865458965302,10.9928302764893,1.0,4.7059178352356,0.0427730940282345,0.335260391235352,0.0,1.0,2.82842707633972,1.0,73.129997253418,3.17647862434387,0.0,374.049987792969,0.0,2.25717997550964,0.227266326546669,0.359595775604248,0.0,14.0433835983276,-0.144698187708855,0.877904295921326,0.248860046267509
+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,24.5328044891357,6.24567461013794,7.89288759231567,2.8125,-0.0316697806119919,5.20942163467407,2.04077744483948,3.16333961486816,452.860137939453,0.0,9.3587875366211,1.61117732524872,2.41041254997253,0.414201349020004,0.0,3.91398096084595,0.0,0.0,12.1651744842529,0.0336671955883503,109.089996337891,0.0,11.0477504730225,9.42050743103027,0.281848609447479,0.312004715204239,410.322814941406,-0.0202642679214478,12.5988855361938,15.6546773910522
+InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,7.0,0.445177972316742,7.19999980926514,0.162590682506561,0.175297290086746,0.0,0.0944911167025566,8.56765842437744,0.0,2.41421365737915,0.0535714291036129,0.0,0.0,0.0,0.0,0.0,18.4599990844727,3.25826787948608,0.0,169.039993286133,0.0,1.4711502790451,0.0,0.463006407022476,0.0,24.9744453430176,-0.335939317941666,0.83491849899292,0.0
+InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,1.09820675849915,8.22684288024902,1.69061100482941,4.56599283218384,0.116942562162876,1.00296807289124,0.969416081905365,0.506050169467926,30.7883968353271,2.0,6.98676156997681,0.284815698862076,0.360325306653976,0.126679942011833,1.0,8.0069055557251,0.516397774219513,89.870002746582,5.56530714035034,0.0240562614053488,919.070007324219,0.0,3.6428234577179,0.85537314414978,0.379887402057648,0.0335447043180466,22.1778411865234,-0.128604546189308,2.55233263969421,1.1070761680603
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.427615135908127,3.40828394889832,0.80453473329544,1.99111115932465,-0.0436793453991413,0.396142452955246,0.705118358135223,0.125693514943123,17.3102626800537,2.0,4.16961240768433,0.0343719236552715,0.265480935573578,0.131445854902267,0.0,4.29827976226807,0.0,34.1399993896484,2.98305225372314,0.0277777779847383,106.040000915527,0.0,2.1157214641571,0.502757966518402,0.0910036116838455,0.043919637799263,19.6216793060303,0.00467242067679763,1.36876165866852,0.537419259548187
+InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.096225045621395,3.11111116409302,0.534377872943878,1.79999995231628,-0.000550071068573743,0.303561210632324,0.20412415266037,0.0641500279307365,3.4985556602478,0.0,2.91228413581848,0.0185185186564922,0.0833333358168602,0.0721687823534012,0.0,3.04182171821594,0.0,38.0499992370605,2.44935870170593,0.0320750139653683,200.020004272461,0.0,1.51036298274994,0.144337564706802,0.0130144907161593,0.0160375069826841,8.7199764251709,-0.00283014448359609,0.940455734729767,0.138888895511627
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.211535513401031,8.10000038146973,0.874708950519562,6.40000009536743,-0.0211941730231047,0.580877065658569,0.20412415266037,0.271750599145889,10.3289251327515,1.0,3.55873084068298,0.111803397536278,0.100000001490116,0.0,1.0,0.0,1.0,32.6699981689453,4.42924308776855,0.0,674.030029296875,0.0,2.74241948127747,0.182246178388596,0.0583857148885727,0.0,12.4944448471069,-0.0322742648422718,1.65503239631653,0.207735031843185
+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%29,0.331461280584335,5.671875,0.830141961574554,4.15224933624268,0.0246256161481142,0.562403619289398,0.81649661064148,0.244280084967613,11.4948320388794,0.0,5.26619672775269,0.0926776006817818,0.301184475421906,0.117851130664349,0.0,6.69682168960571,0.0,64.8499984741211,3.91196870803833,0.0277777779847383,469.040008544922,0.0,2.62585759162903,0.372280240058899,0.203630536794662,0.0335307456552982,15.2689142227173,-0.0840930491685867,1.48331451416016,0.330740511417389
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,2.22222232818604,0.0,3.0,0.111502200365067,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.0714285746216774,0.0,0.0,0.0,0.0,0.0,1.0059289932251,0.0,5.03999996185303,0.0,0.520821630954742,0.0539949238300323,0.3345066010952,0.0,12.0081768035889,-0.111502200365067,0.142857149243355,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.169471442699432,3.23966932296753,0.58222097158432,2.0,-0.00613918621093035,0.347453951835632,0.492799282073975,0.117238402366638,4.66418409347534,,3.53414583206177,0.0226804614067078,0.142576977610588,0.142258897423744,,5.65685415267944,0.0,29.4599990844727,2.65734648704529,0.0277777779847383,217.020004272461,0.0,1.69802534580231,0.232675105333328,0.205934926867485,0.0237628296017647,10.5489377975464,-0.100861392915249,1.0724231004715,0.208409935235977
+InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.666170835495,4.34911251068115,2.54415130615234,2.48828125,0.0260087978094816,1.84061539173126,2.35380864143372,0.98825889825821,39.1493873596191,2.0,7.7590389251709,0.641666293144226,3.46349477767944,0.615596115589142,1.0,6.87156677246094,0.0,62.6800003051758,6.04374742507935,0.117107070982456,201.070007324219,0.0,7.10094261169434,1.9916273355484,0.436678647994995,0.171335071325302,47.1749382019043,-0.261816471815109,3.29388976097107,2.9832911491394
+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%2C1H3,3.0152735710144,7.93499994277954,3.59655332565308,3.70408153533936,0.0416607372462749,2.1889111995697,2.11449432373047,1.39405238628387,53.9104270935059,2.0,10.8681240081787,0.880340337753296,1.03051054477692,0.594116032123566,1.0,17.0301761627197,0.0,96.3000030517578,8.3823356628418,0.225366085767746,1900.06994628906,0.63245552778244,6.64001226425171,2.33882617950439,0.852550268173218,0.301487296819687,30.0068016052246,-0.433201193809509,5.20849990844727,3.05313563346863
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,3.20000004768372,0.136718511581421,5.33333349227905,-0.0234279092401266,0.0,0.40824830532074,0.0,2.49827718734741,0.0,2.18252205848694,0.0,0.0456435456871986,0.0,0.0,0.5,0.0,53.310001373291,1.67351281642914,0.0,114.029998779297,0.0,0.738165259361267,0.0322748608887196,0.251423269510269,0.0,7.90892601013184,-0.215733915567398,0.281056076288223,0.0322748608887196
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,0.0,4.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.920530200004578,0.0,24.0100002288818,0.0,0.333223581314087,0.0,0.097551591694355,0.0,4.35998821258545,-0.0246754568070173,0.0912870913743973,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,2.22222232818604,0.0,3.0,0.0697282329201698,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,2.95194792747498,0.0,19.0400009155273,0.0,2.99647283554077,1.94381725788116,0.20918470621109,0.0,36.8510131835938,-0.0697282329201698,1.71428573131561,0.0
+InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,3.0,0.0,4.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0599994659424,1.25,0.0,109.019996643066,0.0,0.5,0.0,0.0673389583826065,0.0,4.71997594833374,-0.0168347395956516,0.25,0.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.36120462417603,6.95749998092651,3.20492029190063,3.02140307426453,-0.0209609065204859,2.32557106018066,1.80543994903564,1.33225119113922,47.9851036071777,1.0,10.7621765136719,0.825172066688538,0.717335224151611,0.861536383628845,0.0,25.5196952819824,0.0,66.7600021362305,7.52967071533203,0.148728296160698,1129.0400390625,0.0,5.71003770828247,1.69828367233276,0.378451496362686,0.193665519356728,27.0978755950928,-0.21822714805603,4.31972551345825,2.65164566040039
+InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.206043154001236,4.0,0.661759674549103,2.28571438789368,-0.00462723290547729,0.377105087041855,0.402368932962418,0.106610611081123,8.32892513275146,0.0,3.78362226486206,0.0430331490933895,0.133333340287209,0.0589255653321743,0.0,4.74510288238525,0.0,58.6100006103516,2.86609601974487,0.0320750139653683,234.029998779297,0.0,1.81873166561127,0.257363170385361,0.099979281425476,0.0160375069826841,11.4944448471069,-0.0604820139706135,1.15427267551422,0.257582873106003
+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%2C1H3,1.9637246131897,5.17479181289673,2.44508051872253,2.40000009536743,0.0136532988399267,1.68647444248199,1.29794895648956,1.01064896583557,24.660737991333,1.0,8.04429340362549,0.663553297519684,0.564284384250641,0.619346439838409,1.0,17.9952964782715,0.0,40.5400009155273,5.87382888793945,0.153896108269691,783.030029296875,0.0,4.50619506835938,1.22168064117432,0.167921483516693,0.218667790293694,19.9089260101318,-0.0559106990695,3.32010507583618,1.7175041437149
+InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.3047057390213,2.93877553939819,1.37034583091736,1.75,-0.0425612591207027,0.525758147239685,0.952529728412628,0.312152802944183,36.1596565246582,0.0,4.39026069641113,0.0272772368043661,0.588477849960327,0.222222223877907,0.0,5.11154460906982,0.0,26.0200004577637,3.64421582221985,0.020833333954215,106.040000915527,0.0,3.03394603729248,0.952288031578064,0.103236570954323,0.0828964710235596,33.4982490539551,-0.012208541855216,1.88746237754822,1.34548366069794
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.17420744895935,2.93877553939819,0.982852399349213,1.75,0.000671955232974142,0.630813658237457,0.942809045314789,0.205973982810974,6.33237028121948,0.0,4.380539894104,0.0328614637255669,0.516346037387848,0.222222223877907,0.0,5.65685415267944,0.0,26.0200004577637,3.44337558746338,0.020833333954215,439.010009765625,0.0,2.79305505752563,1.01162731647491,0.0189050417393446,0.0745281279087067,10.3599882125854,-0.00777870789170265,1.88237142562866,0.882540822029114
+InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,4.06783056259155,4.24489784240723,2.02002215385437,2.02040815353394,-0.122439339756966,1.01001107692719,1.4066948890686,0.458130538463593,78.7167434692383,2.0,6.11695098876953,0.13349212706089,0.801852881908417,0.206568524241447,0.0,0.0,0.0,34.1399993896484,4.92348861694336,0.015625,14.0799999237061,0.0,4.0654501914978,2.38675689697266,0.229722589254379,0.0955731347203255,54.4726943969727,0.0272514652460814,3.62600493431091,3.18857359886169
+InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.77934956550598,11.4075002670288,2.69823408126831,7.65052080154419,-0.703916966915131,1.69896376132965,2.64660596847534,0.9185471534729,61.4680061340332,3.0,12.1289386749268,0.492772251367569,0.840790271759033,0.251375645399094,0.0,9.80857467651367,0.0,0.0,8.61942958831787,0.0422115363180637,1453.11999511719,0.0,6.16586446762085,1.22102105617523,1.06620156764984,0.0517708286643028,40.9889869689941,-0.779549896717072,3.97224426269531,1.68742859363556
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,1.08679091930389,5.61224508285522,1.40377366542816,3.515625,0.00106764759402722,0.695703029632568,0.856304705142975,0.35623100399971,41.906608581543,0.0,4.48929786682129,0.214285716414452,0.382951110601425,0.0,0.0,3.61440801620483,0.0,80.9199981689453,5.6267523765564,0.0,397.059997558594,0.0,3.71944761276245,1.00509333610535,0.443036794662476,0.0,101.614059448242,-0.026647724211216,2.78131771087646,1.10625565052032
+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%29,1.79495334625244,4.93827152252197,2.38791012763977,2.419753074646,0.00584734976291656,1.6376713514328,1.21787130832672,0.970469951629639,21.9965553283691,0.0,7.67665481567383,0.622137665748596,0.522997319698334,0.628175258636475,0.0,17.9952964782715,0.0,32.5900001525879,5.69331121444702,0.153896108269691,752.02001953125,0.0,4.33439064025879,1.02373147010803,0.134301453828812,0.218667790293694,18.1344566345215,-0.0770390778779984,3.06816649436951,1.57566940784454
+InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.59486597776413,4.83950614929199,0.614792108535767,4.5,0.155173391103745,0.372521251440048,0.577350258827209,0.0874817743897438,9.90347480773926,0.0,3.26254224777222,0.0,0.333333343267441,0.0,0.0,2.30940103530884,0.0,9.22999954223633,4.04616928100586,0.0,328.029998779297,0.0,2.6831374168396,0.570414543151855,0.268622517585754,0.0,25.1999759674072,-0.0949278473854065,1.76840019226074,0.546750724315643
+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%29,1.59013366699219,5.32544374465942,1.90305685997009,2.55999994277954,-0.234380409121513,1.16443407535553,1.34810972213745,0.610032260417938,29.1673641204834,0.0,7.34548091888428,0.29176852107048,0.55485999584198,0.601661562919617,1.0,4.27112150192261,1.0,141.300003051758,5.19533109664917,0.115754850208759,884.090026855469,0.0,3.9709734916687,1.15856325626373,0.764472544193268,0.145443856716156,22.3122978210449,-0.429035246372223,2.87000226974487,1.46273601055145
+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%2C13-14H2,0.989021480083466,5.10416650772095,1.44647336006165,2.83111119270325,0.0277267191559076,0.99657428264618,1.27614235877991,0.502102375030518,17.660737991333,0.0,7.05539989471436,0.245594993233681,0.462432771921158,0.350732952356339,0.0,15.0080585479736,0.0,92.5,4.75063180923462,0.0481125228106976,601.039978027344,0.0,3.54718971252441,0.852615058422089,0.153069943189621,0.073350615799427,18.268913269043,-0.0342711210250854,2.39420700073242,0.868088901042938
+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%29,0.450009286403656,7.34999990463257,1.28148639202118,5.77777767181396,-0.111889742314816,0.699812471866608,1.10517168045044,0.357243090867996,19.9886741638184,1.0,6.64584970474243,0.205837965011597,0.406117677688599,0.117851130664349,0.0,8.87303447723389,0.0,58.560001373291,5.3227481842041,0.0277777779847383,849.039978027344,0.0,3.55871200561523,0.433609813451767,0.387063324451447,0.0252291187644005,18.6833953857422,-0.155296474695206,1.92988407611847,0.541820108890533
+InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.643736004829407,5.55765581130981,1.28828120231628,3.49519896507263,-0.0238990858197212,0.85411274433136,1.16832792758942,0.352294057607651,15.7162055969238,0.0,6.99524545669556,0.173916861414909,0.398974478244781,0.326454192399979,0.0,12.8742036819458,0.0,87.2900009155273,4.83367490768433,0.0518340393900871,660.039978027344,0.0,3.46182107925415,0.613253593444824,0.167521744966507,0.0649764463305473,17.8544330596924,-0.058197483420372,2.17405438423157,0.60065895318985
+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,2.30344223976135,4.83555555343628,2.19124722480774,2.40000009536743,-0.067031167447567,1.61290204524994,1.60947573184967,0.932097136974335,42.8632583618164,0.0,8.36366748809814,0.555804252624512,0.890355944633484,0.536491930484772,0.0,12.8930206298828,0.0,18.4599990844727,6.39368438720703,0.0520833320915699,270.059997558594,0.0,5.25902843475342,1.91560888290405,0.523164927959442,0.152568072080612,50.3999519348145,-0.147959813475609,3.85741233825684,1.77332270145416
+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%2920,89.2619247436523,2.22222232818604,13.9175109863281,0.449999988079071,-0.709297060966492,11.7746887207031,4.49102544784546,8.83083152770996,258.300506591797,1.0,11.5013885498047,5.95126962661743,4.87904167175293,10.947527885437,0.0,0.0,0.0,17.0699996948242,9.37359142303467,3.82886695861816,205.110000610352,0.0,12.0342350006104,20.1084079742432,0.650667309761047,11.9094018936157,98.9020080566406,0.113576859235764,15.3058862686157,44.4492645263672
+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%29,1.97200894355774,13.1852550506592,3.18227863311768,9.29156303405762,0.00728317257016897,1.94806671142578,3.35184407234192,1.03894066810608,41.6530113220215,2.0,14.2792291641235,0.72589898109436,2.28796982765198,0.194434314966202,0.0,19.7639865875244,0.0,93.0599975585938,10.9468851089478,0.0561312772333622,3497.06005859375,2.13808989524841,9.30609321594238,2.91689682006836,0.661913633346558,0.0477074943482876,36.6468124389648,-0.331661283969879,5.6122579574585,2.63524985313416
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.286372244358063,2.51999998092651,0.586787641048431,1.48760330677032,-0.00265463534742594,0.330187529325485,0.471404522657394,0.087630569934845,2.16618514060974,0.0,3.23902487754822,0.0160375069826841,0.227670907974243,0.16666667163372,0.0,4.29827976226807,0.0,26.0200004577637,2.61602544784546,0.0277777779847383,233.009994506836,0.0,1.85658800601959,0.429558366537094,0.0158196594566107,0.0438152849674225,8.35998821258545,-0.00656501203775406,1.18846142292023,0.323895931243896
+InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,1.3230996131897,3.80622839927673,1.18255412578583,2.25,-0.0566328763961792,0.738050639629364,1.18624353408813,0.228746086359024,28.8221950531006,1.0,5.32084846496582,0.0710627138614655,0.531864583492279,0.198741674423218,0.0,5.67623996734619,0.0,63.3199996948242,3.75500011444092,0.020833333954215,157.050003051758,0.0,2.97611165046692,0.948082387447357,0.272572845220566,0.0696903541684151,29.3344326019287,-0.107843726873398,1.93597447872162,1.09116661548615
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.137870818376541,2.51999998092651,0.464163094758987,1.48760330677032,0.0249763056635857,0.259390205144882,0.471404522657394,0.0496903993189335,2.66418385505676,,3.23902487754822,0.00555555569007993,0.129099443554878,0.16666667163372,,4.29827976226807,0.0,40.4599990844727,2.27456378936768,0.0277777779847383,140.020004272461,0.0,1.48871433734894,0.206806227564812,0.121545106172562,0.0248451996594667,9.54893779754639,-0.0249763056635857,0.881731867790222,0.16243277490139
+InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.444592177867889,3.59999990463257,0.718813240528107,2.21453285217285,-0.0474402830004692,0.427555739879608,0.993793487548828,0.120613142848015,13.2938442230225,2.0,4.80337953567505,0.0325636155903339,0.281375914812088,0.175366476178169,0.0,5.85380077362061,0.0,86.1800003051758,2.90413928031921,0.0240562614053488,214.050003051758,0.0,2.07536292076111,0.43682649731636,0.0961242616176605,0.0385360643267632,13.6289024353027,0.00465727504342794,1.25118947029114,0.44450169801712
+InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.151855111122131,4.79289960861206,0.652855813503265,3.78698229789734,0.0442484207451344,0.406144082546234,0.61237245798111,0.123376287519932,7.99683284759521,0.0,4.47523307800293,0.0527128130197525,0.139235034584999,0.0721687823534012,0.0,3.58146524429321,0.0,68.1399993896484,3.13429045677185,0.0320750139653683,290.040008544922,0.0,1.96463215351105,0.165842562913895,0.143486276268959,0.0160375069826841,12.8544330596924,-0.0931023955345154,1.09902834892273,0.166254609823227
+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%29,0.703365445137024,4.02216053009033,1.17343592643738,1.77514791488647,-0.107535518705845,0.627199828624725,0.674534440040588,0.302488088607788,18.3226222991943,1.0,5.33512830734253,0.147017642855644,0.268401712179184,0.329943060874939,1.0,2.62074136734009,2.00685381889343,84.2300033569336,3.72411274909973,0.0562950782477856,328.070007324219,0.0,2.55646896362305,0.573776125907898,0.320334553718567,0.0619459673762321,15.9343976974487,-0.253942877054214,1.77726233005524,0.745739877223969
+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%29,2.08953762054443,8.34714031219482,2.55776834487915,4.46597480773926,-0.358891546726227,1.70460772514343,2.07798218727112,0.92842161655426,43.2504653930664,4.0,11.2472867965698,0.524735271930695,0.726524353027344,0.550861835479736,0.0,15.4732446670532,0.534522473812103,,7.28076982498169,0.0763120427727699,921.090026855469,0.0,5.50932645797729,1.37897574901581,0.746505558490753,0.127887472510338,30.7267780303955,-0.285902768373489,3.80561757087708,1.73463225364685
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,3.20000004768372,0.0707106813788414,3.0,-0.00616778479889035,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.92166829109192,0.0,0.15811388194561,0.0,0.0,1.0,0.0,32.5900001525879,1.98426699638367,0.0,166.020004272461,0.0,1.18882751464844,0.228824555873871,0.0238622296601534,0.0,7.13445711135864,0.00603731954470277,0.682377934455872,0.0707106813788414
+InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.459032356739044,4.88888883590698,0.943641483783722,2.77777767181396,-0.0862112641334534,0.557740330696106,0.636082768440247,0.215496212244034,15.6565818786621,0.0,4.74108362197876,0.0779455080628395,0.186996042728424,0.107038088142872,0.0,6.5518536567688,0.0,53.310001373291,3.75086307525635,0.0277777779847383,397.029998779297,0.0,2.27777886390686,0.380551904439926,0.244370818138123,0.0252291187644005,13.9089260101318,-0.117517873644829,1.4420211315155,0.477492660284042
+InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.678319931030273,4.13265323638916,1.17254662513733,2.5,-0.126084014773369,0.717824399471283,0.6910440325737,0.312392085790634,10.7711162567139,1.0,4.41738939285278,0.0929336994886398,0.3673355281353,0.131445854902267,1.0,3.94154000282288,0.0,,3.69664263725281,0.0456435456871986,466.029998779297,0.0,2.74740242958069,0.566248655319214,0.376165568828583,0.0684653222560883,12.9089260101318,-0.267198204994202,1.78940272331238,0.67358535528183
+InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.567660868167877,4.13265323638916,0.957914292812347,2.5,0.0150541979819536,0.611454904079437,0.70412415266037,0.288109511137009,12.8381261825562,0.0,4.44497632980347,0.107496738433838,0.342325538396835,0.107038088142872,0.0,6.4474196434021,0.0,75.5400009155273,3.91264510154724,0.0215165745466948,331.029998779297,0.0,2.68522787094116,0.626533687114716,0.118569627404213,0.0259728021919727,17.847728729248,-0.0509822368621826,1.71044015884399,0.567628145217896
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.462386935949326,5.91499996185303,1.29377436637878,3.5,-0.00537424627691507,0.855744063854218,0.61237245798111,0.347172290086746,14.1627397537231,1.0,6.0347375869751,0.18889881670475,0.241202265024185,0.19001992046833,0.0,10.1704950332642,0.0,41.4599990844727,4.63823175430298,0.0598527938127518,466.029998779297,0.0,3.12918663024902,0.392278760671616,0.073395237326622,0.0423489958047867,16.4944458007812,-0.00834529846906662,2.03517818450928,0.454688489437103
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.50458174943924,2.72222232818604,0.726155757904053,1.70414197444916,-0.00937795545905828,0.444296807050705,0.760079681873322,0.13738726079464,8.72638034820557,0.0,3.87279200553894,0.00801875349134207,0.355648905038834,0.20412415266037,0.0,5.85380077362061,0.0,52.0400009155273,2.88233089447021,0.0240562614053488,184.029998779297,0.0,2.20967483520508,0.48582935333252,0.0605827607214451,0.0550550147891045,17.4327297210693,-0.0120040671899915,1.28393113613129,0.461769163608551
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.158441662788391,4.83950614929199,0.583597242832184,3.55555558204651,-0.0075646466575563,0.218873172998428,0.5,0.0,8.494553565979,2.0,3.20102000236511,0.0,0.12855489552021,0.0,0.0,2.38110160827637,0.0,34.1399993896484,3.05344557762146,0.0,289.029998779297,0.0,1.71437311172485,0.27824130654335,0.0521444082260132,0.0,10.9089260101318,-0.00174343504477292,1.0364955663681,0.297906488180161
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,1.0,0.105409257113934,0.639999985694885,0.0379717871546745,0.0,0.20412415266037,0.0,0.0,0.0,1.85162401199341,0.0,0.117851130664349,0.0,0.0,2.0,0.0,32.7599983215332,1.65710175037384,0.0,101.019996643066,0.0,1.13791596889496,0.0527046285569668,0.277053087949753,0.0,6.54893827438354,-0.100388512015343,0.439337313175201,0.0
+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%2C1-4H3,5.15105819702148,10.5433883666992,5.06989574432373,6.0357141494751,-0.183417841792107,3.79962778091431,2.3577835559845,2.59690475463867,50.8661346435547,2.0,12.8519191741943,1.77381491661072,1.41102302074432,0.516591250896454,0.0,26.1195201873779,0.0,72.8300018310547,11.2594976425171,0.105379417538643,3677.05004882812,0.0,9.3550271987915,2.73944330215454,0.620561122894287,0.245634317398071,32.8723449707031,-0.307272553443909,6.93497276306152,3.91983461380005
+InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.623713552951813,3.3950617313385,0.670612394809723,1.5625,-0.0930194854736328,0.332821518182755,1.15470051765442,0.12077809125185,21.2149410247803,0.0,5.154700756073,0.0181029047816992,0.333319813013077,0.222222223877907,0.0,0.0,0.0,52.0400009155273,2.83327913284302,0.015625,124.059997558594,0.0,2.08327913284302,0.622966289520264,0.349991887807846,0.0416649766266346,18.7281532287598,-0.00840282440185547,1.33128607273102,0.608342826366425
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,4.48148155212402,0.70710676908493,2.72108840942383,-0.00685753207653761,0.364276707172394,0.0,0.213388353586197,18.0132789611816,,3.12132024765015,0.119638346135616,0.0,0.0,,5.85380077362061,0.0,68.2799987792969,4.37132024765015,0.0,205.059997558594,0.0,2.56066012382507,0.0,0.115718580782413,0.0,16.8178520202637,0.00488941185176373,1.43566012382507,0.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,2.25,0.0,4.0,-7.99172357801581e-06,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.20412415266037,0.0,0.0,1.0,0.0,0.0,1.55047678947449,0.0,124.0,0.0,1.05047678947449,0.144337564706802,0.00146101729478687,0.0,5.0,-0.000482969044242054,0.348461717367172,0.0
+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%29,1.73180627822876,6.40582704544067,2.22429800033569,3.27662110328674,0.172561839222908,1.63042032718658,1.36557853221893,0.91250216960907,37.893138885498,0.0,8.83007526397705,0.525207579135895,0.580405831336975,0.214363172650337,0.0,17.0809097290039,0.0,65.1800003051758,6.41516447067261,0.0561312772333622,709.049987792969,0.0,4.78530979156494,1.01429498195648,0.37039378285408,0.0661011636257172,29.98166847229,-0.186526447534561,3.21336913108826,1.33400309085846
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.63265311717987,0.649519026279449,0.979591846466064,0.00833440199494362,0.144337564706802,0.288675129413605,0.0,0.0,0.0,2.38962864875793,0.0,0.144337564706802,0.0,0.0,1.0,0.0,25.7800006866455,2.36180734634399,0.0721687823534012,226.020004272461,0.0,1.62993609905243,0.20412415266037,0.126900359988213,0.0,6.71997594833374,-0.0846203714609146,1.02604758739471,0.216506347060204
+InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,1.63378167152405,6.80529308319092,2.48328709602356,3.48444437980652,-0.10970252007246,1.79604709148407,0.68014669418335,0.84502524137497,27.4318542480469,1.0,6.75906276702881,0.519906163215637,0.34552201628685,0.117851130664349,0.0,12.4115562438965,0.0,,6.18834066390991,0.10424380004406,1097.03002929688,0.0,4.46791315078735,0.864102184772491,0.349337607622147,0.0601851865649223,18.9089260101318,-0.201580375432968,3.36460781097412,1.33257591724396
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.272350877523422,4.79289960861206,0.517270445823669,4.44444465637207,-0.253500878810883,0.284269422292709,1.33502495288849,0.146458253264427,22.2203903198242,1.0,4.45028877258301,0.0,0.553819298744202,0.0,0.0,1.0,0.0,54.5699996948242,3.57076072692871,0.0,179.070007324219,0.0,2.79270768165588,0.504617691040039,0.62253075838089,0.0,35.1737976074219,-0.606948912143707,1.21125984191895,0.386088639497757
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.11569237709045,3.40828394889832,1.18412029743195,1.99111115932465,0.088327907025814,0.802286446094513,0.70412415266037,0.429510623216629,27.2384014129639,0.0,4.09142303466797,0.0621117502450943,1.01856088638306,0.267528623342514,0.0,2.94168281555176,0.0,38.689998626709,4.50303983688354,0.050458237528801,351.040008544922,0.0,4.28472709655762,1.12669742107391,0.448450475931168,0.108646027743816,122.962066650391,-0.232230767607689,1.93882322311401,0.96075040102005
+InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.467351496219635,3.40828394889832,0.856784701347351,1.99111115932465,0.139335572719574,0.554460108280182,0.675528645515442,0.192049995064735,8.10283660888672,1.0,4.04189395904541,0.0339391753077507,0.292471557855606,0.184195280075073,0.0,5.41988611221313,0.0,66.7600021362305,3.16990160942078,0.0340206921100616,310.040008544922,0.0,2.32415080070496,0.478354722261429,0.506349146366119,0.0531596653163433,13.0978765487671,-0.115065477788448,1.49394929409027,0.445083528757095
+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%29,1.9278998374939,5.10416650772095,2.04045033454895,2.07999992370605,-0.221301794052124,1.1406843662262,1.00236427783966,0.505922913551331,30.8710651397705,0.0,6.53385829925537,0.262227296829224,0.510998368263245,0.244569525122643,0.0,7.9133334159851,0.0,65.1800003051758,5.24822664260864,0.0497526861727238,721.039978027344,0.5,3.72977161407471,1.4493944644928,0.32059434056282,0.0531877316534519,18.268913269043,-0.212544590234756,3.00131630897522,2.14442944526672
+InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.23841691017151,2.93877553939819,1.0050995349884,2.28571438789368,-0.0006580536137335,0.575332462787628,1.51036298274994,0.221057251095772,18.7104244232178,0.0,4.70095920562744,0.109108947217464,1.77655053138733,0.0510310381650925,0.0,3.04182171821594,0.0,0.0,3.86152362823486,0.0320750139653683,135.029998779297,0.0,4.14501667022705,1.49315965175629,0.125463396310806,0.0160375069826841,33.1382598876953,-0.0871755108237267,1.75576961040497,1.47436606884003
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.111803397536278,0.0,0.0,0.0,0.0,44.0800018310547,0.973606824874878,0.0,52.0200004577637,0.0,0.585410177707672,0.0,0.0965122357010841,0.0,5.13445711135864,-0.0441818237304688,0.0,0.0
+InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,4.0,0.0645497217774391,4.0,0.0199202615767717,0.0,0.0,0.0,1.55346596240997,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,58.2799987792969,1.45845627784729,0.0,124.029998779297,0.0,0.677730917930603,0.0,0.123426102101803,0.0,6.49444532394409,-0.0285770501941442,0.256140977144241,0.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.220622062683105,6.0,-0.0030517578125,0.0903391689062119,0.0,0.0261891391128302,3.33209204673767,1.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,2.14638590812683,0.0,154.009994506836,0.0,1.04676640033722,0.0,0.139346495270729,0.0,7.77446889877319,-0.0563381053507328,0.493239730596542,0.0
+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%2C1H2,29.6060199737549,2.68698358535767,8.34370040893555,0.79778391122818,-0.0783612951636314,6.72481441497803,2.89746475219727,5.05574607849121,115.977783203125,0.0,9.94612407684326,3.38407611846924,2.91401886940002,3.69101715087891,0.0,4.0,0.0,12.5299997329712,8.51693153381348,1.21997487545013,619.070007324219,0.0,9.5818338394165,9.88798713684082,0.419459044933319,3.18710446357727,66.0509872436523,-0.074646882712841,10.0797109603882,17.6573753356934
+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,2.10089945793152,6.43787002563477,2.30640721321106,3.75,0.0022034936118871,1.57383978366852,1.35512804985046,0.80751383304596,43.5173721313477,0.0,7.86127090454102,0.59917026758194,0.928559720516205,0.262891709804535,0.0,17.8274536132812,0.0,0.0,6.66052103042603,0.0555555559694767,423.040008544922,0.0,5.47146129608154,1.40305531024933,0.107385769486427,0.0907718539237976,48.8510131835938,-0.049003891646862,3.33669304847717,1.83879125118256
+InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,2.49317145347595,7.69526624679565,2.68220210075378,4.5,-0.0455352440476418,1.76520574092865,1.69935870170593,0.932032406330109,36.3268280029297,3.0,7.95136165618896,0.455118477344513,0.762588500976562,0.0897791907191277,1.0,7.83986806869507,0.0,83.0599975585938,7.07509803771973,0.0277777779847383,1102.06005859375,0.0,5.32271289825439,1.68071365356445,0.399450480937958,0.0379752777516842,28.5856170654297,-0.253402143716812,3.76006984710693,2.18480658531189
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.479999989271164,0.0,0.444444447755814,0.0,0.0,0.288675129413605,0.0,0.0,0.0,1.68252193927765,0.0,0.16666667163372,0.0,0.0,1.0,0.0,12.5299997329712,1.50997591018677,0.0,88.0100021362305,0.0,1.1439505815506,0.0,0.174877882003784,0.0,4.77446889877319,-0.0811988413333893,0.333333343267441,0.0
+InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.313606858253479,4.79289960861206,0.928285896778107,2.84444451332092,0.0108065456151962,0.554412066936493,0.40824830532074,0.264534413814545,8.33209228515625,0.0,4.08367490768433,0.120558328926563,0.185892507433891,0.117851130664349,0.0,7.00378656387329,0.0,9.22999954223633,3.60378956794739,0.0277777779847383,419.010009765625,0.0,2.3408739566803,0.350732952356339,0.153706252574921,0.0309820845723152,11.7744693756104,-0.0876566246151924,1.53909397125244,0.374536633491516
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,7.0,0.288675129413605,7.19999980926514,0.0206244084984064,0.143728733062744,0.0,0.0589255653321743,4.33237028121948,0.0,2.41421365737915,0.020833333954215,0.0,0.0,0.0,0.0,0.0,24.0599994659424,2.59010004997253,0.0,305.019989013672,0.0,1.33915197849274,0.0,0.0685958787798882,0.0,8.7199764251709,-0.0197550412267447,0.617799282073975,0.0
+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%2C1-2H3,18.5774345397949,8.86965942382812,9.58610534667969,2.84879469871521,-0.233334645628929,7.93441390991211,4.60733795166016,6.32856273651123,163.77799987793,4.0,20.2949256896973,4.88855934143066,2.38955235481262,2.13546872138977,0.0,9.4207944869995,0.0,230.119995117188,13.2279529571533,0.451509565114975,3319.1201171875,0.63245552778244,12.1824855804443,6.40156602859497,1.00753128528595,1.11588370800018,51.293628692627,-0.159582078456879,10.8157520294189,11.7946004867554
+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%29,0.477456748485565,9.1065092086792,1.28039717674255,7.02551031112671,0.100199893116951,0.785942196846008,1.5618349313736,0.372565031051636,22.6538467407227,2.0,8.50599575042725,0.162169173359871,0.453576654195786,0.107038088142872,0.0,10.774712562561,0.0,145.240005493164,5.73145961761475,0.0277777779847383,845.080017089844,0.0,4.00574350357056,0.690913677215576,0.549073815345764,0.0277777779847383,24.9523086547852,-0.234708294272423,2.44205474853516,0.537046194076538
+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%2C1H3,2.07993912696838,7.51300716400146,2.27206492424011,3.85484838485718,0.107853390276432,1.59427058696747,1.66637456417084,0.945567429065704,41.5527610778809,1.0,8.96933937072754,0.489224970340729,0.816502928733826,0.25,0.0,15.5791988372803,0.0,46.5299987792969,7.1542649269104,0.0555555559694767,876.049987792969,0.25,5.31753778457642,1.5047060251236,0.443100184202194,0.0907718539237976,38.7489128112793,-0.200362741947174,3.59878826141357,1.81020605564117
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,3.57990097999573,5.32544374465942,2.48529291152954,2.55999994277954,0.0268668755888939,1.57658743858337,1.32092034816742,0.923287570476532,51.1818656921387,0.0,7.36788129806519,0.493792295455933,0.89687442779541,0.374108165502548,0.0,12.614465713501,0.0,0.0,6.48943424224854,0.0448895953595638,257.049987792969,0.0,5.27258253097534,2.45212435722351,0.142714470624924,0.147867605090141,55.5637664794922,-0.0231912191957235,4.38945341110229,2.89048099517822
+InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,21.9400005340576,1.20710682868958,0.0,58.0099983215332,0.0,0.75,0.0,0.0693461298942566,0.0,3.35998797416687,-0.0346730649471283,0.0,0.0
+InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,3.0,0.0,4.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5653373003006,0.0,52.0099983215332,0.0,0.711297810077667,0.0,0.0276564415544271,0.0,11.7127532958984,-0.0138107100501657,0.377964466810226,0.0
+InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,2.25,0.0,4.0,0.0343277901411057,0.0,0.40824830532074,0.0,0.0,1.0,1.80209517478943,0.0,0.377964466810226,0.0,0.0,1.0,0.0,17.0699996948242,1.80103957653046,0.0,61.0200004577637,0.0,1.50203418731689,0.154303357005119,0.191449820995331,0.0,13.4872226715088,-0.0466516055166721,0.290386110544205,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.182246178388596,3.11111116409302,0.95886468887329,1.79999995231628,-0.0211913622915745,0.632076680660248,0.20412415266037,0.111535504460335,3.83036923408508,1.0,2.91228413581848,0.0288675129413605,0.100000001490116,0.0721687823534012,1.0,0.0,1.0,32.6699981689453,3.01502966880798,0.079056940972805,268.029998779297,0.0,2.09597301483154,0.182246178388596,0.0583950057625771,0.0353553406894207,9.49444484710693,-0.0322024784982204,1.44792556762695,0.207735031843185
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.15731143951416,1.83673465251923,5.42447853088379,0.87791496515274,-0.274789959192276,2.27683997154236,1.02923774719238,0.804984450340271,12.0,0.0,5.18884658813477,0.0,2.00590062141418,2.00969266891479,3.0,0.0,0.0,50.9300003051758,6.84053421020508,1.13841998577118,515.049987792969,0.0,7.56757068634033,5.20491981506348,0.229506134986877,3.33132171630859,23.8581314086914,-0.193208903074265,7.19453144073486,6.78556060791016
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.2650591135025,7.51300716400146,1.88724064826965,5.0,0.169727668166161,1.39911377429962,2.16528463363647,0.789021730422974,24.2801055908203,1.0,9.48271465301514,0.408807784318924,1.17739188671112,0.23848395049572,0.0,15.3864774703979,0.0,46.5299987792969,6.9837646484375,0.0555555559694767,1101.0400390625,2.0,5.7443904876709,1.57439541816711,0.410672515630722,0.0789166688919067,31.0361614227295,-0.180446445941925,3.49818754196167,1.28462183475494
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06290197372437,0.0,19.0100002288818,0.0,0.462910056114197,0.0,0.0278811901807785,0.0,10.7127532958984,-0.0112892696633935,0.0,0.0
+InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.50889050960541,0.0,43.0099983215332,0.0,0.801783740520477,0.0,0.0441656224429607,0.0,10.7127532958984,-0.01770244166255,0.0,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.09583687782288,0.0,43.0099983215332,0.0,1.38873016834259,0.0,0.0293095912784338,0.0,46.2580909729004,-0.0118375355377793,0.0,0.0
+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%2B1,1.01169955730438,6.25,1.76062476634979,3.72889423370361,-0.00092504604253918,1.08660686016083,1.15082406997681,0.503806471824646,22.5710258483887,0.0,7.34785556793213,0.28986594080925,0.454462468624115,0.334931492805481,1.0,8.36483192443848,1.0,,5.3290376663208,0.0887164399027824,817.059997558594,0.0,3.93136715888977,0.805393815040588,0.340355277061462,0.0786565616726875,20.4033718109131,-0.151437699794769,2.61842560768127,1.00985062122345
+InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.258594483137131,2.51999998092651,0.670121014118195,1.79999995231628,0.00362551980651915,0.318447262048721,0.577350258827209,0.115408346056938,3.33237051963806,0.0,3.37694931030273,0.0,0.262891709804535,0.16666667163372,0.0,5.11154460906982,0.0,26.0200004577637,2.61004233360291,0.0277777779847383,233.009994506836,0.0,1.91413795948029,0.28322646021843,0.0166525710374117,0.0438152849674225,8.35998821258545,-0.00609220378100872,1.04212951660156,0.335636228322983
+InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,2.25,0.0,4.0,0.0210432112216949,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.462910056114197,0.0,0.0,1.0,0.0,0.0,2.44203591346741,0.0,80.0199966430664,0.0,1.98872208595276,0.524890661239624,0.0941488593816757,0.0,20.4255065917969,-0.0215894691646099,0.98780071735382,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.496450453996658,5.36507940292358,1.20782077312469,3.5,-0.00412372127175331,0.82675552368164,0.98559856414795,0.312006711959839,12.9965543746948,0.0,6.48749780654907,0.158763229846954,0.328532844781876,0.284517794847488,0.0,12.3619976043701,0.0,61.2700004577637,4.62833309173584,0.0555555559694767,574.030029296875,0.0,3.24013328552246,0.447398453950882,0.147786676883698,0.054755475372076,16.4944458007812,-0.058946006000042,1.99590170383453,0.456324309110641
+InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.100263215601444,3.11111116409302,0.531606316566467,1.79999995231628,-0.00188819470349699,0.301961034536362,0.20412415266037,0.0632261782884598,3.66418385505676,,2.91228413581848,0.0151203069835901,0.096225045621395,0.0721687823534012,,3.96540641784668,0.0,17.0699996948242,2.43506097793579,0.0320750139653683,140.009994506836,0.0,1.5285347700119,0.150394827127457,0.137378633022308,0.0185185186564922,8.77446937561035,-0.0562431924045086,0.935655236244202,0.14158596098423
+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%2C1-3H2,33.6108856201172,3.55265307426453,7.54607057571411,1.03198063373566,-0.167060121893883,4.97209644317627,2.72565174102783,2.70948314666748,155.065765380859,0.0,8.27232646942139,1.09570550918579,2.90192461013794,2.1923816204071,0.0,2.0800838470459,0.0,0.0,8.40200519561768,0.590085685253143,423.079986572266,1.63299322128296,8.62400817871094,10.8987169265747,0.390820860862732,2.27311015129089,79.7020263671875,-0.0220521669834852,9.730149269104,20.5641345977783
+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%2C2-3H3,0.0,3.20000004768372,0.0707106813788414,3.0,-0.00616778479889035,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.92166829109192,0.0,0.15811388194561,0.0,0.0,1.0,0.0,32.5900001525879,1.98426699638367,0.0,166.020004272461,0.0,1.18882751464844,0.228824555873871,0.0238622296601534,0.0,7.13445711135864,0.00603731954470277,0.682377934455872,0.0707106813788414
+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%29,0.506179809570312,4.13265323638916,1.08458745479584,2.84444451332092,-0.0777667835354805,0.531938850879669,0.78147441148758,0.323128581047058,17.113899230957,0.0,4.57215070724487,0.0703119933605194,0.283186197280884,0.184195280075073,0.0,4.24583578109741,0.0,84.8099975585938,3.92686486244202,0.0144337564706802,331.040008544922,0.0,2.66748070716858,0.347735911607742,0.214425042271614,0.0360260978341103,18.6221981048584,-0.158298835158348,1.46000862121582,0.562226474285126
+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%2C1-6H3,1.647620677948,18.7438011169434,3.74768924713135,14.6049385070801,-0.315349072217941,2.65587759017944,1.5391491651535,1.55447995662689,50.454418182373,1.0,10.6761922836304,0.656019508838654,0.795037984848022,0.0,0.0,10.8426628112793,0.0,54.5699996948242,12.8788938522339,0.0,5429.0498046875,0.0,9.0019006729126,1.58600425720215,0.549830913543701,0.0,37.748291015625,-0.580230355262756,6.38438177108765,1.67810106277466
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.171958014369011,5.76000022888184,0.544130742549896,7.0,-0.0329196527600288,0.217594742774963,0.696923434734344,0.0920976400375366,9.66045951843262,1.0,3.87694931030273,0.0481125228106976,0.467173844575882,0.0,0.0,2.70160007476807,0.0,26.2999992370605,3.42992234230042,0.0,439.019989013672,0.0,2.5696587562561,0.279811501502991,0.273057341575623,0.0,11.5489377975464,-0.176942571997643,0.937087059020996,0.282820582389832
+InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,39.0488357543945,2.77777767181396,6.67425060272217,0.87111109495163,-0.179445207118988,4.2209939956665,3.64054441452026,2.21372103691101,128.642578125,0.0,8.90010547637939,0.772060513496399,3.93717741966248,2.29086518287659,0.0,0.0,0.0,0.0,7.48723745346069,0.594636619091034,457.070007324219,6.08914184570312,9.32194328308105,13.6429405212402,0.346211612224579,2.39115405082703,70.9892730712891,-0.0114130768924952,9.7920207977295,23.1522674560547
+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%2C1H2,29.7396392822266,3.17896270751953,7.46047782897949,0.998959422111511,-0.0686454325914383,5.9508228302002,2.80291223526001,4.23353624343872,124.881561279297,0.0,8.97211360931396,2.29388308525085,2.99182367324829,2.45943522453308,0.0,3.14734530448914,0.0,0.0,8.35483455657959,0.810432255268097,370.079986572266,0.0,9.29447555541992,10.2446041107178,0.342368513345718,2.47151970863342,79.7020263671875,-0.0140093760564923,9.79196166992188,17.654426574707
+InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,1.20681965351105,3.2925169467926,1.79905605316162,1.33333337306976,0.00125647673849016,1.23806965351105,0.605498850345612,0.638793885707855,13.3323707580566,0.0,5.65248489379883,0.383959472179413,0.288675129413605,0.606913268566132,0.0,13.1604700088501,0.0,12.8900003433228,4.404700756073,0.127724334597588,420.010009765625,0.0,3.21616744995117,0.705341815948486,0.0349450334906578,0.159722223877907,13.3599882125854,-0.0155909238383174,2.41363930702209,1.06618571281433
+InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,1.0321387052536,5.36507940292358,1.70614719390869,3.22560000419617,-0.00656332075595856,1.16762638092041,0.89516818523407,0.562440574169159,18.5676593780518,0.0,6.39532566070557,0.275334179401398,0.473445147275925,0.256364077329636,0.0,13.483832359314,0.0,20.2299995422363,5.14637756347656,0.0561312772333622,519.02001953125,0.0,3.87184524536133,0.725418746471405,0.0822494700551033,0.0777263268828392,23.4872226715088,-0.0272793807089329,2.51403856277466,0.890861690044403
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.466113746166229,3.40828394889832,0.853774070739746,1.99111115932465,0.0512384288012981,0.443124085664749,0.6910440325737,0.219724088907242,7.83064794540405,0.0,4.06383609771729,0.0253119710832834,0.308925569057465,0.184195280075073,0.0,5.85380077362061,0.0,35.25,3.1390814781189,0.0240562614053488,351.019989013672,0.0,2.24540448188782,0.464345902204514,0.1712396889925,0.0477660782635212,11.1344566345215,-0.0904800891876221,1.3852037191391,0.529958724975586
+InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0272165518254042,4.16666650772095,0.209353268146515,3.83999991416931,0.0497656837105751,0.0272165518254042,0.288675129413605,0.0,3.33209204673767,1.0,2.30209517478943,0.0,0.115470051765442,0.0,1.0,0.0,1.0,32.6699981689453,1.97666394710541,0.0,154.029998779297,0.0,1.05274713039398,0.113807119429111,0.243262007832527,0.0,8.49444484710693,-0.122406773269176,0.450156480073929,0.093883216381073
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,1.44000005722046,0.510310351848602,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,2.0773503780365,0.0,149.009994506836,0.0,1.31947922706604,0.0,0.168022021651268,0.0,5.77446889877319,-0.0895852074027061,0.82735025882721,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,2.15956854820251,8.39273357391357,2.87698173522949,3.81944441795349,-0.0513858273625374,2.0102436542511,1.07653844356537,1.13316130638123,42.7606887817383,2.0,9.47519779205322,0.694051146507263,0.456542521715164,0.63146436214447,2.0,18.2539119720459,0.0,40.6199989318848,8.01674842834473,0.137000188231468,1519.0400390625,0.0,5.66599464416504,1.10123932361603,0.333959251642227,0.149133294820786,25.268913269043,-0.116292379796505,4.06157636642456,1.6854362487793
+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%29,3.30403399467468,8.859375,3.4562087059021,5.43751811981201,-0.146365493535995,2.37260508537292,4.316565990448,1.50258469581604,63.9806175231934,5.0,14.2640657424927,0.851229310035706,1.50568604469299,0.469878643751144,0.0,18.0072765350342,0.0,166.960006713867,9.76341724395752,0.0661547183990479,1397.10998535156,0.0,8.00751972198486,2.41072583198547,0.606836438179016,0.158829405903816,47.3967666625977,-0.224177345633507,5.21145153045654,2.79015517234802
+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%29,0.425063639879227,5.02422142028809,1.02552545070648,3.32409977912903,-0.118189662694931,0.456179112195969,1.04433107376099,0.225328728556633,16.5437164306641,1.0,5.57005214691162,0.0981440246105194,0.425910323858261,0.243120849132538,1.0,1.31037068367004,1.59054148197174,17.0699996948242,3.95189094543457,0.0558150969445705,573.070007324219,0.0,2.96202850341797,0.543313920497894,0.41605669260025,0.0539997443556786,15.9343976974487,-0.17573007941246,1.61036562919617,0.594139099121094
+InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.402675300836563,4.88888883590698,0.937170565128326,2.77777767181396,0.0191010106354952,0.545987129211426,0.606493055820465,0.269775480031967,10.9962759017944,0.0,4.57458591461182,0.13450999557972,0.238802030682564,0.107038088142872,0.0,8.42163562774658,0.0,29.4599990844727,3.7221953868866,0.0277777779847383,444.019989013672,0.0,2.45369935035706,0.495079547166824,0.235021412372589,0.027377737686038,13.5489377975464,-0.123096518218517,1.68058359622955,0.491834759712219
+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%29,0.666209399700165,7.34999990463257,1.30994391441345,5.26446294784546,0.006625821813941,0.852125883102417,1.01474142074585,0.436431765556335,19.3254795074463,1.0,6.52986717224121,0.211846768856049,0.540890634059906,0.107038088142872,0.0,8.42557334899902,0.0,53.1599998474121,5.42597389221191,0.0277777779847383,985.039978027344,0.0,3.92863917350769,0.599646627902985,0.240192621946335,0.0335307456552982,17.8544330596924,-0.121795050799847,2.10518312454224,0.650233328342438
+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%2C1-2H3,1.18211340904236,12.3688888549805,2.53094530105591,7.42439746856689,0.398305952548981,1.64000129699707,0.666666686534882,0.97466778755188,30.9851036071777,0.0,9.20195770263672,0.5744309425354,0.321975260972977,0.312285453081131,0.0,11.9529457092285,0.0,46.1500015258789,8.99367046356201,0.0548540242016315,2473.05004882812,0.0,5.85506391525269,0.736499011516571,0.837394177913666,0.0733043998479843,27.8723449707031,-0.519023835659027,3.85796165466309,1.02304577827454
+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%2C1-4H3,0.912182211875916,18.3673477172852,2.90082335472107,15.7526750564575,-0.0349373295903206,1.89997231960297,0.98559856414795,1.04085147380829,31.3209190368652,2.0,9.48250579833984,0.427991777658463,0.526099443435669,0.0,0.0,12.4563493728638,0.0,52.5999984741211,10.8788709640503,0.0,3839.0400390625,0.0,7.40613651275635,1.03025674819946,0.536209285259247,0.0,29.0978755950928,-0.334569275379181,5.05840015411377,1.02661406993866
+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%2C1-2H3,1.42745113372803,5.10416650772095,1.71052324771881,2.83111119270325,-0.00530712259933352,1.18796277046204,1.27614235877991,0.627955734729767,16.3323707580566,0.0,7.05539989471436,0.329027146100998,0.622008442878723,0.350732952356339,0.0,15.0080585479736,0.0,52.0400009155273,5.30341815948486,0.0481125228106976,849.02001953125,0.0,4.14273452758789,1.2087961435318,0.0316393189132214,0.0999465584754944,16.7199764251709,-0.0131299579516053,2.87293410301208,1.19862878322601
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0240562614053488,4.16666650772095,0.201184466481209,3.83999991416931,-0.0217447988688946,0.0589255653321743,0.288675129413605,0.0,3.33209204673767,1.0,2.30209517478943,0.0,0.0481125228106976,0.0,0.0,1.41421353816986,0.0,26.2999992370605,2.10095357894897,0.0,154.020004272461,0.0,0.956172466278076,0.0680413842201233,0.272876739501953,0.0,8.54893779754639,-0.183973640203476,0.453263133764267,0.0580769516527653
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.499412149190903,2.51999998092651,0.681525647640228,1.79999995231628,-0.00136178592219949,0.59917026758194,0.577350258827209,0.125988155603409,5.90347480773926,0.0,3.3650438785553,0.0,0.377964466810226,0.16666667163372,0.0,5.65685415267944,0.0,0.0,2.95526051521301,0.0277777779847383,88.0199966430664,0.0,2.30930733680725,0.436435788869858,0.0509229935705662,0.0629940778017044,23.4255065917969,-0.0152897946536541,1.30749583244324,0.344206035137177
+InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,5.0,0.278838753700256,5.33333349227905,-0.000586941547226161,0.102062076330185,0.0,0.0,2.33237051963806,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,2.34933519363403,0.0,259.019989013672,0.0,1.30767750740051,0.0,0.0258236769586802,0.0,6.71997594833374,-0.00787865929305553,0.674667656421661,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0248451996594667,2.34375,0.402544885873795,1.1851851940155,0.107042357325554,0.107501164078712,0.20412415266037,0.0248451996594667,2.66418385505676,0.0,2.55873084068298,0.0,0.0833333358168602,0.102062076330185,0.0,2.82842707633972,0.0,33.3699989318848,2.06494927406311,0.0277777779847383,127.019996643066,0.0,1.23747742176056,0.133492842316628,0.262317299842834,0.0124225998297334,8.54893779754639,-0.106095008552074,0.735937893390656,0.126366481184959
+InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.212132036685944,7.11111116409302,0.759674251079559,5.53086423873901,0.304942548274994,0.300000011920929,0.20412415266037,0.0670820400118828,10.9925518035889,0.0,3.23205089569092,0.0,0.15811388194561,0.0,1.0,0.0,0.0,63.9300003051758,3.39736652374268,0.0,486.040008544922,0.0,2.01246118545532,0.335410207509995,0.370013624429703,0.0,12.6833953857422,-0.152977347373962,1.24868333339691,0.387170821428299
+InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,6.0,0.429388910531998,6.0,0.164972424507141,0.231455028057098,0.0,0.131222665309906,6.90347480773926,0.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,3.18091773986816,0.0,154.029998779297,0.0,1.74626588821411,0.0,0.281933844089508,0.0,23.1999759674072,-0.113645315170288,0.751585185527802,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,2.25,0.0,4.0,-0.0428490415215492,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,53.310001373291,1.08597922325134,0.0,61.0299987792969,0.0,0.509276688098907,0.0456435456871986,0.259615421295166,0.0,6.90892601013184,-0.229266658425331,0.193349167704582,0.0
+InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.335171967744827,3.40828394889832,0.688795149326324,2.28571438789368,-0.00359321758151054,0.464182257652283,0.788675129413605,0.191982254385948,9.44629096984863,2.0,4.26396894454956,0.0202860198915005,0.300785630941391,0.131445854902267,0.0,5.65685415267944,0.0,34.1399993896484,2.97706913948059,0.0277777779847383,106.040000915527,0.0,2.16996240615845,0.408175408840179,0.082793116569519,0.043919637799263,19.6216793060303,-0.00583294266834855,1.28942108154297,0.335099399089813
+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%29,2.08670425415039,5.78000020980835,2.31329822540283,2.49215793609619,-0.0747206136584282,1.50150609016418,1.23125290870667,0.722434997558594,37.0965042114258,0.0,8.22828578948975,0.418590992689133,0.4915931224823,0.541706025600433,0.0,12.3981561660767,0.0,65.1800003051758,5.91300821304321,0.111510708928108,747.039978027344,0.0,4.28967475891113,1.21802508831024,0.301696985960007,0.0945532098412514,21.268913269043,-0.235018447041512,3.18034100532532,1.87801253795624
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.00145995616913,3.3950617313385,1.35858237743378,1.5625,0.00240391958504915,0.871011316776276,0.743570029735565,0.386894524097443,12.9971113204956,0.0,5.14408445358276,0.200391709804535,0.311004221439362,0.310875236988068,0.0,11.106315612793,0.0,52.0400009155273,3.81538414955139,0.0481125228106976,397.019989013672,0.0,2.78960061073303,0.681285560131073,0.030766174197197,0.0796118155121803,12.7199764251709,-0.00985705945640802,1.98952960968018,0.897791862487793
+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%29,0.737662374973297,6.25,1.73439431190491,3.48444437980652,0.266496360301971,0.934232831001282,1.03745746612549,0.554020643234253,28.0518188476562,2.0,7.15861511230469,0.299924612045288,0.35037836432457,0.474854648113251,0.0,6.06319618225098,0.458566069602966,144.710006713867,5.20305967330933,0.111281804740429,304.089996337891,0.0,3.64736795425415,0.644113481044769,0.490651518106461,0.113859154284,27.6655807495117,-0.26998382806778,2.49326467514038,0.842595636844635
+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%29,1.01459801197052,7.13580226898193,2.15783953666687,5.11999988555908,0.321773022413254,1.25642240047455,1.56294882297516,0.727217972278595,25.8980331420898,2.0,8.4978551864624,0.359160959720612,0.586748540401459,0.368390560150146,2.0,7.64750289916992,0.872871577739716,,6.06146907806396,0.0500000007450581,954.080017089844,0.0,4.61840295791626,0.796075522899628,0.753251075744629,0.0781284347176552,23.5378284454346,-0.441086739301682,2.9039888381958,1.12242066860199
+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%29,0.544049918651581,5.77777767181396,1.07918167114258,3.96000003814697,0.0125794867053628,0.628866016864777,1.01474142074585,0.280694365501404,16.8548202514648,0.0,5.83466577529907,0.139237225055695,0.316794484853745,0.164266422390938,0.0,7.18844223022461,0.0,67.8399963378906,4.39743566513062,0.0240562614053488,602.039978027344,0.0,2.81415867805481,0.435097366571426,0.29498416185379,0.0344681032001972,16.268913269043,-0.144952550530434,1.58411419391632,0.557734251022339
+InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.298112750053406,2.72222232818604,0.572996973991394,1.70414197444916,-0.000209629492019303,0.32458508014679,0.760079681873322,0.0909610167145729,5.02445030212402,0.0,3.87279200553894,0.00621129991486669,0.244108095765114,0.20412415266037,0.0,5.85380077362061,0.0,72.2699966430664,2.53899097442627,0.0240562614053488,217.029998779297,0.0,1.81825315952301,0.342518478631973,0.09298737347126,0.0385360643267632,10.4944448471069,-0.0189520716667175,1.05158722400665,0.306271016597748
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.357420712709427,2.55999994277954,0.885225236415863,1.24099719524384,-0.0559304244816303,0.499630033969879,0.622008442878723,0.21403905749321,7.77074480056763,0.0,4.36928701400757,0.0907282754778862,0.192386731505394,0.330230087041855,0.0,6.89817905426025,0.0,0.0,2.94723916053772,0.0580769516527653,199.029998779297,0.0,2.03756427764893,0.343271672725677,0.358482718467712,0.058547168970108,12.3234071731567,-0.242228090763092,1.35615253448486,0.418364018201828
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.54393869638443,3.80622839927673,1.23458707332611,1.85950410366058,0.0111519182100892,0.725934505462646,0.537457466125488,0.385899424552917,10.9962759017944,0.0,4.91881608963013,0.20709490776062,0.235702261328697,0.310301214456558,0.0,8.83114051818848,0.0,18.4599990844727,3.8936824798584,0.0580769516527653,397.019989013672,0.0,2.68041300773621,0.457979053258896,0.304060280323029,0.0647992268204689,13.5489377975464,-0.235097572207451,1.81702029705048,0.592117011547089
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.30330276489258,4.296875,3.88431334495544,2.49307489395142,0.0242553763091564,1.76038193702698,1.46423423290253,1.07954955101013,13.519003868103,2.0,8.35203170776367,0.621914625167847,1.1253889799118,0.244929805397987,0.0,5.85380077362061,0.0,69.3899993896484,9.11863040924072,0.0735306888818741,268.049987792969,0.0,6.98641395568848,1.77220225334167,0.229153513908386,0.0750136449933052,15.0433835983276,-0.0825120359659195,5.09321546554565,2.76216554641724
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.679712653160095,3.1640625,1.20779895782471,1.60000002384186,-0.000175877154106274,0.829344630241394,0.622008442878723,0.363746374845505,8.33237075805664,0.0,4.72284078598022,0.17153961956501,0.262891709804535,0.282117545604706,0.0,10.6178750991821,0.0,26.0200004577637,3.60405921936035,0.0518340393900871,331.010009765625,0.0,2.60658812522888,0.482122391462326,0.0153828430920839,0.0737416818737984,11.3599882125854,-0.00503009604290128,1.773521900177,0.609116733074188
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.273924201726913,2.31952667236328,0.860139191150665,1.27999997138977,0.000579445681069046,0.491639584302902,0.333333343267441,0.172737121582031,5.66418409347534,0.0,3.73552012443542,0.0783464834094048,0.179558381438255,0.294627815485001,0.0,6.08555364608765,0.0,12.5299997329712,3.13198447227478,0.087630569934845,252.009994506836,0.0,2.23265886306763,0.314661234617233,0.17878982424736,0.0826685503125191,9.77446937561035,-0.0882934257388115,1.3380241394043,0.331264495849609
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.626466155052185,0.0,19.0100002288818,0.0,0.154303357005119,0.0,0.0702685862779617,0.0,4.50204420089722,-0.0280794370919466,0.0,0.0
+InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.01235008239746,4.34911251068115,1.92223536968231,3.25,-0.00586500903591514,1.46375644207001,3.44887828826904,0.662971496582031,27.3246440887451,0.0,8.38072967529297,0.305070132017136,2.86690592765808,0.16666667163372,0.0,5.11154460906982,0.0,20.2299995422363,5.8783073425293,0.020833333954215,1360.01000976562,5.76183605194092,6.70864915847778,2.54504346847534,0.0542099289596081,0.050983615219593,16.7744693756104,-0.022729180753231,2.8702826499939,3.04190325737
+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,5.36875486373901,6.25,4.77788686752319,2.29362869262695,0.00877221021801233,3.78488421440125,1.69578456878662,2.50413107872009,59.3209190368652,2.0,11.9073858261108,1.79771137237549,0.864859580993652,0.775404095649719,0.0,39.3146438598633,0.0,34.1399993896484,8.87833309173584,0.141901090741158,1375.02001953125,0.0,7.15392780303955,2.29503870010376,0.261925518512726,0.263590276241302,27.5489387512207,-0.0587289072573185,5.9295802116394,3.74004077911377
+InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.249767690896988,6.125,0.917309939861298,4.5,-0.00116552773397416,0.497562438249588,0.20412415266037,0.208887293934822,6.66418409347534,0.0,2.8247504234314,0.0,0.20412415266037,0.0,0.0,3.49413561820984,0.0,20.2299995422363,3.95518612861633,0.0,604.010009765625,0.0,2.59907650947571,0.439748793840408,0.0831926763057709,0.0,9.77446937561035,-0.0340108722448349,1.8014749288559,0.402236461639404
+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%29,2.00557231903076,6.40582704544067,2.38218808174133,2.97890758514404,0.315599501132965,1.6980117559433,1.24098742008209,0.936653435230255,36.3504867553711,0.0,8.60268783569336,0.506356358528137,0.504263162612915,0.464726060628891,0.0,12.2722549438477,1.44224953651428,62.7700004577637,6.64544010162354,0.0984330251812935,1064.05004882812,0.0,4.65727806091309,1.06407868862152,0.371890097856522,0.114838227629662,22.2144203186035,-0.131624102592468,3.28635025024414,1.58063685894012
+InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0,2.25,0.0,4.0,0.00303186709061265,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.0559016987681389,0.0,0.0,0.0,0.0,82.129997253418,1.01228189468384,0.0,61.0400009155273,0.0,0.492944359779358,0.0322748608887196,0.128116071224213,0.0,6.85443305969238,-0.0889514610171318,0.136718511581421,0.0
+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%2C5-8H2,0.391287118196487,5.10416650772095,1.22457730770111,3.76923084259033,0.11322183907032,0.797466158866882,0.81649661064148,0.427195847034454,17.1028366088867,0.0,6.94010877609253,0.23789669573307,0.371785014867783,0.353553384542465,0.0,10.8086843490601,0.0,43.5200004577637,5.48871374130249,0.0758903026580811,784.039978027344,0.0,4.00755071640015,0.33905890583992,0.666455984115601,0.0782360136508942,19.0978755950928,-0.286281794309616,2.14869022369385,0.359042286872864
+InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,3.20000004768372,0.0745356008410454,3.0,-0.0129287652671337,0.0,0.288675129413605,0.0,1.33209192752838,1.0,1.92166829109192,0.0,0.105409257113934,0.0,1.0,0.0,0.0,46.3300018310547,1.77543461322784,0.0,139.029998779297,0.0,0.935856580734253,0.148442402482033,0.191675037145615,0.0,7.49444532394409,-0.126619562506676,0.500542044639587,0.0430331490933895
+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%29,3.5958423614502,5.41311120986938,2.95358514785767,3.02958583831787,-0.00402208371087909,2.08060169219971,2.9243700504303,1.38348722457886,46.502368927002,4.0,9.11066246032715,0.927955090999603,1.17948949337006,0.230348020792007,0.0,12.1917543411255,0.0,111.059997558594,7.34200096130371,0.0486111119389534,747.070007324219,0.0,6.17821025848389,2.22471976280212,0.327840328216553,0.0879636183381081,34.7133712768555,-0.119722232222557,4.41410636901855,2.94812321662903
+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,4.33341360092163,6.18549346923828,2.88878059387207,3.98615908622742,0.012772997841239,1.95020616054535,2.37293410301208,1.02205514907837,55.3243217468262,0.0,8.93171310424805,0.878574252128601,2.48497605323792,0.262891709804535,0.0,15.6241292953491,0.0,0.0,7.34349346160889,0.0555555559694767,499.049987792969,0.0,7.31953859329224,2.37673115730286,0.181655734777451,0.095069095492363,57.5637664794922,-0.0869998782873154,3.8926100730896,3.64608716964722
+InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.454568654298782,0.0,0.0,0.0,0.0,0.0,1.48744678497314,0.0,13.0200004577637,0.0,1.44464087486267,0.0,0.0571735762059689,0.0,19.4255065917969,-0.0317894145846367,0.0,0.0
+InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.85276019573212,5.61224508285522,3.07140851020813,4.59183692932129,-0.154271006584167,1.79480946063995,1.215451836586,0.954594135284424,17.4464111328125,0.0,4.5698618888855,0.212132036685944,2.26160097122192,0.0,0.0,1.0,0.0,118.25,7.31228303909302,0.0,397.070007324219,0.0,8.24953651428223,4.25147008895874,0.478371769189835,0.0,32.5893135070801,-0.358653157949448,6.72856330871582,3.88547134399414
+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%2C1-2H3,2.00142669677734,7.85204076766968,2.50871586799622,4.25,-0.00503200432285666,1.6406888961792,1.18284916877747,0.743891835212708,28.6641845703125,0.0,8.18410968780518,0.425686538219452,0.492514550685883,0.262891709804535,0.0,21.1690063476562,0.0,40.4599990844727,6.96126842498779,0.0555555559694767,1301.02001953125,0.0,4.75796175003052,1.16005635261536,0.112795472145081,0.0526229776442051,21.5489387512207,-0.0354328788816929,3.50291633605957,1.74711382389069
+InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.218446180224419,4.76033067703247,0.86118358373642,3.11111116409302,0.000362507096724585,0.533909201622009,0.20412415266037,0.197141528129578,6.4985556602478,0.0,3.64626431465149,0.087630569934845,0.117851130664349,0.0721687823534012,0.0,4.44554471969604,0.0,38.0499992370605,3.40646553039551,0.0320750139653683,394.019989013672,0.0,2.18972277641296,0.219416096806526,0.0290365051478148,0.0226804614067078,10.7199764251709,-0.00605560187250376,1.40083742141724,0.255742847919464
+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%29,1.59772276878357,3.78559994697571,1.87449431419373,1.55555558204651,-0.0541943870484829,1.25759768486023,1.00306725502014,0.696886301040649,19.5232849121094,0.0,6.68555355072021,0.403339833021164,0.431473314762115,0.666987478733063,1.0,9.65257549285889,0.63245552778244,52.0099983215332,4.74225807189941,0.114389039576054,519.039978027344,0.0,3.56240057945251,1.03717517852783,0.212104231119156,0.155846387147903,16.4399528503418,-0.165794491767883,2.7032482624054,1.38907468318939
+InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.0,1.0,0.0,,0.0,0.0,2.0,0.0,0.0,2.0,3.0,0.0,0.270859599113464,0.0,0.0,0.0,0.0,82.9800033569336,1.48355901241302,0.0,16.0499992370605,0.0,0.951187908649445,0.0,0.269426554441452,0.0,14.2256288528442,-0.207490846514702,0.0,0.0
+InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.0525783412158489,7.11111116409302,0.509152948856354,7.0,0.0491257235407829,0.242425292730331,0.288675129413605,0.118828162550926,6.66446256637573,1.0,3.3627552986145,0.0740175619721413,0.115470051765442,0.0,1.0,0.0,1.0,32.6699981689453,3.51466870307922,0.0,439.029998779297,0.0,2.11935091018677,0.113807119429111,0.242558270692825,0.0,11.4944448471069,-0.122599929571152,1.10311305522919,0.0743570029735565
+InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,1.68951714038849,16.6077423095703,2.74918270111084,15.462381362915,0.364743918180466,1.65589141845703,2.64185523986816,0.878608703613281,49.3116989135742,1.0,12.7873563766479,0.492544233798981,1.39211881160736,0.0,0.0,12.0357456207275,0.0,176.740005493164,10.2554941177368,0.0,3619.10009765625,0.0,8.12771415710449,1.31039571762085,0.726246118545532,0.0,35.2578048706055,-0.387932687997818,4.06349086761475,1.58059680461884
+InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,2.61753058433533,6.43787002563477,2.65753102302551,3.75,0.010689465329051,1.81439125537872,1.35512804985046,0.97217833995819,43.5173721313477,0.0,7.86127090454102,0.754593133926392,1.08231937885284,0.262891709804535,0.0,17.8274536132812,0.0,0.0,6.99661874771118,0.0555555559694767,535.039978027344,0.0,5.95188140869141,1.6759979724884,0.148104220628738,0.095069095492363,48.8510131835938,-0.0611044876277447,3.71812534332275,2.2754955291748
+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,5.03488159179688,6.01171875,2.78280520439148,3.27662110328674,0.0800458118319511,1.83735752105713,2.65470051765442,1.0295535326004,60.6526908874512,,9.4462833404541,0.785712778568268,2.46805334091187,0.25,0.0,12.3619976043701,0.0,20.2299995422363,7.45107460021973,0.0555555559694767,520.059997558594,0.0,7.37605953216553,3.2610764503479,0.276212781667709,0.0907718539237976,59.3382377624512,-0.0928479954600334,4.25868463516235,4.27517080307007
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0991049334406853,4.76033067703247,0.199653878808022,4.48000001907349,-0.145895257592201,0.0682109594345093,0.879652798175812,0.00745355989784002,11.8469696044922,3.0,3.99236512184143,0.0,0.193169504404068,0.0,1.0,0.0,2.37841415405273,102.690002441406,2.14214968681335,0.0,106.080001831055,0.0,1.32277643680573,0.265360414981842,0.157858401536942,0.0,14.1233472824097,-0.0916610360145569,0.643270075321198,0.147634759545326
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.45897471904755,9.62975788116455,2.9847207069397,5.7619047164917,0.0597036592662334,2.08001637458801,1.22850155830383,1.14152884483337,28.5751724243164,1.0,10.1070346832275,0.729446649551392,0.546148478984833,0.297409504652023,2.0,13.3651676177979,0.63245552778244,51.3800010681152,8.39325332641602,0.102622978389263,1752.05004882812,0.0,6.05024814605713,1.15266513824463,0.433755367994308,0.0958543494343758,27.3564777374268,-0.216624513268471,4.38994264602661,1.40609633922577
+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%2C1H3,2.25187015533447,4.34911251068115,2.41198134422302,1.76454293727875,0.00149461149703711,1.72691679000854,0.969088971614838,0.989876449108124,23.6647415161133,0.0,6.93020248413086,0.592015862464905,0.448718994855881,0.731359124183655,0.0,16.0852966308594,0.0,,5.57460737228394,0.136147990822792,784.02001953125,0.0,4.03799438476562,1.10366296768188,0.0798927396535873,0.220315843820572,16.7199764251709,-0.0383247584104538,3.11265015602112,1.78581929206848
+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%29,0.69110518693924,5.55765581130981,1.20938873291016,4.42361116409302,0.208081766963005,0.58836030960083,2.4018611907959,0.298830062150955,23.6017208099365,3.0,7.57924890518188,0.16577160358429,0.483709126710892,0.322104275226593,0.0,2.94168281555176,0.81649661064148,,4.55964946746826,0.0621898733079433,489.100006103516,0.0,3.20646286010742,0.720089793205261,0.675445020198822,0.0674257501959801,27.3771915435791,-0.517523109912872,1.92536985874176,0.86339420080185
+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%29,3.11953163146973,9.87128162384033,3.36330151557922,5.38903045654297,-0.0242920722812414,2.37065768241882,2.27563285827637,1.20155489444733,62.662036895752,2.0,12.4878435134888,0.686477243900299,0.962798416614532,0.422605067491531,0.0,17.8811626434326,0.0,116.419998168945,8.94531059265137,0.0709505453705788,1548.07995605469,0.0,6.93182516098022,1.79032766819,0.726965606212616,0.132178902626038,40.719554901123,-0.352679580450058,4.77017259597778,2.40507578849792
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.37304413318634,9.20918369293213,2.01282811164856,7.70511293411255,0.0938657894730568,1.16123831272125,2.29183745384216,0.648410320281982,35.0936393737793,1.0,9.24929904937744,0.389376282691956,1.62704074382782,0.100592233240604,0.0,7.09485530853271,0.0,63.9700012207031,7.93791484832764,0.0277777779847383,1516.06005859375,2.37841415405273,6.55531740188599,1.62727224826813,0.528229415416718,0.0252291187644005,37.9383811950684,-0.349520891904831,3.33365607261658,1.62129259109497
+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%29,0.0,5.78000020980835,0.0577350258827209,2.74122548103333,-0.0619625598192215,0.0,0.288675129413605,0.0,39.8300857543945,2.0,1.92166829109192,0.0,0.141421362757683,0.0,1.0,4.65844440460205,2.17434787750244,32.6699981689453,1.85312235355377,0.0,814.099975585938,0.0,1.05552649497986,0.199156388640404,0.532035827636719,0.0,29.1966075897217,-0.372045367956161,0.597033798694611,0.0577350258827209
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.119434997439384,3.11111116409302,0.589121699333191,1.79999995231628,0.0,0.335167527198792,0.20412415266037,0.0823979601264,3.0,0.0,2.91228413581848,0.0261891391128302,0.096225045621395,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,2.60760712623596,0.0320750139653683,200.0,0.0,1.6148077249527,0.179152488708496,0.0,0.0185185186564922,8.0,0.0,1.03527474403381,0.174792468547821
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,2.0,1.73205077648163,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,34.1399993896484,0.8123619556427,0.0,24.0300006866455,0.0,0.439683973789215,0.0,0.087612047791481,0.0,5.90892601013184,-0.00135040213353932,0.0,0.0
+InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.710414528846741,5.55765581130981,1.69454097747803,3.02972650527954,0.015651723369956,0.873986423015594,1.03745746612549,0.527350664138794,27.6612510681152,2.0,6.80506134033203,0.27908980846405,0.335922211408615,0.474854648113251,0.0,6.43187379837036,0.338061690330505,132.679992675781,4.95305967330933,0.107108667492867,244.080001831055,0.0,3.49143624305725,0.638012588024139,0.50411731004715,0.114507332444191,26.3055934906006,-0.326386094093323,2.43306875228882,0.831232190132141
+InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,3.0,0.0,4.0,-0.000451017724117264,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.34933531284332,0.0,109.019996643066,0.0,0.557677507400513,0.0,0.0258971359580755,0.0,4.71997594833374,-0.0077446112409234,0.20412415266037,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.517970085144043,2.72222232818604,0.679777145385742,1.70414197444916,-0.00374627718701959,0.447884202003479,0.760079681873322,0.123998917639256,6.64409589767456,0.0,3.87279200553894,0.0157485194504261,0.343221783638,0.20412415266037,0.0,5.85380077362061,0.0,52.0400009155273,2.88233089447021,0.0240562614053488,184.029998779297,0.0,2.18815040588379,0.571411728858948,0.0609119385480881,0.0550550147891045,17.4327297210693,-0.0117154391482472,1.3642612695694,0.458181768655777
+InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.230193644762039,9.09090900421143,0.941751778125763,7.43801641464233,0.230953961610794,0.543282866477966,0.20412415266037,0.255511283874512,20.9097862243652,0.0,3.93915748596191,0.142036244273186,0.117851130664349,0.0,0.0,2.80488777160645,0.0,27.6900005340576,4.9009256362915,0.0,352.059997558594,0.0,2.51223731040955,0.179558381438255,0.694509625434875,0.0,37.4616661071777,-0.488427400588989,1.495081782341,0.250215739011765
+InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.360471665859222,4.13265323638916,0.773613035678864,3.26530623435974,-0.00768641661852598,0.514938712120056,0.901047587394714,0.188523501157761,9.16273975372314,0.0,4.75544691085815,0.0761425420641899,0.305901706218719,0.142258897423744,0.0,6.29469060897827,0.0,56.1100006103516,3.29497408866882,0.0277777779847383,331.029998779297,0.0,2.33963227272034,0.358292639255524,0.139927044510841,0.0416666679084301,12.4944448471069,-0.117422834038734,1.31430613994598,0.347525507211685
+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%2C1H3,0.545248508453369,6.80529308319092,1.37216150760651,4.0,-0.00147466454654932,0.859252214431763,0.810617208480835,0.325603753328323,18.2150402069092,0.0,6.90607595443726,0.1608045399189,0.291330099105835,0.236435204744339,0.0,9.66111278533936,0.0,59.9700012207031,5.19697856903076,0.0561312772333622,689.039978027344,0.0,3.4618022441864,0.519709348678589,0.239372387528419,0.0488124862313271,18.8544330596924,-0.0838342383503914,2.25419449806213,0.570058226585388
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,4.0,0.262445330619812,4.0,-0.0687064453959465,0.0,0.0,0.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,2.18091773986816,0.0,44.0299987792969,0.0,0.858777821063995,0.0,0.28129854798317,0.0,21.1999759674072,-0.241093024611473,0.462910056114197,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.180872112512589,4.0,0.586622178554535,2.28571438789368,0.0307378731667995,0.307913690805435,0.402368932962418,0.0854465588927269,8.49511051177979,1.0,3.78362226486206,0.034988209605217,0.134364366531372,0.0589255653321743,0.0,4.29827976226807,0.0,68.0100021362305,2.75321388244629,0.0248451996594667,199.039993286133,0.0,1.70935046672821,0.260300755500793,0.230345711112022,0.0124225998297334,11.8544330596924,-0.109142914414406,1.07360363006592,0.250304788351059
+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%2C1-3H3,2.39179992675781,12.0,3.34842014312744,6.76000022888184,0.134300261735916,2.30556273460388,1.35956633090973,1.23510336875916,44.1624603271484,0.0,11.5511894226074,0.767329394817352,0.78515750169754,0.22488921880722,1.0,29.4478054046631,0.0,12.4700002670288,9.9068489074707,0.0919278040528297,2725.02001953125,0.0,7.11527252197266,1.40484130382538,0.246040821075439,0.0573041327297688,29.1344566345215,-0.140002518892288,4.7902660369873,1.96607422828674
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.75,0.0,2.22222232818604,0.109680347144604,0.0,2.5,0.0,0.0,0.0,4.5,0.0,3.38643431663513,0.0,0.0,0.0,0.0,0.0,3.65168023109436,0.0,7.05999994277954,0.0,5.55798292160034,6.56038331985474,0.292480915784836,0.0,54.2765197753906,-0.109680347144604,2.89285707473755,2.47959184646606
+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%29,0.891325294971466,5.55765581130981,1.85767018795013,3.02972650527954,-0.0191033855080605,1.09794175624847,1.03745746612549,0.638539612293243,22.6650505065918,2.0,6.76628255844116,0.343377232551575,0.396617084741592,0.323895931243896,0.0,9.28654956817627,0.288675129413605,125.0,5.25416564941406,0.106834717094898,601.070007324219,0.0,3.84432291984558,0.784009456634521,0.174915611743927,0.114541046321392,25.1166439056396,-0.098772220313549,2.77505731582642,0.959335803985596
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.09223628044128,5.10416650772095,1.50863575935364,2.83111119270325,0.0145832905545831,1.04163086414337,1.27614235877991,0.531730711460114,16.9971122741699,0.0,7.05539989471436,0.264090657234192,0.5,0.350732952356339,0.0,15.0080585479736,0.0,104.080001831055,4.88076829910278,0.0481125228106976,721.039978027344,0.0,3.6873927116394,0.936467051506042,0.0679397881031036,0.0796118155121803,17.4399528503418,-0.0140925543382764,2.50690865516663,0.945904433727264
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,2.4432008266449,0.0,4.03000020980835,0.0,3.31373596191406,0.0,0.129209727048874,0.0,62.6835975646973,-0.09635528922081,0.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.345112711191177,4.13265323638916,0.780607521533966,2.21453285217285,-0.027259599417448,0.431488394737244,0.636082768440247,0.127702206373215,14.5417680740356,2.0,4.36065673828125,0.0480379872024059,0.160743087530136,0.107038088142872,0.0,4.29827976226807,0.0,43.3699989318848,3.02847790718079,0.0277777779847383,214.039993286133,0.0,1.92895865440369,0.347062289714813,0.21725906431675,0.0237628296017647,13.6833953857422,-0.0755610838532448,1.28186655044556,0.409329682588577
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.233439296483994,3.23966932296753,0.666426181793213,1.70414197444916,0.0456021428108215,0.342146188020706,0.402368932962418,0.0970777943730354,5.66446256637573,0.0,3.43006896972656,0.0292277447879314,0.142258897423744,0.142258897423744,0.0,4.29827976226807,0.0,35.25,2.72839784622192,0.0277777779847383,252.020004272461,0.0,1.74195027351379,0.291233360767365,0.170042678713799,0.027377737686038,10.1344566345215,-0.089079923927784,1.13892531394958,0.317625373601913
+InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.260942578315735,4.13265323638916,0.709029912948608,2.5,0.00728851510211825,0.423959404230118,0.70412415266037,0.184192270040512,9.82692337036133,1.0,4.43307065963745,0.0603795535862446,0.212310209870338,0.107038088142872,0.0,7.06555128097534,0.0,75.3499984741211,3.0377733707428,0.0277777779847383,251.039993286133,0.0,2.02684044837952,0.364555716514587,0.209689497947693,0.0277777779847383,13.2689142227173,-0.110353417694569,1.29851746559143,0.320082038640976
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,1.0,0.0,,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,2.91572594642639,0.0,0.0,0.0,0.0,0.0,2.26778674125671,0.0,4.03999996185303,0.0,3.85714292526245,0.0,0.175556600093842,0.0,35.8510131835938,-0.140445277094841,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,2.22222232818604,0.439826399087906,1.33333337306976,0.181732878088951,0.25,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,0.0,0.0,18.4599990844727,2.15470051765442,0.0416666679084301,166.020004272461,0.0,1.22474491596222,0.0,0.363465756177902,0.0,7.54893827438354,-0.181732878088951,0.744016945362091,0.0
+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%2C1H3,1.29132580757141,9.474609375,2.60223650932312,6.09418296813965,-0.0251564923673868,1.63662099838257,1.60959541797638,1.02842080593109,43.0879402160645,2.0,9.87381267547607,0.607528865337372,0.593818306922913,0.182469829916954,0.0,19.1938896179199,0.0,,7.9229507446289,0.020833333954215,1610.05004882812,0.0,5.86755847930908,0.95694124698639,0.50238025188446,0.0410786978900433,26.8723449707031,-0.221480742096901,3.8482723236084,1.20248794555664
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.53364551067352,5.10416650772095,1.7744802236557,2.83111119270325,0.0187403708696365,1.23432004451752,1.27614235877991,0.65843939781189,24.1393203735352,0.0,7.05539989471436,0.351151168346405,0.660660147666931,0.350732952356339,0.0,15.0080585479736,0.0,52.0400009155273,5.43731164932251,0.0481125228106976,489.040008544922,0.0,4.28698444366455,1.29506874084473,0.0893483683466911,0.106388509273529,32.1454849243164,-0.0188184101134539,2.98888921737671,1.27869057655334
+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%29,3.32194495201111,3.78559994697571,3.3086109161377,1.6457142829895,-0.0502743944525719,2.57244825363159,1.09929239749908,1.60819208621979,19.3570995330811,0.0,6.81375741958618,1.0239018201828,0.696422219276428,0.713029801845551,1.0,9.28120708465576,1.0,53.7000007629395,6.112717628479,0.20159113407135,1159.0400390625,0.0,5.18173933029175,1.55711317062378,0.229020684957504,0.365496009588242,16.4399528503418,-0.166849657893181,4.12279510498047,2.4375958442688
+InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,3.02507972717285,5.81717443466187,3.50982856750488,2.42346930503845,0.0,2.68677544593811,1.21099770069122,1.63824319839478,34.0,0.0,9.89075660705566,1.10563778877258,0.622008442878723,0.671063303947449,0.0,33.9523429870605,0.0,0.0,7.63076829910278,0.118055552244186,1138.0,0.0,5.8678765296936,1.53096485137939,0.0,0.20096743106842,22.0,0.0,4.60851097106934,2.2973108291626
+InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,2.5250928401947,0.0,0.0,0.0,0.0,0.0,2.92244052886963,0.0,4.03000020980835,0.0,4.79835081100464,0.0,0.113729648292065,0.0,98.2289352416992,-0.084744393825531,0.0,0.0
+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,2.10549235343933,4.83555555343628,2.20604062080383,1.98347103595734,-0.104478187859058,1.50037264823914,1.35069239139557,0.82978481054306,38.8624114990234,2.0,8.01701831817627,0.478003054857254,0.500499069690704,0.462436646223068,0.0,16.0331611633301,0.0,74.5999984741211,5.34349584579468,0.0637375190854073,478.040008544922,0.0,4.05764627456665,1.15068924427032,0.366812855005264,0.116054050624371,21.0978755950928,-0.0878835543990135,3.02830338478088,1.68299055099487
+InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,5.0,0.0596284791827202,5.33333349227905,0.114162385463715,0.0133333336561918,0.0,0.0,2.66418385505676,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,65.1800003051758,1.23279559612274,0.0,51.0400009155273,0.0,0.461880207061768,0.0,0.233150854706764,0.0,8.26891422271729,-0.140805423259735,0.169946223497391,0.0
+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%2C1-4H3,1.30079197883606,7.31985712051392,2.01914501190186,4.25,0.0107605876401067,1.24741947650909,1.52578341960907,0.748991012573242,24.9971122741699,0.0,8.69686985015869,0.458151817321777,0.8254514336586,0.19245009124279,2.0,15.6241292953491,0.0,30.3299999237061,6.62880229949951,0.0555555559694767,1384.03002929688,0.0,5.25760221481323,1.4901270866394,0.196440890431404,0.0526229776442051,21.079963684082,-0.121314816176891,3.34475517272949,1.38528668880463
+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%29,0.347315818071365,5.671875,0.970399975776672,4.15224933624268,-0.00526176439598203,0.568886876106262,0.81649661064148,0.235598087310791,13.1624612808228,0.0,5.30497550964355,0.141670480370522,0.242576986551285,0.117851130664349,0.0,6.74402570724487,0.0,41.8199996948242,4.19209384918213,0.0277777779847383,520.030029296875,0.0,2.58593082427979,0.300014048814774,0.27417328953743,0.0237628296017647,14.9089260101318,-0.143512085080147,1.43862783908844,0.388213247060776
+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%29,2.80166482925415,3.78559994697571,2.86462330818176,1.6457142829895,-0.0541762560606003,1.92973959445953,1.10490465164185,1.16914987564087,21.7170867919922,0.0,6.83538341522217,0.652275443077087,0.624633312225342,0.691662490367889,0.0,10.8581981658936,0.0,,5.44919443130493,0.163430035114288,814.030029296875,0.0,4.47955465316772,1.37471485137939,0.134582966566086,0.286269396543503,16.079963684082,-0.0549320131540298,3.45891118049622,2.31747794151306
+InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0304290316998959,4.16666650772095,0.310903519392014,3.83999991416931,-0.013542870990932,0.0527046285569668,0.288675129413605,0.0,3.49827718734741,1.0,2.30209517478943,0.0,0.105409257113934,0.0,1.0,0.0,0.0,46.3300018310547,2.27543449401855,0.0,214.029998779297,0.0,1.34323561191559,0.117568746209145,0.191603675484657,0.0,8.49444484710693,-0.126738503575325,0.61719936132431,0.104964628815651
+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%29,0.335009455680847,5.55765581130981,1.13094091415405,3.49519896507263,0.0737346485257149,0.561413705348969,1.1969233751297,0.282019346952438,16.6572933197021,2.0,7.04477453231812,0.143174961209297,0.292378187179565,0.385379761457443,0.0,6.47436809539795,0.28571429848671,116.099998474121,4.34862756729126,0.0665981099009514,385.079986572266,0.0,2.96327424049377,0.427911877632141,0.384612798690796,0.0508730337023735,20.5378284454346,-0.223581165075302,1.82003450393677,0.467215806245804
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.316126346588135,2.51999998092651,0.588768482208252,1.79999995231628,-0.0010634494246915,0.440440118312836,0.577350258827209,0.095069095492363,4.11792278289795,,3.3650438785553,0.0,0.285207271575928,0.16666667163372,,5.65685415267944,0.0,26.0200004577637,2.67698907852173,0.0277777779847383,140.020004272461,0.0,1.98798704147339,0.329329013824463,0.0410009883344173,0.0475345477461815,16.0727424621582,-0.0123502882197499,1.12198138237,0.259733587503433
+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%29,2.1419529914856,7.05078125,2.42661547660828,4.48753452301025,-0.0321527756750584,1.357297539711,2.55978560447693,0.848384916782379,50.9665107727051,3.0,9.81699085235596,0.414886564016342,0.922211050987244,0.226860836148262,0.0,11.0896501541138,0.0,131.009994506836,6.89382648468018,0.0486111119389534,669.090026855469,0.0,5.37824773788452,1.59498012065887,0.647244513034821,0.0764097943902016,39.4328269958496,-0.251453310251236,3.54459095001221,2.07565832138062
+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%29,0.817220211029053,7.85204076766968,1.63689124584198,5.37890625,0.0260024257004261,1.06548058986664,1.50754058361053,0.456870913505554,23.8792247772217,1.0,8.74923896789551,0.234230920672417,0.548010885715485,0.302046418190002,0.0,12.8350505828857,0.0,74.0500030517578,6.13155937194824,0.0518340393900871,916.049987792969,0.0,4.40067672729492,0.708948850631714,0.322217762470245,0.0709469616413116,22.6289024353027,-0.109046876430511,2.57810139656067,0.785671353340149
+InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.166346549987793,4.79289960861206,0.658139884471893,3.78698229789734,0.0172431971877813,0.42172384262085,0.61237245798111,0.132371261715889,7.83064794540405,0.0,4.47523307800293,0.0579060614109039,0.183333337306976,0.0721687823534012,0.0,3.58146524429321,0.0,44.6199989318848,3.33150410652161,0.0320750139653683,331.029998779297,0.0,2.13684582710266,0.183492839336395,0.113381020724773,0.0160375069826841,12.4944448471069,-0.0412385948002338,1.12059366703033,0.170000374317169
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,5.0,0.377964466810226,5.33333349227905,0.0264205373823643,0.214285716414452,0.0,0.0,5.90347480773926,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.7533974647522,0.0,91.0199966430664,0.0,1.39722466468811,0.0,0.0981695801019669,0.0,21.4255065917969,-0.0503204874694347,0.701189160346985,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.12663833796978,3.23966932296753,0.549710214138031,2.0,-0.0120759401470423,0.312413334846497,0.5,0.0692608058452606,6.49455308914185,,3.6421070098877,0.0234242789447308,0.111803397536278,0.0589255653321743,,3.04182171821594,0.0,34.1399993896484,2.49943876266479,0.0320750139653683,124.029998779297,0.0,1.59265899658203,0.189957499504089,0.0571355521678925,0.0143443830311298,10.9089260101318,0.000768145197071135,0.967012107372284,0.16965363919735
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.17672204971313,2.93877553939819,1.35156226158142,1.75,-0.0263081453740597,0.493614852428436,0.952529728412628,0.306730449199677,36.3255653381348,,4.39026069641113,0.0211288556456566,0.572210788726807,0.222222223877907,,5.11154460906982,0.0,20.2299995422363,3.57914757728577,0.020833333954215,79.0400009155273,0.0,2.9688777923584,0.854016959667206,0.150273352861404,0.0801852867007256,33.9127311706543,-0.0175785459578037,1.77611458301544,1.26715743541718
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,2.22222232818604,0.0,3.0,0.0448405742645264,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.642857134342194,0.0,0.0,0.0,0.0,0.0,2.51778674125671,0.0,5.03999996185303,0.0,2.41960763931274,1.4578629732132,0.134521722793579,0.0,36.8510131835938,-0.0448405742645264,1.28571426868439,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,1.0,0.0,,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,1.17082035541534,0.0,0.0,0.0,0.0,20.2299995422363,1.72360682487488,0.0,176.009994506836,3.0,2.17082047462463,0.0,0.0706992447376251,0.0,5.77446889877319,-0.0160443913191557,0.0,0.0
+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%29,2.20566248893738,4.83555555343628,1.9515814781189,3.32179927825928,0.15294186770916,1.29303812980652,2.87827062606812,0.654129087924957,28.8032245635986,1.0,8.92741012573242,0.438279777765274,2.25885272026062,0.611966192722321,0.0,8.66465663909912,0.0,46.5299987792969,6.3803915977478,0.363080412149429,783.049987792969,1.41421353816986,6.54668951034546,2.33361291885376,0.428459763526917,0.332137167453766,35.7489128112793,-0.172083809971809,3.6277871131897,2.13516902923584
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,1.0,0.0833333358168602,0.444444447755814,-0.0431030578911304,0.0,0.288675129413605,0.0,0.0,1.0,2.03607535362244,0.0,0.0589255653321743,0.0,0.0,1.41421353816986,0.0,26.2999992370605,1.55047678947449,0.0,61.0200004577637,0.0,0.970470190048218,0.0833333358168602,0.279180258512497,0.0,6.54893827438354,-0.147235631942749,0.569235920906067,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.02814149856567,5.75,4.19048261642456,2.19809699058533,0.0280036497861147,3.11902236938477,2.37026929855347,2.11770963668823,56.5798225402832,2.0,11.0792541503906,1.3911064863205,1.10323464870453,2.27339005470276,1.0,6.89236164093018,0.333333343267441,59.939998626709,7.63234901428223,0.58327841758728,1473.08996582031,0.63245552778244,6.44536304473877,2.75357437133789,0.850003778934479,0.980404198169708,29.3122978210449,-0.452351659536362,5.30238199234009,4.53292608261108
+InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,2.08707451820374,7.30246925354004,2.50234699249268,5.5844874382019,-0.0442922785878181,1.01769816875458,1.30215513706207,0.536179959774017,36.3380279541016,1.0,6.13343811035156,0.455838233232498,0.934191823005676,0.0,1.0,2.78708958625793,0.0,45.6100006103516,6.59575653076172,0.0,751.049987792969,0.0,5.33560943603516,1.73027491569519,0.270436882972717,0.0,37.6877174377441,-0.176664143800735,3.46485090255737,2.7196581363678
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,2.3294997215271,8.0222225189209,3.10524916648865,5.28979587554932,-0.148052766919136,2.03520154953003,1.69999074935913,1.23654365539551,42.5695838928223,1.0,9.27861309051514,0.73370498418808,0.885725677013397,0.348461717367172,0.0,10.0409135818481,0.0,99.0199966430664,8.07812786102295,0.0535190440714359,1180.06994628906,0.0,6.46521902084351,1.56612730026245,0.461895674467087,0.141539007425308,37.469409942627,-0.270260214805603,4.48858690261841,2.05324554443359
+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%2C1-3H3,1.83521401882172,7.85204076766968,2.13865041732788,4.4963264465332,0.245501697063446,1.34826695919037,1.3896895647049,0.753823935985565,30.6572933197021,0.0,8.46176147460938,0.417979627847672,0.84426599740982,0.102062076330185,1.0,8.09352588653564,0.16666667163372,,6.88461875915527,0.0569202154874802,1469.03002929688,1.02598559856415,5.26598930358887,1.46302545070648,0.346744775772095,0.0284601077437401,21.4944458007812,-0.188120171427727,3.40756368637085,1.75660884380341
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.149319648742676,3.11111116409302,0.635264992713928,1.79999995231628,-0.046887319535017,0.346842378377914,0.20412415266037,0.104142971336842,7.39401006698608,0.0,2.91228413581848,0.0398409552872181,0.117851130664349,0.0721687823534012,0.0,3.49413561820984,0.0,,2.91575193405151,0.0248451996594667,140.020004272461,0.0,1.76216542720795,0.254376620054245,0.128436282277107,0.0175682101398706,16.0727424621582,-0.0649667978286743,1.18570220470428,0.237054884433746
+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%29,0.499705821275711,5.77777767181396,1.3185099363327,3.96000003814697,-0.178969472646713,0.591188848018646,0.992799282073975,0.329299509525299,22.2126979827881,2.0,5.8127236366272,0.137019068002701,0.382312327623367,0.232307806611061,0.0,2.22550916671753,0.721124768257141,131.570007324219,4.55452919006348,0.0748838111758232,347.079986572266,0.0,3.1928083896637,0.62237012386322,0.306486457586288,0.0663094148039818,23.89111328125,-0.209602192044258,2.06448912620544,0.679357886314392
+InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,1.00505304336548,2.93877553939819,1.10784435272217,1.75,-0.0334263518452644,0.439214527606964,0.952529728412628,0.243420630693436,23.8331432342529,0.0,4.39026069641113,0.0272772368043661,0.495720654726028,0.222222223877907,0.0,5.11154460906982,0.0,52.0400009155273,3.36594414710999,0.020833333954215,166.039993286133,0.0,2.71262574195862,0.859530866146088,0.0922358259558678,0.0713018178939819,26.1454830169678,-0.0105817737057805,1.726802110672,1.07965326309204
+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%2C17H2,0.592703223228455,8.32320022583008,1.63279724121094,5.11999988555908,-0.101462237536907,0.984897911548615,0.811611413955688,0.393091142177582,22.2656688690186,1.0,7.69137239456177,0.202849388122559,0.293393820524216,0.203614637255669,0.0,12.5101585388184,0.0,52.3199996948242,6.0038890838623,0.0598527938127518,883.030029296875,0.0,3.99876475334167,0.562836349010468,0.295175641775131,0.0484449155628681,20.9089260101318,-0.192517504096031,2.60123014450073,0.646886765956879
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,2.01303863525391,3.78559994697571,2.39064002037048,1.55555558204651,-0.0147821689024568,1.63413548469543,1.04994332790375,0.999377191066742,23.4911079406738,2.0,6.75483989715576,0.612310349941254,0.440610438585281,0.563661098480225,0.0,15.7143325805664,0.0,45.8199996948242,4.95056247711182,0.148308381438255,466.029998779297,0.0,3.84061884880066,1.08164691925049,0.0651353448629379,0.219811335206032,16.9089260101318,0.00671140290796757,3.05057907104492,1.71307837963104
+InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,2.88943338394165,6.07438039779663,4.28214693069458,3.76923084259033,-0.377963572740555,2.86309313774109,1.53326976299286,2.40738558769226,33.4333229064941,1.0,6.53948402404785,1.74768614768982,2.52608823776245,0.300349175930023,1.0,0.81649661064148,1.0,,9.28397274017334,0.120451420545578,601.099975585938,0.0,10.0856027603149,4.84628915786743,0.716129004955292,0.159559890627861,43.8515243530273,-0.558658480644226,8.24663734436035,4.73431158065796
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.23275125026703,5.36507940292358,2.02431726455688,3.5,-0.00263429433107376,1.59137761592865,0.98559856414795,0.807720065116882,15.6719408035278,0.0,6.48749780654907,0.476289659738541,0.600698351860046,0.284517794847488,0.0,12.3619976043701,0.0,77.3399963378906,5.44482946395874,0.0555555559694767,574.030029296875,0.0,4.38706636428833,0.897750914096832,0.0403576269745827,0.100116394460201,21.847728729248,-0.0137823885306716,3.01163721084595,1.01845073699951
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.367020457983017,11.1111106872559,1.3947879076004,9.67901229858398,-0.310027956962585,0.883842825889587,0.926776707172394,0.607617795467377,26.721622467041,1.0,6.1819806098938,0.286433756351471,0.182665541768074,0.0,0.0,0.0,0.0,54.5699996948242,7.08333921432495,0.0,1577.05004882812,0.0,4.42542695999146,0.290619105100632,0.550389409065247,0.0,25.7482891082764,-0.579319775104523,2.61653876304626,0.3820461332798
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.627074122428894,3.1640625,1.22033607959747,1.60000002384186,-0.0294161457568407,0.839010834693909,0.622008442878723,0.366250514984131,8.99627590179443,1.0,4.72284078598022,0.177149802446365,0.219913199543953,0.282117545604706,0.0,8.44211196899414,0.0,44.4799995422363,3.64682960510254,0.0532932952046394,290.019989013672,0.0,2.58179330825806,0.441986858844757,0.244870468974113,0.0708615332841873,12.5489377975464,-0.141916289925575,1.79486393928528,0.569400668144226
+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%29,0.387579053640366,5.02422142028809,0.811644434928894,3.70370364189148,0.0268169119954109,0.520403027534485,1.08377695083618,0.213545233011246,11.6604595184326,1.0,5.60484266281128,0.0839137211441994,0.27802911400795,0.184195280075073,0.0,9.3907413482666,0.0,77.7600021362305,3.52366209030151,0.0240562614053488,285.040008544922,0.0,2.41972279548645,0.391465961933136,0.318831235170364,0.0354054644703865,16.0978755950928,-0.13157656788826,1.4178307056427,0.371276557445526
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,1.63265311717987,0.597213566303253,0.979591846466064,-0.00447946460917592,0.150000005960464,0.288675129413605,0.0,0.0,0.0,2.38962864875793,0.0,0.150000005960464,0.0,0.0,1.0,0.0,63.189998626709,2.31420826911926,0.0750000029802322,114.029998779297,0.0,1.55571103096008,0.212132036685944,0.155081227421761,0.0,12.847728729248,-0.111370421946049,0.956023514270782,0.224999994039536
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0786290466785431,2.51999998092651,0.33919283747673,1.79999995231628,-0.158524662256241,0.162909939885139,0.577350258827209,0.0372678004205227,4.66002702713013,0.0,3.37694931030273,0.0,0.102456383407116,0.16666667163372,0.0,2.14913988113403,0.0,66.2399978637695,1.99824130535126,0.0166666675359011,88.0400009155273,0.0,1.21483957767487,0.110381416976452,0.276294201612473,0.01490711979568,10.2689142227173,-0.232659354805946,0.628162145614624,0.108120687305927
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.08678770065308,2.93877553939819,1.19118571281433,1.75,-0.00885003712028265,0.484116762876511,0.952529728412628,0.262891709804535,7.16618537902832,0.0,4.39026069641113,0.0240562614053488,0.527510583400726,0.222222223877907,0.0,5.11154460906982,0.0,26.0200004577637,3.44337558746338,0.020833333954215,439.010009765625,0.0,2.8123927116394,0.849679350852966,0.0178787317126989,0.0745281279087067,10.3599882125854,-0.00826219841837883,1.73803389072418,1.12373566627502
+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%2C1-2H3,0.858596801757812,7.69526624679565,1.76278209686279,4.5,-0.00545046851038933,1.17620265483856,1.03025674819946,0.594694674015045,21.4945526123047,0.0,7.71898174285889,0.31417578458786,0.402750372886658,0.286596477031708,0.0,15.9827899932861,0.0,44.4799995422363,5.98350477218628,0.0518340393900871,1027.03002929688,0.0,4.10788059234619,0.752023577690125,0.316135227680206,0.0656057596206665,20.9089260101318,-0.174412310123444,2.82867765426636,0.850901424884796
+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%2C1H3,2.42774963378906,4.83555555343628,2.3164176940918,1.98347103595734,-0.0419346615672112,1.65098083019257,1.33241188526154,0.93836784362793,34.3729400634766,2.0,7.98535537719727,0.546919941902161,0.597574770450592,0.445511013269424,0.0,15.9953508377075,0.0,60.1599998474121,5.68495750427246,0.0642361119389534,655.030029296875,0.0,4.42252826690674,1.38155233860016,0.26698899269104,0.129106134176254,19.9089260101318,-0.0760945007205009,3.35151839256287,1.8607474565506
+InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,0.0,1.85185182094574,0.0,2.66666674613953,0.127018436789513,0.0,1.65470051765442,0.0,0.0,1.0,3.52072596549988,0.0,1.73886072635651,0.0,0.0,0.0,0.0,37.2999992370605,2.37857103347778,0.0,7.05000019073486,0.0,3.084144115448,0.9801744222641,0.377061873674393,0.0,31.687198638916,-0.128912687301636,0.727501928806305,0.311786562204361
+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%2C21-22H2,1.76343166828156,7.71349859237671,2.43646693229675,4.30839014053345,-0.000790099904406816,1.76880323886871,1.47713649272919,0.912832200527191,30.498556137085,0.0,9.63720607757568,0.575890302658081,0.58828341960907,0.394337564706802,0.0,27.5189113616943,0.0,75.8899993896484,7.04145193099976,0.0833333358168602,1219.03002929688,0.0,5.19636726379395,1.07362878322601,0.0644989758729935,0.087630569934845,23.079963684082,-0.0209264773875475,3.57229280471802,1.43117260932922
+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%2C2H3,9.95773696899414,5.25,6.30407047271729,2.11111116409302,0.00350976292975247,4.97722721099854,2.3372950553894,3.62437033653259,37.328369140625,1.0,10.2627420425415,2.74265050888062,1.63061356544495,1.06862235069275,0.0,21.3989067077637,0.0,37.2999992370605,8.91004180908203,0.367199093103409,2139.02001953125,2.14913988113403,8.25918865203857,4.51252222061157,0.214740142226219,0.756417214870453,23.5489387512207,-0.0558813326060772,7.59232664108276,7.44281673431396
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,4.86144018173218,18.0697269439697,5.8026647567749,10.5024003982544,-0.193650022149086,3.99051833152771,5.53934621810913,2.29762935638428,117.219635009766,5.0,24.2530994415283,1.47760057449341,1.86473214626312,0.787201344966888,0.0,39.8838005065918,0.0,294.459991455078,16.5666046142578,0.147771224379539,4404.18017578125,0.0,12.7015790939331,3.23224592208862,0.799734055995941,0.211281001567841,72.9166793823242,-0.212200790643692,8.55436515808105,4.06293201446533
+InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,4.0,0.144337564706802,4.0,-0.000597664329688996,0.0,0.0,0.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.84933531284332,0.0,176.020004272461,0.0,0.95412415266037,0.0,0.0258238483220339,0.0,5.71997594833374,-0.00787768792361021,0.394337564706802,0.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.66931140422821,10.3469390869141,2.77875185012817,6.49750089645386,-0.258172333240509,1.82762670516968,2.51230525970459,0.970848202705383,50.1462745666504,4.0,12.5559740066528,0.53082811832428,0.865191280841827,0.32819864153862,0.0,16.0254917144775,0.0,,8.73405265808105,0.0766792371869087,1180.09997558594,0.0,6.49956655502319,1.46677803993225,0.638088941574097,0.0830052196979523,39.4400520324707,-0.274603754281998,4.34638118743896,1.64263105392456
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.635595858097076,4.02216053009033,1.23318195343018,1.91999995708466,0.0217187218368053,0.724303960800171,0.735702276229858,0.392604529857635,13.6604595184326,0.0,5.40972709655762,0.21534937620163,0.288611769676208,0.301472395658493,0.0,9.72190475463867,0.0,38.689998626709,4.01208829879761,0.0580769516527653,420.029998779297,0.0,2.79323816299438,0.603998422622681,0.38530245423317,0.061677772551775,15.3234071731567,-0.269063860177994,1.96140730381012,0.697288453578949
+InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.464634537696838,7.3125,1.1988707780838,4.88888883590698,-0.0369979292154312,0.88565182685852,0.40824830532074,0.424509078264236,17.2318420410156,0.0,5.17120838165283,0.210511818528175,0.235702261328697,0.117851130664349,0.0,7.88308000564575,0.0,18.4599990844727,5.28674221038818,0.0277777779847383,494.040008544922,0.0,3.1680736541748,0.368390560150146,0.456876963376999,0.039283711463213,30.9744453430176,-0.359446406364441,2.02333879470825,0.393802672624588
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,2.25,0.0,4.0,-0.00710728205740452,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.288675129413605,0.0,0.0,1.0,0.0,0.0,1.94332885742188,0.0,101.01000213623,0.0,1.40467715263367,0.327326834201813,0.0280767232179642,0.0,12.7127532958984,-0.0164020527154207,0.654653668403625,0.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.27746033668518,0.0,37.0200004577637,0.0,1.96396100521088,0.0,0.0663592517375946,0.0,90.5161819458008,-0.0165898129343987,1.92857146263123,0.0
+InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,6.0,0.477062076330185,6.0,-0.000586994865443558,0.197168782353401,0.0,0.0721687823534012,3.33237051963806,0.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,2.84933519363403,0.0,358.019989013672,0.0,1.6612309217453,0.0,0.0258236769586802,0.0,7.71997594833374,-0.00787866022437811,0.924667656421661,0.0
+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%2Fh1-5H3,4.67701101303101,6.62993574142456,2.43341207504272,3.67346930503845,0.0405692979693413,1.56937325000763,3.18048405647278,0.61147803068161,58.5458374023438,6.0,10.0741443634033,0.308880150318146,1.84200847148895,0.156742617487907,0.0,0.0,0.0,102.419998168945,6.01626539230347,0.015625,876.090026855469,2.87174582481384,5.69214963912964,2.22545623779297,0.168144136667252,0.0600256361067295,26.7267780303955,0.00171384727582335,3.19214963912964,3.36472344398499
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,2.22222232818604,0.38490018248558,1.33333337306976,0.0,0.222222223877907,0.0,0.0,0.0,,2.12132024765015,0.0,0.0,0.0,,0.0,0.0,0.0,2.0,0.0370370373129845,114.0,0.0,1.15470051765442,0.0,0.0,0.0,6.0,0.0,0.666666686534882,0.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.34938430786133,3.3950617313385,3.38137316703796,1.5625,-0.0746820494532585,1.95223665237427,1.15470051765442,0.998824298381805,69.986946105957,0.0,5.154700756073,0.28571429848671,1.30930733680725,0.222222223877907,0.0,0.0,0.0,0.0,5.92792224884033,0.0370370373129845,192.059997558594,0.0,5.69027423858643,4.48108768463135,0.298728197813034,0.251976311206818,58.2765197753906,3.46944695195361e-18,5.8567099571228,6.42127370834351
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.288675129413605,0.0,7.01000022888184,0.0,0.0,0.0,0.156959161162376,0.0,2.77446913719177,-0.0784795805811882,0.0,0.0
+InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,1.69841468334198,9.98810958862305,3.43199157714844,6.20408153533936,-0.000599027262069285,2.28554344177246,1.00886201858521,1.4615181684494,29.6698150634766,1.0,8.87685298919678,0.975509405136108,0.734216749668121,0.310301214456558,0.0,11.2608127593994,0.0,54.7400016784668,9.23765277862549,0.0580769516527653,2139.0400390625,0.0,7.16461944580078,1.37870669364929,0.386446088552475,0.0647992268204689,30.4511604309082,-0.231090471148491,5.09444665908813,1.54764199256897
+InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.750154256820679,4.48148155212402,1.3776113986969,2.26843094825745,-0.000261752778897062,0.885475873947144,0.538451671600342,0.359116762876511,13.498556137085,0.0,5.32368564605713,0.194355383515358,0.238835453987122,0.190371423959732,0.0,11.3998241424561,0.0,26.0200004577637,4.27670907974243,0.0598527938127518,469.010009765625,0.0,2.95327591896057,0.53222930431366,0.0153520172461867,0.0459639020264149,13.3599882125854,-0.00508630322292447,2.04558372497559,0.707068979740143
+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%29,4.72932100296021,15.2908163070679,4.81914091110229,8.28341865539551,0.440170526504517,3.11802864074707,2.69691157341003,1.82232105731964,97.2655029296875,1.0,16.0511131286621,1.06005012989044,1.40929567813873,0.494111806154251,1.0,25.1398105621338,0.907166600227356,191.130004882812,12.8881978988647,0.230946183204651,3635.13989257812,0.0,9.91901016235352,3.1832914352417,1.16181898117065,0.307199597358704,60.6467323303223,-0.47065606713295,7.32613372802734,3.98633313179016
+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%29,0.891359627246857,4.24489784240723,1.9956511259079,2.34319519996643,0.132507562637329,1.02717709541321,1.12200844287872,0.581731975078583,20.5513858795166,2.0,6.25553274154663,0.307600766420364,0.413168996572495,0.435857951641083,0.0,5.69378614425659,0.200000002980232,,4.8716835975647,0.159856364130974,302.070007324219,0.0,3.80042028427124,0.765248000621796,0.354995012283325,0.137766435742378,23.5311241149902,-0.179683208465576,2.74217414855957,1.03887152671814
+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%2C1-5H3,16.2653503417969,8.54222202301025,8.28645133972168,4.08163261413574,0.0957601815462112,6.34908819198608,5.11469078063965,4.70547866821289,70.977653503418,1.0,16.3871917724609,3.23337483406067,3.49788618087769,1.14778995513916,0.0,22.0230903625488,0.0,118.220001220703,12.8877143859863,0.341478914022446,5344.06005859375,4.80323028564453,12.926718711853,7.30545854568481,0.507839798927307,0.815297961235046,37.6468124389648,-0.124755285680294,10.4827661514282,11.6532392501831
+InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.47534155845642,7.51300716400146,2.06583952903748,4.73338222503662,0.163060948252678,1.28309404850006,2.08073353767395,0.685382962226868,28.2801055908203,1.0,9.30275917053223,0.392142742872238,1.12360525131226,0.23848395049572,0.0,14.4015293121338,0.0,35.5299987792969,6.93442583084106,0.0555555559694767,1101.0400390625,2.0800838470459,5.57166004180908,1.43263149261475,0.454747587442398,0.0706150457262993,31.0361614227295,-0.245654344558716,3.33383083343506,1.59116077423096
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.14982986450195,0.0,69.0,0.0,0.471404522657394,0.0,0.0,0.0,4.0,0.0,0.16666667163372,0.0
+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%2C1H3,2.57593584060669,5.65289258956909,2.50855207443237,2.390625,-0.0187786258757114,1.74504494667053,1.58440625667572,0.994504392147064,45.0296783447266,4.0,8.94760608673096,0.587092876434326,0.618575513362885,0.422030478715897,0.0,15.9953508377075,0.0,68.2799987792969,5.98503732681274,0.0642361119389534,581.049987792969,0.0,4.61456966400146,1.39562058448792,0.309093177318573,0.12639494240284,23.4578647613525,-0.0666496306657791,3.45024061203003,2.01969695091248
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.513200223445892,2.93877553939819,1.13290584087372,1.38271605968475,0.0,0.756600141525269,0.333333343267441,0.303561210632324,6.0,0.0,4.08907318115234,0.153877794742584,0.16666667163372,0.235702261328697,0.0,8.59655952453613,0.0,0.0,3.40470051765442,0.0555555559694767,271.0,0.0,2.34715056419373,0.38490018248558,0.0,0.0641500279307365,10.0,0.0,1.65868926048279,0.5
+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%2C1-4H3,12.9763450622559,5.32544374465942,6.18051719665527,1.97025585174561,0.0356549620628357,4.85979270935059,3.89808940887451,3.60707902908325,69.8549652099609,1.0,12.8060855865479,2.330322265625,2.61490654945374,2.99700427055359,0.0,11.5696105957031,0.0,118.220001220703,9.26879119873047,0.980714797973633,2599.06005859375,4.977219581604,9.41183185577393,5.80818510055542,0.544784069061279,1.66323065757751,30.6468143463135,-0.104785472154617,7.8988299369812,8.88332939147949
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.220386534929276,7.11111116409302,0.834212124347687,7.0,0.0014878319343552,0.564294874668121,0.288675129413605,0.21401558816433,7.66474103927612,0.0,3.38962864875793,0.111803397536278,0.129099443554878,0.0,1.0,0.0,0.0,29.2600002288818,4.30486822128296,0.0,751.02001953125,0.0,2.74307560920715,0.182574182748795,0.053813599050045,0.0,10.7199764251709,-0.0235660187900066,1.5977611541748,0.193649172782898
+InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,2.25,0.0,4.0,-0.023993007838726,0.0,0.40824830532074,0.0,0.0,1.0,1.80209517478943,0.0,0.149071201682091,0.0,1.0,0.0,0.0,46.3300018310547,1.19931364059448,0.0,80.0299987792969,0.0,0.770878255367279,0.0608580633997917,0.195165738463402,0.0,6.49444532394409,-0.13063557446003,0.166267320513725,0.0
+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%29,0.71141517162323,6.07438039779663,1.60636961460114,3.76923084259033,-0.0144907310605049,1.03550899028778,0.89516818523407,0.420228838920593,16.2432613372803,0.0,6.73697376251221,0.175596728920937,0.36455824971199,0.256364077329636,0.0,7.89757919311523,0.0,,5.30963277816772,0.0737416818737984,784.049987792969,0.0,3.80571627616882,0.627356469631195,0.208152368664742,0.0778678804636002,17.7999401092529,-0.0563267841935158,2.52325201034546,0.695948123931885
+InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.32307195663452,5.55765581130981,1.57055389881134,4.42361116409302,-0.0209574215114117,0.820127427577972,2.18682599067688,0.425801187753677,36.5125350952148,0.0,7.37670469284058,0.22048357129097,1.20851135253906,0.175366476178169,0.0,7.49349641799927,0.0,32.5900001525879,5.32543992996216,0.0240562614053488,489.040008544922,2.38110160827637,4.66975975036621,1.11561226844788,0.209290400147438,0.0665826052427292,32.5599632263184,-0.116025291383266,2.29582524299622,1.39513182640076
+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%29,0.648192048072815,6.66666650772095,1.18237721920013,4.42361116409302,-0.0667934566736221,0.714371144771576,1.24845516681671,0.336849838495255,25.7321262359619,2.0,6.76525354385376,0.178174614906311,0.335278689861298,0.135508760809898,0.0,7.18844223022461,0.25,75.9599990844727,4.6975154876709,0.0240562614053488,544.059997558594,0.0,3.0011670589447,0.492379188537598,0.342639356851578,0.0313375033438206,19.8178520202637,-0.128971055150032,1.72996127605438,0.641410350799561
+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%29,1.15451741218567,9.83364868164062,2.29928851127625,6.81656789779663,0.125722497701645,1.51010203361511,0.945705771446228,0.877377927303314,30.6373195648193,1.0,7.44298601150513,0.436116397380829,0.36873984336853,0.107038088142872,1.0,10.6466913223267,0.0,40.5400009155273,7.41583490371704,0.0277777779847383,1102.05004882812,0.0,5.03468084335327,0.743748545646667,0.373131155967712,0.0320644564926624,36.3344345092773,-0.168569728732109,3.20450973510742,1.05117642879486
+InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.179808929562569,3.11111116409302,0.745271801948547,1.79999995231628,0.000690620683599263,0.425320863723755,0.20412415266037,0.134448006749153,6.90347480773926,0.0,2.91228413581848,0.0514344498515129,0.117851130664349,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,3.06602072715759,0.0320750139653683,169.009994506836,0.0,1.88649046421051,0.269713371992111,0.0492447726428509,0.0226804614067078,15.7127532958984,-0.0244551729410887,1.3057347536087,0.272154480218887
+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%29,2.27084279060364,4.03292179107666,2.21493148803711,1.67521369457245,-0.054496880620718,1.45376932621002,1.21379792690277,0.82646131515503,24.855655670166,0.0,7.23468542098999,0.454105347394943,0.567162871360779,0.696713507175446,1.0,8.6147813796997,0.63245552778244,52.0099983215332,5.15892505645752,0.109435893595219,660.039978027344,0.0,4.01978397369385,1.256875872612,0.212462276220322,0.176788255572319,17.4399528503418,-0.167562410235405,2.98564219474792,1.87188005447388
+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%29,9.17217445373535,21.3266181945801,7.91240072250366,10.9301128387451,-0.17443685233593,5.23556709289551,5.35378885269165,3.19531607627869,139.094329833984,3.0,26.2581615447998,1.83800458908081,2.74674010276794,1.0168741941452,2.0,31.4953594207764,1.12468266487122,,19.7898139953613,0.15311436355114,11219.16015625,1.52262949943542,16.1167888641357,5.65123605728149,1.57845425605774,0.288151621818542,69.7335815429688,-0.67102986574173,11.8547830581665,7.33929777145386
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,2.22222232818604,0.0,3.0,0.100744463503361,0.0,0.666666686534882,0.0,0.0,1.0,2.48803377151489,0.0,0.423858374357224,0.0,0.0,0.0,0.0,37.2999992370605,2.0257134437561,0.0,19.0400009155273,0.0,1.73519885540009,0.437030732631683,0.332954734563828,0.0,22.9744453430176,-0.10978115350008,0.560031235218048,0.0
+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%2C16-17H2,1.53873026371002,5.76000022888184,2.00318169593811,3.48444437980652,0.0321035832166672,1.32037937641144,1.35105729103088,0.750921726226807,24.1393203735352,0.0,7.5029935836792,0.380648612976074,0.729695737361908,0.368390560150146,0.0,15.8385400772095,0.0,52.0400009155273,5.89441823959351,0.0481125228106976,628.039978027344,0.0,4.70290756225586,1.29484522342682,0.0922558382153511,0.116352938115597,33.1454849243164,-0.0219810679554939,3.19262623786926,1.36088800430298
+InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.258198887109756,0.0,1.0,0.0,0.0,29.2600002288818,1.15262603759766,0.0,109.019996643066,0.0,0.963611364364624,0.0,0.0596734099090099,0.0,4.71997594833374,-0.0337235257029533,0.0,0.0
+InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,9.0,0.70710676908493,9.14285755157471,0.00616881065070629,0.364276707172394,0.0,0.213388353586197,6.66474103927612,0.0,3.12132024765015,0.119638346135616,0.0,0.0,0.0,0.0,0.0,24.0599994659424,4.37132024765015,0.0,751.02001953125,0.0,2.56066012382507,0.0,0.0592663437128067,0.0,10.7199764251709,-0.00691558886319399,1.43566012382507,0.0
+InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.61141961812973,4.48148155212402,1.30617260932922,2.47933888435364,-0.00018102556350641,0.884900152683258,0.622008442878723,0.386894524097443,11.1661853790283,0.0,5.41804218292236,0.202374130487442,0.262891709804535,0.190371423959732,0.0,11.7084808349609,0.0,26.0200004577637,4.2707257270813,0.0598527938127518,469.010009765625,0.0,2.98803377151489,0.496011286973953,0.0153829231858253,0.0459639020264149,13.3599882125854,-0.00502963876351714,2.01780605316162,0.580187559127808
+InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,2.25,0.0,4.0,0.0419334247708321,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.524890661239624,0.0,0.0,1.0,0.0,0.0,2.51933932304382,0.0,29.0300006866455,0.0,2.13103771209717,0.595170080661774,0.152642473578453,0.0,28.1382598876953,-0.0496864542365074,1.04978132247925,0.0
+InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.182246178388596,3.92000007629395,1.13564145565033,2.38016533851624,-0.0205108150839806,0.757076680660248,0.20412415266037,0.502847373485565,4.99655437469482,1.0,3.26583743095398,0.0788675099611282,0.100000001490116,0.0,1.0,0.0,1.0,32.6699981689453,3.51502966880798,0.0,369.029998779297,0.0,2.44952630996704,0.182246178388596,0.058386106044054,0.0,10.4944448471069,-0.0322696194052696,1.69792556762695,0.207735031843185
+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%29,0.695985853672028,11.5226335525513,1.99568200111389,9.03686046600342,0.0804787576198578,1.28453171253204,1.30341649055481,0.685038149356842,24.4911079406738,0.0,8.89262199401855,0.386277556419373,0.645370423793793,0.164266422390938,0.0,12.0373210906982,0.0,62.0499992370605,7.77417659759521,0.0240562614053488,1939.0400390625,0.0,5.65660810470581,0.721770942211151,0.370870351791382,0.0375895611941814,24.6833953857422,-0.201298296451569,3.23043608665466,0.714346528053284
+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%2C1-4H3,1.19495368003845,7.13580226898193,2.0595850944519,4.5,0.0122478641569614,1.34905076026917,1.40824830532074,0.846605122089386,20.3323707580566,0.0,8.28534698486328,0.462066680192947,0.831987082958221,0.214076176285744,2.0,14.3116302490234,0.0,6.48000001907349,6.58590936660767,0.0555555559694767,1422.02001953125,0.0,5.29852533340454,1.37668943405151,0.166427701711655,0.0641289129853249,19.7199764251709,-0.112346433103085,3.31372451782227,1.26497995853424
+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%29,7.16057634353638,17.8752002716064,7.05727195739746,10.52734375,-0.193183839321136,5.0102219581604,8.81057643890381,3.15249872207642,158.181365966797,10.0,28.9362106323242,2.10343360900879,2.83245873451233,0.937020421028137,0.0,37.7282447814941,0.0,426.420013427734,18.6347312927246,0.125863581895828,4263.259765625,0.0,15.2974863052368,4.7367959022522,1.35550630092621,0.275738030672073,97.0624465942383,-0.485535621643066,10.2356443405151,5.80765914916992
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,0.303045749664307,4.0,-0.0365978591144085,0.0,0.0,0.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.19801902770996,0.0,44.0200004577637,0.0,1.0765768289566,0.0,0.0772592276334763,0.0,20.4255065917969,-0.0332078598439693,0.534522473812103,0.0
+InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,1.63265311717987,0.0,5.33333349227905,0.0526746362447739,0.0,1.56066012382507,0.0,0.0,0.0,2.91421365737915,0.0,2.09263730049133,0.0,0.0,0.0,0.0,0.0,2.85617733001709,0.0,19.0400009155273,0.0,3.53213882446289,1.54629719257355,0.190266981720924,0.0,36.8510131835938,-0.0728515684604645,1.36370599269867,0.584445416927338
+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%29,0.551119387149811,9.20918369293213,1.7373263835907,9.58579921722412,0.115501619875431,1.01635885238647,2.66583180427551,0.560745537281036,25.2930908203125,0.0,9.66361618041992,0.362473607063293,0.504339337348938,0.165963649749756,1.0,5.5662636756897,1.21644043922424,107.589996337891,6.50804281234741,0.0645284727215767,1180.09997558594,0.0,4.6284875869751,0.543943524360657,0.617892742156982,0.0581285208463669,28.4405288696289,-0.349193751811981,2.70034766197205,0.640296638011932
+InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.286372244358063,2.51999998092651,0.566452920436859,1.79999995231628,-0.000120649856398813,0.414672315120697,0.577350258827209,0.087630569934845,2.16618514060974,,3.3650438785553,0.0,0.262891709804535,0.16666667163372,,5.65685415267944,0.0,26.0200004577637,2.61004233360291,0.0277777779847383,233.009994506836,0.0,1.91068363189697,0.303561210632324,0.0168173983693123,0.0438152849674225,8.35998821258545,-0.00572856608778238,1.07735025882721,0.239411175251007
+InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,3.20000004768372,0.0789344683289528,5.33333349227905,-0.0193323809653521,0.0,0.40824830532074,0.0,2.49827718734741,0.0,2.18252205848694,0.0,0.0456435456871986,0.0,0.0,0.5,0.0,53.310001373291,1.3216814994812,0.0,70.0299987792969,0.0,0.589670360088348,0.0263523142784834,0.231235846877098,0.0,7.90892601013184,-0.199081853032112,0.194963529706001,0.0186339002102613
+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,1.11805987358093,6.43787002563477,1.76791286468506,3.99583768844604,0.0108154136687517,1.06872153282166,1.39516818523407,0.533206284046173,34.7267036437988,2.0,7.91611242294312,0.22688926756382,0.591416001319885,0.291233360767365,0.0,13.0106897354126,0.0,43.3699989318848,5.69029808044434,0.0518340393900871,370.059997558594,0.0,4.27145290374756,0.91360330581665,0.232480511069298,0.0881382301449776,36.1089019775391,-0.0574504658579826,2.69974112510681,1.06673061847687
+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%29,1.97110533714294,5.78000020980835,2.51151442527771,2.88000011444092,-0.00252450932748616,1.75686252117157,1.36557853221893,0.997799277305603,31.1541519165039,0.0,8.48842716217041,0.55283260345459,0.578846037387848,0.40759339928627,0.0,8.4934778213501,0.0,121.839996337891,6.18140935897827,0.0801875367760658,1102.06994628906,0.0,4.7612886428833,1.17085099220276,0.331382423639297,0.118465080857277,21.5199165344238,-0.218105524778366,3.44855713844299,1.62696886062622
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.60356748104095,0.0,10.0200004577637,0.0,0.909137308597565,0.0,0.104592353105545,0.0,18.4255065917969,-0.0697282329201698,0.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.63265311717987,0.0,5.33333349227905,0.0154554387554526,0.0,1.56066012382507,0.0,0.0,0.0,2.91421365737915,0.0,1.11237239837646,0.0,0.0,0.0,0.0,9.22999954223633,2.11237239837646,0.0,259.010009765625,3.36358571052551,2.31649661064148,0.61237245798111,0.168171614408493,0.0,6.77446889877319,-0.0867317318916321,0.61237245798111,0.20412415266037
+InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,7.0,0.413011431694031,7.19999980926514,0.111926056444645,0.219874396920204,0.0,0.104443646967411,4.66418409347534,0.0,2.41421365737915,0.0322748608887196,0.0,0.0,0.0,0.0,0.0,29.4599990844727,3.10068488121033,0.0,385.019989013672,0.0,1.68953263759613,0.0,0.269802421331406,0.0,9.54893779754639,-0.116315901279449,0.877853214740753,0.0
+InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0525783412158489,8.10000038146973,0.699366331100464,7.90123462677002,0.0491257160902023,0.360025495290756,0.288675129413605,0.171420574188232,7.66446256637573,1.0,3.71630859375,0.0840241983532906,0.115470051765442,0.0,1.0,0.0,1.0,32.6699981689453,4.0146689414978,0.0,566.030029296875,0.0,2.47290444374084,0.113807119429111,0.242558270692825,0.0,12.4944448471069,-0.122599929571152,1.35311305522919,0.0743570029735565
+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%2C1-2H3,1.17347240447998,6.43787002563477,1.78141415119171,3.32179927825928,0.0924159958958626,1.17809188365936,1.13807117938995,0.634576857089996,23.9931087493896,0.0,7.43748807907104,0.333140581846237,0.451184451580048,0.310875236988068,0.0,15.0080585479736,0.0,70.5,5.52816295623779,0.0481125228106976,919.039978027344,0.0,3.91345882415771,0.945359408855438,0.340085357427597,0.0714758932590485,20.268913269043,-0.178155511617661,2.800288438797,1.10783922672272
+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%29,2.49494576454163,3.53875231742859,3.01035833358765,1.546875,-0.0481136068701744,2.3822820186615,0.894173979759216,1.39094066619873,16.3570995330811,0.0,6.28625202178955,0.935019969940186,0.47747141122818,0.648104131221771,1.0,8.9062271118164,1.0,53.7000007629395,5.70203447341919,0.219020053744316,974.039978027344,0.0,4.62896919250488,1.14936113357544,0.229221642017365,0.315344512462616,15.4399518966675,-0.166599407792091,3.7165515422821,1.88137233257294
+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%2C3-4H2,4.68471479415894,4.34911251068115,3.24216198921204,2.48828125,-0.0228299684822559,2.48183035850525,2.35380864143372,1.46552443504333,39.1493873596191,2.0,7.7590389251709,0.995282053947449,3.56898164749146,0.615596115589142,1.0,6.87156677246094,0.0,62.6800003051758,6.59340715408325,0.184332758188248,385.070007324219,0.0,7.77732419967651,2.3341372013092,0.43500217795372,0.278502225875854,47.1749382019043,-0.228622242808342,4.03246784210205,3.6075336933136
+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%29,0.902746856212616,6.40582704544067,1.82236266136169,4.25,0.298081129789352,1.01451373100281,2.60760712623596,0.604545474052429,36.2425765991211,2.0,9.51916122436523,0.34177154302597,0.520062506198883,0.464041620492935,0.0,5.87101554870605,0.338061690330505,132.679992675781,5.70082187652588,0.107108667492867,245.110000610352,0.0,4.18003606796265,0.806065320968628,0.809455096721649,0.111772589385509,34.8117256164551,-0.431308269500732,2.70586347579956,0.953585743904114
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,4.0,0.0351364202797413,4.0,-0.0898998230695724,0.0,0.0,0.0,1.77446901798248,1.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,37.2999992370605,1.16056776046753,0.0,44.0200004577637,0.0,0.477604061365128,0.0,0.203314870595932,0.0,6.54893827438354,-0.0672179237008095,0.164633721113205,0.0
+InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.144337564706802,2.34375,0.946114242076874,1.5,-0.00359773938544095,0.632392168045044,0.288675129413605,0.0721687823534012,1.33209192752838,1.0,2.74318218231201,0.0,0.102062076330185,0.102062076330185,0.0,3.04182171821594,0.0,17.0699996948242,2.91123104095459,0.0883883461356163,247.009994506836,0.0,2.09933519363403,0.144337564706802,0.119860500097275,0.0360843911767006,7.77446889877319,-0.0240863692015409,1.4112309217453,0.153093114495277
+InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.745857000350952,3.1640625,1.25046277046204,1.451247215271,-0.000261715904343873,0.805288374423981,0.538451671600342,0.35018989443779,9.49855613708496,0.0,4.61657905578613,0.171731531620026,0.238835453987122,0.27130451798439,0.0,10.127366065979,0.0,26.0200004577637,3.61004233360291,0.0518340393900871,331.010009765625,0.0,2.56837558746338,0.53222930431366,0.0153520172461867,0.0715930610895157,11.3599882125854,-0.00508630461990833,1.82336151599884,0.707068979740143
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.137870818376541,2.51999998092651,0.452632397413254,1.79999995231628,-0.00383768999017775,0.286066293716431,0.577350258827209,0.0496903993189335,2.66418385505676,0.0,3.3650438785553,0.0,0.149071201682091,0.16666667163372,0.0,5.65685415267944,0.0,40.4599990844727,2.2685809135437,0.0277777779847383,140.020004272461,0.0,1.51639783382416,0.172132596373558,0.110546119511127,0.0248451996594667,9.54893779754639,-0.0325078591704369,0.849709272384644,0.135756701231003
+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%2C9-10H2,2.58968877792358,5.32525968551636,2.86801719665527,2.20320010185242,0.148666232824326,2.11573004722595,1.26256453990936,1.2546558380127,36.6504020690918,2.0,8.93412971496582,0.810561120510101,0.58117014169693,0.549626410007477,2.0,18.7522296905518,0.0,40.6199989318848,6.54972457885742,0.0909108966588974,845.039978027344,0.0,5.03989744186401,1.39484524726868,0.355355232954025,0.164997741580009,22.268913269043,-0.201447501778603,3.89605355262756,1.99653136730194
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,3.65672850608826,27.5625,5.67879629135132,24.1229667663574,0.176066890358925,3.60171437263489,4.36735963821411,2.13798570632935,91.8885192871094,6.0,21.4922695159912,1.36850333213806,1.8962630033493,0.0,0.0,35.7020988464355,0.0,288.510009765625,17.3447036743164,0.0,9214.16015625,0.0,13.6074419021606,2.86808753013611,1.58742237091064,0.0,61.9770240783691,-0.684777438640594,8.61160182952881,3.33178734779358
+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%29,0.229683205485344,5.671875,0.699512898921967,4.15224933624268,0.119460359215736,0.40282267332077,0.810617208480835,0.14593917131424,13.159294128418,1.0,5.34657096862793,0.0674886777997017,0.234364375472069,0.0589255653321743,0.0,4.49915361404419,0.0,74.5800018310547,3.63535928726196,0.0248451996594667,328.049987792969,0.0,2.33583331108093,0.303659737110138,0.332107037305832,0.0124225998297334,15.6289024353027,-0.150284215807915,1.26175963878632,0.273624956607819
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.206968367099762,5.76000022888184,1.18738877773285,5.53086423873901,0.0223692487925291,0.670563280582428,0.569035589694977,0.376270294189453,10.4474334716797,1.0,3.71708273887634,0.106932736933231,0.170555755496025,0.0,0.0,2.40685200691223,0.0,88.620002746582,4.39714527130127,0.0,394.040008544922,0.0,3.32417607307434,0.251847326755524,0.267620921134949,0.0,18.036678314209,-0.100243918597698,2.02714014053345,0.199702873826027
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.040824830532074,2.34375,0.782087981700897,1.1851851940155,-0.0246056914329529,0.157735019922256,0.20412415266037,0.040824830532074,2.66418385505676,1.0,2.55873084068298,0.0,0.100000001490116,0.102062076330185,1.0,0.0,1.0,32.6699981689453,2.51502966880798,0.0500000007450581,183.029998779297,0.0,1.74241960048676,0.182246178388596,0.0585289783775806,0.020412415266037,8.49444484710693,-0.0315862894058228,1.19792556762695,0.207735031843185
+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%2C1-6H3,13.1152296066284,9.14149856567383,6.18275213241577,4.08163261413574,-0.0454044379293919,4.69071102142334,3.92104625701904,3.27431917190552,83.7248229980469,3.0,15.7290410995483,2.10727214813232,2.44982624053955,2.04843640327454,0.0,13.6559495925903,0.0,120.889999389648,11.5360136032104,0.41952982544899,3844.09008789062,3.79684972763062,10.5061006546021,5.51024580001831,1.25618600845337,1.01448142528534,39.9702224731445,-0.612041234970093,7.8575611114502,9.03449058532715
+InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.134948149323463,2.72222232818604,0.349135011434555,1.70414197444916,-0.0327853038907051,0.183533772826195,0.760079681873322,0.043185755610466,6.24181222915649,0.0,3.87279200553894,0.00243975012563169,0.149275839328766,0.20412415266037,0.0,1.88988161087036,0.0,66.2399978637695,2.10389018058777,0.0144337564706802,72.0500030517578,0.0,1.34154677391052,0.194138810038567,0.370135307312012,0.0183653924614191,12.7709579467773,-0.230811432003975,0.712881088256836,0.152373015880585
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.335410207509995,0.0,0.0,0.0,0.0,62.6500015258789,1.42082035541534,0.0,52.0200004577637,0.0,1.25623059272766,0.0,0.0396737493574619,0.0,10.4877414703369,-0.0134777948260307,0.0,0.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.454724550247192,8.31999969482422,1.13718342781067,7.03999996185303,-0.0550851002335548,0.808054089546204,0.926776707172394,0.352955520153046,37.8250007629395,1.0,5.12132024765015,0.190254852175713,0.182665541768074,0.0,0.0,0.0,0.0,54.5699996948242,5.86736965179443,0.0,443.079986572266,0.0,3.56560683250427,0.290619105100632,0.72691822052002,0.0,45.8865509033203,-0.600496709346771,1.8172310590744,0.3820461332798
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.169289261102676,3.11111116409302,0.713712811470032,1.79999995231628,-4.63812102680095e-05,0.407100260257721,0.20412415266037,0.123928338289261,3.0,,2.91228413581848,0.0453609228134155,0.117851130664349,0.0721687823534012,,3.96540641784668,0.0,0.0,2.97134375572205,0.0320750139653683,268.0,0.0,1.83915197849274,0.253933906555176,0.00121357454918325,0.0226804614067078,8.0,-0.000279268540907651,1.25107300281525,0.253933906555176
+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%29,2.49486064910889,3.78559994697571,2.60773539543152,1.6457142829895,-0.041881013661623,1.95710909366608,1.07690334320068,1.14622843265533,18.1909141540527,0.0,6.79400014877319,0.696501433849335,0.632979512214661,0.667927622795105,0.0,10.8201303482056,0.0,,5.45923089981079,0.160207107663155,814.030029296875,0.0,4.51051473617554,1.39522325992584,0.128570348024368,0.256880134344101,16.079963684082,-0.0837952494621277,3.4849259853363,1.92890560626984
+InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0129099441692233,4.16666650772095,0.136997327208519,3.83999991416931,-0.0796011835336685,0.0288675129413605,0.288675129413605,0.0,4.10656118392944,0.0,2.30209517478943,0.0,0.0577350258827209,0.0,0.0,1.41421353816986,0.0,52.8199996948242,1.77659249305725,0.0,127.029998779297,0.0,0.861858248710632,0.0816496610641479,0.252474099397659,0.0,8.90892601013184,-0.194807887077332,0.415282636880875,0.0471249334514141
+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%29,0.70060408115387,4.88842964172363,1.62788236141205,2.57142853736877,0.155019819736481,0.845230400562286,1.03745746612549,0.508405804634094,22.8837566375732,2.0,6.42463445663452,0.251451313495636,0.35037836432457,0.499262422323227,0.0,5.69378614425659,0.338061690330505,138.139999389648,4.75172996520996,0.111281804740429,274.079986572266,0.0,3.43533277511597,0.661933183670044,0.369802713394165,0.119003258645535,24.89111328125,-0.196324601769447,2.42537569999695,0.826438367366791
+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%29,1.86323297023773,5.32544374465942,1.9982715845108,2.29072308540344,-0.326041221618652,1.08343553543091,1.29103946685791,0.519090533256531,35.7520942687988,,7.17953109741211,0.242734625935555,0.551823198795319,0.25716707110405,,7.5181999206543,0.0,82.25,5.26710891723633,0.0445750132203102,628.049987792969,0.5,3.77830338478088,1.46950852870941,0.415953427553177,0.0474097840487957,20.0433826446533,-0.294875830411911,2.96345019340515,2.1247763633728
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.176258653402328,2.51999998092651,0.508315861225128,1.79999995231628,-0.108617559075356,0.229576617479324,0.577350258827209,0.081989161670208,7.77965068817139,0.0,3.37694931030273,0.0,0.191899105906487,0.16666667163372,0.0,2.14913988113403,0.0,84.8099975585938,2.44545483589172,0.0166666675359011,88.0400009155273,0.0,1.61483955383301,0.20674255490303,0.217491880059242,0.0298142395913601,15.6221981048584,-0.164597168564796,0.843632221221924,0.235394597053528
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,2.25,0.0,4.0,-0.0309791192412376,0.0,0.40824830532074,0.0,0.0,1.0,1.80209517478943,0.0,0.200000002980232,0.0,1.0,0.0,1.0,32.6699981689453,1.27700138092041,0.0,80.0299987792969,0.0,0.928863227367401,0.0816496610641479,0.0653609186410904,0.0,6.49444532394409,-0.041026946157217,0.163299322128296,0.0
+InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.66829913854599,4.67999982833862,1.31790840625763,2.75,-0.00098565744701773,0.904654324054718,0.910683631896973,0.422776013612747,12.7479705810547,0.0,6.03990364074707,0.20915088057518,0.325885802507401,0.262891709804535,0.0,14.0599384307861,0.0,26.0200004577637,4.37039184570312,0.0555555559694767,443.019989013672,0.0,3.12890148162842,0.568750560283661,0.0788629651069641,0.0543142966926098,15.8620319366455,-0.0251874234527349,2.08823871612549,0.630112171173096
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0591247007250786,4.83950614929199,0.280117720365524,3.55555558204651,-0.0194794684648514,0.065618097782135,0.5,0.0,10.0438623428345,1.0,3.20102000236511,0.0,0.120710678398609,0.0,1.0,0.81649661064148,1.0,96.9800033569336,2.21224331855774,0.0,153.059997558594,0.0,1.25200533866882,0.203561648726463,0.255220711231232,0.0,12.4033708572388,-0.131692856550217,0.654852211475372,0.151606187224388
+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%2C1H3,8.85549831390381,19.921875,9.00854682922363,10.3105802536011,0.248974069952965,6.41003847122192,3.38625907897949,4.08982372283936,109.259742736816,2.0,22.3229560852051,2.64814591407776,1.99965810775757,1.0843780040741,2.0,50.0928421020508,0.0,59.0800018310547,20.2708759307861,0.354475796222687,7957.10009765625,1.0,15.5329427719116,4.69099283218384,0.884966492652893,0.58070033788681,86.6688690185547,-0.446674942970276,11.5764141082764,7.32278966903687
+InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.670455992221832,2.72222232818604,0.865769684314728,1.70414197444916,0.00158269691746682,0.482241958379745,0.760079681873322,0.177690327167511,8.06966018676758,0.0,3.87279200553894,0.0138888889923692,0.416653126478195,0.20412415266037,0.0,5.85380077362061,0.0,26.0200004577637,3.09365582466125,0.0240562614053488,217.020004272461,0.0,2.43734574317932,0.621993899345398,0.0411603711545467,0.0652223899960518,17.0727424621582,-0.0146500105038285,1.46694386005402,0.6297926902771
+InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,1.85185182094574,0.0,2.66666674613953,0.119563356041908,0.0,1.65470051765442,0.0,0.0,0.0,3.52072596549988,0.0,1.90012776851654,0.0,0.0,0.0,0.0,40.4599990844727,2.5059130191803,0.0,39.0499992370605,0.0,3.28422093391418,1.19230616092682,0.341715097427368,0.0,31.687198638916,-0.120417557656765,0.878310084342957,0.376418590545654
+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%2C1-2H3,2.41619873046875,7.13580226898193,2.09565162658691,4.23140478134155,-0.2851822078228,1.43395364284515,1.93663287162781,0.720889091491699,62.7333717346191,1.0,7.95732975006104,0.307068049907684,0.804750144481659,0.198741674423218,0.0,8.04132747650146,0.0,54.5699996948242,6.66548347473145,0.020833333954215,442.089996337891,0.0,5.01549291610718,1.72501111030579,0.666208922863007,0.0812850072979927,58.5993041992188,-0.596909403800964,3.59411907196045,1.88407516479492
+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%29,2.1931836605072,11.0394811630249,3.77323794364929,7.57119989395142,-0.0776382759213448,2.68252015113831,2.81377935409546,1.66494679450989,41.2761383056641,0.0,13.1580781936646,1.03576147556305,1.51366364955902,0.5838942527771,0.0,15.060097694397,0.0,105.199996948242,11.0680208206177,0.0920459628105164,3032.080078125,1.14471423625946,9.11783981323242,1.85451698303223,0.532957494258881,0.169249266386032,38.4766311645508,-0.293794274330139,5.73979234695435,1.98510313034058
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,9.32569599151611,14.6319446563721,8.27141380310059,6.43681001663208,0.250449061393738,6.66730976104736,2.90588569641113,4.74426651000977,100.837020874023,2.0,18.8552913665771,3.51129913330078,1.58789002895355,1.11555051803589,1.0,35.1200637817383,0.333333343267441,0.0,15.1527910232544,0.277948379516602,6389.10986328125,0.0,12.0831289291382,4.12657165527344,1.4899822473526,0.577194035053253,51.6901969909668,-0.841692209243774,10.2356986999512,6.64595460891724
+InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0279508493840694,5.14285707473755,0.542445302009583,7.19999980926514,-0.00252193049527705,0.243401706218719,0.40824830532074,0.118401698768139,4.49827718734741,0.0,2.88962864875793,0.0,0.079056940972805,0.0,0.0,1.80720400810242,0.0,44.0800018310547,3.03426694869995,0.0,344.019989013672,0.0,1.90380072593689,0.0559016987681389,0.0949502065777779,0.0,9.13445663452148,-0.0452564880251884,1.01713347434998,0.0395284704864025
+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%29,0.884591519832611,5.76000022888184,1.76368987560272,3.48444437980652,0.153337508440018,0.914164245128632,1.44570577144623,0.570729970932007,31.4964447021484,2.0,7.64593553543091,0.303587049245834,0.508303105831146,0.464041620492935,0.0,3.71151256561279,0.504717230796814,145.570007324219,5.20046615600586,0.0902296081185341,353.089996337891,0.0,3.89977025985718,0.790458083152771,0.401251345872879,0.106034249067307,27.6655807495117,-0.198841705918312,2.48601484298706,1.01033639907837
+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%29,12.5017881393433,6.76801347732544,7.11162328720093,3.33615493774414,0.0033370282035321,5.4750337600708,4.10454368591309,4.21639060974121,53.9859390258789,0.0,13.5068874359131,3.04515337944031,3.14041566848755,0.976046919822693,0.0,18.9452610015869,0.0,,10.7917537689209,0.349779695272446,3654.0400390625,4.38569641113281,10.9718980789185,5.50656652450562,0.292664676904678,0.762946903705597,29.268913269043,-0.180202081799507,8.36875534057617,9.32795143127441
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.00912870932370424,3.06122446060181,0.0386698320508003,2.66666674613953,-0.0974544435739517,0.0,0.569035589694977,0.0,3.32793498039246,1.0,2.62954902648926,0.0,0.150000005960464,0.0,1.0,0.0,1.0,76.75,1.52700138092041,0.0,79.0500030517578,0.0,0.928863227367401,0.207906872034073,0.161995515227318,0.0,9.62890243530273,-0.115917377173901,0.428999245166779,0.0477985441684723
+InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.169289261102676,3.92000007629395,0.713712811470032,2.38016533851624,0.000596473691985011,0.407100260257721,0.20412415266037,0.123928338289261,5.66474103927612,0.0,3.29271101951599,0.0453609228134155,0.117851130664349,0.0721687823534012,0.0,3.96540641784668,0.0,38.0499992370605,2.90646553039551,0.0320750139653683,289.019989013672,0.0,1.86649942398071,0.19500832259655,0.0308699980378151,0.0226804614067078,9.7199764251709,-0.0130338985472918,1.14901089668274,0.219913199543953
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.627074122428894,3.1640625,1.22033607959747,1.60000002384186,-0.0294161457568407,0.839010834693909,0.622008442878723,0.366250514984131,8.99627590179443,1.0,4.72284078598022,0.177149802446365,0.219913199543953,0.282117545604706,0.0,8.44211196899414,0.0,44.4799995422363,3.64682960510254,0.0532932952046394,290.019989013672,0.0,2.58179330825806,0.441986858844757,0.244870468974113,0.0708615332841873,12.5489377975464,-0.141916289925575,1.79486393928528,0.569400668144226
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,1.07735025882721,0.0,43.0099983215332,0.0,0.61237245798111,0.0,0.181732878088951,0.0,3.77446913719177,-0.0908664390444756,0.0,0.0
+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%29,3.79187703132629,4.03292179107666,3.04431939125061,1.67521369457245,-0.0591857060790062,2.26565742492676,1.21379792690277,1.29986035823822,24.7170867919922,0.0,7.23468542098999,0.719668924808502,0.753454327583313,0.722711324691772,0.0,8.77423095703125,0.0,,5.88675117492676,0.151780605316162,985.030029296875,0.0,4.91851806640625,1.81319415569305,0.133231282234192,0.310428500175476,17.079963684082,-0.0559592358767986,3.9448356628418,2.75430274009705
+InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.456104904413223,3.3950617313385,0.991229474544525,1.70132327079773,-0.028472488746047,0.575786948204041,0.833333313465118,0.278864115476608,12.1869115829468,2.0,5.26821231842041,0.132066547870636,0.240902841091156,0.301472395658493,0.0,6.89817905426025,0.447213590145111,71.5999984741211,3.29040050506592,0.0573895946145058,268.049987792969,0.0,2.30379605293274,0.460541039705276,0.161649778485298,0.0598532035946846,14.6289024353027,-0.0760016813874245,1.56345641613007,0.51336658000946
+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%29,0.385653704404831,5.76000022888184,1.13159239292145,3.48444437980652,0.116700418293476,0.524005591869354,1.39516818523407,0.238036543130875,20.3727874755859,3.0,7.57446479797363,0.114852920174599,0.340259999036789,0.523541152477264,1.0,5.89347696304321,1.33748066425323,124.220001220703,4.42289352416992,0.0809129029512405,304.089996337891,0.0,3.04593586921692,0.511464953422546,0.577361583709717,0.0591005310416222,22.3122978210449,-0.307927548885345,1.85359787940979,0.549318671226501
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.19245009124279,2.51999998092651,0.51089733839035,1.48760330677032,0.007046930026263,0.286372244358063,0.471404522657394,0.0641500279307365,2.33237051963806,0.0,3.23902487754822,0.00925925932824612,0.16666667163372,0.16666667163372,0.0,4.29827976226807,0.0,52.0400009155273,2.40470051765442,0.0277777779847383,200.020004272461,0.0,1.62891709804535,0.288675129413605,0.0339698940515518,0.0320750139653683,8.7199764251709,-0.007046930026263,0.996011316776276,0.222222223877907
+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,26.106128692627,2.93877553939819,6.59653854370117,0.900890529155731,-0.153267174959183,4.82770586013794,2.61046195030212,3.05369520187378,118.978088378906,0.0,8.45464515686035,1.55455756187439,2.70293641090393,2.36799788475037,0.0,4.47979211807251,0.0,0.0,7.55035066604614,0.685173511505127,304.070007324219,0.0,8.28638744354248,9.21094512939453,0.302197933197021,2.18948459625244,70.9892730712891,-0.00938520021736622,8.60579872131348,16.0753898620605
+InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.122796855866909,2.51999998092651,0.439643979072571,1.79999995231628,-0.0102426623925567,0.273011863231659,0.577350258827209,0.0453609228134155,2.66418385505676,2.0,3.3650438785553,0.0,0.136082768440247,0.16666667163372,0.0,5.65685415267944,0.0,34.1399993896484,2.2296154499054,0.0277777779847383,88.0199966430664,0.0,1.47140455245972,0.157134845852852,0.250457733869553,0.0226804614067078,9.54893779754639,-0.0724458023905754,0.823732376098633,0.123928338289261
+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%29,0.619822919368744,6.43787002563477,1.34816884994507,3.75,0.0113497218117118,0.670200765132904,1.34020686149597,0.358190029859543,27.8153190612793,2.0,7.87128496170044,0.177748247981071,0.345009863376617,0.339345902204514,0.0,10.751633644104,0.0,116.180000305176,4.8538122177124,0.0544982254505157,423.070007324219,0.0,3.31703281402588,0.611194312572479,0.514703989028931,0.0521887913346291,22.592321395874,-0.246210396289825,2.12089276313782,0.706646740436554
+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%2C1-4H3,1.24900186061859,7.31985712051392,1.98856115341187,4.25,0.0119398981332779,1.23212742805481,1.52578341960907,0.733323395252228,25.660737991333,1.0,8.69686985015869,0.439376950263977,0.813982486724854,0.19245009124279,2.0,15.6241292953491,0.0,23.5499992370605,6.58292675018311,0.0555555559694767,1301.03002929688,0.0,5.21172666549683,1.44834876060486,0.287030309438705,0.0526229776442051,21.4944458007812,-0.150323867797852,3.29178237915039,1.33704519271851
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10356736183167,0.0,37.0200004577637,0.0,1.13389337062836,0.0,0.0995760634541512,0.0,19.4255065917969,-0.0248940158635378,0.642857134342194,0.0
+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%29,0.307429105043411,6.45333337783813,0.741566359996796,8.33333301544189,0.63241720199585,0.286930650472641,1.42886900901794,0.122729115188122,18.9851036071777,3.0,5.75467252731323,0.0,0.351763039827347,0.0,1.0,4.32674884796143,0.0,115.139999389648,3.29253625869751,0.0,285.070007324219,0.0,2.32637763023376,0.323773354291916,0.722767889499664,0.0,18.0068016052246,-0.352232396602631,1.07660162448883,0.44395050406456
+InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.134336724877357,5.625,0.390444695949554,3.78698229789734,-0.172220125794411,0.114011950790882,0.705118358135223,0.0433012694120407,17.5344753265381,3.0,4.08207893371582,0.0,0.133956387639046,0.0,1.0,0.5,2.14913988113403,102.690002441406,2.73198962211609,0.0,179.080001831055,0.0,1.48786413669586,0.220595866441727,0.177179396152496,0.0,15.1233472824097,-0.0908701494336128,0.77624100446701,0.213745668530464
+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%2C1-2H3,4.01821756362915,5.32525968551636,3.40493202209473,2.11764717102051,-3.76299794879742e-06,2.54271554946899,1.20700895786285,1.46913778781891,35.0,0.0,8.857346534729,0.938762664794922,0.684508442878723,0.520005404949188,0.0,25.0513782501221,0.0,0.0,7.06538391113281,0.0920138880610466,1141.0,0.0,5.50484275817871,1.8180285692215,0.0029164245352149,0.168719559907913,20.0,-0.00094164244364947,4.44310855865479,2.85303997993469
+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%29,1.13007295131683,4.88842964172363,2.25085806846619,2.76543211936951,-0.0335560068488121,1.30064594745636,1.12200844287872,0.736411273479462,20.3326797485352,2.0,6.59718084335327,0.419602483510971,0.463183611631393,0.260491460561752,0.0,9.28654956817627,0.16666667163372,,5.37411880493164,0.152777776122093,415.059997558594,0.0,4.21595048904419,0.907746195793152,0.160057216882706,0.131878897547722,23.7566547393799,-0.0828894302248955,3.11246466636658,1.20815372467041
+InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.521502315998077,3.59999990463257,0.74143785238266,2.21453285217285,-0.027372021228075,0.479971617460251,0.971404492855072,0.19537553191185,10.0207262039185,2.0,4.7717170715332,0.0402412042021751,0.33947429060936,0.175366476178169,0.0,5.85380077362061,0.0,60.1599998474121,3.11546421051025,0.0240562614053488,251.039993286133,0.0,2.29800081253052,0.607304692268372,0.0742227435112,0.0487034358084202,13.2689142227173,-0.00237060966901481,1.47363948822021,0.487679213285446
+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%29,3.5044686794281,6.62993574142456,3.02610349655151,3.85484838485718,0.53844028711319,1.71308505535126,2.76260161399841,0.982962310314178,42.8203430175781,3.0,9.8722095489502,0.510223686695099,1.08959853649139,0.610585689544678,3.0,7.12982368469238,0.0,,7.39734792709351,0.143923744559288,1261.07995605469,0.0,6.01187753677368,1.90072429180145,0.556128084659576,0.203078404068947,31.3055934906006,-0.26501190662384,4.07824754714966,2.96248936653137
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,2.11522603034973,10.6875,2.1695032119751,9.5625,-0.225339785218239,1.75757551193237,1.79280209541321,1.14420306682587,100.779823303223,1.0,7.96694564819336,0.567844867706299,1.88350570201874,0.0,0.0,5.5027928352356,0.0,54.5699996948242,11.9793787002563,0.0,776.109985351562,0.0,9.83447360992432,4.32536792755127,0.775110244750977,0.0,288.296844482422,-0.584031879901886,8.80783653259277,2.17406964302063
+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%29,0.678584933280945,8.16326522827148,1.32482039928436,6.47933864593506,-0.103510238230228,0.859748303890228,1.14982986450195,0.396211087703705,21.0993919372559,0.0,7.10056400299072,0.196899726986885,0.331849694252014,0.0589255653321743,0.0,9.42196369171143,0.0,106.620002746582,4.94866752624512,0.0320750139653683,689.059997558594,0.0,3.33992052078247,0.596261382102966,0.51091593503952,0.0185185186564922,20.8178520202637,-0.420172512531281,2.11344957351685,0.661472856998444
+InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,4.0,0.0833333358168602,4.0,0.00047824697685428,0.0,0.0,0.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.45872509479523,0.0,124.019996643066,0.0,0.696923434734344,0.0,0.0308170355856419,0.0,5.71997594833374,-0.0133566269651055,0.262188702821732,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.602014720439911,5.36507940292358,1.30057799816132,3.5,-0.0063239554874599,0.918176889419556,0.98559856414795,0.361859768629074,14.7821063995361,0.0,6.48749780654907,0.180626302957535,0.421290040016174,0.284517794847488,0.0,12.3619976043701,0.0,35.25,4.9066047668457,0.0555555559694767,466.029998779297,0.0,3.56145358085632,0.554505228996277,0.158145248889923,0.0702150091528893,23.8472099304199,-0.0615888610482216,2.18141603469849,0.540796756744385
+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%29,1.51420867443085,8.13148307800293,2.01516962051392,5.25,0.0330509319901466,1.30798602104187,3.05568814277649,0.613401293754578,49.9362373352051,3.0,11.3438882827759,0.331163734197617,0.727733850479126,0.276854544878006,0.0,14.4383792877197,0.0,80.6699981689453,6.53469562530518,0.0481125228106976,472.100006103516,0.0,4.89344024658203,1.24337410926819,0.671149611473083,0.0817336365580559,40.4512176513672,-0.316678464412689,3.17750811576843,1.37565720081329
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,3.0,0.0,4.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38389337062836,0.0,3.01999998092651,0.0,0.566946685314178,0.0,0.0173531658947468,0.0,19.4255065917969,-0.0043382914736867,0.321428567171097,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,3.92000007629395,1.89259576797485,2.0,-0.313291847705841,0.0,0.70710676908493,0.0,81.4804611206055,0.0,2.91421365737915,0.0,0.70710676908493,0.0,0.0,0.0,0.0,40.4599990844727,4.82412958145142,0.0,252.039993286133,0.0,3.20495796203613,2.5574369430542,0.238225370645523,0.0,97.0651168823242,-0.0544596798717976,3.6167619228363,3.27932834625244
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0304290316998959,4.16666650772095,0.179500222206116,6.0,-0.0186936315149069,0.0608580633997917,0.40824830532074,0.0,3.66446256637573,1.0,2.53607535362244,0.0,0.40824830532074,0.0,0.0,1.0,0.0,38.6599998474121,2.21677231788635,0.0,183.029998779297,0.0,1.76414859294891,0.16666667163372,0.0988028720021248,0.0,8.90892601013184,-0.0633709132671356,0.460573554039001,0.0745356008410454
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,2.25,0.0,4.0,-0.00325831468217075,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.25,0.0,0.0,1.0,0.0,0.0,2.00889039039612,0.0,101.01000213623,0.0,1.35799860954285,0.283473342657089,0.0495115518569946,0.0,12.7127532958984,-0.0277536027133465,0.684365212917328,0.0
+InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,3.0,0.0,4.0,0.0280589982867241,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,2.20495796203613,0.0,52.0200004577637,0.0,1.20558726787567,0.0,0.126469030976295,0.0,48.0325584411621,-0.0336287319660187,0.439155042171478,0.0
+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%29,22.8885707855225,4.01388883590698,5.53736019134521,1.36979782581329,-0.171507894992828,3.75348925590515,3.01980042457581,2.00239324569702,129.548065185547,2.0,9.30733489990234,0.71689248085022,2.56434440612793,2.0444324016571,0.0,0.0,0.0,74.5999984741211,6.99517583847046,0.54183828830719,234.100006103516,0.0,7.53335857391357,8.7282886505127,0.657990097999573,1.89923989772797,68.374397277832,-0.121664300560951,7.72673320770264,14.6585521697998
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.280080646276474,5.77777767181396,1.18730998039246,3.59183669090271,-0.00110895384568721,0.758903026580811,0.40824830532074,0.264043152332306,10.9971113204956,0.0,5.58542203903198,0.143186122179031,0.16666667163372,0.144337564706802,0.0,7.16293048858643,0.0,24.0599994659424,4.57136726379395,0.0641500279307365,547.02001953125,0.0,2.98205089569092,0.27578341960907,0.0307658463716507,0.0320750139653683,14.7199764251709,2.0498780941125e-05,1.89875328540802,0.304558366537094
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.22619199752808,3.53875231742859,1.74369370937347,1.546875,0.00154885556548834,1.21795058250427,0.894173979759216,0.632470607757568,15.9965543746948,0.0,6.28625202178955,0.369414508342743,0.358413755893707,0.648104131221771,0.0,14.3335838317871,0.0,39.1599998474121,4.51230764389038,0.110759600996971,443.019989013672,0.0,3.35381817817688,0.733114063739777,0.132152855396271,0.144879311323166,15.1344566345215,-0.0544534772634506,2.40076661109924,1.04772436618805
+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%29,0.765779078006744,8.99173545837402,0.978321194648743,5.68047332763672,-0.0366232059895992,0.486869305372238,1.25867366790771,0.21563608944416,30.858377456665,2.0,6.87061214447021,0.0790456384420395,0.508329510688782,0.0,1.0,3.96671056747437,1.41421353816986,163.25,4.82691526412964,0.0,718.099975585938,0.0,3.39213800430298,0.906187057495117,0.748675048351288,0.0,24.5012474060059,-0.212614670395851,2.09698867797852,0.80254328250885
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.9619312286377,4.02216053009033,2.03931617736816,1.77514791488647,-0.00238782679662108,1.01965808868408,1.09833323955536,0.462954044342041,66.7092361450195,0.0,5.36768674850464,0.136512726545334,0.759714424610138,0.211374327540398,0.0,0.0,0.0,9.22999954223633,4.947105884552,0.015625,100.059997558594,0.0,3.99298191070557,2.32791471481323,0.315867394208908,0.0949643030762672,52.3382377624512,-0.0824853256344795,3.61572241783142,3.11297369003296
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.78164720535278,3.3950617313385,2.00220584869385,1.5625,-0.0473261401057243,1.00110292434692,1.15470051765442,0.45367643237114,69.986946105957,0.0,5.154700756073,0.120535716414452,0.85042005777359,0.222222223877907,0.0,0.0,0.0,0.0,4.90168046951294,0.015625,12.0600004196167,0.0,4.15168046951294,2.77899146080017,0.189304560422897,0.106302507221699,58.2765197753906,-3.46944695195361e-18,4.0044116973877,3.65978360176086
+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%29,1.40191173553467,10.0957336425781,2.58819675445557,5.78566741943359,-0.104807734489441,1.58435046672821,1.16873979568481,0.916159510612488,34.8704147338867,1.0,9.34544086456299,0.534826934337616,0.479508548974991,0.238366767764091,0.0,13.511736869812,0.0,98.0899963378906,8.12747287750244,0.0463488511741161,1994.06994628906,0.0,5.68011045455933,1.00370490550995,0.378305703401566,0.0610123760998249,26.7633590698242,-0.132344529032707,3.81906700134277,1.31477117538452
+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%29,0.180461868643761,5.77777767181396,0.666757762432098,4.3878116607666,0.24694661796093,0.310281664133072,1.11237239837646,0.150962010025978,15.0448522567749,2.0,6.00792503356934,0.0548231154680252,0.213915511965752,0.243120849132538,0.0,4.14186000823975,0.365148365497589,127.430000305176,3.40177464485168,0.0348563715815544,218.080001831055,0.0,2.15172076225281,0.265279024839401,0.42872342467308,0.0299908090382814,18.5378284454346,-0.199100345373154,1.15478324890137,0.263820767402649
+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%29,1.33216655254364,4.93827152252197,1.91006326675415,2.29072308540344,-0.0433683693408966,1.25660073757172,1.06423509120941,0.641829133033752,20.5232849121094,0.0,7.46725940704346,0.386049062013626,0.454823195934296,0.597037613391876,1.0,11.1945810317993,0.81649661064148,,5.40294170379639,0.121272623538971,689.039978027344,0.0,3.99037456512451,1.01941025257111,0.212785378098488,0.122438780963421,18.4399528503418,-0.186243087053299,2.90826559066772,1.24023616313934
+InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0608580633997917,5.14285707473755,0.40618097782135,5.0,3.09154274873435e-05,0.105409257113934,0.288675129413605,0.0372678004205227,5.33237028121948,0.0,2.68252205848694,0.0,0.129099443554878,0.0,1.0,0.0,0.0,29.2600002288818,2.52364754676819,0.0,305.019989013672,0.0,1.53125381469727,0.149071201682091,0.0608960129320621,0.0,8.7199764251709,-0.0370728150010109,0.727216303348541,0.148442402482033
+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%2C15H2,1.90745329856873,4.59183692932129,2.11701822280884,1.96000003814697,0.00671388627961278,1.51151514053345,1.21790635585785,0.826553225517273,29.6532897949219,2.0,7.57633304595947,0.472833603620529,0.486962258815765,0.421664476394653,0.0,17.832727432251,0.0,60.1599998474121,5.26230764389038,0.0674590393900871,512.030029296875,0.0,4.00885343551636,1.05785858631134,0.264831691980362,0.114565081894398,18.9089260101318,-0.0788714662194252,2.94919228553772,1.49037802219391
+InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.45091581344604,6.18549346923828,2.12812280654907,4.23140478134155,-0.183246836066246,1.27753162384033,2.26496386528015,0.815415441989899,34.2134399414062,2.0,8.93297672271729,0.335400491952896,0.870458662509918,0.309195280075073,0.0,7.8993673324585,0.0,106.349998474121,6.40692186355591,0.0422115363180637,814.070007324219,0.0,5.09433889389038,1.23224484920502,0.347420930862427,0.0762082859873772,28.1166439056396,-0.224305689334869,3.15368890762329,1.48014712333679
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,3.20000004768372,0.117354027926922,5.33333349227905,-0.0115832202136517,0.0,0.40824830532074,0.0,2.33209204673767,1.0,2.18252205848694,0.0,0.0833333358168602,0.0,0.0,0.5,0.0,26.2999992370605,1.55219888687134,0.0,91.0199966430664,0.0,0.776099443435669,0.0481125228106976,0.249892115592957,0.0,7.54893827438354,-0.149724051356316,0.249296993017197,0.0340206921100616
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.709639012813568,4.67999982833862,1.35113930702209,2.75,-0.000353586976416409,0.940455734729767,0.910683631896973,0.453038930892944,12.3323707580566,0.0,6.03990364074707,0.220227867364883,0.359116762876511,0.262891709804535,0.0,14.0599384307861,0.0,52.0400009155273,4.47008466720581,0.0555555559694767,547.02001953125,0.0,3.24401688575745,0.607122421264648,0.0307658463716507,0.0598527938127518,14.7199764251709,-0.0100592700764537,2.15470051765442,0.66037505865097
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,3.0,0.0,4.0,0.0475455746054649,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,0.0,40.4599990844727,1.13245558738708,0.0,69.0199966430664,0.0,0.447213590145111,0.0,0.19018229842186,0.0,5.54893827438354,-0.0475455746054649,0.100000001490116,0.0
+InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.89863610267639,3.53875231742859,2.41802954673767,1.546875,-0.0392311438918114,1.74041140079498,0.894173979759216,0.988661289215088,16.1909141540527,0.0,6.28625202178955,0.598066389560699,0.445074915885925,0.648104131221771,0.0,11.6125192642212,0.0,48.7700004577637,5.03851079940796,0.167853087186813,659.030029296875,0.0,3.97731804847717,1.03720450401306,0.129421651363373,0.238151401281357,15.079963684082,-0.0832652896642685,3.10871005058289,1.59889698028564
+InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,1.63265311717987,0.0,5.33333349227905,-0.0440568700432777,0.0,1.56066012382507,0.0,0.0,2.0,2.91421365737915,0.0,0.49255433678627,0.0,0.0,0.0,0.0,51.75,2.33734679222107,0.0,91.0400009155273,0.0,1.84953963756561,0.348036020994186,0.289228469133377,0.0,14.4511604309082,-0.182756021618843,0.643032848834991,0.0589993596076965
+InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.0196418557316065,3.11111116409302,0.379045605659485,2.8125,0.0914844796061516,0.192044198513031,0.20412415266037,0.0929462537169456,4.33209180831909,0.0,2.93915748596191,0.0277777779847383,0.117851130664349,0.0721687823534012,0.0,2.14913988113403,0.0,21.7600002288818,2.7347207069397,0.0340206921100616,268.019989013672,0.0,1.78147447109222,0.0481125228106976,0.36095342040062,0.0196418557316065,9.54893779754639,-0.178508445620537,0.775148153305054,0.0340206921100616
+InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.0742212012410164,5.14285707473755,0.3933926820755,5.0,-0.0135311232879758,0.219841986894608,0.288675129413605,0.0372678004205227,4.66446256637573,1.0,2.65564846992493,0.0,0.105409257113934,0.0,1.0,0.0,0.0,46.3300018310547,2.77543449401855,0.0,305.029998779297,0.0,1.69678902626038,0.117568746209145,0.191603481769562,0.0,9.49444484710693,-0.126739531755447,0.905259847640991,0.0831336602568626
+InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.129099443554878,1.85185182094574,0.783014297485352,0.959999978542328,-0.0462909899652004,0.22266361117363,0.471404522657394,0.0322748608887196,0.0,1.0,2.88547134399414,0.0,0.22266361117363,0.117851130664349,1.0,1.88988161087036,0.0,20.3099994659424,2.5447256565094,0.111331805586815,214.020004272461,0.0,1.9188472032547,0.443993330001831,0.196090131998062,0.0322748608887196,8.13445663452148,-0.123544447124004,1.30992031097412,0.425282508134842
\ 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 8ddd1f2..5095479 100644
--- a/cv/data/csv/RAT_all_pc.csv
+++ b/cv/data/csv/RAT_all_pc.csv
@@ -1,512 +1,512 @@
-SMILES,VCH-5,PolarSurfaceArea,Wlambda1.unity,BCUTw-1l,FPSA-3,XLogP,KierShape1,VCH-6,khs.dsN,VCH-7,khs.sssN,KierShape2,KierShape3,Kier2,ATSc4,Kier3,MolecularWeight,THSA,MolarRefractivity,AromaticBonds,FractionRotatableBonds,khs.ssCH2,SC-3,BCUTw-1h,HBA2,MDEN-23,LogP,SCH-6,BCUTc-1h,SCH-7
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.315825402736664,11.9989995956421,0.038679227232933,0.680999994277954,6.69421487603306,0.0,1.0,0.0,0.0,2.93877551020408,1.38271604938272,3.20000004768372,-0.00616778479889035,3.0,120.109996795654,245.332427978516,43.948,11.0,0.0,1.0,0.288675129413605,16.0009727478027,0.0,0.0,2.8398,0.0,0.0421749949455261,0.0
-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%29,0.113077633082867,132.68,,11.9962682723999,,1.75300002098083,13.4320987654321,0.107108667492867,1.0,0.111772589385509,0.0,5.76,3.48444444444444,5.76000022888184,0.0501368045806885,3.48444437980652,246.182996749878,,64.0358,10.0,0.166666666666667,0.0,1.44570577144623,31.9720726013184,5.0,0.338061690330505,3.4424,0.287457466125488,0.277924805879593,0.464041620492935
-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%29,0.0634834766387939,117.58,1.41690099239349,11.9967241287231,0.0432351902127266,2.2260000705719,16.3718820861678,0.0650428757071495,1.0,0.0592920705676079,1.0,7.85204081632653,5.37890625,7.85204076766968,-0.115356504917145,5.37890625,266.1519947052,514.452392578125,72.6864,10.0,0.238095238095238,1.0,1.5206207036972,15.9989767074585,4.0,1.15010142326355,0.2002,0.318041384220123,0.278212875127792,0.419897556304932
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,0.0,1.17746520042419,11.9985237121582,0.0232380870729685,4.27099990844727,13.4320987654321,0.0448895953595638,0.0,0.147867605090141,0.0,5.32544378698225,2.56,5.32544374465942,0.0268668755888939,2.55999994277954,321.396991729736,529.982238769531,76.928,12.0,0.0555555555555556,0.0,1.32092034816742,34.9729766845703,0.0,0.0,6.6206,0.12359693646431,0.142961367964745,0.374108165502548
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,32.76,0.411713689565659,11.9970207214355,0.0703433454036713,-0.861999988555908,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,0.0379717871546745,0.639999985694885,68.0309982299805,175.477157592773,16.8258,0.0,0.2,2.0,0.20412415266037,15.9977836608887,2.0,0.0,-0.6225,0.0,0.10469364374876,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,82.25,1.2079039812088,11.8500003814697,0.0353563837707043,2.11100006103516,13.4320987654321,0.0445750132203102,,0.0474097840487957,,5.32544378698225,2.29072315558802,5.32544374465942,-0.326041221618652,2.29072308540344,220.142994880676,298.967010498047,58.317,6.0,0.111111111111111,1.0,1.29103946685791,15.9969263076782,5.0,0.0,1.2522,0.150174587965012,0.371319651603699,0.25716707110405
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.0544331036508083,130.47,,11.9962682723999,,1.18900001049042,14.409972299169,0.0568648241460323,1.0,0.0589754469692707,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.37240868806839,3.99583768844604,244.121994972229,,60.2638,10.0,0.210526315789474,1.0,1.44570577144623,16.0000019073486,6.0,0.512992799282074,2.2374,0.287457466125488,0.277987837791443,0.474854648113251
-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%29,0.0,82.25,1.88644957542419,11.9962921142578,0.028369665145874,1.42299997806549,11.0769230769231,0.0125000001862645,2.0,0.0339611135423183,0.0,4.02216066481994,1.77514792899408,4.02216053009033,-0.339137047529221,1.77514791488647,172.098996162415,306.135467529297,42.921,0.0,0.153846153846154,2.0,1.22130084037781,15.9987058639526,5.0,0.0,0.7106,0.0481125228106976,0.371286273002625,0.212378948926926
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,49.28,0.685001134872437,11.8999996185303,0.0373480170965195,-0.642000019550323,6.125,0.0559016987681389,1.0,0.025000000372529,1.0,3.11111111111111,1.8,3.11111116409302,0.0311528146266937,1.79999995231628,106.063998222351,302.63916015625,26.4268,0.0,0.125,4.0,0.20412415266037,15.9949169158936,3.0,1.15470051765442,0.0539,0.102062076330185,0.124045446515083,0.0721687823534012
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,52.04,0.0151830138638616,11.9935512542725,0.0491460934281349,0.409000009298325,7.11111111111111,0.0240562614053488,0.0,0.0550550147891045,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.00937795545905828,1.70414197444916,135.532997131348,320.409454345703,40.2768,6.0,0.0,0.0,0.760079681873322,34.9688529968262,2.0,0.0,1.5044,0.0680413842201233,0.0744823962450027,0.20412415266037
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,32.67,0.844774663448334,11.9989995956421,0.0335410684347153,1.39699995517731,10.0833333333333,0.0320750139653683,1.0,0.0226804614067078,1.0,5.61224489795918,4.0,5.61224508285522,-0.020195335149765,4.0,152.111996650696,403.946624755859,48.571,6.0,0.333333333333333,2.0,0.492799282073975,16.0168170928955,3.0,1.0,1.8423,0.102062076330185,0.173580422997475,0.0721687823534012
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,62.68,4.69412136077881,11.9989995956421,0.0484579876065254,-2.98799991607666,14.409972299169,0.133306607604027,2.0,0.261664479970932,0.0,5.17479191438763,2.65927977839335,17.40234375,-0.176460549235344,10.3834991455078,339.993993759155,660.654907226562,72.5092,0.0,0.157894736842105,0.0,8.41408634185791,31.9753112792969,4.0,0.0,3.4588,0.368499606847763,0.315759271383286,0.840221405029297
-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%2C15-18H2,0.0,138.22,0.0160390604287386,11.8999996185303,0.0656425207853317,-1.60000002384186,14.9173553719008,0.0572916679084301,0.0,0.13378694653511,0.0,5.32525951557093,2.2032,5.32525968551636,-0.111594177782536,2.20320010185242,256.17999458313,416.599578857422,77.3986,12.0,0.0,0.0,1.77215361595154,15.9959259033203,6.0,0.0,0.790800000000001,0.148148149251938,0.248650923371315,0.510129749774933
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.039283711463213,38.69,0.680669069290161,11.9963550567627,0.0378152318298817,0.722000002861023,8.1,0.050458237528801,0.0,0.108646027743816,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.088327907025814,1.99111115932465,246.966996192932,269.60693359375,45.1808,0.0,0.2,2.0,0.70412415266037,126.904472351074,3.0,0.0,0.5437,0.151374712586403,0.170067086815834,0.267528623342514
-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%2C1H3,0.0441941730678082,43.37,0.688022136688232,11.8500003814697,0.0380838811397552,1.75199997425079,13.005,0.153896108269691,0.0,0.218667790293694,1.0,5.17479191438763,2.4,5.17479181289673,0.0136532988399267,2.40000009536743,226.169994354248,387.2265625,71.211,12.0,0.1,1.0,1.29794895648956,15.9959230422974,3.0,0.0,3.1085,0.37359693646431,0.227203205227852,0.619346439838409
-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%2C1-4H3,0.0,52.6,2.2133731842041,11.8900003433228,0.0307781230658293,7.65399980545044,26.0357142857143,0.0277777779847383,0.0,0.0277777779847383,0.0,15.7889273356401,10.0535395597858,15.7889270782471,-0.035453774034977,10.053539276123,352.259990692139,727.253967285156,113.619,6.0,0.571428571428571,10.0,1.15181839466095,15.9979391098022,4.0,0.0,6.43300000000001,0.0833333358168602,0.295188248157501,0.096225045621395
-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%29,0.144337564706802,105.2,1.1134375333786,11.8500003814697,0.0589109323918819,-0.528999984264374,10.5155555555556,0.172115340828896,0.0,0.193159401416779,0.0,4.68,2.5344,4.67999982833862,-0.00813751015812159,2.53439998626709,196.193998336792,390.255981445312,59.7725,11.0,0.133333333333333,1.0,0.826132595539093,31.9720726013184,5.0,0.0,1.6779,0.234708055853844,0.119251184165478,0.359116762876511
-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%29,0.0360843911767006,96.31,1.75332951545715,11.8900003433228,0.0408507436513901,-0.0810000002384186,18.7810650887574,0.113149493932724,0.0,0.189652025699615,0.0,8.13148283418554,4.0656,8.13148307800293,-0.0712273344397545,4.06559991836548,326.271994590759,556.706970214844,93.1562,16.0,0.192307692307692,1.0,1.67072820663452,31.9720726013184,5.0,0.0,3.7654,0.315235257148743,0.144396513700485,0.642931520938873
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.327195465564728,11.999472618103,0.0499071180820465,1.38199996948242,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,66.4619979858398,171.505767822266,11.828,0.0,0.0,1.0,0.0,34.9693794250488,0.0,0.0,1.1522,0.0,0.222844421863556,0.0
-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%2C2H3,0.0721687823534012,40.46,1.075523853302,11.8900003433228,0.0437849499285221,3.49300003051758,15.5232,0.347061187028885,0.0,0.712453961372375,0.0,5.25,2.11111111111111,5.25,0.00659458059817553,2.11111116409302,272.217992782593,494.365631103516,86.5066,6.0,0.0,6.0,2.3372950553894,15.995924949646,2.0,0.0,3.6126,0.459775775671005,0.131191223859787,1.06862235069275
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,1.01574110984802,11.998706817627,0.0,3.88199996948242,8.0,0.0,0.0,0.0,0.0,1.75,2.22222222222222,1.75,0.109680347144604,2.22222232818604,236.739994049072,305.882202148438,40.58,0.0,0.142857142857143,0.0,2.5,34.9739570617676,0.0,0.0,3.7268,0.0,0.357137441635132,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,72.8,0.712429642677307,11.9989995956421,0.0396923571825027,-0.377000004053116,10.0,0.0,1.0,0.0,1.0,5.76,7.0,5.76000022888184,-0.0204417463392019,7.0,136.065997123718,244.59489440918,33.3525,0.0,0.555555555555556,3.0,0.696923434734344,16.0169315338135,5.0,1.0,-0.8703,0.0,0.25894421339035,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,40.46,1.11554349757625e-07,11.9963550567627,0.0677900314331055,1.08299994468689,6.125,0.0277777779847383,,0.0248451996594667,,2.52,1.48760330578512,2.51999998092651,0.0249763056635857,1.48760330677032,104.063997268677,195.154006958008,29.7716,6.0,0.0,0.0,0.471404522657394,15.9982585906982,2.0,0.0,1.0978,0.0833333358168602,0.126760989427567,0.16666667163372
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.127240225672722,97.5,2.06433606147766,11.996150970459,0.0332755111157894,0.90499997138977,23.280612244898,0.225366085767746,0.0,0.301487296819687,1.0,9.66686496133254,4.95074380165289,9.66686534881592,0.0220991708338261,4.95074367523193,350.220991134644,540.663146972656,98.5425,0.0,0.321428571428571,4.0,2.46021509170532,16.0008068084717,6.0,0.0,1.3419,0.383276641368866,0.29699581861496,0.594116032123566
-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%2C1-2H3,0.0441941730678082,37.38,1.41071796417236,11.8999996185303,0.0314273536205292,2.67700004577637,14.9173553719008,0.150477677583694,0.0,0.222629010677338,1.0,6.01171875,2.72,6.01171875,-0.106043800711632,2.72000002861023,250.191993713379,451.043853759766,78.525,12.0,0.136363636363636,1.0,1.48877549171448,15.9959239959717,3.0,0.0,3.1572,0.363402307033539,0.211797565221786,0.623909473419189
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,20.23,1.05739271640778,11.8500003814697,0.0561859980225563,2.57100009918213,9.55102040816327,0.0598527938127518,,0.0423489958047867,,4.48148148148148,2.26843100189036,4.48148155212402,-0.00100874260533601,2.26843094825745,160.130995750427,351.009399414062,53.5428,12.0,0.0714285714285714,0.0,0.538451671600342,15.9949178695679,1.0,0.0,3.0592,0.185395404696465,0.0926062166690826,0.190371423959732
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,12.89,0.229678511619568,11.9985628128052,0.0355733260512352,0.377000004053116,6.125,0.0248451996594667,0.0,0.0175682101398706,0.0,3.11111111111111,1.8,3.11111116409302,-0.046887319535017,1.79999995231628,121.525997161865,297.9599609375,33.794,6.0,0.125,1.0,0.20412415266037,34.9693794250488,1.0,0.0,1.8204,0.102062076330185,0.117882013320923,0.0721687823534012
-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%29,0.108260184526443,158.84,0.95372635126114,11.9984607696533,0.0751915723085403,-0.757000029087067,13.9591836734694,0.20024074614048,0.0,0.313969641923904,1.0,5.41311134235172,2.49215792320173,5.41311120986938,-0.21305239200592,2.49215793609619,270.208996772766,417.135528564453,66.605,10.0,0.0952380952380952,3.0,1.50166130065918,31.972677230835,8.0,1.19055080413818,-0.8317,0.454530030488968,0.147440418601036,0.808083415031433
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0456435456871986,58.97,0.268823802471161,11.9888429641724,0.0383393242955208,-0.323000013828278,6.125,0.0390463136136532,1.0,0.0166666675359011,1.0,2.52,1.25,2.51999998092651,-0.156677961349487,1.25,112.043997764587,216.231979370117,21.6292,0.0,0.125,2.0,0.402368932962418,16.0061416625977,5.0,1.0,0.0579,0.201184466481209,0.428372502326965,0.16666667163372
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,62.65,0.175318822264671,11.9986572265625,0.0389539785683155,0.742999970912933,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,70.0960006713867,219.042373657227,22.3867,0.0,0.0,0.0,0.577350258827209,31.972677230835,2.0,0.0,0.9134,0.0,0.109367303550243,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0,50.74,0.423953175544739,11.8500003814697,0.0380522720515728,2.45900011062622,13.4320987654321,0.0518340393900871,2.0,0.0889038145542145,0.0,6.25,3.72889417360285,6.25,-0.000611513911280781,3.72889423370361,210.174995422363,500.347686767578,70.9464,12.0,0.111111111111111,0.0,1.07789754867554,14.0050954818726,3.0,0.0,4.301,0.151374712586403,0.119769714772701,0.326454192399979
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,58.97,0.629810869693756,11.8900003433228,0.0294071510434151,2.22900009155273,13.0,0.0,1.0,0.0,1.0,8.59171597633136,6.12244897959184,8.59171581268311,-0.166394397616386,6.12244892120361,172.098996162415,395.221252441406,49.048,0.0,0.666666666666667,5.0,0.402368932962418,15.9969234466553,5.0,1.0,2.3165,0.0,0.362645000219345,0.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,45.56,0.909381866455078,11.9885530471802,0.0327297039330006,-0.446999996900558,8.1,0.0248451996594667,1.0,0.0111111113801599,1.0,4.0,2.28571428571429,4.0,-0.0721288770437241,2.28571438789368,130.085997581482,397.664031982422,38.435,6.0,0.2,0.0,0.402368932962418,15.9949178695679,4.0,1.41421353816986,1.1992,0.102062076330185,0.13090854883194,0.0589255653321743
-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%2C1H3,0.175606653094292,78.13,1.99326038360596,11.8999996185303,0.0419348329305649,0.754999995231628,15.2702331961591,0.285692662000656,0.0,0.383012443780899,0.0,5.5,2.08284023668639,5.5,-0.369152694940567,2.08284020423889,300.180992126465,566.459289550781,79.6988,11.0,0.037037037037037,2.0,1.71298611164093,15.9999399185181,6.0,0.0,2.1272,0.661460280418396,0.272886484861374,1.16455733776093
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,40.46,4.80290260895799e-08,11.8500003814697,0.0685865804553032,0.653999984264374,6.125,0.0277777779847383,0.0,0.0248451996594667,0.0,2.52,1.8,2.51999998092651,-0.00383768999017775,1.79999995231628,104.063997268677,184.703002929688,29.7716,6.0,0.0,0.0,0.577350258827209,15.9959173202515,2.0,0.0,1.0978,0.0833333358168602,0.120624952018261,0.16666667163372
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,104.08,0.500986218452454,11.8500003814697,0.0598325952887535,-0.582000017166138,12.4567474048443,0.0481125228106976,0.0,0.0796118155121803,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.0145832905545831,2.83111119270325,200.159996032715,406.454437255859,69.5276,12.0,0.0588235294117647,0.0,1.27614235877991,14.0060987472534,4.0,0.0,1.6824,0.136082768440247,0.151954084634781,0.350732952356339
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,53.31,0.160960078239441,11.9966878890991,0.0659554451704025,0.497000008821487,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.0428490415215492,4.0,70.0269985198975,155.502395629883,17.3645,0.0,0.25,0.0,0.40824830532074,15.9982576370239,3.0,0.0,0.1256,0.0,0.294618487358093,0.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,32.67,0.704656898975372,11.8999996185303,0.0274417325854301,0.818000018596649,6.125,0.079056940972805,1.0,0.0353553406894207,1.0,3.11111111111111,1.8,3.11111116409302,-0.0211913622915745,1.79999995231628,104.067997932434,322.386016845703,28.9992,0.0,0.125,5.0,0.20412415266037,15.9949169158936,3.0,1.0,1.0916,0.102062076330185,0.0973048061132431,0.0721687823534012
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,51.38,0.964987099170685,11.9985513687134,0.0421960763633251,0.834999978542328,12.0714285714286,0.0484365150332451,0.0,0.0414355918765068,1.0,5.77777777777778,3.27272727272727,5.77777767181396,-0.089303694665432,3.27272725105286,245.968996047974,417.061492919922,56.6374,0.0,0.357142857142857,7.0,0.946923434734344,34.970157623291,4.0,0.5,2.2128,0.0883883461356163,0.32890847325325,0.139419376850128
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,116.88,0.534650146961212,11.9989995956421,0.0750725120306015,-0.767000019550323,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,0.00625451374799013,4.48000001907349,142.049997329712,137.332107543945,28.55,0.0,0.444444444444444,1.0,0.90824830532074,16.016996383667,7.0,1.0,-1.7875,0.0,0.275792300701141,0.0
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,54.37,0.247044160962105,11.8999996185303,0.0496798157691956,0.708999991416931,12.0554016620499,0.0674590393900871,0.0,0.11022587865591,0.0,4.59183673469388,1.86555621653778,4.59183692932129,-0.0590866655111313,1.86555624008179,216.150994300842,308.061492919922,61.4138,12.0,0.0,0.0,1.13996183872223,15.9969253540039,3.0,0.0,2.1676,0.188411757349968,0.250395834445953,0.416858673095703
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.039283711463213,33.37,,11.9939661026001,,0.382999986410141,5.14285714285714,0.0277777779847383,0.0,0.0124225998297334,0.0,2.34375,1.18518518518519,2.34375,0.107042357325554,1.1851851940155,92.0529975891113,,24.6308,5.0,0.142857142857143,1.0,0.20412415266037,16.0007247924805,2.0,0.0,0.7719,0.102062076330185,0.169376835227013,0.102062076330185
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,76.75,0.295992583036423,11.9966869354248,0.0536886006593704,-0.149000003933907,7.0,0.0,1.0,0.0,1.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0974544435739517,2.66666674613953,98.0409984588623,173.23876953125,23.9135,0.0,0.333333333333333,0.0,0.569035589694977,15.9982595443726,5.0,1.0,0.0924,0.0,0.25370928645134,0.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.367607325315475,35.91,1.71267867088318,11.8900003433228,0.0296720340847969,0.188999995589256,9.2421875,0.90119993686676,0.0,1.61390435695648,3.0,2.5679012345679,0.897959183673469,2.56790113449097,-0.347378015518188,1.22222220897675,197.092997550964,400.000152587891,49.4511,0.0,0.1875,3.0,1.65688526630402,30.973762512207,4.0,0.0,1.0205,1.28617906570435,0.27582386136055,2.73115706443787
-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%2C1-2H3,0.0,70.5,0.715554356575012,11.9961957931519,0.0546862035989761,0.882000029087067,14.409972299169,0.0481125228106976,0.0,0.0714758932590485,0.0,6.43786982248521,3.32179930795848,6.43787002563477,0.0924159958958626,3.32179927825928,228.165994644165,462.673736572266,73.8068,12.0,0.157894736842105,0.0,1.13807117938995,15.9982633590698,4.0,0.0,2.5352,0.136082768440247,0.094812586903572,0.310875236988068
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,9.23,1.06886291503906,11.8900003433228,0.0304397791624069,1.32000005245209,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.0154554387554526,5.33333349227905,76.0539979934692,272.369567871094,26.762,0.0,0.2,0.0,1.56066012382507,15.9949159622192,1.0,0.0,1.4313,0.0,0.13202939927578,0.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.261695176362991,11.8900003433228,0.0254078172147274,1.84800004959106,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,48.0439987182617,259.706756591797,20.488,0.0,0.0,0.0,0.577350258827209,12.1100368499756,0.0,0.0,1.5824,0.0,0.048163253813982,0.0
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,85.52,1.08745753765106,11.9963998794556,0.036894403398037,-0.633000016212463,24.638671875,0.0,2.0,0.0,1.0,11.2276543209877,6.29250891795482,6.69421482086182,-0.0298642683774233,4.44444465637207,385.264989852905,361.454010009766,113.6921,16.0,0.25,3.0,0.402368932962418,15.9987049102783,5.0,1.41421353816986,3.2934,0.0,0.236346185207367,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,85.49,1.1258852481842,11.9963998794556,0.0482139587402344,-0.633000016212463,11.0,0.0,2.0,0.0,1.0,6.69421487603306,4.44444444444444,6.69421482086182,-0.0298642683774233,4.44444465637207,150.072997093201,244.627349853516,40.1916,0.0,0.5,3.0,0.402368932962418,15.9987049102783,6.0,1.41421353816986,-0.104,0.0,0.236346185207367,0.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,18.46,0.535804748535156,11.9962329864502,0.0419102534651756,2.54399991035461,11.0769230769231,0.0240562614053488,0.0,0.0366521999239922,0.0,5.671875,3.0,5.671875,0.15249215066433,3.0,164.118995666504,423.417907714844,53.447,6.0,0.307692307692308,1.0,0.537457466125488,15.9982604980469,2.0,0.0,2.4323,0.0680413842201233,0.106572493910789,0.144337564706802
-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,0.0,45.82,0.0581496730446815,11.8500003814697,0.0289503876119852,6.95699977874756,12.7190082644628,0.0865562632679939,0.0,0.171763509511948,0.0,4.77685950413223,1.9192003331945,4.77685928344727,-0.0115081313997507,1.91920030117035,238.180994033813,514.6240234375,78.968,19.0,0.0454545454545455,0.0,1.327721118927,15.9959239959717,0.0,0.0,5.0154,0.234708055853844,0.162157222628593,0.556452393531799
-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%2C1H3,0.0793816149234772,78.13,0.646390378475189,11.8999996185303,0.0516677685081959,1.65199995040894,16.1938775510204,0.166238144040108,0.0,0.245645403862,0.0,6.02055164954029,2.33333333333333,6.02055168151855,-0.480904787778854,2.33333325386047,312.19199180603,582.509033203125,85.5888,16.0,0.0357142857142857,0.0,1.70031785964966,15.9999418258667,6.0,0.0,3.0064,0.522165536880493,0.260079950094223,1.01781952381134
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,65.34,0.683802247047424,11.9989995956421,0.0274730417877436,-0.153999999165535,9.09090909090909,0.0,2.0,0.0,2.0,4.79289940828402,2.84444444444444,4.79289960861206,-0.023014223203063,2.84444451332092,148.080997467041,358.461242675781,34.9134,0.0,0.181818181818182,5.0,0.40824830532074,16.0168724060059,6.0,2.0,0.2327,0.0,0.173792064189911,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,106.62,1.47418940067291,11.8500003814697,0.0607352890074253,2.32599997520447,15.0588235294118,0.0320750139653683,0.0,0.0185185186564922,0.0,8.16326530612245,6.47933884297521,8.16326522827148,-0.103510238230228,6.47933864593506,224.130994796753,283.159606933594,61.798,6.0,0.411764705882353,2.0,1.14982986450195,15.9979295730591,6.0,0.0,1.789,0.102062076330185,0.276499420404434,0.0589255653321743
-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,0.0,55.05,1.08658194541931,11.8500003814697,0.0261617004871368,4.76300001144409,14.409972299169,0.0518340393900871,0.0,0.0881382301449776,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.0108154136687517,3.99583768844604,277.041993141174,549.054443359375,71.8,12.0,0.157894736842105,0.0,1.39516818523407,34.9698524475098,1.0,0.0,5.2171,0.151374712586403,0.219878777861595,0.291233360767365
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,76.75,0.610393702983856,11.9963550567627,0.046171747148037,1.76999998092651,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,-0.0830141082406044,5.28925609588623,146.084997177124,298.518188476562,42.3815,0.0,0.6,4.0,0.5,15.9982614517212,5.0,1.0,1.6528,0.0,0.253987193107605,0.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,67.77,1.21952402591705,11.9962692260742,0.0462884530425072,1.39100003242493,10.0833333333333,0.0883883461356163,0.0,0.125,0.0,4.296875,2.77777777777778,4.296875,0.00916536804288626,2.77777767181396,154.103996276855,273.029266357422,45.7176,0.0,0.25,7.0,1.11535501480103,15.9982604980469,2.0,0.0,-0.6812,0.0883883461356163,0.279297709465027,0.125
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,26.3,0.225004643201828,11.9967565536499,0.0508715733885765,0.76800000667572,7.63888888888889,0.0532932952046394,0.0,0.0708615332841873,0.0,3.1640625,1.6,3.1640625,-0.0294161457568407,1.60000002384186,140.096996307373,277.593078613281,40.398,6.0,0.0,2.0,0.622008442878723,15.9977855682373,2.0,0.0,1.5382,0.151374712586403,0.266850382089615,0.282117545604706
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,32.59,0.559130012989044,11.8500003814697,0.0470606684684753,2.74399995803833,12.4567474048443,0.0598527938127518,1.0,0.0423489958047867,0.0,6.07438016528926,3.76923076923077,6.07438039779663,-0.00085377017967403,3.76923084259033,198.159995079041,482.021484375,67.2758,12.0,0.117647058823529,0.0,0.945705771446228,15.9949188232422,2.0,0.0,3.9615,0.185395404696465,0.137399479746819,0.165963649749756
-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%29,0.0,89.75,0.762257099151611,11.9530153274536,0.0326629541814327,0.544000029563904,14.0625,0.020833333954215,1.0,0.0433563962578773,0.0,6.07438016528926,4.81663516068053,6.07438039779663,-0.34142929315567,4.81663513183594,227.593996047974,461.203277587891,60.8114,6.0,0.1875,1.0,1.90403020381927,34.9688529968262,5.0,0.0,1.09278,0.0680413842201233,0.306596636772156,0.164266422390938
-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%29,0.079056940972805,125.0,0.794987857341766,11.9989995956421,0.0501857027411461,2.20499992370605,12.4567474048443,0.106834717094898,0.0,0.114541046321392,0.0,5.55765595463138,3.02972651605232,5.55765581130981,-0.0191033855080605,3.02972650527954,228.191997528076,431.576751708984,64.1821,11.0,0.176470588235294,1.0,1.03745746612549,31.9720726013184,4.0,0.288675129413605,2.5271,0.234708055853844,0.191225305199623,0.323895931243896
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,165.15,0.771269142627716,11.9989995956421,0.0348900444805622,0.976000010967255,15.0,0.0,0.0,0.0,0.0,8.18685121107266,10.2857142857143,8.18685150146484,0.00772737246006727,10.2857141494751,222.044995307922,422.764953613281,44.263,0.0,0.571428571428571,2.0,1.42886900901794,16.0174407958984,0.0,0.0,0.5495,0.0,0.286354571580887,0.0
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,204.42,3.77178001403809,11.9989995956421,0.034309558570385,0.791000008583069,42.1487603305785,0.143186122179031,0.0,0.182125136256218,2.0,18.2975156226185,11.52,18.2975158691406,-0.0123328743502498,11.5200004577637,712.612988471985,1206.52038574219,191.9459,24.0,0.236363636363636,4.0,6.21711492538452,31.97438621521,10.0,0.0,7.0693,0.416666656732559,0.315474957227707,0.483413755893707
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,0.703355729579926,11.9988794326782,0.0182696804404259,3.0550000667572,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.00328892027027905,3.0,231.293996810913,312.607696533203,37.229,0.0,0.4,2.0,0.288675129413605,78.91943359375,0.0,0.0,2.3836,0.0,0.102133847773075,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,65.34,0.519561290740967,11.9989995956421,0.0277287382632494,-0.017000000923872,8.1,0.0500000007450581,2.0,0.0447213612496853,2.0,4.0,2.28571428571429,4.0,-0.100789979100227,2.28571438789368,136.069997787476,341.895812988281,30.0464,0.0,0.2,4.0,0.40824830532074,16.0168724060059,6.0,2.30940103530884,0.1902,0.0833333358168602,0.1746636480093,0.117851130664349
-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,0.0,74.6,0.0545892007648945,11.8999996185303,0.0559087693691254,0.206000000238419,13.005,0.0637375190854073,0.0,0.116054050624371,0.0,4.83555555555556,1.98347107438017,4.83555555343628,-0.104478187859058,1.98347103595734,232.149993896484,292.246032714844,63.0786,12.0,0.0,0.0,1.35069239139557,15.9979286193848,4.0,0.0,1.8732,0.17311979830265,0.252414166927338,0.462436646223068
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,2.70160560589261e-10,11.9978256225586,0.0424613542854786,1.08800005912781,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,43.019998550415,152.387893676758,11.305,0.0,0.0,0.0,0.0,19.0001316070557,0.0,0.0,1.0994,0.0,0.116314359009266,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.079056940972805,20.31,0.284061908721924,11.9886980056763,0.0350881107151508,0.282999992370605,6.125,0.0779184103012085,0.0,0.0509087592363358,1.0,2.52,1.25,2.51999998092651,-0.0361551567912102,1.25,102.071997642517,279.514892578125,28.9242,0.0,0.125,3.0,0.402368932962418,16.0059261322021,2.0,0.0,0.6902,0.201184466481209,0.284700840711594,0.16666667163372
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0883883461356163,79.93,0.412713348865509,11.9985752105713,0.0378949902951717,1.20200002193451,6.69421487603306,0.248425260186195,0.0,0.27322855591774,0.0,2.56,1.2409972299169,2.55999994277954,-0.00359984207898378,1.24099719524384,162.218000411987,335.716766357422,46.872,10.0,0.0,0.0,0.622008442878723,31.9733581542969,3.0,0.0,2.585,0.315641134977341,0.147934168577194,0.398271471261978
-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%2C1-6H2,0.0,54.57,1.26029360294342,11.9985370635986,0.0431457199156284,4.01100015640259,20.0,0.0,0.0,0.0,0.0,10.6875,7.55555555555556,10.6875,0.154575809836388,7.55555534362793,415.786991119385,594.933776855469,86.5455,0.0,0.631578947368421,6.0,1.5391491651535,34.9739608764648,4.0,0.0,4.6829,0.0,0.455063730478287,0.0
-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%2C1-3H3,0.0,78.9,1.17554044723511,11.8900003433228,0.0258431695401669,9.63399982452393,33.0,0.0,0.0,0.0,0.0,25.1036734693878,23.5102040816327,25.1036739349365,0.157544001936913,23.5102043151855,420.290988922119,833.716247558594,131.926,0.0,0.8125,20.0,1.07014954090118,15.9999551773071,6.0,0.0,7.06610000000001,0.0,0.263991564512253,0.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,52.04,1.23016929626465,11.8500003814697,0.0536118410527706,0.924000024795532,11.484375,0.0555555559694767,0.0,0.0713587254285812,0.0,5.36507936507936,3.5,5.36507940292358,0.00160848628729582,3.5,184.156995773315,455.231872558594,64.5148,12.0,0.125,1.0,0.98559856414795,14.0040874481201,2.0,0.0,2.4418,0.16666667163372,0.0998508855700493,0.284517794847488
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,52.9,1.07032823562622,11.9989995956421,0.0329204872250557,0.090999998152256,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0171087086200714,5.53086423873901,132.077997207642,318.112091064453,39.2458,0.0,0.555555555555556,2.0,0.61237245798111,16.0168724060059,4.0,1.0,0.5366,0.0,0.174011617898941,0.0
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.0721687823534012,57.53,1.30477237701416,11.8900003433228,0.0431801825761795,5.11899995803833,17.4156378600823,0.401619553565979,0.0,0.942852556705475,0.0,5.49728395061728,2.26420138115393,5.49728393554688,-0.082124724984169,2.26420140266418,300.2279920578,429.510009765625,93.4526,0.0,0.0,8.0,3.19566488265991,15.9969301223755,3.0,0.0,4.401,0.453541606664658,0.160987168550491,1.1479287147522
-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%29,0.0,106.47,1.69887173175812,11.8900003433228,0.0366927608847618,1.17999994754791,17.3553719008264,0.0535190440714359,1.0,0.141539007425308,0.0,8.02222222222222,5.28979591836735,8.0222225189209,-0.148052766919136,5.28979587554932,309.692995071411,460.402862548828,81.1542,12.0,0.181818181818182,2.0,1.69999074935913,34.9688529968262,5.0,0.0,1.7543,0.136082768440247,0.269032299518585,0.348461717367172
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,24.06,1.45731902122498,11.8500003814697,0.0421653464436531,2.37599992752075,10.5155555555556,0.0641500279307365,0.0,0.0320750139653683,0.0,5.77777777777778,3.59183673469388,5.77777767181396,-0.00110895384568721,3.59183669090271,172.14599609375,412.543731689453,60.1294,12.0,0.2,0.0,0.40824830532074,14.0040864944458,2.0,0.0,3.1256,0.20412415266037,0.098812185227871,0.144337564706802
-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%2C1H3,0.0279508493840694,30.95,0.415616452693939,11.8500003814697,0.0391954369843006,2.05100011825562,11.1111111111111,0.136147990822792,0.0,0.220315843820572,0.0,4.3491124260355,1.76454293628809,4.34911251068115,0.00149461149703711,1.76454293727875,196.167995452881,459.930633544922,69.5304,15.0,0.0555555555555556,1.0,0.969088971614838,14.0040884017944,2.0,0.0,3.3966,0.378179311752319,0.148732721805573,0.731359124183655
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.102062076330185,9.23,0.482615292072296,11.9969358444214,0.0356970131397247,0.526000022888184,3.2,0.0,0.0,0.0,0.0,1.44,0.64,1.44000005722046,0.0,0.639999985694885,64.0429983139038,255.99739074707,20.053,0.0,0.0,4.0,0.0,15.9974174499512,1.0,0.0,0.7968,0.0,0.0694901272654533,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,32.59,0.261688202619553,11.9989995956421,0.0577584430575371,0.428000003099442,5.0,0.0,1.0,0.0,0.0,2.25,4.0,2.25,-0.00618324382230639,4.0,66.0389986038208,208.887435913086,20.5695,0.0,0.0,0.0,0.40824830532074,16.0009727478027,2.0,0.0,0.8564,0.0,0.0393531024456024,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,73.46,0.598730027675629,,0.0510131791234016,-0.968999981880188,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,0.0252034142613411,4.0,72.0229988098145,213.768127441406,19.0511,0.0,0.25,1.0,0.40824830532074,,0.0,0.0,-1.0143,0.0,,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%29,0.0,65.26,0.819860398769379,11.9989995956421,0.0331658534705639,2.3529999256134,14.0,0.0,2.0,0.0,1.0,9.55102040816327,7.04,9.55102062225342,-0.123417653143406,7.03999996185303,182.11799621582,413.812896728516,57.2478,0.0,0.615384615384615,6.0,0.402368932962418,16.0168743133545,5.0,1.41421353816986,2.484,0.0,0.236313298344612,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.0579066872596741,11.8500003814697,0.0514527298510075,1.11899995803833,9.09090909090909,0.0240562614053488,0.0,0.0354054644703865,0.0,3.6,2.21453287197232,3.59999990463257,0.00350089464336634,2.21453285217285,148.076996803284,263.210906982422,41.3412,6.0,0.0909090909090909,0.0,0.971404492855072,15.996922492981,2.0,0.0,1.4058,0.0680413842201233,0.256013810634613,0.175366476178169
-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%2C1H3,0.0,79.96,0.91567599773407,11.8500003814697,0.0252295304089785,3.65100002288818,14.9173553719008,0.0642361119389534,0.0,0.12639494240284,0.0,5.65289256198347,2.390625,5.65289258956909,-0.0187786258757114,2.390625,258.167993545532,700.202453613281,73.308,12.0,0.0454545454545455,0.0,1.58440625667572,15.9979314804077,2.0,0.0,3.2018,0.175925925374031,0.228846684098244,0.422030478715897
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,94.56,1.81852269172668,11.8500003814697,0.0477287136018276,-0.99099999666214,13.4320987654321,0.0555555559694767,0.0,0.0802477896213531,0.0,5.32544378698225,3.0625,5.32544374465942,0.00279146619141102,3.0625,236.210996627808,403.948425292969,67.2048,12.0,0.111111111111111,0.0,1.77670896053314,31.9720726013184,4.0,0.0,2.7646,0.16666667163372,0.206726923584938,0.25
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,20.23,0.817402720451355,11.9964618682861,0.0325346887111664,0.800999999046326,5.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,64.0429983139038,252.501098632812,21.9718,0.0,0.0,0.0,2.0,15.9979419708252,1.0,0.0,0.7772,0.0,0.0826524198055267,0.0
-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%29,0.122409038245678,139.73,0.611507952213287,11.9989995956421,0.0570211596786976,1.38399994373322,10.5155555555556,0.123244717717171,0.0,0.120738692581654,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.171102777123451,2.34319519996643,208.157998085022,361.178039550781,48.8434,10.0,0.133333333333333,0.0,1.12200844287872,31.9720726013184,4.0,0.365148365497589,1.6421,0.321975260972977,0.277925908565521,0.435857951641083
-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%29,0.0372678004205227,71.36,1.3517439365387,11.8500003814697,0.0409215465188026,1.4539999961853,19.7530864197531,0.177121207118034,0.0,0.298699021339417,1.0,8.34714003944773,4.13527945888216,8.34714031219482,-0.00458543980494142,4.13527965545654,341.664991378784,599.863403320312,93.805,16.0,0.185185185185185,1.0,1.97197377681732,34.9688529968262,5.0,0.0,2.5926,0.38864454627037,0.259658724069595,0.748911738395691
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.0,52.04,1.21571826934814,11.8500003814697,0.0416624136269093,1.28600001335144,13.4320987654321,0.0481125228106976,0.0,0.109910994768143,0.0,5.76,3.48444444444444,5.76000022888184,-0.00644512753933668,3.48444437980652,208.178995132446,445.166015625,73.9888,12.0,0.111111111111111,1.0,1.35105729103088,14.0040893554688,2.0,0.0,3.0586,0.136082768440247,0.107152797281742,0.368390560150146
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.0340206921100616,140.24,2.55597543716431,11.9961462020874,0.0420073419809341,0.456000000238419,23.6586888657648,0.0920459628105164,1.0,0.169249266386032,0.0,11.0394808004327,7.5712,11.0394811630249,-0.0776382759213448,7.57119989395142,386.330993652344,660.240783691406,115.3806,17.0,0.258064516129032,5.0,2.81377935409546,31.9720726013184,6.0,0.0,2.3136,0.293633610010147,0.150195389986038,0.5838942527771
-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%29,0.0416666679084301,55.43,0.782086968421936,11.8999996185303,0.053213682025671,0.953999996185303,10.1730103806228,0.163430035114288,0.0,0.286269396543503,0.0,3.7856,1.64571428571429,3.78559994697571,-0.0541762560606003,1.6457142829895,186.152996063232,397.396850585938,60.7471,15.0,0.0,1.0,1.10490465164185,14.0050926208496,1.0,0.0,2.4371,0.350916475057602,0.0990799516439438,0.691662490367889
-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%2C1-4H3,0.0,30.33,1.29235541820526,11.9933195114136,0.0375653170049191,2.47399997711182,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,2.0,7.31985731272295,4.25,7.31985712051392,0.0107605876401067,4.25,246.20799446106,577.32470703125,87.4687,12.0,0.19047619047619,0.0,1.52578341960907,14.0095205307007,3.0,0.0,3.2348,0.16666667163372,0.0691192895174026,0.19245009124279
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,49.74,0.618057608604431,11.9989995956421,0.0272131413221359,-0.628000020980835,8.0,0.0,1.0,0.0,1.0,3.9375,5.0,3.9375,0.0175745915621519,5.0,108.055997848511,306.290740966797,29.106,0.0,0.428571428571429,1.0,0.696923434734344,16.0168704986572,4.0,1.0,0.1886,0.0,0.173635452985764,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,26.02,0.212384715676308,11.8500003814697,0.0317346081137657,1.28900003433228,8.1,0.020833333954215,0.0,0.0745281279087067,0.0,2.93877551020408,1.75,2.93877553939819,-0.00885003712028265,1.75,122.105997085571,354.082153320312,45.0654,6.0,0.0,0.0,0.952529728412628,14.0030784606934,1.0,0.0,2.194,0.0555555559694767,0.106902748346329,0.222222223877907
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0441941730678082,68.32,0.244676783680916,11.9989995956421,0.0899671390652657,0.347000002861023,4.16666666666667,0.0220970865339041,0.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,-0.0119623141363263,0.979591846466064,80.0499992370605,230.564193725586,18.7931,5.0,0.0,1.0,0.288675129413605,14.1031160354614,2.0,0.0,-0.7827,0.144337564706802,0.159928798675537,0.0
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.0,45.82,4.15476904436218e-07,11.9885540008545,0.0616317167878151,-0.400000005960464,11.1111111111111,0.0248451996594667,0.0,0.0124225998297334,0.0,4.3491124260355,1.96604938271605,3.11111116409302,0.0748677253723145,1.79999995231628,202.147994995117,232.228561401367,63.506,12.0,0.0555555555555556,0.0,0.20412415266037,14.014349937439,0.0,0.0,3.6892,0.102062076330185,0.172560930252075,0.0721687823534012
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.813430368900299,11.999472618103,0.0172165986150503,2.86400008201599,5.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,153.822996139526,285.407409667969,26.143,0.0,0.0,0.0,2.0,34.9720077514648,0.0,0.0,2.5529,0.0,0.399312883615494,0.0
-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%29,0.0288675129413605,145.87,0.799616992473602,,0.0475170984864235,-1.21200001239777,14.0625,0.0621898733079433,0.0,0.0674257501959801,0.0,5.55765595463138,4.42361111111111,5.55765581130981,0.208081766963005,4.42361116409302,241.054996490479,270.699127197266,50.7175,5.0,0.3125,2.0,2.4018611907959,,6.0,0.81649661064148,1.6086,0.219821989536285,,0.322104275226593
-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%2C1-3H3,0.0,27.96,0.174852088093758,11.9933423995972,0.0308750607073307,3.51500010490417,14.409972299169,0.0555555559694767,2.0,0.0650455802679062,1.0,6.9632,4.56599286563615,6.96320009231567,-0.00216462020762265,4.56599283218384,222.185995101929,590.517517089844,76.124,12.0,0.157894736842105,0.0,1.1969233751297,14.0095186233521,3.0,0.365148365497589,4.4764,0.16666667163372,0.0874139219522476,0.249296993017197
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,91.64,0.168454021215439,11.9989995956421,0.0197377298027277,2.68199992179871,11.0769230769231,0.0240562614053488,,0.0455728359520435,,4.48148148148148,2.72108843537415,4.48148155212402,-0.00685753207653761,2.72108840942383,176.086996078491,393.0615234375,48.823,6.0,0.153846153846154,0.0,1.20511829853058,16.0169982910156,0.0,0.0,2.8578,0.0680413842201233,0.175847336649895,0.146608799695969
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0,77.3,1.27443099021912,11.9962062835693,0.0583895929157734,0.46900001168251,15.0588235294118,0.0240562614053488,0.0,0.0416575223207474,0.0,6.25,5.0176,6.25,0.0168394390493631,5.01760005950928,218.146994590759,400.840026855469,67.6688,6.0,0.294117647058824,2.0,2.36539793014526,15.9987077713013,3.0,0.0,0.279800000000001,0.0680413842201233,0.0966725125908852,0.155437618494034
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,12.53,0.487108051776886,11.9986352920532,0.0443583391606808,0.611999988555908,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,0.0275864638388157,0.639999985694885,87.4849977493286,330.974975585938,20.46,0.0,0.2,2.0,0.20412415266037,34.9693794250488,1.0,0.0,0.624,0.0,0.119368709623814,0.0
-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%29,0.182574182748795,373.94,,11.9960718154907,,1.51999998092651,77.353515625,0.252492874860764,4.0,0.409390330314636,6.0,33.2376543209877,17.3600968847432,33.2376556396484,1.33364951610565,17.3600959777832,1168.74997329712,,313.7822,15.0,0.0833333333333333,8.0,8.23192310333252,16.010555267334,28.0,2.99563217163086,2.05439999999999,0.420313686132431,0.281885534524918,0.987238585948944
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,45.82,0.800345063209534,11.9989995956421,0.0185564942657948,1.442999958992,8.0,0.0,0.0,0.0,0.0,3.9375,2.8125,3.9375,-0.0154998060315847,2.8125,106.059997558594,346.704071044922,33.532,0.0,0.428571428571429,2.0,0.5,16.0168704986572,0.0,0.0,1.9749,0.0,0.170788168907166,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,38.66,0.510519742965698,11.9989995956421,0.0335396826267242,1.92999994754791,7.0,0.0,1.0,0.0,0.0,4.16666666666667,6.0,4.16666650772095,-0.0186936315149069,6.0,94.0489978790283,305.902008056641,26.585,0.0,0.5,1.0,0.40824830532074,16.0168704986572,1.0,0.0,1.3404,0.0,0.229499146342278,0.0
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.0,53.42,0.539719700813293,11.8999996185303,0.034320455044508,3.03699994087219,16.3718820861678,0.0758903026580811,2.0,0.0660036280751228,1.0,8.44444444444444,5.05785123966942,8.44444465637207,-0.0683171004056931,5.05785131454468,252.191994667053,574.303405761719,81.715,12.0,0.238095238095238,3.0,1.03025674819946,15.9949207305908,4.0,0.80820620059967,3.5816,0.16666667163372,0.138562694191933,0.249296993017197
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,30.21,0.0934128239750862,11.8500003814697,0.0443980284035206,2.06800007820129,7.63888888888889,0.0518340393900871,0.0,0.0656057596206665,0.0,3.1640625,1.6,7.69526624679565,-0.00545046851038933,4.5,140.096996307373,566.49365234375,42.484,11.0,0.0,0.0,1.03025674819946,15.9959239959717,2.0,0.0,1.793,0.151374712586403,0.102096647024155,0.286596477031708
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,20.23,3.75148339060161e-08,11.9985628128052,0.0349247679114342,3.61999988555908,10.0833333333333,0.015625,,0.0955731347203255,,3.39506172839506,1.5625,3.3950617313385,-0.0553342513740063,1.5625,265.329993247986,404.503295898438,53.1568,6.0,0.0,0.0,1.15470051765442,34.9729766845703,1.0,0.0,4.6592,0.0370370373129845,0.171827271580696,0.222222223877907
-InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,0.0,1.96103982830209e-07,11.8500003814697,0.0346421413123608,5.95599985122681,12.5347222222222,0.111542902886868,0.0,0.208587795495987,0.0,4.75,1.82082644628099,4.75,0.0,1.82082641124725,240.219993591309,473.053253173828,87.652,24.0,0.0,0.0,1.16105437278748,12.1502704620361,0.0,0.0,5.7372,0.307846754789352,0.148047715425491,0.675262272357941
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,83.27,1.33029842376709,11.9985847473145,0.0205419715493917,1.8289999961853,9.09090909090909,0.129099443554878,1.0,0.445033371448517,1.0,3.6,1.97530864197531,3.59999990463257,-0.0600733235478401,1.9753086566925,180.213000297546,358.642669677734,48.9822,0.0,0.0909090909090909,0.0,0.896162390708923,31.9733581542969,5.0,1.0,2.4257,0.0555555559694767,0.0962210297584534,0.205950379371643
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,0.0,0.986072480678558,11.8900003433228,0.0278005301952362,3.72900009155273,8.1,0.0589255653321743,0.0,0.0883883461356163,0.0,3.40828402366864,2.28571428571429,3.40828394889832,0.001416519517079,2.28571438789368,120.109996795654,386.711883544922,45.912,0.0,0.1,3.0,0.788675129413605,12.1101551055908,0.0,0.0,3.3089,0.0833333358168602,0.0513339079916477,0.131445854902267
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,32.67,0.845152854919434,11.9989995956421,0.0248324573040009,5.05800008773804,15.0,0.0,1.0,0.0,1.0,12.0714285714286,11.9289940828402,12.0714282989502,-0.0256960652768612,11.928994178772,188.144995689392,579.041748046875,65.652,0.0,0.785714285714286,10.0,0.288675129413605,16.0168190002441,3.0,1.0,4.1304,0.0,0.173600748181343,0.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,172.62,2.25909996032715,11.8500003814697,0.0279539786279202,-0.305999994277954,23.6586888657648,0.0661547183990479,1.0,0.158829405903816,0.0,8.859375,5.43751795461074,8.859375,-0.146365493535995,5.43751811981201,420.338994026184,714.744995117188,103.2505,12.0,0.129032258064516,0.0,4.316565990448,31.9730739593506,9.0,0.0,3.6541,0.181443691253662,0.299098193645477,0.469878643751144
-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%2C1-4H3,0.142258897423744,106.87,2.1186671257019,11.9884271621704,0.034221462905407,0.0799999982118607,21.7027348394768,0.182282716035843,0.0,0.24728998541832,1.0,8.02469135802469,4.02472453641494,8.02469158172607,0.249525681138039,4.30221223831177,354.20899105072,460.350311279297,92.4687,0.0,0.0,5.0,3.06601619720459,16.006893157959,7.0,0.0,0.372800000000001,0.457630306482315,0.297695606946945,0.705784499645233
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,45.82,0.704493463039398,11.9989995956421,0.0202389992773533,2.0699999332428,9.0,0.0,0.0,0.0,0.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0075646466575563,3.55555558204651,118.070997238159,348.616973876953,37.827,0.0,0.375,2.0,0.5,16.0168704986572,0.0,0.0,2.4902,0.0,0.190624639391899,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,9.23,0.207845598459244,11.9985513687134,0.0232744496315718,3.94099998474121,11.0769230769231,0.015625,0.0,0.0949643030762672,0.0,4.02216066481994,1.77514792899408,4.02216053009033,-0.00238782679662108,1.77514791488647,277.340992927551,403.966552734375,58.044,6.0,0.0769230769230769,0.0,1.09833323955536,34.9729766845703,1.0,0.0,4.9622,0.0370370373129845,0.172318279743195,0.211374327540398
-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%2C1-6H2,0.0,54.57,1.33085215091705,11.9988422393799,0.0365833006799221,5.55000019073486,20.0,0.0,0.0,0.0,0.0,10.6875,9.5625,10.6875,-0.225339785218239,9.5625,682.492992401123,701.250549316406,104.9895,0.0,0.631578947368421,6.0,1.79280209541321,78.9233703613281,4.0,0.0,5.6195,0.0,0.454091250896454,0.0
-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%29,0.144337564706802,85.75,0.651882290840149,11.9964008331299,0.0577629804611206,1.39199995994568,8.1,0.216506347060204,1.0,0.104443646967411,0.0,4.0,2.6508875739645,4.0,0.104608587920666,2.65088748931885,150.14199924469,287.073486328125,41.5945,5.0,0.2,1.0,0.492799282073975,31.9720706939697,5.0,0.0,1.3647,0.201184466481209,0.163906037807465,0.142258897423744
-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%2C1-2H3,0.0721687823534012,37.3,1.81153678894043,11.9884271621704,0.0314736180007458,3.03500008583069,14.5833333333333,0.327493518590927,0.0,0.701946496963501,0.0,4.74687705456936,1.92627824019025,4.74687719345093,0.00141182879451662,1.92627823352814,260.206993103027,426.625030517578,82.7168,0.0,0.0,8.0,2.39445400238037,16.0060291290283,2.0,0.0,3.8792,0.428855359554291,0.223419904708862,0.974374115467072
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,52.04,0.097299039363861,11.9935121536255,0.0540853552520275,0.0130000002682209,7.11111111111111,0.0240562614053488,0.0,0.0518340393900871,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.0151079334318638,1.70414197444916,112.090997695923,294.887359619141,40.0038,6.0,0.0,0.0,0.760079681873322,14.0092802047729,2.0,0.0,1.1594,0.0680413842201233,0.0511917434632778,0.20412415266037
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,18.46,0.60212504863739,11.9969358444214,0.0487087555229664,-0.379999995231628,4.16666666666667,0.0416666679084301,0.0,0.0,0.0,2.22222222222222,1.33333333333333,2.22222232818604,0.181732878088951,1.33333337306976,80.0419979095459,204.203659057617,21.638,0.0,0.0,4.0,0.0,15.9977836608887,2.0,0.0,0.0332,0.125,0.0921870470046997,0.0
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,32.59,0.42660653591156,11.8500003814697,0.0371652580797672,1.80499994754791,13.4320987654321,0.0555555559694767,1.0,0.0506993904709816,0.0,6.25,4.0,6.25,-0.00164225057233125,4.0,217.157994270325,401.307647705078,67.2338,12.0,0.111111111111111,0.0,1.23438096046448,18.998405456543,2.0,0.0,4.1006,0.16666667163372,0.137534394860268,0.23848395049572
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,32.67,0.342475563287735,11.8500003814697,0.0307677891105413,0.620999991893768,8.1,0.0320750139653683,1.0,0.0143443830311298,1.0,4.0,2.28571428571429,4.0,-0.0200254693627357,2.28571438789368,128.089997291565,387.295654296875,40.64,6.0,0.2,0.0,0.402368932962418,15.9949178695679,3.0,1.0,1.8042,0.102062076330185,0.0992481783032417,0.0589255653321743
-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%29,0.069376029074192,124.22,0.0727048367261887,11.8999996185303,0.0574642196297646,0.880999982357025,13.4320987654321,0.0809129029512405,2.0,0.0591005310416222,1.0,5.76,3.48444444444444,5.76000022888184,0.116700418293476,3.48444437980652,232.110995292664,349.262390136719,52.2612,5.0,0.166666666666667,1.0,1.39516818523407,15.9989347457886,6.0,1.33748066425323,0.8105,0.411866188049316,0.34438556432724,0.523541152477264
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,50.93,1.35672724246979,11.9945430755615,0.0341254360973835,0.759999990463257,6.50887573964497,1.13841998577118,0.0,3.33132171630859,3.0,1.83673469387755,0.587695133149679,1.83673465251923,-0.274789959192276,0.87791496515274,177.128000259399,392.221221923828,42.5706,0.0,0.230769230769231,3.0,1.02923774719238,31.9720726013184,4.0,0.0,0.622,0.70710676908493,0.121336556971073,2.00969266891479
-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%29,0.0952579379081726,145.57,0.207711383700371,11.9962921142578,0.0510121583938599,1.28699994087219,13.4320987654321,0.0902296081185341,2.0,0.106034249067307,0.0,5.76,3.48444444444444,5.76000022888184,0.153337508440018,3.48444437980652,248.178997039795,467.89892578125,61.8308,10.0,0.166666666666667,0.0,1.44570577144623,31.9720726013184,6.0,0.504717230796814,2.8374,0.287457466125488,0.277969568967819,0.464041620492935
-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%2C17H2,0.0,52.32,1.03949248790741,11.8500003814697,0.0467521473765373,3.10800004005432,15.39,0.0598527938127518,0.0,0.0484449155628681,0.0,8.3232,5.12,8.32320022583008,-0.101462237536907,5.11999988555908,238.180994033813,464.954345703125,76.6129,12.0,0.25,1.0,0.811611413955688,15.9959239959717,3.0,0.0,3.139,0.185395404696465,0.295127302408218,0.203614637255669
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,55.05,0.771269142627716,11.9989995956421,0.0348900444805622,2.23900008201599,9.09090909090909,0.0277777779847383,0.0,0.0237628296017647,0.0,4.13265306122449,2.21453287197232,8.18685150146484,0.00772737246006727,10.2857141494751,146.080996513367,422.764953613281,41.816,6.0,0.181818181818182,2.0,0.636082768440247,16.0169315338135,1.0,0.0,2.1266,0.0833333358168602,0.189124897122383,0.107038088142872
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,32.67,0.0886314585804939,11.8500003814697,0.0290476866066456,0.526000022888184,9.09090909090909,0.0277777779847383,1.0,0.0229216124862432,1.0,4.13265306122449,2.5,4.13265323638916,-0.023359015583992,2.5,147.087996482849,294.155670166016,40.598,6.0,0.181818181818182,0.0,0.6910440325737,18.998405456543,3.0,1.0,1.9433,0.0833333358168602,0.123638525605202,0.131445854902267
-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%29,0.0,397.28,5.06929492950439,11.9989995956421,0.0452291667461395,-2.98799991607666,45.5253963988175,0.133306607604027,2.0,0.261664479970932,0.0,17.40234375,10.3834990593926,17.40234375,-0.176460549235344,10.3834991455078,820.647989273071,703.15380859375,195.8148,24.0,0.147540983606557,0.0,8.41408634185791,31.9753112792969,20.0,0.0,5.75040000000001,0.368499606847763,0.315759271383286,0.840221405029297
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,88.67,0.0613122433423996,11.9993934631348,0.0662929937243462,0.0670000016689301,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,72.0920009613037,201.293426513672,20.9001,0.0,0.0,0.0,0.577350258827209,31.972677230835,3.0,0.0,-0.1903,0.0,0.169874057173729,0.0
-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%29,0.150193259119987,122.9,4.31347608566284,11.9942388534546,0.0358218960464001,3.38199996948242,31.5918367346939,0.379350036382675,1.0,0.698858499526978,2.0,11.3126101586284,4.74542758279783,11.3126106262207,0.133059337735176,4.74542760848999,614.28598690033,853.40966796875,160.3826,10.0,0.102040816326531,4.0,4.4553074836731,78.9183349609375,8.0,1.01408660411835,4.06100000000001,0.824619114398956,0.285049259662628,1.92423570156097
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.125307783484459,100.09,0.942844331264496,11.9885187149048,0.0359554179012775,1.74300003051758,9.55102040816327,0.0778684094548225,0.0,0.0824442580342293,0.0,4.02216066481994,2.08333333333333,4.02216053009033,0.140568628907204,2.08333325386047,192.154997825623,404.211395263672,48.638,10.0,0.142857142857143,2.0,0.833333313465118,31.9720726013184,3.0,0.200000002980232,2.8345,0.219416096806526,0.277896583080292,0.389442652463913
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0353553406894207,82.33,0.133635073900223,11.9888429641724,0.0440964922308922,-0.976999998092651,7.11111111111111,0.0460565350949764,2.0,0.0264359842985868,1.0,2.72222222222222,1.46938775510204,2.72222232818604,-0.225979670882225,1.4693877696991,126.05099773407,192.062728881836,22.9322,0.0,0.111111111111111,1.0,0.6910440325737,16.0061416625977,6.0,1.41421353816986,-0.5666,0.260491460561752,0.413482546806335,0.300349175930023
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,32.67,0.859443962574005,11.8999996185303,0.0258482582867146,1.74500000476837,8.1,0.0,1.0,0.0,1.0,4.7603305785124,3.11111111111111,4.76033067703247,-0.0211227033287287,3.11111116409302,128.089997291565,377.758728027344,38.2332,0.0,0.1,7.0,0.20412415266037,15.9949178695679,3.0,1.0,1.8718,0.0,0.097317636013031,0.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.490105271339417,11.9978256225586,0.0439442284405231,2.26300001144409,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.112854935228825,5.33333349227905,100.013996124268,226.987075805664,12.03,0.0,0.2,1.0,1.56066012382507,19.0020332336426,0.0,0.0,1.5182,0.0,0.436948537826538,0.0
-InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,44.48,0.0934128239750862,11.8500003814697,0.0443980284035206,2.06800007820129,15.39,0.0518340393900871,0.0,0.0656057596206665,0.0,7.69526627218935,4.5,7.69526624679565,-0.00545046851038933,4.5,238.180994033813,566.49365234375,79.3284,12.0,0.2,0.0,1.03025674819946,15.9959239959717,3.0,0.0,3.4564,0.151374712586403,0.102096647024155,0.286596477031708
-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%2C1H3,0.0,60.16,0.202427715063095,11.9933423995972,0.0372312068939209,0.479000002145767,13.005,0.0642361119389534,0.0,0.129106134176254,0.0,4.83555555555556,1.98347107438017,4.83555555343628,-0.0419346615672112,1.98347103595734,226.169994354248,370.088806152344,68.8984,12.0,0.0,0.0,1.33241188526154,15.9959230422974,3.0,0.0,2.3526,0.175925925374031,0.19644983112812,0.445511013269424
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,0.0,1.20392906665802,11.9985237121582,0.0276620797812939,2.96199989318848,10.5155555555556,0.0555555559694767,0.0,0.0907718539237976,0.0,4.68,2.75,4.67999982833862,-2.13390758290188e-05,2.75,215.037994384766,448.724578857422,61.898,12.0,0.0666666666666667,0.0,0.910683631896973,34.970157623291,0.0,0.0,4.6604,0.16666667163372,0.121443696320057,0.262891709804535
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,20.31,0.669215977191925,11.9886980056763,0.024898724630475,0.698000013828278,8.0,0.0,0.0,0.0,1.0,3.9375,2.8125,3.9375,-0.0183780789375305,2.8125,102.071997642517,340.897766113281,33.602,0.0,0.428571428571429,2.0,0.5,16.0059261322021,2.0,0.0,0.8747,0.0,0.278118669986725,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,37.3,5.45330635759456e-07,11.9888439178467,0.0634371489286423,-0.0439999997615814,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0898998230695724,4.0,68.0309982299805,177.228469848633,17.8328,0.0,0.25,0.0,0.0,16.0060234069824,2.0,0.0,0.257,0.0,0.228288814425468,0.0
-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%2C6H2,0.0912870913743973,45.56,1.01635682582855,11.9884614944458,0.0321351885795593,0.165000006556511,9.55102040816327,0.111313574016094,1.0,0.10412809252739,1.0,4.48148148148148,2.08333333333333,4.48148155212402,-0.054858572781086,2.08333325386047,166.118996620178,378.296234130859,46.4932,6.0,0.142857142857143,3.0,0.469416111707687,15.9949188232422,4.0,1.0,1.8378,0.253436774015427,0.0949476137757301,0.286596477031708
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,114.37,0.926070034503937,11.9989995956421,0.0370309688150883,-0.790000021457672,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,-0.145895257592201,4.48000001907349,142.053997993469,290.715942382812,33.5824,0.0,0.444444444444444,0.0,0.879652798175812,16.0169334411621,5.0,2.37841415405273,-0.1611,0.0,0.237160116434097,0.0
-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%29,0.0430331490933895,56.94,0.721802234649658,11.9944229125977,0.0512381680309772,0.861999988555908,9.2421875,0.219020053744316,0.0,0.315344512462616,1.0,3.53875236294896,1.546875,3.53875231742859,-0.0481136068701744,1.546875,176.137996673584,397.844543457031,52.9034,15.0,0.0,6.0,0.894173979759216,14.0089263916016,3.0,1.0,1.2951,0.37359693646431,0.109640255570412,0.648104131221771
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,26.02,0.00787770375609398,11.8500003814697,0.0469085648655891,0.901000022888184,6.125,0.0277777779847383,,0.0475345477461815,,2.52,1.8,2.51999998092651,-0.0010634494246915,1.79999995231628,121.525997161865,330.909484863281,35.8644,6.0,0.0,0.0,0.577350258827209,34.9688529968262,1.0,0.0,1.9222,0.0833333358168602,0.111129604279995,0.16666667163372
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,13.67,1.79713726043701,11.9932527542114,0.0380934104323387,6.34200000762939,22.68,0.0919278040528297,0.0,0.0573041327297688,1.0,12.0,6.76,12.0,0.134300261735916,6.76000022888184,342.291991233826,764.865051269531,120.8397,18.0,0.266666666666667,3.0,1.35956633090973,15.9949216842651,1.0,0.0,4.579,0.287457466125488,0.0761179253458977,0.22488921880722
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,85.95,0.859054505825043,11.9989995956421,0.0453014113008976,1.91999995708466,10.0833333333333,0.0277777779847383,0.0,0.0263114888221025,0.0,4.296875,2.77777777777778,4.296875,0.0082709826529026,2.77777767181396,162.079996109009,236.92057800293,40.281,6.0,0.166666666666667,0.0,1.0,16.016996383667,2.0,0.0,0.4815,0.0833333358168602,0.266848087310791,0.096225045621395
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,44.08,2.77841240858834e-06,11.9965486526489,0.0664771348237991,0.617999970912933,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.00116690469440073,4.0,66.0389986038208,223.405136108398,20.5525,0.0,0.25,0.0,0.40824830532074,15.9979419708252,2.0,0.0,0.7077,0.0,0.179498732089996,0.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,32.67,1.07494938373566,11.9989995956421,0.0241135749965906,1.27799999713898,7.11111111111111,0.0645497217774391,1.0,0.0934172347187996,1.0,3.2396694214876,1.70414201183432,3.23966932296753,-0.0169413592666388,1.70414197444916,116.078997612,339.218414306641,33.5942,0.0,0.111111111111111,4.0,0.402368932962418,16.0168170928955,3.0,1.0,1.4801,0.0833333358168602,0.173909738659859,0.142258897423744
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,17.07,0.142645940184593,11.988787651062,0.0376202277839184,0.816999971866608,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,0.0135728493332863,4.0,64.0429983139038,233.523712158203,20.878,0.0,0.25,0.0,0.0,16.0059242248535,1.0,0.0,0.7614,0.0,0.22631847858429,0.0
-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%29,0.0456435456871986,79.06,1.17063319683075,11.8500003814697,0.0502805076539516,1.74800002574921,15.8790170132325,0.102765679359436,0.0,0.146612524986267,1.0,7.51300728407908,3.50459707950243,7.51300716400146,-0.0286766160279512,3.50459718704224,266.198994636536,547.626708984375,78.8254,16.0,0.217391304347826,4.0,0.946699976921082,15.9949207305908,5.0,1.88988161087036,1.7829,0.283505767583847,0.163799896836281,0.469534516334534
-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%2C1-2H3,0.117851130664349,48.81,1.42290306091309,11.9883604049683,0.0380680821835995,1.11800003051758,14.409972299169,0.108178533613682,0.0,0.04837891086936,2.0,7.55555555555556,4.89795918367347,7.55555534362793,0.0686743706464767,4.89795923233032,242.241996765137,516.706420898438,79.4177,11.0,0.315789473684211,3.0,0.945705771446228,31.9720726013184,3.0,0.63245552778244,1.2942,0.20412415266037,0.109193965792656,0.117851130664349
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,76.75,0.49741542339325,11.9989995956421,0.052269134670496,0.479000002145767,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0157875139266253,3.55555558204651,129.049997329712,187.930511474609,28.8315,0.0,0.5,2.0,0.5,18.998405456543,5.0,1.0,0.4321,0.0,0.233528703451157,0.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,0.0,2.13529133796692,11.9985179901123,0.0180052202194929,4.05600023269653,15.39,0.0555555559694767,0.0,0.095069095492363,0.0,6.18549346016647,3.98615916955017,6.18549346923828,0.012772997841239,3.98615908622742,345.418991088867,800.648498535156,85.037,12.0,0.15,0.0,2.37293410301208,34.9729804992676,0.0,0.0,6.4955,0.16666667163372,0.306619226932526,0.262891709804535
-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%29,0.0,108.2,0.793249487876892,11.994402885437,0.0625545755028725,-1.40199995040894,15.39,0.0500000007450581,2.0,0.0781284347176552,2.0,7.1358024691358,5.12,7.13580226898193,0.321773022413254,5.11999988555908,252.144994735718,318.850402832031,59.5068,0.0,0.2,7.0,1.56294882297516,15.9979333877563,6.0,0.872871577739716,-1.8507,0.136082768440247,0.283178865909576,0.368390560150146
-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%2C1-2H3,0.0,84.42,0.763979196548462,11.9989995956421,0.0270076207816601,-0.549000024795532,15.0588235294118,0.0277777779847383,1.0,0.0518641658127308,1.0,6.80529300567108,5.0176,6.80529308319092,-0.00254242424853146,5.01760005950928,244.186996459961,560.290771484375,62.786,6.0,0.352941176470588,2.0,1.77216470241547,31.9720726013184,6.0,1.0,2.3943,0.0833333358168602,0.297354847192764,0.125
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,172.62,0.400804102420807,11.9989995956421,0.0360491201281548,-0.305999994277954,23.6586888657648,0.0666533038020134,1.0,0.149838209152222,0.0,8.859375,5.25777777777778,8.859375,0.0686078891158104,5.25777769088745,420.338994026184,574.226745605469,103.472,12.0,0.129032258064516,0.0,4.23710632324219,31.9735279083252,9.0,0.0,3.9196,0.184249803423882,0.315589606761932,0.438664078712463
-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%2C1-6H3,0.0416666679084301,118.98,4.89943885803223,11.8999996185303,0.0430046617984772,2.32800006866455,33.884214910454,0.277948379516602,0.0,0.577194035053253,1.0,14.6319444444444,6.43681025275899,14.6319446563721,0.250449061393738,6.43681001663208,568.367985725403,736.251586914062,159.4301,16.0,0.204081632653061,5.0,2.90588569641113,16.0029983520508,9.0,0.333333343267441,4.3232,0.492096543312073,0.293956637382507,1.11555051803589
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,58.71,0.118869207799435,11.8500003814697,0.0337507426738739,2.7039999961853,9.55102040816327,0.0455728359520435,0.0,0.0585863515734673,0.0,4.02216066481994,1.92,4.02216053009033,-0.031903263181448,1.91999995708466,168.110996246338,383.356964111328,50.565,11.0,0.0714285714285714,0.0,0.772165536880493,15.9959211349487,1.0,0.333333343267441,2.6662,0.151374712586403,0.210926845669746,0.24254684150219
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0527046285569668,100.23,1.11361742019653,11.9989995956421,0.0266882460564375,-0.568000018596649,14.0625,0.102627165615559,2.0,0.118362203240395,3.0,6.07438016528926,3.02972651605232,6.07438039779663,-0.0859729424118996,3.02972650527954,216.115996360779,477.296783447266,55.2945,5.0,0.3125,1.0,1.14675068855286,16.0169353485107,9.0,3.39886260032654,0.2911,0.207336157560349,0.244878560304642,0.325655966997147
-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%29,0.03125,49.66,0.401124119758606,11.8500003814697,0.0393527820706367,1.26800000667572,13.005,0.136760577559471,1.0,0.194826200604439,0.0,5.17479191438763,2.4,5.17479181289673,0.000485346652567387,2.40000009536743,226.169994354248,364.721618652344,70.7083,12.0,0.05,0.0,1.34915363788605,15.9959230422974,3.0,0.0,3.5059,0.396968424320221,0.19425031542778,0.71921294927597
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,107.7,1.50590920448303,11.9961776733398,0.0435719341039658,-0.245000004768372,19.3263888888889,0.0555555559694767,2.0,0.0730179771780968,0.0,8.39273356401384,5.5,8.39273357391357,0.00239838822744787,5.5,316.252994537354,436.578216552734,89.1756,12.0,0.166666666666667,0.0,2.42410349845886,31.9720726013184,6.0,0.0,4.816,0.16666667163372,0.206789791584015,0.201184466481209
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,32.67,0.826763808727264,11.9989995956421,0.0261978451162577,6.7649998664856,18.0,0.0,1.0,0.0,1.0,15.0588235294118,15.0,15.0588235855103,-0.0256960652768612,15.0,224.177994728088,625.566467285156,79.503,0.0,0.823529411764706,13.0,0.288675129413605,16.0168190002441,3.0,1.0,5.3007,0.0,0.173629969358444,0.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,96.98,0.727065682411194,11.9989995956421,0.0648353025317192,-0.857999980449677,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0194794684648514,3.55555558204651,126.05099773407,216.383148193359,29.9423,0.0,0.5,2.0,0.5,16.0169315338135,6.0,1.0,-0.5451,0.0,0.233517661690712,0.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.104609481990337,11.8500003814697,0.0306804925203323,2.47399997711182,5.14285714285714,0.0320750139653683,,0.0320750139653683,,2.34375,1.5,2.34375,-1.5397899915115e-05,1.5,84.076997756958,345.859283447266,31.179,6.0,0.0,0.0,0.288675129413605,12.1500682830811,0.0,0.0,1.995,0.102062076330185,0.0899037942290306,0.102062076330185
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.0,94.34,1.05425024032593,11.9884271621704,0.0311541389673948,1.02699995040894,22.2908093278464,0.0,0.0,0.0,1.0,9.46745562130178,5.51770095793419,9.46745586395264,0.0978848561644554,5.51770114898682,338.209991455078,509.094299316406,92.9477,0.0,0.0,5.0,2.53575944900513,16.0066528320312,6.0,0.0,1.1616,0.0,0.294287651777267,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,41.11,0.287762492895126,11.9938325881958,0.0381837747991085,0.23199999332428,5.0,,1.0,,0.0,2.25,4.0,2.25,0.00920144189149141,4.0,68.0349988937378,347.608459472656,20.071,0.0,0.0,0.0,,15.9949159622192,2.0,1.0,0.7317,,0.125091403722763,
-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%29,0.0,43.37,0.877952635288239,11.9985179901123,0.0436110831797123,3.21099996566772,17.0526315789474,0.0277777779847383,0.0,0.0320644564926624,1.0,9.8336483931947,6.81656804733728,9.83364868164062,0.125722497701645,6.81656789779663,285.064992904663,461.967834472656,78.7265,6.0,0.473684210526316,7.0,0.945705771446228,34.970157623291,3.0,0.0,2.0432,0.0833333358168602,0.258930623531342,0.107038088142872
-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%29,0.0684653222560883,106.39,0.453840643167496,11.9962682723999,0.0445051863789558,1.67499995231628,12.4567474048443,0.137453347444534,2.0,0.165573254227638,1.0,5.55765595463138,3.02972651605232,5.55765581130981,-0.151890367269516,3.02972650527954,228.191997528076,373.665405273438,62.9018,10.0,0.176470588235294,0.0,1.00886201858521,31.9720726013184,7.0,1.5,2.455,0.287457466125488,0.259288936853409,0.397697448730469
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0645497217774391,56.62,0.723534822463989,11.9985370635986,0.0494871474802494,-0.0450000017881393,5.14285714285714,0.151152268052101,0.0,0.0866025388240814,1.0,1.85185185185185,0.96,1.85185182094574,-0.0210218951106071,0.959999978542328,108.125,325.617919921875,30.46,5.0,0.0,2.0,0.471404522657394,31.972677230835,3.0,0.5,0.7088,0.235702261328697,0.14726722240448,0.117851130664349
-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%29,0.0,41.82,0.37995982170105,11.8500003814697,0.041706096380949,2.29200005531311,11.484375,0.0518340393900871,1.0,0.0675251036882401,0.0,5.36507936507936,2.76543209876543,5.36507940292358,-0.0879223123192787,2.76543211936951,190.136995315552,397.837921142578,60.5638,11.0,0.125,0.0,0.75809121131897,15.995922088623,3.0,0.0,2.7624,0.151374712586403,0.283342331647873,0.251375645399094
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,38.69,7.54822759851947e-10,11.9989070892334,0.0267200320959091,1.72500002384186,6.69421487603306,0.0,0.0,0.0,0.0,2.56,1.2409972299169,2.0,0.0,0.0,132.073996543884,227.379013061523,34.2298,6.0,0.0,0.0,0.0,78.9185180664062,3.0,0.0,1.1209,0.0,0.0745517313480377,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,4.00030586433786e-09,11.8500003814697,0.0303737428039312,1.60399997234344,5.14285714285714,0.0320750139653683,,0.0363696478307247,,2.34375,1.5,2.34375,-0.000310150673612952,1.5,107.518997192383,305.505401611328,31.452,6.0,0.0,0.0,0.288675129413605,34.9688529968262,0.0,0.0,2.34,0.102062076330185,0.101906009018421,0.102062076330185
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.246399641036987,220.4,1.47889804840088,11.9985609054565,0.0598057955503464,-0.250999987125397,16.3718820861678,0.284187465906143,0.0,0.277662605047226,0.0,8.44444444444444,5.7315296566077,8.44444465637207,0.00632217526435852,5.731529712677,316.356000900269,524.523742675781,86.6239,10.0,0.380952380952381,4.0,1.21886551380157,31.9742660522461,11.0,0.0,1.2275,0.367851138114929,0.14423705637455,0.308222562074661
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,93.07,0.917419254779816,11.9963550567627,0.0403892807662487,-1.49500000476837,10.0,0.0,0.0,0.0,0.0,5.76,5.53086419753086,5.76000022888184,0.0223692487925291,5.53086423873901,150.137998580933,263.029907226562,42.1196,0.0,0.555555555555556,3.0,0.569035589694977,31.9720706939697,3.0,0.0,-1.51,0.0,0.295259267091751,0.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.0,300.12,0.804812252521515,11.8500003814697,0.0399847440421581,1.7610000371933,41.6288088642659,0.147771224379539,5.0,0.211281001567841,0.0,18.0697278911565,10.5024005486968,18.0697269439697,-0.193650022149086,10.5024003982544,710.563988685608,1011.57415771484,193.9072,30.0,0.157894736842105,0.0,5.53934621810913,31.9730758666992,16.0,0.0,8.5472,0.427491962909698,0.298490583896637,0.787201344966888
-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%29,0.0322748608887196,79.87,1.37552499771118,11.8999996185303,0.0510068982839584,1.05599999427795,20.7270408163265,0.176365107297897,1.0,0.154757931828499,2.0,11.1111111111111,6.84297520661157,11.1111106872559,-0.06329395622015,6.84297513961792,330.241992950439,690.268188476562,98.3364,11.0,0.285714285714286,10.0,1.21886551380157,15.9959297180176,5.0,1.4633172750473,1.7483,0.417703211307526,0.165755107998848,0.490369111299515
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,82.33,0.982021629810333,11.8999996185303,0.0380038656294346,0.188999995589256,11.484375,0.0912870913743973,0.0,0.0787234753370285,2.0,5.915,3.5,5.91499996185303,0.335050463676453,3.5,232.244998931885,396.79931640625,60.5334,0.0,0.1875,8.0,0.606493055820465,31.973072052002,6.0,0.0,0.4597,0.20412415266037,0.148180171847343,0.131094351410866
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,0.18016904592514,11.8900003433228,0.0297233257442713,2.34800004959106,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-7.99172357801581e-06,4.0,60.0549983978271,330.000122070312,25.011,0.0,0.25,0.0,0.40824830532074,12.1100559234619,0.0,0.0,1.7485,0.0,0.0612239465117455,0.0
-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%2C1-3H3,0.127240225672722,97.5,1.47947692871094,11.9961776733398,0.0428452081978321,0.0179999992251396,17.8112,0.225366085767746,0.0,0.301487296819687,1.0,6.06375,2.80612244897959,6.06374979019165,-0.0446508452296257,2.80612254142761,302.176992416382,416.970458984375,78.0545,0.0,0.0,4.0,2.87230467796326,16.0008010864258,6.0,0.0,-0.240499999999999,0.383276641368866,0.296647399663925,0.594116032123566
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,26.02,0.211562722921371,11.8900003433228,0.0348951853811741,1.5,8.1,0.020833333954215,0.0,0.0745281279087067,0.0,2.93877551020408,1.75,2.93877553939819,0.000671955232974142,1.75,122.105997085571,338.340362548828,45.0654,6.0,0.0,0.0,0.942809045314789,14.0030784606934,1.0,0.0,2.194,0.0555555559694767,0.0673320740461349,0.222222223877907
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,26.3,0.131056487560272,11.988787651062,0.0379710532724857,0.694000005722046,6.0,0.0,0.0,0.0,0.0,3.2,5.33333333333333,3.20000004768372,-0.0115832202136517,5.33333349227905,80.0419979095459,271.535034179688,21.963,0.0,0.4,0.0,0.40824830532074,16.0060234069824,2.0,0.0,0.693,0.0,0.336067348718643,0.0
-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%29,0.0,124.83,1.02085626125336,11.9963550567627,0.0756580680608749,-1.79100000858307,13.0,0.0,0.0,0.0,1.0,6.45333333333333,8.33333333333333,6.45333337783813,0.63241720199585,8.33333301544189,182.066995620728,90.5170059204102,34.7782,0.0,0.5,3.0,1.42886900901794,16.0007858276367,6.0,0.0,-6.879,0.0,0.292727530002594,0.0
-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%29,0.0430331490933895,56.94,1.08303356170654,11.994402885437,0.0438681244850159,1.15900003910065,10.1730103806228,0.20159113407135,0.0,0.365496009588242,1.0,3.7856,1.64571428571429,3.78559994697571,-0.0502743944525719,1.6457142829895,188.148996353149,378.118011474609,57.6404,15.0,0.0,5.0,1.09929239749908,14.0089273452759,3.0,1.0,1.6035,0.348110347986221,0.109662301838398,0.713029801845551
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,32.67,0.746407985687256,11.9989995956421,0.0176396463066339,1.57299995422363,10.0,0.0,1.0,0.0,1.0,4.0,5.53086419753086,4.0,0.0863198786973953,5.53086423873901,149.050995826721,322.173034667969,29.097,0.0,0.444444444444444,2.0,1.76478433609009,19.0004081726074,3.0,1.0,1.552,0.0,0.40356320142746,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,75.96,1.19066715240479,11.9963550567627,0.05313391238451,-0.247999995946884,11.0,0.0,1.0,0.0,1.0,5.625,7.90123456790123,5.625,0.0491924658417702,7.90123462677002,148.076996803284,225.167343139648,38.6783,0.0,0.4,2.0,1.10517168045044,15.9987049102783,5.0,1.0,-1.0504,0.0,0.279163718223572,0.0
-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%29,0.0559016987681389,113.04,1.37591624259949,11.9974336624146,0.0443929992616177,1.34500002861023,19.047619047619,0.0645284727215767,1.0,0.0581285208463669,1.0,9.20918367346939,9.58579881656805,9.20918369293213,0.115501619875431,9.58579921722412,289.155993461609,449.654510498047,70.3366,5.0,0.428571428571429,7.0,2.66583180427551,19.001256942749,6.0,1.21644043922424,1.5092,0.16666667163372,0.422291845083237,0.165963649749756
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,20.23,2.54761856055552e-09,11.9985628128052,0.0367430001497269,2.46600008010864,8.1,0.020833333954215,,0.0801852867007256,,2.93877551020408,1.75,2.93877553939819,-0.0263081453740597,1.75,194.423995018005,306.240386962891,43.1368,6.0,0.0,0.0,0.952529728412628,34.9710578918457,1.0,0.0,3.3524,0.0555555559694767,0.150100141763687,0.222222223877907
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0416666679084301,26.3,0.35488623380661,11.9970207214355,0.0701478123664856,-0.138999998569489,3.2,0.0,0.0,0.0,0.0,1.0,0.444444444444444,1.0,-0.0431030578911304,0.444444447755814,68.0309982299805,142.621109008789,15.576,0.0,0.0,2.0,0.288675129413605,15.9977836608887,2.0,0.0,-0.0667,0.0,0.263769000768661,0.0
-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%29,0.0416666679084301,55.43,0.564368724822998,11.8500003814697,0.0455288849771023,1.28199994564056,10.1730103806228,0.160207107663155,0.0,0.256880134344101,0.0,3.7856,1.64571428571429,3.78559994697571,-0.041881013661623,1.6457142829895,186.152996063232,387.651123046875,60.7471,15.0,0.0,1.0,1.07690334320068,14.0050926208496,1.0,0.0,2.4371,0.361111104488373,0.110833071172237,0.667927622795105
-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%29,0.0279508493840694,77.54,0.610530436038971,11.9989995956421,0.0426312126219273,1.80200004577637,13.9591836734694,0.14139948785305,1.0,0.20923838019371,0.0,5.080078125,2.49215792320173,5.080078125,0.0194474253803492,2.49215793609619,242.172994613647,395.136505126953,66.6002,6.0,0.0476190476190476,0.0,2.02133393287659,15.995924949646,5.0,0.0,1.327,0.451723903417587,0.186427906155586,0.84148120880127
-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%2C1-2H3,0.0721687823534012,94.83,2.32321000099182,11.8999996185303,0.0464386381208897,1.02100002765656,19.3222354340071,0.33823236823082,0.0,0.772049725055695,0.0,6.25,2.48601989116157,6.25,0.0700110420584679,2.48601984977722,332.225991249084,405.650970458984,95.0484,0.0,0.0689655172413793,6.0,3.17036509513855,15.9989414215088,5.0,0.0,1.5576,0.42502373456955,0.19003514945507,1.11664521694183
-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%29,0.102062076330185,118.68,0.0580278635025024,11.9962186813354,0.0468985363841057,3.32699990272522,13.9591836734694,0.148484319448471,0.0,0.181132480502129,0.0,5.78,2.88,5.78000020980835,-0.0291728228330612,2.88000011444092,266.216996192932,445.469604492188,68.9229,11.0,0.0952380952380952,1.0,1.3717850446701,31.9720726013184,4.0,0.400000005960464,3.182,0.274971663951874,0.209605023264885,0.544827580451965
-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%2C7-10H2,0.102062076330185,112.31,0.620816111564636,11.9943323135376,0.0404641032218933,3.39000010490417,17.4156378600823,0.182595908641815,0.0,0.181140303611755,1.0,7.70914127423823,3.75887573964497,7.70914125442505,0.108117580413818,3.75887584686279,328.267994880676,734.107421875,91.5052,16.0,0.111111111111111,5.0,1.43883216381073,31.9720726013184,5.0,1.06365919113159,3.6913,0.377033710479736,0.209620893001556,0.580272614955902
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,67.77,0.290267020463943,11.9966878890991,0.0641298294067383,-3.34999990463257,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,0.049066536128521,4.0,70.0269985198975,133.906097412109,15.5826,0.0,0.25,1.0,0.40824830532074,15.9982576370239,2.0,0.0,-3.0218,0.0,0.292110592126846,0.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0288675129413605,63.64,0.424973160028458,11.993597984314,0.0363070294260979,0.834999978542328,8.1,0.0706449747085571,0.0,0.0652283281087875,0.0,2.93877551020408,1.55017301038062,2.93877553939819,0.0779091194272041,1.55017304420471,134.073997497559,307.287536621094,36.767,5.0,0.1,0.0,0.897568464279175,15.9959201812744,2.0,0.81649661064148,1.1599,0.248005643486977,0.23879100382328,0.318447262048721
-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,0.937809228897095,0.0,1.65479838848114,11.9985313415527,0.00107384938746691,5.97900009155273,13.44,3.85983943939209,0.0,12.4850835800171,0.0,2.22222222222222,0.473372781065089,2.22222232818604,-0.516125321388245,0.473372787237167,510.092987060547,464.132476806641,92.452,0.0,0.0,0.0,4.779700756073,34.9789161682129,0.0,0.0,5.8616,3.41489005088806,0.226789236068726,10.5035638809204
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,32.67,0.34816762804985,11.9989995956421,0.0286515969783068,-0.275000005960464,5.0,0.0,1.0,0.0,1.0,2.25,4.0,2.25,-0.0309791192412376,4.0,68.0349988937378,281.120910644531,19.482,0.0,0.25,0.0,0.40824830532074,16.0168151855469,3.0,1.0,0.2294,0.0,0.173324480652809,0.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,36.6,1.74284243583679,11.9935503005981,0.0284951366484165,-0.560999989509583,11.0,0.0,0.0,0.0,3.0,3.6,1.97530864197531,3.59999990463257,-0.39861935377121,1.9753086566925,161.059998512268,414.45166015625,48.6675,0.0,0.3,0.0,1.46225047111511,30.973762512207,4.0,0.0,0.7793,0.0,0.273273646831512,0.0
-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%29,0.0589255653321743,99.73,1.10151839256287,11.988697052002,0.0575626194477081,-1.98099994659424,11.0769230769231,0.0558150969445705,2.0,0.0539997443556786,1.0,5.0242214532872,3.32409972299169,5.02422142028809,-0.118189662694931,3.32409977912903,172.106997489929,363.756011962891,45.3086,5.0,0.230769230769231,1.0,1.04433107376099,16.0059280395508,6.0,1.59054148197174,0.0689000000000001,0.151374712586403,0.29493373632431,0.243120849132538
-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%2C1-2H3,0.0721687823534012,104.14,2.21195816993713,11.8999996185303,0.0311182681471109,4.6230001449585,35.3107638888889,0.366010159254074,0.0,0.80411422252655,1.0,14.6319444444444,6.95155709342561,14.6319446563721,0.226067692041397,6.95155715942383,601.291984558105,968.106994628906,171.9546,6.0,0.270833333333333,13.0,3.996497631073,34.969856262207,7.0,0.0,5.41540000000001,0.508357048034668,0.261738836765289,1.22368335723877
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,47.58,1.9996870825878e-09,11.9985437393188,0.0404105894267559,2.40599989891052,12.0714285714286,0.015625,0.0,0.0864933356642723,0.0,4.68,2.02040816326531,4.67999982833862,-0.168950691819191,2.02040815353394,265.913993835449,358.513031005859,55.912,6.0,0.0,0.0,1.04196584224701,34.9720077514648,2.0,0.0,4.04356,0.0370370373129845,0.162714838981628,0.200526431202888
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,73.13,0.739742279052734,11.9989995956421,0.0392620712518692,-0.773000001907349,11.0,0.0,1.0,0.0,1.0,5.625,6.4,5.625,0.0711429193615913,6.40000009536743,148.076996803284,300.808929443359,40.7296,0.0,0.5,2.0,1.0206207036972,16.0169315338135,5.0,1.0,-0.2686,0.0,0.173882409930229,0.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0625,45.82,0.373628795146942,11.8500003814697,0.0277709923684597,4.86499977111816,10.1730103806228,0.148308381438255,0.0,0.219811335206032,0.0,3.7856,1.55555555555556,3.78559994697571,-0.00350326765328646,1.55555558204651,190.136995315552,459.908813476562,60.178,11.0,0.0588235294117647,3.0,1.04994332790375,15.995922088623,0.0,0.0,3.3698,0.315235257148743,0.162112727761269,0.563661098480225
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,85.49,1.01849353313446,11.9985771179199,0.052713505923748,-0.291000008583069,12.0,0.0,2.0,0.0,1.0,7.63888888888889,5.32544378698225,7.63888883590698,3.78514705516864e-05,5.32544374465942,185.525996208191,313.242065429688,45.2376,0.0,0.545454545454545,4.0,0.402368932962418,34.9693794250488,6.0,1.41421353816986,0.1149,0.0,0.236419677734375,0.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,53.31,0.535711526870728,11.9965486526489,0.0523997507989407,0.9200000166893,6.0,0.0,0.0,0.0,0.0,3.2,5.33333333333333,3.20000004768372,-0.0234279092401266,5.33333349227905,82.0379981994629,166.99299621582,21.9815,0.0,0.4,1.0,0.40824830532074,15.9982585906982,3.0,0.0,0.5157,0.0,0.294877767562866,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,12.53,0.608850657939911,11.9969358444214,0.0346237756311893,0.628000020980835,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,-0.000477831112220883,0.639999985694885,64.0429983139038,264.776397705078,20.031,0.0,0.2,2.0,0.20412415266037,15.9974174499512,1.0,0.0,0.7952,0.0,0.0952931940555573,0.0
-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%29,0.144337564706802,63.68,1.00273907184601,11.9985103607178,0.0333917364478111,2.28600001335144,19.7530864197531,0.124648496508598,1.0,0.174257785081863,0.0,9.27392257121987,5.04166666666667,9.27392292022705,0.271440804004669,5.04166650772095,363.114991188049,552.393493652344,96.5842,12.0,0.185185185185185,6.0,1.54731369018555,34.970157623291,4.0,0.0,4.3926,0.23814482986927,0.277164787054062,0.378629595041275
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,61.69,0.0248770080506802,11.9989995956421,0.0531482957303524,0.319999992847443,8.1,0.0277777779847383,1.0,0.0263114888221025,0.0,4.0,2.28571428571429,4.0,-0.00091782386880368,2.28571438789368,132.077997207642,322.294036865234,37.3062,6.0,0.2,0.0,0.40824830532074,16.0168724060059,4.0,0.0,1.8856,0.0833333358168602,0.130157008767128,0.117851130664349
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,41.9,0.436230182647705,11.9969358444214,0.0390107072889805,0.449000000953674,6.125,0.0304290316998959,1.0,0.0136082759127021,1.0,3.11111111111111,1.8,3.11111116409302,0.0549362823367119,1.79999995231628,108.055997848511,286.702514648438,25.3732,0.0,0.125,2.0,0.20412415266037,15.9977855682373,4.0,1.0,0.4091,0.102062076330185,0.115471802651882,0.0721687823534012
-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%2C1H3,0.0625,0.0,0.575879812240601,11.8500003814697,0.0254583191126585,6.13399982452393,13.44,0.181236639618874,0.0,0.351989060640335,0.0,5.0,1.92627824019025,5.0,0.000320661813020706,1.92627823352814,252.230993270874,719.952026367188,91.105,21.0,0.0,2.0,1.36056053638458,12.1502876281738,0.0,0.0,5.5532,0.406472027301788,0.127383857965469,0.912756025791168
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,62.1,0.128528743982315,11.9989995956421,0.0297446418553591,0.275000005960464,10.0833333333333,0.0277777779847383,2.0,0.0248451996594667,1.0,4.88888888888889,2.77777777777778,4.88888883590698,-0.0244550108909607,2.77777767181396,158.095996856689,442.01318359375,46.095,6.0,0.25,0.0,0.606493055820465,16.0168724060059,5.0,0.894427180290222,2.2021,0.0833333358168602,0.130207613110542,0.107038088142872
-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%2C1-6H2,0.0,43.17,0.765740215778351,11.8999996185303,0.0438384227454662,0.744000017642975,10.88,0.312860637903214,0.0,0.475481152534485,3.0,3.74609781477627,1.41964689904934,3.74609780311584,0.191740557551384,1.86555624008179,218.150995254517,397.309753417969,53.1826,0.0,0.15,3.0,1.28645730018616,15.9959239959717,5.0,0.0,-1.0058,0.803452134132385,0.216424211859703,1.49169266223907
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,26.3,0.789774417877197,11.8900003433228,0.0306748561561108,2.18600010871887,10.0,0.0,0.0,0.0,0.0,5.76,7.0,5.76000022888184,-0.0329196527600288,7.0,128.085996627808,301.252655029297,40.611,0.0,0.555555555555556,2.0,0.696923434734344,15.9959182739258,2.0,0.0,1.7617,0.0,0.262033939361572,0.0
-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%29,0.113077633082867,132.68,,11.9974594116211,,2.45199990272522,16.3718820861678,0.107108667492867,1.0,0.111772589385509,0.0,6.40582726326743,4.25,6.40582704544067,0.298081129789352,4.25,303.17699432373,,64.4168,10.0,0.19047619047619,0.0,2.60760712623596,31.9720726013184,5.0,0.338061690330505,3.9848,0.287457466125488,0.475094169378281,0.464041620492935
-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%2C3-4H2,0.0372678004205227,62.68,1.49454784393311,11.9985370635986,0.0278821159154177,2.26799988746643,12.4567474048443,0.184332758188248,0.0,0.278502225875854,1.0,4.3491124260355,2.48828125,4.34911251068115,-0.0228299684822559,2.48828125,292.5299949646,389.196624755859,62.8682,0.0,0.117647058823529,2.0,2.35380864143372,34.9710578918457,4.0,0.0,2.8514,0.347716152667999,0.356682658195496,0.615596115589142
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,20.23,0.350048333406448,11.9966878890991,0.0475662089884281,-0.0759999975562096,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,40.0209989547729,152.22053527832,12.7598,0.0,0.0,1.0,0.0,15.9979410171509,1.0,0.0,-0.00140000000000001,0.0,0.0669408664107323,0.0
-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%2C1H3,0.127240225672722,97.5,1.69070661067963,11.9884386062622,0.042987123131752,0.137999996542931,19.7530864197531,0.225366085767746,0.0,0.301487296819687,1.0,7.935,3.70408163265306,7.93499994277954,0.0416607372462749,3.70408153533936,326.198991775513,377.097351074219,87.1925,0.0,0.037037037037037,6.0,2.11449432373047,16.0066509246826,6.0,0.0,0.2374,0.383276641368866,0.360632508993149,0.594116032123566
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,52.04,0.32577183842659,11.8500003814697,0.0531852059066296,0.824000000953674,10.5155555555556,0.0555555559694767,0.0,0.0598527938127518,0.0,4.68,2.75,4.67999982833862,-0.000353586976416409,2.75,172.14599609375,462.454681396484,60.7028,12.0,0.0666666666666667,0.0,0.910683631896973,14.0040864944458,2.0,0.0,2.518,0.16666667163372,0.102058783173561,0.262891709804535
-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%29,0.0,437.74,3.51704072952271,11.9989995956421,0.0591919235885143,-2.71399998664856,47.4784580498866,0.125863581895828,2.0,0.275738030672073,0.0,17.8752,10.52734375,17.8752002716064,-0.193183839321136,10.52734375,852.645988464355,674.701416015625,199.1444,24.0,0.142857142857143,0.0,8.81057643890381,31.9753131866455,22.0,0.0,5.1616,0.33791571855545,0.315780818462372,0.937020421028137
-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%2C21-22H2,0.0,75.89,1.24064183235168,11.8500003814697,0.0592137537896633,1.83599996566772,16.84375,0.0833333358168602,0.0,0.087630569934845,0.0,7.71349862258953,4.30839002267574,7.71349859237671,-0.000790099904406816,4.30839014053345,270.22999382019,574.37841796875,93.7375,12.0,0.0833333333333333,0.0,1.47713649272919,14.0051031112671,3.0,0.0,3.7987,0.25,0.102252848446369,0.394337564706802
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.125,32.59,0.403407901525497,11.8999996185303,0.0531889572739601,0.593999981880188,5.14285714285714,0.0559016987681389,1.0,0.025000000372529,0.0,2.34375,1.18518518518519,2.34375,-0.00680893799290061,1.1851851940155,90.0609979629517,249.439453125,27.6895,0.0,0.0,4.0,0.20412415266037,15.9949159622192,2.0,0.0,1.3906,0.102062076330185,0.0718577355146408,0.102062076330185
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,61.27,0.79979681968689,11.8500003814697,0.0564813949167728,0.757000029087067,11.484375,0.0555555559694767,0.0,0.054755475372076,0.0,5.36507936507936,3.5,5.36507940292358,-0.00412372127175331,3.5,188.144995689392,426.892517089844,61.7828,12.0,0.125,0.0,0.98559856414795,15.9949188232422,3.0,0.0,2.6433,0.16666667163372,0.114693038165569,0.284517794847488
-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%2C1H3,0.0255155190825462,48.39,0.162266373634338,11.8500003814697,0.0425371453166008,1.4539999961853,11.1111111111111,0.107536673545837,0.0,0.147457033395767,0.0,4.3491124260355,1.86121256391527,4.34911251068115,0.0094079002737999,1.86121261119843,202.147994995117,461.004547119141,64.6844,15.0,0.0555555555555556,0.0,1.00786781311035,15.995922088623,3.0,0.0,3.1768,0.361111104488373,0.135807350277901,0.651655793190002
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,32.67,1.11829817295074,11.8500003814697,0.0360860973596573,1.51699995994568,11.484375,0.0641500279307365,1.0,0.0286887660622597,1.0,5.915,2.98224852071006,5.91499996185303,-0.0115553196519613,2.98224854469299,188.144995689392,503.319213867188,60.818,12.0,0.1875,0.0,0.469416111707687,15.9949188232422,2.0,1.0,3.5061,0.20412415266037,0.0995872169733047,0.117851130664349
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,52.04,0.0128626255318522,11.8500003814697,0.0517256855964661,0.129999995231628,8.59171597633136,0.0481125228106976,0.0,0.0796118155121803,0.0,3.39506172839506,1.5625,3.3950617313385,0.00240391958504915,1.5625,148.123996734619,335.122314453125,52.7728,11.0,0.0,0.0,0.743570029735565,14.0040845870972,2.0,0.0,2.0042,0.136082768440247,0.126750335097313,0.310875236988068
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,32.59,0.313233941793442,11.9989995956421,0.0515446625649929,0.680999994277954,6.0,0.0,1.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.00616778479889035,3.0,78.0499982833862,254.286407470703,25.1865,0.0,0.2,1.0,0.288675129413605,16.0009727478027,2.0,0.0,1.2465,0.0,0.0421749949455261,0.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0,23.55,1.11196303367615,11.9933195114136,0.0285517275333405,2.06800007820129,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,2.0,7.31985731272295,4.25,7.31985712051392,0.0119398981332779,4.25,248.199994087219,673.03369140625,84.9705,12.0,0.19047619047619,0.0,1.52578341960907,15.9949197769165,3.0,0.0,3.0496,0.16666667163372,0.192921474575996,0.19245009124279
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,17.07,0.22409787774086,11.9889106750488,0.037675678730011,0.333999991416931,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,40.0209989547729,144.635101318359,11.738,0.0,0.0,0.0,0.0,16.0059242248535,1.0,0.0,0.2052,0.0,0.203633710741997,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0430331490933895,0.0,0.721802234649658,11.9944229125977,0.0512381680309772,0.861999988555908,5.0,0.219020053744316,0.0,0.315344512462616,1.0,1.0,0.0,3.53875231742859,-0.0481136068701744,1.546875,113.925996780396,397.844543457031,21.219,0.0,0.0,6.0,0.894173979759216,14.0089263916016,0.0,1.0,2.1072,0.37359693646431,0.109640255570412,0.648104131221771
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,52.9,0.805763959884644,11.9989995956421,0.0332340449094772,1.08200001716614,12.0,0.0,1.0,0.0,1.0,9.09090909090909,7.43801652892562,9.09090900421143,-0.0127619644626975,7.43801641464233,156.099996566772,469.248840332031,48.5958,0.0,0.727272727272727,7.0,0.20412415266037,16.0168724060059,4.0,1.0,1.5424,0.0,0.173760071396828,0.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,53.16,1.23007035255432,11.8900003433228,0.0399674773216248,1.24899995326996,14.0625,0.0277777779847383,0.0,0.0335307456552982,0.0,7.35,5.26446280991736,7.34999990463257,0.006625821813941,5.26446294784546,202.151995658875,480.269897460938,64.9436,6.0,0.375,1.0,1.01474142074585,15.9949188232422,4.0,0.0,1.0488,0.0833333358168602,0.231248423457146,0.107038088142872
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,3.24,0.165707185864449,11.8500003814697,0.0367424301803112,1.56099998950958,7.11111111111111,0.0320750139653683,,0.0143443830311298,,3.2396694214876,2.0,3.23966932296753,0.00376169686205685,2.0,110.094997406006,331.128051757812,40.769,6.0,0.111111111111111,0.0,0.5,14.0030784606934,1.0,0.0,1.7526,0.102062076330185,0.098161906003952,0.0589255653321743
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0510310381650925,52.58,0.403434038162231,11.996711730957,0.037626463919878,0.837999999523163,11.1111111111111,0.0985360145568848,0.0,0.138155624270439,0.0,4.3491124260355,1.86121256391527,4.34911251068115,0.19925431907177,1.86121261119843,208.127994537354,362.993316650391,58.808,15.0,0.0555555555555556,4.0,1.03025674819946,15.9989681243896,4.0,0.0,2.5478,0.264777004718781,0.266964972019196,0.499433964490891
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,76.75,0.478159517049789,11.9964609146118,0.0479898639023304,0.465999990701675,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.10156112164259,3.55555558204651,122.062997817993,223.435943603516,33.0535,0.0,0.5,1.0,0.5,15.9982604980469,5.0,1.0,0.6486,0.0,0.254269123077393,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,58.97,0.820093750953674,11.9989995956421,0.0331576466560364,0.732999980449677,10.0,0.0,1.0,0.0,1.0,5.76,3.70247933884298,5.76000022888184,-0.165701419115067,3.70247936248779,136.065997123718,496.955200195312,35.197,0.0,0.555555555555556,2.0,0.402368932962418,16.0169315338135,5.0,1.0,1.1462,0.0,0.362631142139435,0.0
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.113077633082867,124.48,,11.8900003433228,,3.02099990844727,14.409972299169,0.111281804740429,1.0,0.113859154284,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.211335301399231,3.99583768844604,256.201996803284,,71.0437,10.0,0.210526315789474,0.0,1.44570577144623,31.9720726013184,5.0,0.458566069602966,3.6422,0.287457466125488,0.277918189764023,0.474854648113251
-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%29,0.0,119.25,1.82321226596832,11.9966526031494,0.0418549664318562,2.51600003242493,22.68,0.0709505453705788,1.0,0.132178902626038,0.0,9.87128177393186,5.3890306122449,9.87128162384033,-0.0242920722812414,5.38903045654297,385.673990249634,449.181060791016,100.4916,12.0,0.166666666666667,2.0,2.27563285827637,34.9688529968262,7.0,0.0,1.8128,0.202978551387787,0.312695205211639,0.422605067491531
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,73.13,0.845153093338013,11.9989995956421,0.0533652864396572,-1.65600001811981,9.0,0.0,1.0,0.0,1.0,4.83950617283951,4.5,4.83950614929199,0.0158358979970217,4.5,124.054997444153,232.514297485352,31.5176,0.0,0.5,2.0,0.577350258827209,16.0169315338135,5.0,1.0,-1.0472,0.0,0.173623979091644,0.0
-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%29,0.0279508493840694,70.35,0.151375785470009,11.9884147644043,0.0470089204609394,1.47300004959106,11.1111111111111,0.107306219637394,0.0,0.158119574189186,1.0,4.03292181069959,1.76454293628809,4.03292179107666,0.0310797151178122,1.76454293727875,202.155996322632,372.134857177734,60.9574,15.0,0.0,0.0,1.29174244403839,14.0147838592529,4.0,0.877205312252045,1.2375,0.381648242473602,0.164086848497391,0.715386986732483
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,40.46,1.22022688388824,11.9988565444946,0.0455376207828522,1.20200002193451,9.0,0.0,0.0,0.0,0.0,3.92,2.0,3.92000007629395,-0.313291847705841,2.0,251.860996246338,254.347076416016,44.1926,0.0,0.5,4.0,0.70710676908493,78.91943359375,2.0,0.0,0.7472,0.0,0.0948595255613327,0.0
-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%2C7-10H2,0.102062076330185,143.54,1.32610285282135,11.9989995956421,0.0443695709109306,2.37199997901917,19.7530864197531,0.136952355504036,0.0,0.158318534493446,1.0,9.27392257121987,4.6464,9.27392292022705,0.124416038393974,4.646399974823,344.266994476318,507.875823974609,98.0576,16.0,0.259259259259259,5.0,1.43883216381073,31.9720726013184,6.0,1.06365919113159,2.5807,0.274971663951874,0.209699988365173,0.521347045898438
-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%29,0.0634834766387939,124.63,,11.9989995956421,,1.59899997711182,10.5155555555556,0.0643191561102867,0.0,0.060931321233511,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.292658805847168,2.34319519996643,192.089996337891,,43.2324,10.0,0.133333333333333,0.0,1.12200844287872,16.0169982910156,4.0,0.365148365497589,1.1736,0.321975260972977,0.277996480464935,0.435857951641083
-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%29,0.0840206891298294,107.15,1.08292472362518,11.9989995956421,,1.52999997138977,12.4567474048443,0.0795777291059494,2.0,0.0529007539153099,1.0,5.55765595463138,3.25,5.55765581130981,0.205719798803329,3.25,216.111995697021,,51.7322,5.0,0.176470588235294,2.0,1.10649311542511,16.0170001983643,5.0,1.33748066425323,0.648,0.352559179067612,0.278241068124771,0.385379761457443
-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%2C2-5H3,0.0,100.41,1.57169568538666,11.9884052276611,0.0304360445588827,1.22800004482269,25.2622222222222,0.0,0.0,0.0,1.0,11.0394808004327,6.49108367626886,11.0394811630249,0.22231836616993,6.49108362197876,378.230990409851,524.887512207031,102.4009,0.0,0.1,4.0,2.7260901927948,16.0068950653076,7.0,0.0,1.5084,0.0,0.295939773321152,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,23.79,1.60571056451175e-09,11.9530916213989,0.0378320887684822,0.319999992847443,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,-0.00327045749872923,4.0,50.0399990081787,214.438507080078,15.81,0.0,0.0,0.0,0.0,14.0499544143677,1.0,0.0,0.69598,0.0,0.312460422515869,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,9.00624763744418e-06,11.9985990524292,0.0293876323848963,1.68900001049042,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.000162440846906975,4.0,83.496997833252,356.175018310547,25.19,0.0,0.25,0.0,0.40824830532074,34.9693794250488,0.0,0.0,1.9249,0.0,0.114273779094219,0.0
-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%29,0.159020692110062,126.84,,11.9989995956421,,1.60199999809265,10.5155555555556,0.159856364130974,0.0,0.137766435742378,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.132507562637329,2.34319519996643,206.161997795105,,51.0484,10.0,0.133333333333333,1.0,1.12200844287872,31.9720726013184,3.0,0.200000002980232,2.2471,0.321975260972977,0.277895539999008,0.435857951641083
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,35.25,0.10241162031889,11.9935121536255,0.0525689758360386,0.564000010490417,7.11111111111111,0.0277777779847383,0.0,0.027377737686038,0.0,3.2396694214876,1.70414201183432,3.23966932296753,0.0456021428108215,1.70414197444916,114.082997322083,338.9150390625,37.4064,6.0,0.111111111111111,0.0,0.402368932962418,15.9949169158936,2.0,0.0,1.2774,0.0833333358168602,0.092901661992073,0.142258897423744
-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%2C1-6H2,0.0,169.77,0.639284431934357,11.9962682723999,0.0756566002964973,-3.11100006103516,19.047619047619,0.0111803403124213,0.0,0.0149999996647239,3.0,9.9039780521262,5.0,9.90397834777832,-1.50678479671478,5.0,288.134994506836,282.674987792969,69.7788,6.0,0.428571428571429,6.0,1.0,16.000804901123,12.0,3.57165241241455,-4.0104,0.0680413842201233,0.215169817209244,0.117851130664349
-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%29,0.0,74.05,0.651717007160187,11.9884796142578,0.0430611222982407,1.78699994087219,16.3718820861678,0.0518340393900871,2.0,0.0709469616413116,0.0,7.85204081632653,5.37890625,7.85204076766968,0.0260024257004261,5.37890625,254.183994293213,481.873260498047,80.8015,6.0,0.142857142857143,0.0,1.50754058361053,16.0060291290283,5.0,0.0,3.1476,0.151374712586403,0.282760590314865,0.302046418190002
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,32.67,1.19811165332794,11.9989995956421,0.0236781220883131,5.6269998550415,16.0,0.0,1.0,0.0,1.0,13.0666666666667,13.0,13.0666666030884,-0.0256960652768612,13.0,200.155995368958,616.957946777344,70.269,0.0,0.8,11.0,0.288675129413605,16.0168190002441,3.0,1.0,4.5205,0.0,0.173610404133797,0.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.395290672779083,11.998706817627,0.0285963863134384,1.74000000953674,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0248940158635378,4.0,94.9279975891113,301.220977783203,21.44,0.0,0.333333333333333,2.0,0.0,34.9701538085938,0.0,0.0,1.464,0.0,0.110870480537415,0.0
-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%2C1-3H3,0.0,83.83,0.669525146484375,11.8900003433228,0.0434347689151764,2.54999995231628,14.409972299169,0.0352668538689613,0.0,0.113163016736507,0.0,5.17479191438763,2.28435455086258,5.17479181289673,-0.401315569877625,2.28435444831848,236.137993812561,297.292663574219,62.7916,0.0,0.0,0.0,1.69714093208313,15.9989309310913,5.0,0.0,1.721,0.0925925895571709,0.203970283269882,0.35532808303833
-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,0.0,94.83,1.1356371032889e-05,11.9961957931519,0.0520426519215107,0.976000010967255,13.9591836734694,0.0614449754357338,0.0,0.116451077163219,0.0,5.080078125,2.08601177003169,5.080078125,-0.101228602230549,2.08601188659668,248.148993492126,283.069122314453,64.7434,12.0,0.0,0.0,1.54314255714417,15.9999971389771,5.0,0.0,1.5788,0.16573129594326,0.198165521025658,0.453905135393143
-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%29,0.0279508493840694,57.46,0.110668979585171,11.8500003814697,0.0474828742444515,1.74300003051758,10.1730103806228,0.114389039576054,0.0,0.155846387147903,1.0,3.7856,1.55555555555556,3.78559994697571,-0.0541943870484829,1.55555558204651,188.148996353149,391.862274169922,58.4254,15.0,0.0,0.0,1.00306725502014,14.0060968399048,3.0,0.63245552778244,1.5341,0.39694020152092,0.158499091863632,0.666987478733063
-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%2C1-3H3,0.0,29.8,0.830405592918396,11.9883184432983,0.0408083014190197,1.04499995708466,17.3553719008264,0.0526229776442051,0.0,0.0420931950211525,2.0,9.20918367346939,5.9504132231405,9.20918369293213,0.0527611821889877,5.9504132270813,262.206994056702,604.466064453125,88.0927,12.0,0.318181818181818,3.0,1.14982986450195,15.9949207305908,3.0,0.63245552778244,1.2413,0.185395404696465,0.109253264963627,0.176776692271233
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,0.0,1.19063723087311,11.9985237121582,0.0169702991843224,3.69400000572205,12.4567474048443,0.0481125228106976,0.0,0.133165210485458,0.0,5.10416666666667,2.83111111111111,5.10416650772095,-0.0354336723685265,2.83111119270325,285.943992614746,596.659057617188,71.918,12.0,0.0588235294117647,0.0,1.32092034816742,34.9720077514648,0.0,0.0,5.9672,0.136082768440247,0.129345774650574,0.350732952356339
-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%2C1-2H3,0.127240225672722,97.5,1.92286062240601,11.9884386062622,0.0442014746367931,0.5,19.7530864197531,0.225366085767746,0.0,0.301487296819687,1.0,7.935,3.70408163265306,7.93499994277954,0.0275149717926979,3.70408153533936,326.198991775513,426.52880859375,87.2165,0.0,0.037037037037037,6.0,2.11449432373047,16.0066509246826,6.0,0.0,0.317300000000001,0.383276641368866,0.360350370407104,0.594116032123566
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,32.67,0.617072463035583,11.8999996185303,0.0321743711829185,0.501999974250793,6.125,0.0527046285569668,1.0,0.0235702265053988,1.0,3.11111111111111,1.8,3.11111116409302,-0.0205103885382414,1.79999995231628,104.067997932434,312.837860107422,28.9052,0.0,0.125,3.0,0.20412415266037,15.9949169158936,3.0,1.0,0.8676,0.102062076330185,0.0997780188918114,0.0721687823534012
-InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0,35.53,1.49089336395264,11.8500003814697,0.0340381897985935,2.96399998664856,17.3553719008264,0.0555555559694767,0.0,0.0706150457262993,0.0,7.51300728407908,4.73338203067933,7.51300716400146,0.163060948252678,4.73338222503662,287.636992454529,580.36083984375,83.611,12.0,0.227272727272727,0.0,2.08073353767395,34.9688529968262,3.0,0.0,4.3374,0.16666667163372,0.293601423501968,0.23848395049572
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,68.01,0.121243730187416,11.8500003814697,0.0604942925274372,-1.71599996089935,8.1,0.0248451996594667,0.0,0.0124225998297334,0.0,4.0,2.28571428571429,4.0,0.0307378731667995,2.28571438789368,130.085997581482,261.792816162109,35.8906,6.0,0.2,0.0,0.402368932962418,15.9949178695679,4.0,0.0,-0.3149,0.102062076330185,0.244296982884407,0.0589255653321743
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0,140.65,6.31817483901978,11.9932041168213,0.0365304090082645,2.83800005912781,41.1694101508916,0.138888895511627,0.0,0.173610210418701,2.0,18.5562130177515,11.2753019575177,18.5562133789062,0.011536018922925,11.2753019332886,670.577987670898,1178.11828613281,196.6482,24.0,0.222222222222222,4.0,5.20675182342529,31.9730758666992,8.0,0.0,8.3504,0.416666656732559,0.296151638031006,0.489859610795975
-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%2C1-2H3,0.127240225672722,122.49,,11.9943132400513,,-1.13999998569489,20.7270408163265,0.277311682701111,0.0,0.393492609262466,0.0,7.78799351000541,3.68,7.78799343109131,-0.00929171871393919,3.6800000667572,342.197991371155,,89.6208,0.0,0.0357142857142857,6.0,2.73552751541138,16.0009498596191,7.0,0.0,0.136600000000001,0.498593986034393,0.296488493680954,0.846446871757507
-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%29,0.0,238.2,3.28044271469116,11.9989995956421,0.054332111030817,-1.82099997997284,28.0193905817175,0.0902777761220932,1.0,0.179156795144081,0.0,10.285,6.02770083102493,10.2849998474121,0.112716481089592,6.02770090103149,524.424993515015,511.098907470703,118.6129,17.0,0.131578947368421,0.0,5.5665111541748,31.9743843078613,12.0,0.0,4.2066,0.25,0.315462589263916,0.534966230392456
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,12.53,0.362088769674301,11.9967775344849,0.0424577817320824,1.00499999523163,5.76,0.087630569934845,0.0,0.0826685503125191,0.0,2.31952662721893,0.996539792387543,2.31952667236328,0.000579445681069046,1.27999997138977,112.086997032166,291.929321289062,35.135,6.0,0.1,1.0,0.333333343267441,15.9974184036255,1.0,0.0,1.7579,0.268728733062744,0.106728918850422,0.294627815485001
-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%29,0.0,69.19,0.80000776052475,11.9985437393188,0.0363335162401199,2.18400001525879,12.0714285714286,0.0180421955883503,2.0,0.0365953594446182,0.0,5.77777777777778,4.38781163434903,5.77777767181396,-0.39618182182312,4.3878116607666,201.575996398926,438.720794677734,54.7514,6.0,0.142857142857143,1.0,1.10517168045044,34.9693794250488,3.0,0.0,0.6209,0.0680413842201233,0.209974110126495,0.164266422390938
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,80.92,0.926626145839691,11.9988508224487,0.050634328275919,-0.272000014781952,12.0,0.0,0.0,0.0,0.0,5.61224489795918,3.515625,5.61224508285522,0.00106764759402722,3.515625,295.869995117188,256.482788085938,51.6152,0.0,0.454545454545455,2.0,0.856304705142975,78.91943359375,4.0,0.0,-0.7802,0.0,0.11297070235014,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,29.46,0.0944084525108337,11.8500003814697,0.0582509748637676,0.975000023841858,7.11111111111111,0.0277777779847383,,0.0237628296017647,,3.2396694214876,2.0,3.23966932296753,-0.00613918621093035,2.0,116.074996948242,268.207733154297,34.6588,6.0,0.111111111111111,0.0,0.492799282073975,15.9959182739258,2.0,0.0,1.4008,0.0833333358168602,0.120789863169193,0.142258897423744
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.0,53.31,1.78246259689331,11.8500003814697,0.0570504851639271,3.01500010490417,16.3718820861678,0.0598527938127518,0.0,0.0614234358072281,0.0,7.31985731272295,3.81440443213296,7.31985712051392,-0.0358856171369553,3.81440448760986,273.633993148804,446.561828613281,78.9475,12.0,0.19047619047619,0.0,1.50997591018677,34.9688529968262,3.0,0.0,3.7262,0.185395404696465,0.277588784694672,0.176031038165092
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,0.261889040470123,11.9985990524292,0.0231354143470526,1.71300005912781,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.00710728205740452,4.0,83.496997833252,353.682800292969,25.284,0.0,0.0,0.0,0.40824830532074,34.9693794250488,0.0,0.0,2.1489,0.0,0.0883190557360649,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,32.67,0.798055052757263,11.9989995956421,0.0236642304807901,2.42499995231628,11.0,0.0,1.0,0.0,1.0,8.1,6.4,8.10000038146973,-0.0211941730231047,6.40000009536743,140.10099697113,417.011901855469,47.184,0.0,0.7,6.0,0.20412415266037,16.0168170928955,3.0,1.0,2.57,0.0,0.173747673630714,0.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,49.69,0.99093759059906,11.9964618682861,0.0620382353663445,-1.39800000190735,7.0,0.0,0.0,0.0,0.0,6.0,6.0,6.0,0.228310003876686,6.0,96.040997505188,196.900787353516,24.9906,0.0,0.666666666666667,4.0,0.0,15.9987010955811,3.0,0.0,-1.0124,0.0,0.0921628996729851,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,52.82,0.463679254055023,11.8500003814697,0.0503811128437519,0.61599999666214,9.09090909090909,0.0277777779847383,,0.0248451996594667,,4.13265306122449,3.26530612244898,4.13265323638916,-0.00854060240089893,3.26530623435974,142.09299659729,270.611511230469,43.5046,6.0,0.0909090909090909,0.0,0.901047587394714,15.9959192276001,3.0,,2.0001,0.0833333358168602,0.137440055608749,0.142258897423744
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0,85.49,1.42147147655487,11.9985628128052,0.0303425043821335,0.270999997854233,13.0,0.0,2.0,0.0,1.0,6.45333333333333,5.33333333333333,6.45333337783813,-0.127821713685989,5.33333349227905,197.536995887756,378.747100830078,49.5606,0.0,0.416666666666667,1.0,1.11336660385132,34.9693794250488,6.0,1.41421353816986,0.8494,0.0,0.238308697938919,0.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0,41.82,0.497464776039124,11.9962491989136,0.0427496656775475,1.36000001430511,11.0769230769231,0.0277777779847383,1.0,0.0237628296017647,0.0,5.671875,4.1522491349481,5.671875,-0.00526176439598203,4.15224933624268,166.114995956421,366.512969970703,53.0088,6.0,0.230769230769231,1.0,0.81649661064148,15.9982614517212,3.0,0.0,2.6932,0.0833333358168602,0.161129385232925,0.117851130664349
-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%29,0.0,85.89,1.58607840538025,11.9961957931519,0.0267020892351866,1.42700004577637,17.3553719008264,0.0767608880996704,0.0,0.2112747579813,1.0,6.62993572084481,3.85484830458061,6.62993574142456,-0.082136370241642,3.85484838485718,313.67699432373,407.021148681641,75.9972,6.0,0.136363636363636,3.0,2.48182725906372,34.9688529968262,5.0,0.0,2.3888,0.136082768440247,0.311654657125473,0.311449229717255
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,67.77,0.97681039571762,11.9962329864502,0.0436411909759045,2.89299988746643,14.0,0.0,0.0,0.0,0.0,11.0769230769231,13.0909090909091,11.0769233703613,-0.00447875773534179,13.0909090042114,178.125995635986,377.879333496094,57.1356,0.0,0.769230769230769,10.0,0.40824830532074,15.9982614517212,2.0,0.0,0.489099999999999,0.0,0.278729856014252,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,27.96,0.15608286857605,11.8500003814697,0.0355253666639328,3.12299990653992,13.4320987654321,0.0598527938127518,2.0,0.0391895808279514,1.0,6.80529300567108,4.30178326474623,6.80529308319092,-0.00840331241488457,4.30178308486938,210.174995422363,519.48681640625,71.387,12.0,0.166666666666667,0.0,0.90824830532074,14.0050954818726,3.0,0.365148365497589,4.168,0.185395404696465,0.103802911937237,0.179206877946854
-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%29,0.0544331036508083,118.11,,11.9989995956421,0.0411126278340816,0.672999978065491,10.5155555555556,0.0515597760677338,0.0,0.0492051392793655,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.301262348890305,2.34319519996643,194.08199596405,382.982269287109,42.4868,10.0,0.133333333333333,0.0,1.12200844287872,16.0170707702637,5.0,0.365148365497589,1.4666,0.321975260972977,0.335358798503876,0.435857951641083
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,52.04,0.0388473011553288,11.9935512542725,0.0606510154902935,-0.167999997735023,6.125,0.0277777779847383,0.0,0.0320750139653683,0.0,2.52,1.48760330578512,2.51999998092651,0.007046930026263,1.48760330677032,100.079998016357,275.081848144531,35.2668,6.0,0.0,0.0,0.471404522657394,14.0092792510986,2.0,0.0,0.851,0.0833333358168602,0.0639757141470909,0.16666667163372
-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%2C1-5H3,0.0,30.74,3.21900773048401,11.8500003814697,0.0351010300219059,4.98299980163574,22.2908093278464,0.0641500279307365,0.0,0.0320750139653683,1.0,10.518626734843,5.51770095793419,10.518627166748,0.00131367926951498,5.51770114898682,322.257991790771,588.305419921875,108.5327,12.0,0.333333333333333,2.0,1.86007499694824,15.9959268569946,2.0,0.0,3.2375,0.20412415266037,0.258716732263565,0.102062076330185
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,76.75,1.01190066337585,11.9963998794556,0.0480007752776146,0.92900002002716,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,-0.0836131647229195,4.48000001907349,134.073997497559,258.850708007812,37.6945,0.0,0.444444444444444,1.0,0.90824830532074,15.9982604980469,5.0,1.0,1.1186,0.0,0.253991484642029,0.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.039283711463213,30.21,,11.9939661026001,,1.057000041008,5.14285714285714,0.0226804614067078,0.0,0.00925925932824612,0.0,2.34375,1.18518518518519,2.34375,0.13036136329174,1.1851851940155,92.0529975891113,,24.0955,5.0,0.142857142857143,0.0,0.20412415266037,16.0007247924805,2.0,0.0,1.0921,0.102062076330185,0.203258097171783,0.102062076330185
-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%29,0.0,71.01,1.2157154083252,11.9962062835693,0.0410231575369835,-0.565999984741211,17.0526315789474,0.0277777779847383,0.0,0.0320644564926624,1.0,9.03125,5.87755102040816,9.03125,0.148728415369987,5.87755107879639,287.06099319458,442.120269775391,78.3026,6.0,0.421052631578947,5.0,1.10649311542511,34.9698524475098,3.0,0.0,-0.1265,0.0833333358168602,0.295597225427628,0.107038088142872
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,17.07,0.993221521377563,11.8999996185303,0.0240851305425167,1.98199999332428,8.1,0.0360843911767006,0.0,0.122984565794468,0.0,2.56,2.28571428571429,2.55999994277954,0.0151210743933916,2.28571438789368,124.097996711731,305.713958740234,41.779,0.0,0.0,2.0,1.78445708751678,15.9949169158936,1.0,0.0,2.3218,0.0589255653321743,0.155949324369431,0.235702261328697
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0,176.11,2.9657461643219,11.9989995956421,0.028481749817729,2.15599989891052,24.638671875,0.0629317909479141,2.0,0.171208724379539,0.0,9.0944,5.50676378772112,9.09440040588379,-0.113961592316628,5.50676393508911,432.34999370575,923.857360839844,106.4566,17.0,0.125,0.0,4.49929523468018,31.9735279083252,9.0,0.0,5.8558,0.168957859277725,0.317825496196747,0.491633713245392
-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%29,0.0729166641831398,80.26,1.3337299823761,11.9985370635986,0.0449371449649334,1.2849999666214,15.39,0.54183828830719,0.0,1.89923989772797,0.0,4.01388888888889,1.36979785969084,4.01388883590698,-0.171507894992828,1.36979782581329,384.812990188599,329.476196289062,68.704,0.0,0.1,0.0,3.01980042457581,34.9739608764648,4.0,0.0,0.5641,0.588782012462616,0.267359584569931,2.0444324016571
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,76.75,0.680380821228027,11.996319770813,0.0331656634807587,2.33899998664856,12.0,0.0,1.0,0.0,1.0,7.63888888888889,6.25,7.63888883590698,-0.0830141082406044,6.25,158.095996856689,352.129852294922,46.9985,0.0,0.636363636363636,5.0,0.5,15.9982614517212,5.0,1.0,2.0429,0.0,0.253991901874542,0.0
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,133.03,0.980789124965668,11.996319770813,0.0422940589487553,-3.08800005912781,15.0,0.0,2.0,0.0,1.0,8.18685121107266,6.9757785467128,8.18685150146484,-0.0804552808403969,6.97577857971191,204.100996017456,341.302398681641,52.2264,0.0,0.5,3.0,1.04044008255005,15.9992923736572,7.0,1.41421353816986,-2.3458,0.0,0.295271992683411,0.0
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,32.67,1.01175475120544,,0.0289455521851778,1.06299996376038,11.484375,0.0439152084290981,1.0,0.100574560463428,0.0,4.10763888888889,1.96875,4.10763883590698,0.00809386279433966,1.96875,188.144995689392,443.642608642578,59.2462,6.0,0.0625,0.0,1.67619574069977,,3.0,1.0,3.4349,0.122617043554783,,0.297409504652023
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,26.02,0.00693851942196488,11.8500003814697,0.0483482964336872,1.67700004577637,7.63888888888889,0.0518340393900871,0.0,0.0737416818737984,0.0,3.1640625,1.6,3.1640625,-0.000175877154106274,1.60000002384186,134.116996765137,346.363311767578,48.3604,11.0,0.0,0.0,0.622008442878723,14.0030794143677,1.0,0.0,2.422,0.151374712586403,0.123880438506603,0.282117545604706
-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,0.0628882050514221,76.26,4.36565060226712e-05,11.9884147644043,0.0399310328066349,2.58500003814697,12.0554016620499,0.104837149381638,1.0,0.120751820504665,0.0,4.93827160493827,2.29072315558802,4.93827152252197,0.150061786174774,2.29072308540344,222.138995170593,416.168304443359,61.716,15.0,0.105263157894737,0.0,1.10549890995026,15.9969272613525,3.0,0.577350258827209,3.0257,0.411054402589798,0.27791365981102,0.671273171901703
-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%2C1-5H3,0.0833333358168602,29.54,3.50814747810364,11.8999996185303,0.0235660206526518,4.80000019073486,35.3107638888889,0.399425983428955,0.0,0.893241763114929,1.0,15.48,7.84765625,15.4799995422363,0.133353546261787,7.84765625,585.339984893799,1275.22436523438,186.725,6.0,0.291666666666667,15.0,3.69371318817139,34.969856262207,3.0,0.0,10.4663,0.47696790099144,0.262490808963776,1.06582605838776
-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%29,0.0,163.25,1.51257157325745,11.9962921142578,0.056425679475069,-3.41100001335144,18.0,0.0,2.0,0.0,1.0,8.99173553719008,5.68047337278106,8.99173545837402,-0.0366232059895992,5.68047332763672,250.101994514465,250.015655517578,58.58,0.0,0.470588235294118,1.0,1.25867366790771,16.0016536712646,10.0,1.41421353816986,-2.8439,0.0,0.236468508839607,0.0
-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%2C1-2H3,0.0294627826660872,46.15,1.8584668636322,11.8900003433228,0.0312488134950399,3.28099989891052,20.3136,0.0548540242016315,0.0,0.0733043998479843,0.0,12.3688888888889,7.42439737034332,12.3688888549805,0.398305952548981,7.42439746856689,308.203991889954,809.144348144531,92.762,6.0,0.52,11.0,0.666666686534882,15.9989385604858,5.0,0.0,3.7177,0.222222223877907,0.15946426987648,0.312285453081131
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.111803397536278,32.67,0.459589034318924,11.8999996185303,0.0266413781791925,0.46000000834465,5.14285714285714,0.0500000007450581,1.0,0.020412415266037,1.0,2.34375,1.18518518518519,2.34375,-0.0246056914329529,1.1851851940155,92.0569982528687,325.267242431641,24.3822,0.0,0.142857142857143,4.0,0.20412415266037,15.9949169158936,3.0,1.0,0.7015,0.102062076330185,0.097747191786766,0.102062076330185
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,41.9,0.585537910461426,11.9969358444214,0.0330044999718666,0.564999997615814,6.125,0.0456435456871986,1.0,0.020412415266037,1.0,3.11111111111111,1.8,3.11111116409302,0.0417371280491352,1.79999995231628,108.055997848511,290.378967285156,25.4672,0.0,0.125,4.0,0.20412415266037,15.9977855682373,4.0,1.0,0.6331,0.102062076330185,0.0981993824243546,0.0721687823534012
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,32.67,0.89955061674118,11.8999996185303,0.0260013211518526,4.59000015258789,13.0666666666667,0.0,1.0,0.0,1.0,9.2421875,6.9757785467128,9.2421875,-0.0211942940950394,6.97577857971191,188.144995689392,466.399749755859,61.3182,0.0,0.0666666666666667,12.0,0.20412415266037,15.9949188232422,3.0,1.0,3.8223,0.0,0.097393698990345,0.0
-InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.0,81.65,1.04505252838135,11.9974756240845,0.0154005419462919,4.00699996948242,16.84375,0.0,1.0,0.0,1.0,7.26643598615917,4.11032990805841,7.43801641464233,0.00148752145469189,12.25,294.179993629456,471.264282226562,70.2988,16.0,0.208333333333333,6.0,3.32544445991516,19.0038166046143,7.0,1.0,0.735799999999999,0.0,0.410350888967514,0.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.0340206921100616,127.43,,11.9989995956421,0.0511392243206501,2.30399990081787,12.0714285714286,0.0348563715815544,1.0,0.0299908090382814,0.0,5.77777777777778,4.38781163434903,5.77777767181396,0.24694661796093,4.3878116607666,192.089996337891,411.273712158203,48.6152,5.0,0.285714285714286,0.0,1.11237239837646,16.0169982910156,5.0,0.365148365497589,1.1273,0.151374712586403,0.278227478265762,0.243120849132538
-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%2C1-2H3,0.0,52.98,1.38647937774658,11.9989995956421,0.0297937579452991,1.36800003051758,14.409972299169,0.0654083490371704,1.0,0.114277958869934,2.0,6.43786982248521,3.32179930795848,6.43787002563477,0.0449223928153515,3.32179927825928,230.161994934082,439.200347900391,64.4639,6.0,0.157894736842105,2.0,1.145756483078,16.0168743133545,5.0,1.0,1.7786,0.157617628574371,0.23428700864315,0.241395398974419
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,0.0,162.81,1.03647553920746,11.8900003433228,0.0266701802611351,3.35999989509583,18.3402646502836,0.0,0.0,0.0,0.0,8.203125,5.55149744338934,11.1111106872559,-0.310027956962585,9.67901229858398,296.157994270325,500.948913574219,77.1466,11.0,0.173913043478261,9.0,0.926776707172394,30.973762512207,8.0,0.0,2.7788,0.0,0.453915268182755,0.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,52.04,0.0095461243763566,11.9985237121582,0.0397206619381905,1.55599999427795,12.4567474048443,0.0481125228106976,0.0,0.106388509273529,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.0187403708696365,2.83111119270325,243.05199432373,433.977935791016,70.7228,12.0,0.0588235294117647,0.0,1.27614235877991,34.970157623291,2.0,0.0,3.8248,0.136082768440247,0.136612713336945,0.350732952356339
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,45.82,0.0923402160406113,11.9989995956421,0.0244629736989737,3.21700000762939,8.1,0.0277777779847383,0.0,0.0402003787457943,0.0,3.40828402366864,2.28571428571429,3.40828394889832,-0.0142387691885233,2.28571438789368,130.081996917725,389.209075927734,40.001,6.0,0.1,0.0,0.788675129413605,16.0168704986572,0.0,0.0,2.4264,0.0833333358168602,0.175347775220871,0.131445854902267
-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%2918,0.941946685314178,0.0,1.77192211151123,11.9985313415527,0.00365295610390604,6.35799980163574,14.3520710059172,4.06130933761597,0.0,13.5892601013184,0.0,2.33333333333333,0.478710002519526,2.33333325386047,-0.694082379341125,0.478709995746613,545.545986175537,494.913940429688,97.546,0.0,0.0,0.0,5.0,34.9799118041992,0.0,0.0,6.223,3.5625,0.228884190320969,11.3125
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,75.02,1.03013515472412,11.988395690918,0.0372889302670956,0.381000012159348,13.4320987654321,0.0414556711912155,0.0,0.0965318158268929,1.0,5.32544378698225,2.56,5.32544374465942,-0.407505929470062,2.55999994277954,220.142994880676,337.94091796875,61.431,11.0,0.111111111111111,2.0,1.3893735408783,15.9969272613525,5.0,0.5,0.0883,0.113402299582958,0.27084031701088,0.314383894205093
-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%29,0.113077633082867,138.14,,11.9989995956421,,0.989000022411346,11.484375,0.111281804740429,0.0,0.119003258645535,0.0,4.88842975206612,2.57142857142857,4.88842964172363,0.155019819736481,2.57142853736877,220.168997764587,,56.4481,10.0,0.1875,0.0,1.03745746612549,31.9720726013184,5.0,0.338061690330505,2.1201,0.287457466125488,0.277917504310608,0.499262422323227
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,26.3,0.210810273885727,11.789999961853,0.0377846173942089,0.955999970436096,7.0,0.0,0.0,0.0,0.0,4.16666666666667,3.84,4.16666650772095,-0.0217447988688946,3.83999991416931,92.0529975891113,245.697937011719,26.83,0.0,0.5,1.0,0.288675129413605,15.9959173202515,2.0,0.0,0.7355,0.0,0.285360097885132,0.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,4.44,0.875451147556305,11.9985771179199,0.0286842081695795,1.59300005435944,8.0,0.0,0.0,0.0,1.0,5.14285714285714,5.0,5.14285707473755,0.141528129577637,5.0,144.96799659729,429.329681396484,40.1947,0.0,0.571428571428571,4.0,0.288675129413605,34.9701538085938,0.0,0.0,-0.0213,0.0,0.105477936565876,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,73.13,0.646276533603668,11.9989995956421,0.0671634078025818,-1.692999958992,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,0.0912355184555054,4.5,124.054997444153,235.665115356445,31.5396,0.0,0.625,4.0,0.20412415266037,16.0169315338135,5.0,1.0,-1.0456,0.0,0.17384572327137,0.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,301.45,3.14962458610535,11.9961042404175,0.0344424545764923,1.73099994659424,50.0,0.0,0.0,0.0,0.0,27.5625,24.1229672532858,27.5625,0.176066890358925,24.1229667663574,662.365983009338,728.848327636719,170.6585,0.0,0.63265306122449,14.0,4.36735963821411,16.0093593597412,15.0,0.0,-3.49139999999999,0.0,0.283436745405197,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,73.13,0.82126659154892,11.9989995956421,0.0482224375009537,-1.04100000858307,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,0.0156038934364915,5.28925609588623,148.076996803284,299.289733886719,40.6576,0.0,0.6,3.0,0.492799282073975,16.0169315338135,5.0,1.0,-0.491,0.0,0.17403319478035,0.0
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.0721687823534012,43.37,1.62883746623993,11.8999996185303,0.0308657139539719,3.77500009536743,17.4156378600823,0.327493518590927,0.0,0.699958086013794,0.0,6.02055164954029,2.64412070759625,6.02055168151855,0.00770367262884974,2.64412069320679,300.2279920578,526.335510253906,92.264,0.0,0.0740740740740741,8.0,2.71815133094788,15.9969301223755,3.0,0.0,4.45,0.428855359554291,0.258329272270203,0.957115232944489
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,18.46,,11.9985237121582,,4.15999984741211,13.005,0.0520833320915699,0.0,0.152568072080612,0.0,4.83555555555556,2.4,4.83555555343628,-0.067031167447567,2.40000009536743,317.94199180603,,73.072,12.0,0.0,0.0,1.60947573184967,34.9720077514648,2.0,0.0,6.1982,0.16666667163372,0.168600007891655,0.536491930484772
-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%2C17H2,0.0,60.16,0.142907023429871,11.9988346099854,0.0327612943947315,1.80400002002716,13.9591836734694,0.0614449754357338,0.0,0.17352993786335,0.0,5.080078125,2.08601177003169,5.080078125,-0.0514332093298435,2.08601188659668,373.966993331909,460.073425292969,79.5614,12.0,0.0,0.0,1.54314255714417,78.91943359375,3.0,0.0,3.5692,0.16573129594326,0.197130918502808,0.453905135393143
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,84.81,5.37415401069552e-09,11.9985370635986,0.0650400593876839,-0.27700001001358,6.125,0.0166666675359011,0.0,0.0298142395913601,0.0,2.52,1.8,2.51999998092651,-0.108617559075356,1.79999995231628,124.123999595642,209.230728149414,30.9488,6.0,0.0,0.0,0.577350258827209,31.972677230835,4.0,0.0,0.4709,0.0833333358168602,0.22392526268959,0.16666667163372
-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%29,0.0,155.41,1.47523522377014,11.9962682723999,0.0594947524368763,-1.57200002670288,18.05,0.0261891391128302,2.0,0.0653670728206635,1.0,8.44444444444444,4.49632653061224,8.44444465637207,0.164539396762848,4.4963264465332,297.565993309021,333.381561279297,67.052,0.0,0.3,3.0,1.32572078704834,34.9688529968262,10.0,1.41421353816986,-2.0775,0.0453609228134155,0.236936092376709,0.200232788920403
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,17.07,0.104618564248085,11.9886989593506,0.0439439825713634,1.5110000371933,7.0,0.0,0.0,0.0,0.0,6.0,6.0,6.0,-0.0030517578125,6.0,88.0649976730347,327.736358642578,30.018,0.0,0.333333333333333,0.0,0.0,16.0059242248535,1.0,0.0,1.3176,0.0,0.22660993039608,0.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,56.46,0.578554928302765,11.9989995956421,0.0289584454149008,-0.0560000017285347,7.0,0.0,1.0,0.0,1.0,4.16666666666667,2.66666666666667,4.16666650772095,-0.0777772441506386,2.66666674613953,94.0529985427856,200.114807128906,23.788,0.0,0.333333333333333,1.0,0.20412415266037,16.0168170928955,4.0,1.0,0.47078,0.0,0.232184827327728,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,32.67,0.690733969211578,11.9989995956421,0.0237661246210337,0.148000001907349,6.0,0.0,1.0,0.0,1.0,3.2,3.0,3.20000004768372,-0.0252580642700195,3.0,80.0459985733032,288.270172119141,24.099,0.0,0.4,1.0,0.288675129413605,16.0168151855469,3.0,1.0,0.6195,0.0,0.173511236906052,0.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.231455028057098,49.36,0.982467472553253,11.9885129928589,0.0414521731436253,2.25799989700317,14.409972299169,0.363080412149429,0.0,0.332137167453766,0.0,4.83555555555556,2.96296296296296,4.83555555343628,0.15294186770916,3.32179927825928,275.045992851257,517.322570800781,68.6375,6.0,0.210526315789474,1.0,2.87827062606812,34.9698524475098,3.0,0.0,2.2551,0.534517824649811,0.361884593963623,0.611966192722321
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0255155190825462,39.16,0.00592213636264205,11.8500003814697,0.0460417680442333,1.21399998664856,9.2421875,0.110759600996971,0.0,0.144879311323166,0.0,3.53875236294896,1.546875,3.53875231742859,-0.0224783755838871,1.546875,174.13799571991,376.611907958984,58.1324,15.0,0.0,0.0,0.894173979759216,15.9949178695679,2.0,0.0,3.1682,0.37359693646431,0.135666489601135,0.648104131221771
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,49.06,0.269899636507034,11.9989995956421,0.024427680298686,0.0769999995827675,6.0,0.0,0.0,0.0,1.0,2.22222222222222,3.0,2.22222232818604,-0.0542560070753098,3.0,84.0339984893799,273.42138671875,22.849,0.0,0.2,0.0,0.666666686534882,16.0168704986572,1.0,0.0,0.2629,0.0,0.2341438382864,0.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0,63.97,1.59195244312286,11.9985160827637,0.0369315817952156,2.3840000629425,19.047619047619,0.0277777779847383,0.0,0.0252291187644005,0.0,9.20918367346939,7.705112960761,9.20918369293213,0.0938657894730568,7.70511293411255,311.680994033813,631.25732421875,86.1335,6.0,0.428571428571429,3.0,2.29183745384216,34.9693794250488,4.0,0.0,4.4678,0.0833333358168602,0.305258810520172,0.100592233240604
-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%2C1-3H3,0.0,26.56,2.24575328826904,11.9883184432983,0.039161179214716,0.94599997997284,16.3718820861678,0.0569202154874802,0.0,0.0284601077437401,1.0,7.85204081632653,4.49632653061224,7.85204076766968,0.245501697063446,4.4963264465332,248.199994087219,518.588134765625,82.8967,12.0,0.285714285714286,2.0,1.3896895647049,15.9949197769165,2.0,0.16666667163372,1.5062,0.20412415266037,0.132808655500412,0.102062076330185
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,82.33,0.861954987049103,11.9886980056763,0.0370120257139206,-0.623000025749207,12.0,0.0,2.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.0458924546837807,5.32544374465942,162.083996772766,283.298950195312,43.7868,0.0,0.454545454545455,2.0,0.810617208480835,16.0061435699463,6.0,1.41421353816986,0.4927,0.0,0.236933574080467,0.0
-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%2B1,0.0304290316998959,95.27,1.19040632247925,11.8500003814697,0.0574995838105679,0.681999981403351,13.4320987654321,0.0887164399027824,0.0,0.0786565616726875,1.0,6.25,3.72889417360285,6.25,-0.00092504604253918,3.72889423370361,222.138995170593,310.464050292969,60.1683,11.0,0.222222222222222,2.0,1.15082406997681,15.9969272613525,6.0,1.0,1.5889,0.334369868040085,0.194254517555237,0.334931492805481
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,9.86016296996603e-17,11.998706817627,0.0294340029358864,1.98599994182587,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0043382914736867,4.0,94.9279975891113,323.579528808594,19.482,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.0,1.3824,0.0,0.128251567482948,0.0
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.0,137.41,2.45280766487122,11.9989995956421,0.0414487607777119,2.68099999427795,38.2360630526721,0.143186122179031,0.0,0.163336232304573,1.0,17.4798273597298,10.5217391304348,17.4798278808594,0.0136310057714581,10.5217390060425,632.548988342285,1017.04296875,182.3212,24.0,0.215686274509804,4.0,4.70675182342529,31.9735298156738,7.0,0.0,8.2844,0.435395419597626,0.315372914075851,0.452560126781464
-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%29,0.0,238.2,3.0171205997467,11.9989995956421,0.0470031797885895,-1.82099997997284,28.0193905817175,0.0907095670700073,1.0,0.17900425195694,0.0,10.285,6.02770083102493,10.2849998474121,-0.154966369271278,6.02770090103149,524.424993515015,586.128356933594,119.2899,17.0,0.131578947368421,0.0,5.54823064804077,31.9743843078613,12.0,0.0,4.1754,0.252291202545166,0.31914010643959,0.527537286281586
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,51.38,1.08157813549042,11.9985513687134,0.0398747213184834,0.834999978542328,12.0714285714286,0.0433229357004166,0.0,0.0699819251894951,1.0,5.77777777777778,3.27272727272727,5.77777767181396,-0.114247798919678,3.27272725105286,245.968996047974,409.435241699219,56.9714,0.0,0.357142857142857,7.0,0.946923434734344,34.970157623291,4.0,0.5,1.8219,0.0721687823534012,0.328908264636993,0.174230858683586
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0294627826660872,18.46,0.56286609172821,11.8500003814697,0.0498832836747169,2.47099995613098,8.59171597633136,0.0580769516527653,0.0,0.0647992268204689,0.0,3.80622837370242,1.8595041322314,3.80622839927673,0.0111519182100892,1.85950410366058,152.107995986938,385.074554443359,46.466,6.0,0.153846153846154,2.0,0.537457466125488,15.9959192276001,2.0,0.0,2.1438,0.234708055853844,0.206222757697105,0.310301214456558
-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%2C3-6H2,0.0,115.1,0.57002317905426,11.9989995956421,0.06575046479702,-0.857999980449677,15.39,0.0,1.0,0.0,1.0,7.1358024691358,3.98615916955017,4.83950614929199,-0.0194794684648514,3.55555558204651,256.132994651794,201.80290222168,61.4452,5.0,0.25,2.0,0.5,16.0169315338135,6.0,1.0,0.6506,0.0,0.233517661690712,0.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,26.02,0.100783206522465,11.9935121536255,0.0422722026705742,0.716000020503998,6.125,0.0277777779847383,0.0,0.0438152849674225,0.0,2.52,1.48760330578512,2.51999998092651,-0.00265463534742594,1.48760330677032,98.0839977264404,292.395690917969,35.5914,6.0,0.0,0.0,0.471404522657394,14.0090999603271,1.0,0.0,1.5772,0.0833333358168602,0.0497513934969902,0.16666667163372
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0912870913743973,52.9,0.626950204372406,11.8999996185303,0.0417916476726532,-0.569999992847443,6.125,0.0816496610641479,1.0,0.0349240861833096,1.0,2.52,1.48760330578512,2.51999998092651,-0.0157069284468889,1.48760330677032,108.055997848511,266.733947753906,25.772,0.0,0.125,3.0,0.492799282073975,15.9959182739258,4.0,1.0,-0.3277,0.201184466481209,0.160603642463684,0.16666667163372
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,93.36,0.948954224586487,11.9989995956421,0.0494470410048962,-1.90499997138977,12.0,0.0,1.0,0.0,1.0,6.50887573964497,6.25,6.50887584686279,0.0700886100530624,6.25,164.075996398926,260.245849609375,42.1414,0.0,0.545454545454545,3.0,0.901047587394714,16.0169982910156,6.0,1.0,-1.2962,0.0,0.17390438914299,0.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.0441941730678082,32.59,0.520842969417572,11.8500003814697,0.0407920219004154,2.59800004959106,12.0554016620499,0.153896108269691,1.0,0.218667790293694,0.0,4.93827160493827,2.41975308641975,4.93827152252197,0.00584734976291656,2.419753074646,210.170994758606,444.389251708984,70.0818,12.0,0.0526315789473684,1.0,1.21787130832672,15.9949188232422,2.0,0.0,3.8657,0.37359693646431,0.137473955750465,0.628175258636475
-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%2C1H3,0.0,52.6,1.74015581607819,11.8500003814697,0.0351836234331131,3.38800001144409,19.3263888888889,0.0598527938127518,0.0,0.050458237528801,0.0,10.78,6.42804967129291,10.7799997329712,-0.0427294597029686,6.42804956436157,292.204992294312,586.199768066406,87.194,12.0,0.375,4.0,0.947694182395935,15.9979333877563,4.0,0.0,4.0005,0.185395404696465,0.295319974422455,0.168393835425377
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.4426249563694,11.8500003814697,0.0316998735070229,2.93799996376038,6.125,0.0320750139653683,,0.0226804614067078,,3.11111111111111,1.8,3.11111116409302,-4.63812102680095e-05,1.79999995231628,96.0879974365234,333.645782470703,35.82,6.0,0.125,1.0,0.20412415266037,12.1500825881958,0.0,0.0,2.249,0.102062076330185,0.0900528952479362,0.0721687823534012
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,29.43,0.098200112581253,11.9989995956421,0.0282225497066975,1.07299995422363,7.11111111111111,0.0277777779847383,1.0,0.0402003787457943,0.0,3.2396694214876,1.70414201183432,3.23966932296753,-0.00345851643942297,1.70414197444916,114.082997322083,305.341461181641,36.634,6.0,0.111111111111111,0.0,0.402368932962418,16.0168170928955,2.0,0.0,2.3929,0.0833333358168602,0.130331009626389,0.142258897423744
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0535461343824863,11.789999961853,0.0326462909579277,1.9559999704361,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0,4.0,48.0439987182617,305.127868652344,20.394,0.0,0.333333333333333,0.0,0.0,12.2100191116333,0.0,0.0,1.3584,0.0,0.12646709382534,0.0
-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%2C2-3H3,0.0721687823534012,43.37,1.7546546459198,11.988395690918,0.0326336435973644,3.98399996757507,18.3673469387755,0.368305385112762,0.0,0.773914039134979,0.0,6.55785123966942,2.74934911242604,6.55785131454468,-0.00518210418522358,2.74934911727905,312.238991737366,528.461120605469,95.423,0.0,0.0714285714285714,8.0,2.56876659393311,16.0061473846436,3.0,0.0,4.0633,0.438638031482697,0.333123087882996,1.03485023975372
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,35.25,1.03748369216919,11.8500003814697,0.0433186143636703,1.82599997520447,11.484375,0.0555555559694767,0.0,0.0702150091528893,0.0,5.36507936507936,3.5,5.36507940292358,-0.0063239554874599,3.5,209.5909948349,446.854278564453,62.3804,12.0,0.125,0.0,0.98559856414795,34.9688529968262,2.0,0.0,3.7145,0.16666667163372,0.118355363607407,0.284517794847488
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.578799843788147,11.998706817627,0.0297325942665339,2.81800007820129,7.0,0.0,0.0,0.0,0.0,1.85185185185185,2.66666666666667,1.85185182094574,0.126409858465195,2.66666674613953,151.921995162964,267.288970947266,21.549,0.0,0.166666666666667,0.0,1.65470051765442,34.9701538085938,0.0,0.0,2.3524,0.0,0.429661273956299,0.0
-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%29,0.0441941730678082,29.1,0.702977478504181,11.9974021911621,0.0407183766365051,2.99499988555908,14.9173553719008,0.153896108269691,0.0,0.219937637448311,0.0,5.65289256198347,3.12244897959184,5.65289258956909,0.215412691235542,3.12244892120361,267.164992332458,495.453186035156,69.3687,12.0,0.136363636363636,1.0,2.37977266311646,19.001256942749,2.0,0.0,3.7586,0.37359693646431,0.484786361455917,0.628175258636475
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,45.82,0.223235890269279,11.9999990463257,0.0267611555755138,0.34799998998642,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,58.015998840332,206.345825195312,15.086,0.0,0.0,0.0,0.577350258827209,16.0168685913086,0.0,0.0,0.4161,0.0,0.166402727365494,0.0
-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%2C1-3H3,0.0793816149234772,96.59,4.74612760543823,11.996150970459,0.0522484332323074,2.13199996948242,19.93359375,0.160224080085754,0.0,0.251238137483597,0.0,7.6018325697626,2.92590027700831,7.60183238983154,-0.32501631975174,2.92590022087097,368.211990356445,650.450561523438,98.6928,16.0,0.09375,0.0,1.97248339653015,16.0025634765625,8.0,0.0,3.0236,0.499485075473785,0.203467860817909,1.02427113056183
-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%2C7H2,0.0,45.56,1.22837400436401,11.9884376525879,0.0320383310317993,0.523000001907349,10.5155555555556,0.0893949195742607,1.0,0.0754867568612099,1.0,5.18559556786704,2.5344,5.18559551239014,-0.0514110624790192,2.53439998626709,178.129996299744,421.545562744141,51.1102,6.0,0.133333333333333,4.0,0.469416111707687,15.9949188232422,4.0,1.0,2.2279,0.185395404696465,0.0949622839689255,0.165963649749756
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.00558033771812916,11.8500003814697,0.0512455850839615,1.11899995803833,9.09090909090909,0.0240562614053488,0.0,0.0354054644703865,0.0,3.6,2.21453287197232,3.59999990463257,-0.0120617337524891,2.21453285217285,148.076996803284,340.515838623047,41.3412,6.0,0.0909090909090909,0.0,0.971404492855072,15.996922492981,2.0,0.0,1.4058,0.0680413842201233,0.260217815637589,0.175366476178169
-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%29,0.0,149.03,1.7552809715271,11.9883060455322,0.0562010183930397,0.386000007390976,22.68,0.0766792371869087,1.0,0.0830052196979523,0.0,10.3469387755102,6.49750096116878,10.3469390869141,-0.258172333240509,6.49750089645386,384.287993431091,462.120513916016,100.5129,12.0,0.2,0.0,2.51230525970459,31.9720726013184,9.0,0.0,1.5463,0.253436774015427,0.294418752193451,0.32819864153862
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,27.96,0.219117417931557,11.8500003814697,0.0340815372765064,0.5,9.09090909090909,0.0320750139653683,2.0,0.0143443830311298,1.0,4.79289940828402,3.78698224852071,4.79289960861206,-0.0525638051331043,3.78698229789734,138.108997344971,426.927673339844,44.645,6.0,0.181818181818182,0.0,0.61237245798111,14.0050859451294,3.0,1.41421353816986,2.2469,0.102062076330185,0.103595890104771,0.0721687823534012
-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,0.0,131.36,,11.9884796142578,,0.0280000008642673,16.84375,0.0618999414145947,0.0,0.11434417963028,0.0,6.48148148148148,3.16534777176177,6.48148155212402,-0.146527543663979,3.16534781455994,292.157992362976,,76.244,17.0,0.0416666666666667,0.0,1.96120929718018,16.0068874359131,7.0,0.0,1.988,0.168957859277725,0.256984502077103,0.533011436462402
-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%2920,0.941946685314178,17.07,1.66711366176605,11.9985313415527,0.0128073124215007,3.7260000705719,13.44,3.82886695861816,0.0,11.9094018936157,0.0,2.22222222222222,0.45,2.22222232818604,-0.709297060966492,0.449999988079071,490.638987541199,470.344207763672,88.116,0.0,0.0,0.0,4.49102544784546,34.9779205322266,1.0,0.0,4.6182,3.57286286354065,0.227750346064568,10.947527885437
-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%2C1H3,0.0,87.28,0.295293778181076,,0.0305842217057943,6.9210000038147,17.8112,0.0726673752069473,1.0,0.118647456169128,0.0,7.92,4.15879017013232,7.92000007629395,-0.0303812120109797,4.15879011154175,294.204993247986,514.002380371094,90.6437,12.0,0.12,0.0,1.59929239749908,,3.0,0.577350258827209,3.8385,0.206930264830589,,0.435882389545441
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.0,49.36,1.11678957939148,11.9961862564087,0.0406854413449764,2.58999991416931,16.0555555555556,0.0240562614053488,0.0,0.0579334497451782,0.0,6.9632,5.26748971193416,6.96320009231567,0.010251346975565,5.26748991012573,228.161993980408,462.134063720703,70.1195,6.0,0.333333333333333,3.0,2.03019595146179,15.9987077713013,3.0,0.0,2.2385,0.0680413842201233,0.284284740686417,0.184195280075073
-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%2C15H2,0.0,60.16,0.149883106350899,11.8500003814697,0.0424547903239727,0.298000007867813,12.0554016620499,0.0674590393900871,0.0,0.114565081894398,0.0,4.59183673469388,1.96,4.59183692932129,0.00671388627961278,1.96000003814697,214.158994674683,376.082946777344,64.1614,12.0,0.0,0.0,1.21790635585785,15.9959230422974,3.0,0.0,2.0442,0.188411757349968,0.195505529642105,0.421664476394653
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,0.227910950779915,11.8500003814697,0.027949308976531,3.25799989700317,7.11111111111111,0.0240562614053488,,0.0721687823534012,,2.72222222222222,1.70414201183432,2.72222232818604,-0.00050750479567796,1.70414197444916,108.098997116089,335.285125732422,40.653,6.0,0.0,0.0,0.760079681873322,12.1500968933105,0.0,0.0,2.6118,0.0680413842201233,0.0986799597740173,0.20412415266037
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.0,85.49,1.2831289768219,11.9985628128052,0.0372983366250992,0.168999999761581,13.0,0.0,2.0,0.0,1.0,7.40816326530612,6.12244897959184,7.40816307067871,-0.0110470522195101,6.12244892120361,197.536995887756,301.627044677734,49.8326,0.0,0.5,3.0,0.810617208480835,34.9693794250488,6.0,1.41421353816986,0.5034,0.0,0.236433953046799,0.0
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,0.0510310381650925,110.38,1.17681121826172,11.9961776733398,0.0722543895244598,0.753000020980835,15.5232,0.20584724843502,0.0,0.373236387968063,0.0,5.25,2.25921521997622,5.25,0.176053449511528,2.25921511650085,288.169992446899,256.508728027344,75.535,12.0,0.0,2.0,2.37328267097473,16.0007972717285,6.0,0.0,1.3205,0.410886287689209,0.13341398537159,1.04570031166077
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.395960748195648,11.9989070892334,0.0196399986743927,1.73599994182587,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,103.925998687744,221.862640380859,19.468,0.0,0.0,1.0,0.0,78.9185180664062,0.0,0.0,1.4012,0.0,0.0830138474702835,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,68.2,0.626948177814484,11.8999996185303,0.0437921099364758,1.3289999961853,15.0588235294118,0.102062076330185,0.0,0.0456435456871986,0.0,7.43801652892562,5.0176,2.34375,-0.00100534723605961,1.5,224.130994796753,259.636047363281,61.788,6.0,0.352941176470588,5.0,0.288675129413605,15.9949159622192,6.0,0.0,2.5858,0.102062076330185,0.0621933601796627,0.102062076330185
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0680413842201233,13.14,0.28740856051445,11.9969358444214,0.0432119369506836,0.757000029087067,3.2,0.0,0.0,0.0,0.0,1.44,0.64,1.44000005722046,0.0,0.639999985694885,64.0429983139038,245.597381591797,18.708,5.0,0.0,2.0,0.0,15.9974174499512,1.0,0.0,1.2796,0.0,0.0796170309185982,0.0
-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%29,0.0294627826660872,80.59,1.3678195476532,11.8500003814697,0.0425956025719643,1.74300003051758,13.9591836734694,0.0843168050050735,0.0,0.150603219866753,0.0,5.41311134235172,2.3801652892562,5.41311120986938,-0.372177600860596,2.38016533851624,250.144993782043,414.411407470703,65.022,11.0,0.0952380952380952,2.0,1.43403172492981,15.9989337921143,6.0,0.0,0.113599999999999,0.267583131790161,0.274925321340561,0.465643167495728
-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%29,0.0,90.38,0.681352257728577,11.994402885437,0.0512962974607944,1.38499999046326,12.4567474048443,0.0737416818737984,2.0,0.0778678804636002,0.0,6.07438016528926,3.76923076923077,6.07438039779663,-0.0144907310605049,3.76923084259033,202.155996322632,485.051177978516,61.6778,12.0,0.117647058823529,2.0,0.89516818523407,14.0094022750854,4.0,0.0,2.4918,0.170103460550308,0.112328507006168,0.256364077329636
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0559016987681389,63.19,0.276456505060196,11.9985771179199,0.040359053760767,0.122000001370907,4.16666666666667,0.0750000029802322,1.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,-0.00447946460917592,0.979591846466064,96.1140003204346,250.952117919922,23.9281,0.0,0.0,2.0,0.288675129413605,31.972677230835,3.0,0.0,-0.3602,0.144337564706802,0.174878552556038,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,96.98,0.872966587543488,11.9989995956421,0.0804210901260376,-0.5,10.0,0.0,1.0,0.0,1.0,5.76,4.48,5.76000022888184,-0.111065544188023,4.48000001907349,138.061997413635,213.940505981445,34.5593,0.0,0.555555555555556,3.0,0.5,16.0169315338135,6.0,1.0,-0.155,0.0,0.233444109559059,0.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,0.0,0.84108716249466,11.9985771179199,0.0168527290225029,4.05600023269653,10.0,0.0,0.0,0.0,0.0,4.0,3.11111111111111,4.0,0.000172497937455773,3.11111116409302,237.319993972778,398.754821777344,48.991,0.0,0.111111111111111,0.0,1.05156683921814,34.9729766845703,0.0,0.0,4.581,0.0,0.212491437792778,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.13329990208149,11.9989995956421,0.0511014051735401,1.54799997806549,9.09090909090909,0.0240562614053488,,0.0354054644703865,,3.6,2.21453287197232,3.59999990463257,-0.0702929496765137,2.21453285217285,148.076996803284,285.321624755859,41.3412,6.0,0.0909090909090909,0.0,0.993793487548828,16.0169315338135,2.0,0.0,1.4058,0.0680413842201233,0.190449684858322,0.175366476178169
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,56.46,0.182765811681747,11.9989995956421,0.0355829559266567,-0.479000002145767,6.0,0.0,1.0,0.0,1.0,3.2,3.0,3.20000004768372,-0.091814711689949,3.0,82.0419988632202,166.812118530273,19.171,0.0,0.2,0.0,0.288675129413605,16.0168151855469,4.0,1.0,0.0806800000000001,0.0,0.231914266943932,0.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,54.4,0.968329966068268,11.9936571121216,0.0351126082241535,1.06099998950958,7.0,0.0,1.0,0.0,1.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0897039845585823,2.66666674613953,108.125,313.390197753906,36.032,0.0,0.166666666666667,0.0,0.569035589694977,31.9720706939697,3.0,0.5,0.4636,0.0,0.134554773569107,0.0
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.102062076330185,135.33,1.29928171634674,11.9989995956421,0.0484900325536728,2.60400009155273,16.84375,0.150389090180397,1.0,0.188246607780457,0.0,7.71349862258953,3.92561983471074,7.71349859237671,0.042565830051899,3.92561984062195,304.245995521545,542.199523925781,85.7445,16.0,0.166666666666667,3.0,1.30274939537048,31.9720726013184,4.0,0.536342144012451,2.6158,0.274971663951874,0.209645688533783,0.528555750846863
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,54.57,1.90407705307007,11.8900003433228,0.0235626623034477,3.35999989509583,17.0,0.0,0.0,0.0,0.0,11.1111111111111,9.679012345679,11.1111106872559,-0.310027956962585,9.67901229858398,239.10199546814,704.228759765625,70.1865,0.0,0.75,9.0,0.926776707172394,30.973762512207,4.0,0.0,4.5446,0.0,0.453915268182755,0.0
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.0,45.56,1.49744975566864,11.8500003814697,0.0361070483922958,1.53699994087219,16.84375,0.0741894543170929,1.0,0.0870464593172073,1.0,8.203125,4.30839002267574,8.203125,-0.0160179641097784,4.30839014053345,274.217993736267,580.254211425781,91.311,17.0,0.166666666666667,0.0,1.07590913772583,15.9949207305908,4.0,0.63245552778244,4.5228,0.234708055853844,0.103269316256046,0.358413755893707
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.485618025064468,11.998706817627,0.0349056795239449,2.40000009536743,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.0759299248456955,5.33333349227905,116.468996047974,246.666397094727,16.775,0.0,0.2,1.0,1.56066012382507,34.9693794250488,0.0,0.0,1.7875,0.0,0.407668083906174,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,45.82,5.27523695836862e-07,11.8500003814697,0.0315356403589249,2.89400005340576,7.11111111111111,0.0320750139653683,,0.0143443830311298,,3.2396694214876,2.0,3.23966932296753,-0.0120759401470423,2.0,118.070997238159,329.852386474609,35.264,6.0,0.111111111111111,0.0,0.5,15.9959182739258,0.0,0.0,2.118,0.102062076330185,0.248806267976761,0.0589255653321743
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.0,77.3,1.06377172470093,11.8500003814697,0.0491941906511784,0.814999997615814,14.0625,0.0240562614053488,0.0,0.0354054644703865,0.0,5.55765595463138,5.26446280991736,5.55765581130981,0.0604919455945492,5.26446294784546,206.135994911194,323.889984130859,63.4108,6.0,0.25,1.0,2.54037928581238,15.9969253540039,3.0,0.0,0.4931,0.0680413842201233,0.182741731405258,0.175366476178169
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.125,113.7,0.534026443958282,11.9989995956421,0.0506347939372063,0.790000021457672,7.11111111111111,0.118401698768139,0.0,0.0735943987965584,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.0702171847224236,1.70414197444916,142.118999481201,315.630828857422,33.3464,5.0,0.111111111111111,1.0,0.788675129413605,31.9720706939697,2.0,0.333333343267441,0.9871,0.185892507433891,0.179632470011711,0.20412415266037
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,41.9,0.573095798492432,11.8999996185303,0.035612590610981,-0.446000009775162,6.125,0.0456435456871986,1.0,0.020412415266037,1.0,3.11111111111111,1.8,3.11111116409302,0.0658413767814636,1.79999995231628,108.055997848511,285.720336914062,25.9672,0.0,0.125,4.0,0.20412415266037,15.9959182739258,4.0,1.0,-0.0621,0.102062076330185,0.154758095741272,0.0721687823534012
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0510310381650925,13.14,0.186137229204178,11.8500003814697,0.035451665520668,1.067999958992,5.76,0.0867033451795578,,0.0820131227374077,,2.31952662721893,0.996539792387543,2.31952667236328,0.00477154599502683,0.996539771556854,112.086997032166,366.625335693359,36.214,10.0,0.0,2.0,0.333333343267441,15.9949169158936,1.0,0.0,2.4328,0.25,0.115795120596886,0.294627815485001
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,32.67,0.465378612279892,11.9937324523926,0.056438323110342,-0.755999982357025,9.0,0.0,0.0,0.0,0.0,6.125,4.5,4.0,0.0695609524846077,4.0,116.078997612,285.799072265625,37.95,0.0,0.625,2.0,0.0,15.9949159622192,3.0,0.0,1.7898,0.0,0.0591981932520866,0.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,6.48,2.12705254554749,11.9933195114136,0.0320114493370056,4.94899988174438,15.39,0.0555555559694767,0.0,0.0641289129853249,2.0,7.1358024691358,4.5,7.13580226898193,0.0100406864657998,4.5,232.200994491577,585.7060546875,84.344,12.0,0.2,1.0,1.40824830532074,14.0092868804932,2.0,0.0,3.4094,0.16666667163372,0.0487739816308022,0.214076176285744
-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%2C6H2,0.0912870913743973,58.13,1.28712046146393,11.9944458007812,0.0319348983466625,0.300999999046326,10.5155555555556,0.13458089530468,1.0,0.137203335762024,1.0,4.68,2.34319526627219,4.67999982833862,-0.0507097020745277,2.34319519996643,182.11799621582,435.538543701172,49.7922,6.0,0.133333333333333,4.0,0.75809121131897,15.995922088623,4.0,0.894427180290222,1.0762,0.234708055853844,0.087752528488636,0.359116762876511
-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%29,0.113077633082867,132.68,,11.9989995956421,,1.51699995994568,12.4567474048443,0.107108667492867,1.0,0.114507332444191,0.0,5.55765595463138,3.02972651605232,5.55765581130981,0.015651723369956,3.02972650527954,234.171997070312,,59.4188,10.0,0.176470588235294,0.0,1.03745746612549,31.9720726013184,5.0,0.338061690330505,3.0523,0.287457466125488,0.277933925390244,0.474854648113251
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,9.23,0.368333488702774,11.998706817627,0.038648247718811,0.426999986171722,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,-0.0217280369251966,4.0,75.4739980697632,210.427276611328,17.729,0.0,0.333333333333333,1.0,0.0,34.9693794250488,1.0,0.0,0.8291,0.0,0.183878690004349,0.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,66.81,0.668365597724915,11.9989995956421,0.0256362520158291,-0.981000006198883,11.0,0.0,1.0,0.0,1.0,5.625,6.4,5.625,0.0788701996207237,6.40000009536743,148.076996803284,292.823364257812,38.73,0.0,0.5,2.0,1.0206207036972,16.0169315338135,5.0,1.0,0.1478,0.0,0.174220487475395,0.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,40.13,0.505135118961334,11.998706817627,0.0521081425249577,0.570999979972839,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.100744463503361,3.0,126.925996780396,152.189483642578,21.1875,0.0,0.2,0.0,0.666666686534882,34.9701538085938,2.0,0.0,-0.46,0.0,0.304435521364212,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0294627826660872,18.46,0.493244141340256,11.8500003814697,0.0422663278877735,2.64800000190735,8.59171597633136,0.0580769516527653,0.0,0.0647992268204689,0.0,3.80622837370242,1.8595041322314,3.80622839927673,0.00869257375597954,1.85950410366058,152.107995986938,392.678375244141,46.56,6.0,0.153846153846154,3.0,0.537457466125488,15.9959192276001,2.0,0.0,2.3678,0.234708055853844,0.206126391887665,0.310301214456558
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,61.27,0.191691190004349,11.9935121536255,0.0608456023037434,0.0719999969005585,8.1,0.0240562614053488,0.0,0.0375987067818642,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.0269944109022617,1.99111115932465,128.089997291565,320.871856689453,41.8188,6.0,0.1,0.0,0.6910440325737,15.9949178695679,3.0,0.0,0.8596,0.0680413842201233,0.0930308029055595,0.184195280075073
-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%2C16-17H2,0.0,52.04,1.20208752155304,11.9985208511353,0.0443307347595692,1.65600001811981,13.4320987654321,0.0481125228106976,0.0,0.116352938115597,0.0,5.76,3.48444444444444,5.76000022888184,0.0321035832166672,3.48444437980652,255.062994003296,476.159790039062,74.5348,12.0,0.111111111111111,1.0,1.35105729103088,34.970157623291,2.0,0.0,3.7486,0.136082768440247,0.136348307132721,0.368390560150146
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,76.75,0.768993437290192,11.9963998794556,0.0346117354929447,1.20099997520447,10.0,0.0,1.0,0.0,1.0,5.76,4.48,5.76000022888184,-0.083014041185379,4.48000001907349,134.073997497559,277.451629638672,37.7645,0.0,0.555555555555556,3.0,0.5,15.9982604980469,5.0,1.0,1.2627,0.0,0.25398251414299,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,35.25,0.158723950386047,11.8500003814697,0.0445498377084732,0.745000004768372,8.1,0.0240562614053488,0.0,0.0477660782635212,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.00743920495733619,1.99111115932465,126.093997001648,370.041320800781,42.1434,6.0,0.1,0.0,0.675528645515442,15.9949169158936,2.0,0.0,1.5858,0.0680413842201233,0.121193401515484,0.184195280075073
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,35.53,1.05497360229492,11.8500003814697,0.0257137361913919,2.39499998092651,14.0625,0.0277777779847383,0.0,0.0428372696042061,0.0,6.07438016528926,4.42361111111111,6.07438039779663,0.168839812278748,4.42361116409302,227.581994056702,598.225646972656,62.792,6.0,0.3125,1.0,1.74740028381348,34.9688529968262,3.0,0.0,3.0605,0.0833333358168602,0.293838292360306,0.142258897423744
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,32.67,0.88291472196579,11.9989995956421,0.0235267356038094,3.56299996376038,13.0,0.0,1.0,0.0,1.0,10.0833333333333,8.33333333333333,10.0833330154419,-0.0211942940950394,8.33333301544189,164.122996330261,455.310607910156,56.418,0.0,0.75,8.0,0.20412415266037,16.0168170928955,3.0,1.0,3.3502,0.0,0.173766374588013,0.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,52.04,0.015774417668581,11.8500003814697,0.0519517660140991,0.409000009298325,7.11111111111111,0.0240562614053488,0.0,0.0550550147891045,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.00374627718701959,1.70414197444916,135.532997131348,316.246185302734,40.2768,6.0,0.0,0.0,0.760079681873322,34.9688529968262,2.0,0.0,1.5044,0.0680413842201233,0.160536900162697,0.20412415266037
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,40.46,0.0923058465123177,11.8500003814697,0.0519113466143608,1.47500002384186,7.11111111111111,0.0240562614053488,0.0,0.0455728359520435,0.0,2.72222222222222,1.70414201183432,2.72222232818604,0.0323517434298992,1.70414197444916,116.074996948242,206.639663696289,34.5086,6.0,0.0,0.0,0.760079681873322,15.9959182739258,2.0,0.0,1.4062,0.0680413842201233,0.200962215662003,0.20412415266037
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,69.67,,11.9966878890991,,-0.741999983787537,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.193221598863602,3.0,102.992999076843,,21.6245,0.0,0.4,0.0,0.288675129413605,30.973762512207,3.0,0.0,0.9366,0.0,0.425083577632904,0.0
-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%29,0.0279508493840694,57.46,0.347699671983719,11.8500003814697,0.0479791983962059,2.82200002670288,12.0554016620499,0.121272623538971,0.0,0.122438780963421,1.0,4.93827160493827,2.29072315558802,4.93827152252197,-0.0433683693408966,2.29072308540344,212.17099571228,371.238647460938,66.3554,16.0,0.0526315789473684,0.0,1.06423509120941,14.0061006546021,3.0,0.81649661064148,2.0479,0.438349395990372,0.157773166894913,0.597037613391876
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,52.9,0.640678346157074,11.9989995956421,0.0446624085307121,-0.368999987840652,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,0.0263093709945679,4.5,120.066997528076,289.431488037109,34.6508,0.0,0.625,3.0,0.20412415266037,16.0168704986572,4.0,1.0,0.1481,0.0,0.173993423581123,0.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,12.53,0.333488494157791,11.9970207214355,0.0363871417939663,0.270000010728836,2.25,0.0,0.0,0.0,0.0,0.48,0.16,0.479999989271164,0.0,0.444444447755814,52.0319986343384,186.350967407227,15.414,0.0,0.0,1.0,0.288675129413605,15.9974164962769,1.0,0.0,0.4051,0.0,0.0949969589710236,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,103.57,1.52106511592865,11.9989995956421,0.0435290448367596,-2.04999995231628,12.0,0.0,1.0,0.0,0.0,6.50887573964497,6.25,6.50887584686279,0.0928576365113258,6.25,164.075996398926,442.489105224609,42.283,0.0,0.545454545454545,2.0,0.879652798175812,16.0169982910156,5.0,0.0,-2.4155,0.0,0.214266538619995,0.0
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0,65.79,1.02272188663483,11.9989995956421,0.0381892435252666,-0.563000023365021,13.0666666666667,0.0248451996594667,1.0,0.0143443830311298,1.0,7.30246913580247,5.04,7.30246925354004,-0.0698045045137405,5.03999996185303,194.128995895386,437.878265380859,56.8558,6.0,0.4,3.0,0.6910440325737,16.0168743133545,5.0,0.755928933620453,1.5084,0.102062076330185,0.173620998859406,0.0589255653321743
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,66.24,7.12661574198137e-09,11.9886379241943,0.0846425294876099,-0.90200001001358,6.125,0.0166666675359011,0.0,0.01490711979568,0.0,2.52,1.8,2.51999998092651,-0.158524662256241,1.79999995231628,108.055997848511,120.973403930664,25.3616,6.0,0.0,0.0,0.577350258827209,15.9959182739258,4.0,0.0,-0.1122,0.0833333358168602,0.312512814998627,0.16666667163372
-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%29,0.0748455226421356,107.15,0.503284275531769,11.9962682723999,0.043050155043602,2.05599999427795,13.4320987654321,0.112196035683155,2.0,0.0852115377783775,1.0,5.76,3.48444444444444,5.76000022888184,0.213913664221764,3.48444437980652,228.122995376587,383.190185546875,56.3272,5.0,0.166666666666667,1.0,1.39516818523407,15.9992933273315,5.0,1.33748066425323,1.0365,0.411866188049316,0.278264135122299,0.523541152477264
-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%2C1H3,0.0,13.67,1.97889578342438,11.8500003814697,0.0360332168638706,3.43700003623962,17.3553719008264,0.0641500279307365,0.0,0.0357750318944454,1.0,9.9039780521262,6.328125,9.90397834777832,0.203186631202698,6.328125,281.656992912292,546.049499511719,90.2287,12.0,0.363636363636364,4.0,0.810617208480835,34.9688529968262,1.0,0.0,2.7778,0.20412415266037,0.0910941958427429,0.144337564706802
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,24.72,0.00716269668191671,11.8500003814697,0.0400858521461487,2.79999995231628,10.5155555555556,0.0641500279307365,2.0,0.0286887660622597,0.0,5.77777777777778,3.59183673469388,5.77777767181396,-0.00281815812923014,3.59183669090271,172.14599609375,434.946258544922,57.06,12.0,0.133333333333333,0.0,0.40824830532074,14.0040864944458,2.0,0.0,4.102,0.20412415266037,0.103722363710403,0.144337564706802
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.0,0.0,1.18664932250977,11.9985237121582,0.0177547316998243,4.84800004959106,14.409972299169,0.0416666679084301,0.0,0.162570014595985,0.0,5.55102040816327,2.65927977839335,5.55102062225342,0.019843515008688,2.65927982330322,356.849990844727,501.810150146484,81.938,12.0,0.0526315789473684,0.0,1.51337039470673,34.9739570617676,0.0,0.0,7.274,0.111111111938953,0.150863498449326,0.397483348846436
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.413771331310272,11.9985990524292,0.0326782763004303,1.94000005722046,6.0,0.0,0.0,0.0,0.0,5.0,5.33333333333333,5.0,0.0264205373823643,5.33333349227905,118.949996948242,386.349609375,30.58,0.0,0.4,2.0,0.0,34.9701538085938,0.0,0.0,2.0202,0.0,0.110591277480125,0.0
-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%29,0.0416666679084301,55.43,1.12879943847656,11.8999996185303,0.0495998375117779,1.24699997901917,11.1111111111111,0.151780605316162,0.0,0.310428500175476,0.0,4.03292181069959,1.67521367521368,4.03292179107666,-0.0591857060790062,1.67521369457245,198.163995742798,450.542449951172,65.4841,15.0,0.0,0.0,1.21379792690277,14.0050935745239,1.0,0.0,2.7455,0.33052721619606,0.0992720574140549,0.722711324691772
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,118.92,0.0638981759548187,11.9947319030762,0.0907414108514786,1.6710000038147,7.11111111111111,0.015625,0.0,0.0234375,0.0,2.72222222222222,2.0,2.72222232818604,-0.228743344545364,2.0,120.074998855591,186.250961303711,27.0582,6.0,0.0,0.0,0.866025388240814,14.0099649429321,3.0,0.0,-1.8906,0.0680413842201233,0.183416426181793,0.20412415266037
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,7.54822759851947e-10,11.9989070892334,0.0267200320959091,1.72500002384186,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,103.925998687744,227.379013061523,19.124,0.0,0.0,0.0,0.0,78.9185180664062,0.0,0.0,1.5248,0.0,0.0745517313480377,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,3.47518680499093e-10,11.998706817627,0.0303369630128145,1.54900002479553,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,59.4749984741211,221.852035522461,16.05,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.0,1.3687,0.0,0.0834903791546822,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,2.61154387004581e-09,11.8500003814697,0.0392755679786205,2.08200001716614,4.16666666666667,0.0370370373129845,,0.0,,2.22222222222222,1.33333333333333,2.22222232818604,0.0,1.33333337306976,72.0659980773926,281.622711181641,26.442,6.0,0.0,0.0,0.0,12.1500539779663,0.0,0.0,1.6866,0.125,0.0882962495088577,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.173800349235535,26.3,1.02827954292297,11.9887399673462,0.0489888489246368,0.354999989271164,5.14285714285714,0.131094351410866,0.0,0.0294627826660872,0.0,1.2396694214876,0.666666666666667,1.23966944217682,-0.0572047531604767,0.666666686534882,92.0529975891113,198.523590087891,24.74,0.0,0.0,1.0,1.2546010017395,16.0060234069824,2.0,0.0,0.5694,0.433012694120407,0.34212663769722,0.144337564706802
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,73.13,0.98827624320984,11.9989995956421,0.0498506836593151,-1.23300004005432,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0811028182506561,5.53086423873901,136.065997123718,250.193649291992,36.1346,0.0,0.555555555555556,3.0,0.61237245798111,16.0169315338135,5.0,1.0,-0.6571,0.0,0.173864006996155,0.0
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.0,40.46,,11.9932918548584,,3.75,17.4156378600823,0.0768057405948639,0.0,0.170689880847931,1.0,6.31065759637188,2.82333333333333,6.3106575012207,-0.232138082385063,2.82333326339722,302.223992347717,,96.988,16.0,0.037037037037037,0.0,2.55581068992615,15.9969310760498,4.0,0.0,3.8845,0.224656850099564,0.154548421502113,0.607585906982422
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,44.08,0.174712151288986,11.9966878890991,0.0555683076381683,0.32600000500679,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,54.0279989242554,163.740005493164,16.0295,0.0,0.0,0.0,0.577350258827209,15.9979419708252,2.0,0.0,0.5416,0.0,0.153052613139153,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,2.39395490098104e-08,11.9985628128052,0.013631041161716,4.27799987792969,10.0833333333333,0.015625,0.0,0.106302507221699,0.0,3.39506172839506,1.5625,3.3950617313385,-0.0473261401057243,1.5625,284.783992767334,384.243408203125,56.502,6.0,0.0,0.0,1.15470051765442,34.9739570617676,0.0,0.0,5.607,0.0370370373129845,0.167216703295708,0.222222223877907
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,1.97357907794071e-09,11.9985628128052,0.0286854058504105,1.97000002861023,6.125,0.0277777779847383,0.0,0.0629940778017044,0.0,2.52,1.8,2.51999998092651,-0.00136178592219949,1.79999995231628,142.971996307373,349.296936035156,36.462,6.0,0.0,0.0,0.577350258827209,34.9701538085938,0.0,0.0,2.9934,0.0833333358168602,0.120973698794842,0.16666667163372
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,1.21216148230019e-10,11.9978256225586,0.0881241708993912,1.182000041008,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.111502200365067,3.0,100.013996124268,202.449340820312,11.458,0.0,0.0,0.0,0.666666686534882,19.0020332336426,0.0,0.0,1.991,0.0,0.357081592082977,0.0
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0,26.3,1.64899051189423,11.8900003433228,0.0359596572816372,6.89799976348877,22.0416666666667,0.0441941730678082,0.0,0.158098042011261,0.0,10.87109375,8.79238754325259,10.87109375,-0.0149074355140328,8.79238796234131,296.239992141724,660.289611816406,102.759,0.0,0.291666666666667,4.0,2.38962864875793,15.9959259033203,2.0,0.0,6.0811,0.0589255653321743,0.258701413869858,0.218443363904953
-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%2C1-2H3,0.0,40.46,1.66789269447327,11.8500003814697,0.03434794023633,4.05200004577637,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,0.0,7.85204081632653,4.25,7.85204076766968,-0.00503200432285666,4.25,248.195993423462,668.426879882812,83.6096,12.0,0.19047619047619,2.0,1.18284916877747,15.9959239959717,2.0,0.0,4.8286,0.16666667163372,0.108995750546455,0.262891709804535
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0294627826660872,46.53,0.500427305698395,11.9985771179199,0.040636207908392,0.917999982833862,9.09090909090909,0.0756222903728485,0.0,0.106373578310013,0.0,3.1640625,1.6,3.1640625,-0.34016889333725,1.60000002384186,214.410994529724,224.47346496582,40.4718,0.0,0.0909090909090909,0.0,1.10829901695251,34.9710578918457,3.0,0.0,1.1582,0.281063169240952,0.313847154378891,0.462506860494614
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,49.74,0.952025532722473,11.8500003814697,0.0292291045188904,0.777999997138977,10.0833333333333,0.0320750139653683,1.0,0.0160375069826841,1.0,4.88888888888889,2.77777777777778,4.88888883590698,-0.0894711911678314,2.77777767181396,156.099996566772,364.356231689453,44.3305,6.0,0.25,0.0,0.594819009304047,15.9959211349487,4.0,1.0,1.44,0.102062076330185,0.255537241697311,0.0589255653321743
-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%2C1-2H3,0.0,52.04,0.592006385326385,11.8500003814697,0.0418046899139881,1.18599998950958,12.4567474048443,0.0481125228106976,0.0,0.0999465584754944,0.0,5.10416666666667,2.83111111111111,5.10416650772095,-0.00530712259933352,2.83111119270325,196.167995452881,458.761749267578,70.1768,12.0,0.0588235294117647,0.0,1.27614235877991,14.0040884017944,2.0,0.0,3.1348,0.136082768440247,0.109306521713734,0.350732952356339
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0340206921100616,84.74,,11.9989995956421,,2.51799988746643,12.4567474048443,0.0466586165130138,0.0,0.071328766644001,0.0,5.10416666666667,3.02972651605232,5.10416650772095,0.265766769647598,3.02972650527954,210.127995491028,,58.03,11.0,0.117647058823529,0.0,1.41068363189697,16.0169334411621,3.0,0.400000005960464,2.7848,0.20412415266037,0.277969419956207,0.446958005428314
-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%2C1-6H3,0.127240225672722,106.73,2.421719789505,11.9961462020874,0.0341244488954544,0.513999998569489,25.2622222222222,0.225366085767746,0.0,0.301487296819687,1.0,10.08,5.25777777777778,10.0799999237061,-0.0712261125445366,5.25777769088745,378.230990409851,546.23291015625,104.7925,0.0,0.333333333333333,4.0,3.27943897247314,16.0016689300537,7.0,0.0,1.1109,0.383276641368866,0.299705773591995,0.594116032123566
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,60.63,1.01492536067963,11.9985437393188,0.0234984718263149,2.74499988555908,12.0,0.0,0.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.0232883598655462,5.32544374465942,209.681999206543,430.564300537109,62.97,0.0,0.545454545454545,3.0,0.810617208480835,34.9693794250488,3.0,0.0,3.0988,0.0,0.104249462485313,0.0
-InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,62.63,1.12127494812012,11.9989995956421,0.0319624543190002,-0.542999982833862,13.0666666666667,0.0248451996594667,1.0,0.0124225998297334,1.0,7.30246913580247,5.04,7.30246925354004,-0.0802186280488968,5.03999996185303,194.128995895386,514.912170410156,56.2265,6.0,0.4,3.0,0.6910440325737,16.0168743133545,5.0,0.755928933620453,1.6577,0.102062076330185,0.173576682806015,0.0589255653321743
-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%2C8-9H2,0.071288488805294,114.53,,11.9989995956421,,1.02499997615814,17.8112,0.138733416795731,1.0,0.113020822405815,2.0,8.39273356401384,4.98866213151927,8.39273357391357,0.475537300109863,4.9886622428894,308.164993286133,,75.8811,5.0,0.2,6.0,1.51474142074585,16.0171546936035,6.0,1.02598559856415,1.2879,0.485744595527649,0.360451966524124,0.586881160736084
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.055970698595047,11.8500003814697,0.0353855267167091,2.93700003623962,6.125,0.0320750139653683,0.0,0.0185185186564922,0.0,3.11111111111111,1.8,3.11111116409302,0.0,1.79999995231628,96.0879974365234,362.872436523438,36.533,6.0,0.125,0.0,0.20412415266037,12.1500825881958,0.0,0.0,2.3296,0.102062076330185,0.0922131165862083,0.0721687823534012
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,63.19,0.446955680847168,11.8900003433228,0.031409852206707,1.17799997329712,8.0,0.0,1.0,0.0,0.0,5.14285714285714,5.0,5.14285707473755,-0.0414497964084148,5.0,120.135999679565,376.469268798828,40.6387,0.0,0.428571428571429,2.0,0.288675129413605,31.9720706939697,3.0,0.0,0.9016,0.0,0.132672294974327,0.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,76.75,0.87097680568695,11.9965486526489,0.0458922423422337,0.273999989032745,8.0,0.0,1.0,0.0,1.0,3.9375,2.8125,3.9375,-0.0823924243450165,2.8125,110.051998138428,253.710479736328,28.5305,0.0,0.428571428571429,1.0,0.5,15.9982604980469,5.0,1.0,0.4825,0.0,0.253964155912399,0.0
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.0360843911767006,87.08,0.98320895433426,11.9989995956421,0.0461142808198929,-0.702000021934509,14.9173553719008,0.105281695723534,0.0,0.139730125665665,0.0,6.40582726326743,3.12244897959184,6.40582704544067,-0.0616745948791504,3.12244892120361,274.239995956421,437.195648193359,78.3442,16.0,0.136363636363636,0.0,1.30274939537048,31.97483253479,4.0,0.0,3.2366,0.343013048171997,0.157524526119232,0.538794755935669
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,52.9,0.716687858104706,11.9989995956421,0.0434174202382565,-0.625999987125397,8.0,0.0,1.0,0.0,1.0,5.14285714285714,5.0,5.14285707473755,-0.0688305199146271,5.0,108.055997848511,292.545104980469,30.1278,0.0,0.571428571428571,3.0,0.288675129413605,16.0168704986572,4.0,1.0,-0.018,0.0,0.173539713025093,0.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,57.81,1.28895843029022,11.8999996185303,0.0452269017696381,-1.04700005054474,10.0833333333333,0.0456435456871986,0.0,0.0306339431554079,1.0,4.296875,2.25,4.296875,-0.214201137423515,2.25,181.042997360229,316.812774658203,41.7967,0.0,0.25,4.0,0.946923434734344,30.973762512207,5.0,0.0,0.6574,0.102062076330185,0.390082091093063,0.0510310381650925
-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%29,0.113077633082867,144.71,,11.9989995956421,0.0358944348990917,2.51999998092651,13.4320987654321,0.111281804740429,1.0,0.113859154284,0.0,6.25,3.48444444444444,6.25,0.266496360301971,3.48444437980652,248.178997039795,357.782409667969,63.3815,10.0,0.222222222222222,0.0,1.03745746612549,31.9720726013184,6.0,0.458566069602966,2.7477,0.287457466125488,0.277929544448853,0.474854648113251
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.0,65.34,0.184589877724648,11.9962682723999,0.0579005293548107,1.57599997520447,11.0769230769231,0.0277777779847383,0.0,0.0252291187644005,0.0,5.671875,4.1522491349481,5.671875,-0.00546349631622434,4.15224933624268,168.110996246338,306.513519287109,51.5892,6.0,0.307692307692308,1.0,0.81649661064148,15.9982614517212,4.0,0.0,1.99,0.0833333358168602,0.232839614152908,0.117851130664349
-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%2C1-3H3,0.0867033451795578,93.06,1.81983470916748,11.9961252212524,0.0305023100227118,2.48300004005432,23.7283950617284,0.384256362915039,0.0,0.926156997680664,0.0,8.29369797859691,3.22222222222222,8.29369831085205,0.0683135539293289,3.22222232818604,408.279989242554,674.353149414062,117.4836,0.0,0.138888888888889,8.0,3.29683494567871,16.0008125305176,6.0,0.0,3.1069,0.605919063091278,0.193178728222847,1.60370373725891
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0,49.36,1.67150115966797,11.9884157180786,0.0384433791041374,4.16200017929077,17.8112,0.106586590409279,0.0,0.147498190402985,0.0,7.48611111111111,4.15879017013232,7.48611116409302,0.148508116602898,4.15879011154175,288.216992378235,493.437042236328,88.0655,12.0,0.16,3.0,2.14877486228943,16.0061473846436,3.0,0.0,3.0621,0.234708055853844,0.361901521682739,0.349584937095642
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,77.34,0.768560945987701,11.8500003814697,0.0495934709906578,0.731000006198883,11.484375,0.0555555559694767,0.0,0.100116394460201,0.0,5.36507936507936,3.5,5.36507940292358,-0.00263429433107376,3.5,204.212997436523,445.544952392578,65.8318,12.0,0.125,0.0,0.98559856414795,31.9720726013184,3.0,0.0,3.0022,0.16666667163372,0.105317510664463,0.284517794847488
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0294627826660872,38.69,0.8536576628685,11.8500003814697,0.0576347075402737,0.847000002861023,9.55102040816327,0.0580769516527653,0.0,0.061677772551775,0.0,4.02216066481994,1.92,4.02216053009033,0.0217187218368053,1.91999995708466,168.106995582581,336.140319824219,47.7218,6.0,0.142857142857143,1.0,0.735702276229858,15.996922492981,3.0,0.0,1.6347,0.234708055853844,0.207053765654564,0.301472395658493
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,12.89,1.38433886576195e-09,11.8500003814697,0.0394014231860638,-0.0410000011324883,4.16666666666667,0.0286887660622597,0.0,0.0,0.0,2.22222222222222,1.33333333333333,2.22222232818604,0.00331744039431214,1.33333337306976,74.0619983673096,291.095306396484,24.237,6.0,0.0,0.0,0.0,14.0030765533447,1.0,0.0,1.0816,0.125,0.145878687500954,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,45.82,0.184220835566521,11.8900003433228,0.0262950044125319,3.00600004196167,8.1,0.0277777779847383,0.0,0.0402003787457943,0.0,3.40828402366864,1.99111111111111,3.40828394889832,-0.00380472932010889,1.99111115932465,130.081996917725,317.913970947266,40.001,6.0,0.1,0.0,0.705118358135223,15.9959192276001,0.0,0.0,2.4264,0.0833333358168602,0.16107976436615,0.131445854902267
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.628560483455658,11.9998188018799,0.0105100683867931,3.08800005912781,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,251.722997665405,240.12043762207,30.569,0.0,0.0,0.0,0.577350258827209,78.9204025268555,0.0,0.0,2.4547,0.0,0.243977874517441,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.125156536698341,51.75,0.606747031211853,11.9970207214355,0.0484242029488087,-0.78600001335144,5.14285714285714,0.102189891040325,0.0,0.0208594240248203,0.0,1.5,1.18518518518519,1.5,-0.0864193812012672,1.1851851940155,116.096999168396,270.287078857422,24.4,0.0,0.0,3.0,1.20710682868958,31.9720706939697,3.0,0.0,0.8173,0.25,0.267782419919968,0.125
-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%29,0.0,80.59,0.203523576259613,11.8500003814697,0.0715005472302437,0.888000011444092,11.0769230769231,0.0240562614053488,0.0,0.0354054644703865,0.0,5.0242214532872,3.7037037037037,5.02422142028809,0.0268169119954109,3.70370364189148,172.094995498657,174.863311767578,44.4991,6.0,0.153846153846154,0.0,1.08377695083618,15.9979238510132,4.0,0.0,-0.1391,0.0680413842201233,0.283392518758774,0.184195280075073
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,68.54,0.570628762245178,11.9989995956421,0.0388854183256626,-0.377999991178513,9.09090909090909,0.0277777779847383,0.0,0.0518641658127308,0.0,3.1640625,2.21453287197232,3.1640625,0.00722408667206764,2.21453285217285,162.148998260498,252.593017578125,42.5964,6.0,0.0909090909090909,0.0,1.71957874298096,31.9748306274414,3.0,0.0,1.7232,0.0833333358168602,0.322031021118164,0.125
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,41.46,0.00014905072748661,11.8500003814697,0.0324571207165718,1.54799997806549,11.484375,0.0598527938127518,1.0,0.0423489958047867,0.0,5.915,3.5,5.91499996185303,-0.00537424627691507,3.5,188.144995689392,450.202301025391,61.6217,12.0,0.1875,0.0,0.61237245798111,15.9949188232422,2.0,0.0,3.8281,0.185395404696465,0.107915632426739,0.19001992046833
-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%29,0.0527046285569668,83.08,1.67461180686951,11.9989995956421,0.045834481716156,0.00999999977648258,12.0714285714286,0.102627165615559,2.0,0.119389027357101,2.0,5.18559556786704,2.5344,5.18559551239014,-0.01543696410954,2.53439998626709,186.109996795654,325.636871337891,52.4958,5.0,0.214285714285714,1.0,0.95430064201355,16.0168743133545,7.0,2.49804949760437,0.4721,0.207336157560349,0.174828320741653,0.332864671945572
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.400551557540894,11.9989070892334,0.0230293441563845,2.41599988937378,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0165898129343987,4.0,183.829998016357,314.330444335938,27.588,0.0,0.333333333333333,2.0,0.0,78.91943359375,0.0,0.0,1.7762,0.0,0.0982715487480164,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.718979716300964,11.9986352920532,0.0187640897929668,2.37899994850159,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-3.46944695195361e-18,3.0,142.391996383667,279.460510253906,31.081,0.0,0.4,2.0,0.288675129413605,34.9710578918457,0.0,0.0,2.0714,0.0,0.114917285740376,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,21.76,0.354832738637924,11.9967565536499,0.0416921898722649,0.903999984264374,7.63888888888889,0.0561312772333622,0.0,0.0408723466098309,0.0,3.6,1.97530864197531,3.59999990463257,0.081031359732151,2.5,140.096996307373,391.045715332031,41.677,6.0,0.25,2.0,0.40824830532074,15.9977855682373,2.0,0.0,1.4642,0.185395404696465,0.10557546466589,0.19001992046833
-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%29,0.0,84.81,0.438045114278793,11.9984836578369,0.0486375279724598,0.88400000333786,9.09090909090909,0.0144337564706802,0.0,0.0360260978341103,0.0,4.13265306122449,2.84444444444444,4.13265323638916,-0.0777667835354805,2.84444451332092,160.156998634338,345.802276611328,44.9438,6.0,0.181818181818182,2.0,0.78147441148758,31.972677230835,4.0,0.0,1.4234,0.0680413842201233,0.224180117249489,0.184195280075073
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,35.25,0.170238509774208,11.9934787750244,0.0472224876284599,0.955999970436096,8.1,0.0240562614053488,0.0,0.0477660782635212,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.0512384288012981,1.99111115932465,126.093997001648,340.713409423828,42.1434,6.0,0.1,0.0,0.6910440325737,15.9949169158936,2.0,0.0,1.5858,0.0680413842201233,0.0929321274161339,0.184195280075073
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,114.37,0.78548151254654,11.9989995956421,0.0344476774334908,1.25399994850159,12.0,0.0,1.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.135909050703049,5.32544374465942,166.0759973526,345.329467773438,42.8164,0.0,0.545454545454545,2.0,0.810617208480835,16.0169334411621,5.0,2.37841415405273,0.6191,0.0,0.237175405025482,0.0
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,76.75,0.871871709823608,11.9964609146118,0.0438454188406467,0.632000029087067,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.083023726940155,3.55555558204651,122.062997817993,276.975372314453,33.1475,0.0,0.5,2.0,0.5,15.9982604980469,5.0,1.0,0.8726,0.0,0.253977745771408,0.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.040824830532074,26.93,1.39802002906799,11.9934062957764,0.0347478538751602,0.361000001430511,10.5155555555556,0.150803759694099,0.0,0.161230936646461,2.0,4.24489795918367,2.02040816326531,4.24489784240723,0.0758760347962379,2.02040815353394,176.133996009827,383.826232910156,55.747,11.0,0.0666666666666667,1.0,0.941632390022278,15.9949188232422,3.0,0.0,1.4844,0.383125245571136,0.222497880458832,0.494860619306564
-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%29,0.0,119.16,2.40550589561462,11.8900003433228,0.0402016267180443,0.679000020027161,20.3136,0.0535190440714359,2.0,0.141539007425308,0.0,10.2222222222222,6.68244575936884,10.222222328186,-0.0740996673703194,6.68244552612305,347.721994400024,524.569091796875,97.4773,12.0,0.24,4.0,1.58041763305664,34.9688529968262,6.0,0.0,2.9532,0.136082768440247,0.145626917481422,0.348461717367172
-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,0.0,41.46,1.78881430625916,11.8500003814697,0.0479690991342068,2.65599989891052,13.9591836734694,0.080686129629612,1.0,0.0878422856330872,0.0,6.63520408163265,3.36596055514974,6.63520431518555,0.0234450977295637,3.36596059799194,236.188994407654,485.605651855469,77.0847,12.0,0.0952380952380952,0.0,0.878658592700958,15.9949197769165,3.0,0.0,3.0987,0.240950956940651,0.205900654196739,0.352613568305969
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,20.23,0.700008988380432,11.8500003814697,0.045083861798048,1.11899995803833,7.11111111111111,0.0320750139653683,0.0,0.0185185186564922,0.0,3.2396694214876,2.0,3.23966932296753,0.000553774007130414,2.0,112.086997032166,285.856750488281,37.0758,6.0,0.111111111111111,0.0,0.5,15.9949169158936,1.0,0.0,1.7399,0.102062076330185,0.0912720337510109,0.0589255653321743
-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%2C1H3,0.162714943289757,74.97,1.81240737438202,11.8999996185303,0.0400000289082527,0.456000000238419,15.2702331961591,0.263788491487503,0.0,0.357752442359924,0.0,5.5,2.08284023668639,5.5,-0.382040768861771,2.08284020423889,300.180992126465,620.427856445312,79.0695,11.0,0.037037037037037,2.0,1.71298611164093,15.9999399185181,6.0,0.0,2.2765,0.661460280418396,0.277479946613312,1.16455733776093
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.479559868574142,11.9998188018799,0.010586915537715,2.41199994087219,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,162.820997238159,232.009658813477,24.421,0.0,0.0,0.0,0.577350258827209,78.9185180664062,0.0,0.0,2.1425,0.0,0.27433830499649,0.0
-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%29,0.0340206921100616,151.13,,11.9989995956421,,1.74699997901917,12.4567474048443,0.0528985671699047,0.0,0.0679118558764458,0.0,5.10416666666667,3.02972651605232,5.10416650772095,0.115901544690132,3.02972650527954,216.115996360779,,51.1718,11.0,0.117647058823529,0.0,1.41068363189697,16.0169353485107,4.0,0.536342144012451,0.3882,0.20412415266037,0.277953714132309,0.446958005428314
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,45.34,0.62094646692276,11.9965486526489,0.038615595549345,-0.214000001549721,7.0,0.0,0.0,0.0,0.0,2.34375,2.66666666666667,2.34375,-0.152551680803299,2.66666674613953,115.003998756409,229.842819213867,27.5485,0.0,0.333333333333333,0.0,1.20710682868958,30.973762512207,3.0,0.0,1.1021,0.0,0.313103824853897,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.44995790719986,11.9994735717773,0.0110182128846645,2.07399988174438,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,118.369997024536,228.677963256836,21.347,0.0,0.0,0.0,0.577350258827209,34.9710578918457,0.0,0.0,1.9864,0.0,0.286561369895935,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,32.67,0.835575461387634,11.9989995956421,0.0235079638659954,4.48899984359741,14.0,0.0,1.0,0.0,1.0,11.0769230769231,11.0,11.0769233703613,-0.0256960652768612,11.0,176.133996009827,461.254302978516,61.035,0.0,0.769230769230769,9.0,0.288675129413605,16.0168190002441,3.0,1.0,3.7403,0.0,0.173591181635857,0.0
-InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.143905058503151,142.55,2.47824645042419,11.9943437576294,0.0562360621988773,-0.252000004053116,17.4156378600823,0.58327841758728,0.0,0.980404198169708,1.0,5.75,2.07428571428571,5.75,0.0280036497861147,2.19809699058533,316.187993049622,337.981781005859,77.0717,0.0,0.148148148148148,2.0,2.37026929855347,15.9989433288574,8.0,0.333333343267441,-0.7562,1.08718776702881,0.275514304637909,2.27339005470276
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,57.97,0.739670097827911,11.8999996185303,0.027466643601656,0.714999973773956,6.125,0.136930644512177,1.0,0.0612372420728207,1.0,3.11111111111111,1.8,3.11111116409302,0.0120705673471093,1.79999995231628,124.123999595642,323.238494873047,32.4732,0.0,0.125,4.0,0.20412415266037,31.9720706939697,4.0,1.0,0.6545,0.102062076330185,0.121190242469311,0.0721687823534012
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,0.793833434581757,11.9985628128052,0.0111308004707098,3.83400011062622,10.0833333333333,0.0370370373129845,0.0,0.251976311206818,0.0,3.39506172839506,1.5625,3.3950617313385,-0.0746820494532585,1.5625,284.783992767334,377.83935546875,57.846,0.0,0.0,0.0,1.15470051765442,34.9739570617676,0.0,0.0,3.6444,0.0370370373129845,0.146525427699089,0.222222223877907
-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%29,0.0,415.74,2.56788039207458,11.9961042404175,0.0485594645142555,-2.9300000667572,49.4343195266272,0.125863581895828,2.0,0.273863315582275,0.0,19.076893502499,11.0048209366391,19.0768928527832,-0.122197970747948,11.0048208236694,876.667987823486,1072.89929199219,208.9188,24.0,0.169230769230769,0.0,8.67250442504883,31.9750823974609,22.0,0.0,5.7676,0.33791571855545,0.30017551779747,0.897162735462189
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0333333350718021,28.68,0.533839046955109,11.9886379241943,0.041966401040554,0.535000026226044,4.16666666666667,0.0333333350718021,0.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,0.00833440199494362,0.979591846466064,76.0579986572266,265.553253173828,23.3247,5.0,0.0,0.0,0.288675129413605,14.0143480300903,1.0,0.0,0.7181,0.144337564706802,0.189372673630714,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,32.67,0.700910687446594,11.9989995956421,0.0243726875633001,0.570999979972839,7.0,0.0,1.0,0.0,1.0,4.16666666666667,2.66666666666667,4.16666650772095,-0.0203725434839725,2.66666674613953,92.0569982528687,300.897033691406,28.716,0.0,0.5,2.0,0.20412415266037,16.0168151855469,3.0,1.0,1.0096,0.0,0.173698246479034,0.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,4.13544309907365e-10,11.998706817627,0.00851734355092049,3.02600002288818,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.0448405742645264,3.0,165.833995819092,261.145935058594,30.438,0.0,0.0,0.0,0.666666686534882,34.9720077514648,0.0,0.0,3.0682,0.0,0.246189966797829,0.0
-InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,249.09,1.951207280159,11.8500003814697,0.0389901734888554,1.63100004196167,43.575409365125,0.145334750413895,3.0,0.269423484802246,0.0,18.092665067542,10.9936224489796,18.0926647186279,0.0667069405317307,10.9936227798462,756.625988006592,1117.06335449219,197.6645,30.0,0.169491525423729,0.0,6.67361116409302,31.9740791320801,14.0,0.0,9.9246,0.413860529661179,0.302706837654114,0.846838653087616
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,44.76,0.883557975292206,11.9967775344849,0.0346099175512791,1.24000000953674,10.0833333333333,0.0226804614067078,0.0,0.0546201802790165,0.0,4.296875,3.515625,4.296875,-0.252439826726913,3.515625,160.083995819092,364.152740478516,41.265,0.0,0.166666666666667,1.0,1.18972265720367,15.9989643096924,4.0,0.0,1.047,0.0680413842201233,0.260687798261642,0.184195280075073
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,26.02,0.164218932390213,11.8500003814697,0.0383920110762119,1.10800004005432,7.11111111111111,0.0240562614053488,0.0,0.0620014108717442,0.0,2.72222222222222,1.70414201183432,2.72222232818604,0.00116423820145428,1.70414197444916,110.094997406006,308.165588378906,40.3284,6.0,0.0,0.0,0.760079681873322,14.0030784606934,1.0,0.0,1.8856,0.0680413842201233,0.139932289719582,0.20412415266037
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,93.36,0.798176348209381,11.9989995956421,0.057802177965641,-2.36500000953674,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,0.080247737467289,5.28925609588623,152.06499671936,233.405975341797,37.5464,0.0,0.6,4.0,0.492799282073975,16.016996383667,6.0,1.0,-1.6847,0.0,0.173885747790337,0.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,9.23,0.451064944267273,11.998706817627,0.0509390272200108,0.833999991416931,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0687064453959465,4.0,110.926997184753,309.703399658203,22.525,0.0,0.5,2.0,0.0,34.9701538085938,1.0,0.0,1.3956,0.0,0.186238631606102,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,85.49,0.969935059547424,11.9989995956421,0.0503643453121185,-0.633000016212463,11.0,0.0,2.0,0.0,1.0,6.69421487603306,4.44444444444444,6.69421482086182,-0.0670111775398254,4.44444465637207,150.072997093201,253.47200012207,40.1916,0.0,0.5,3.0,0.402368932962418,16.0169315338135,6.0,1.41421353816986,-0.104,0.0,0.236371263861656,0.0
-InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,9.23,1.47851359844208,11.9988374710083,0.0114755108952522,9.27099990844727,19.3263888888889,0.03125,0.0,0.319626659154892,0.0,7.08692476260044,3.25443786982249,7.08692455291748,-0.0133869862183928,3.2544379234314,959.17098903656,683.843688964844,129.958,12.0,0.0833333333333333,0.0,2.19666647911072,78.927360534668,1.0,0.0,11.1039,0.0740740746259689,0.155495092272758,0.422748655080795
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,83.34,0.745256721973419,11.9989995956421,0.0516450852155685,-1.74500000476837,10.0,0.0,1.0,0.0,0.0,7.11111111111111,7.0,7.11111116409302,0.0137762976810336,7.0,136.065997123718,261.287536621094,36.2982,0.0,0.666666666666667,4.0,0.288675129413605,16.0169315338135,4.0,0.0,-1.7748,0.0,0.287198930978775,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,54.57,0.986288189888,11.9985990524292,0.0418074950575829,1.20700001716614,11.0,0.0,0.0,0.0,0.0,4.79289940828402,4.44444444444444,4.79289960861206,-0.253500878810883,4.44444465637207,213.919996261597,355.269653320312,42.4985,0.0,0.4,0.0,1.33502495288849,34.970157623291,4.0,0.0,2.6804,0.0,0.457887351512909,0.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,52.9,0.669114172458649,11.9989995956421,0.0482502207159996,-0.984000027179718,7.0,0.0,1.0,0.0,1.0,4.16666666666667,3.84,4.16666650772095,0.0271127112209797,3.83999991416931,96.0449981689453,248.57926940918,25.5108,0.0,0.5,2.0,0.288675129413605,16.0168704986572,4.0,1.0,-0.4081,0.0,0.173584669828415,0.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.27942281961441,11.9986352920532,0.0289225392043591,2.09899997711182,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0365978591144085,4.0,106.938997268677,314.33740234375,25.713,0.0,0.25,1.0,0.0,34.9701538085938,0.0,0.0,1.9777,0.0,0.087548516690731,0.0
-InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.0,66.43,1.33103132247925,11.9962329864502,0.0434497259557247,1.22800004482269,14.0625,0.0277777779847383,0.0,0.0252291187644005,0.0,6.66666666666667,4.42361111111111,6.66666650772095,0.0099865747615695,4.42361116409302,276.020994186401,303.046508789062,60.028,6.0,0.25,0.0,1.20719146728516,78.9183349609375,4.0,0.0,0.906599999999999,0.0833333358168602,0.304283171892166,0.107038088142872
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,32.67,0.632895112037659,11.9989995956421,0.030296616256237,0.9549999833107,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,-0.0338809154927731,4.5,116.078997612,394.46044921875,37.762,0.0,0.625,2.0,0.20412415266037,16.0168170928955,3.0,1.0,1.3418,0.0,0.174141317605972,0.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,52.9,0.845628023147583,11.9989995956421,0.0404242090880871,-0.523999989032745,8.0,0.0,1.0,0.0,1.0,3.9375,5.0,3.9375,0.0180034972727299,5.0,108.055997848511,291.959228515625,30.1058,0.0,0.428571428571429,1.0,0.696923434734344,16.0168704986572,4.0,1.0,-0.0196,0.0,0.173602670431137,0.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,82.33,0.279268801212311,11.9887866973877,0.0423211492598057,-0.819000005722046,8.1,0.025000000372529,2.0,0.032566886395216,1.0,3.40828402366864,1.99111111111111,3.40828394889832,-0.232845887541771,1.99111115932465,138.061997413635,221.305267333984,27.5492,0.0,0.1,2.0,0.6910440325737,16.0061435699463,6.0,1.41421353816986,-0.1765,0.0680413842201233,0.413053452968597,0.184195280075073
-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%29,0.0,32.34,0.460446149110794,11.8500003814697,0.0343231186270714,0.754000008106232,11.0769230769231,0.0277777779847383,0.0,0.0453859269618988,1.0,5.0242214532872,3.7037037037037,5.02422142028809,-0.0961920469999313,3.70370364189148,187.564995765686,429.988220214844,54.1577,6.0,0.230769230769231,0.0,1.0618349313736,34.9688529968262,3.0,0.5,2.4335,0.0833333358168602,0.278573483228683,0.142258897423744
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.319816172122955,11.9994735717773,0.0378138162195683,1.51900005340576,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,82.9169979095459,271.755065917969,16.573,0.0,0.0,1.0,0.0,34.9701538085938,0.0,0.0,1.4215,0.0,0.185354650020599,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,32.67,0.939741551876068,11.9974756240845,0.0156656056642532,4.00699996948242,17.0,0.0,1.0,0.0,1.0,7.43801652892562,12.25,7.43801641464233,0.00148752145469189,12.25,254.088992118835,482.636840820312,47.946,0.0,0.5625,6.0,3.32544445991516,19.0038166046143,3.0,1.0,3.6548,0.0,0.410350888967514,0.0
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.0,77.32,0.70195335149765,11.9961776733398,0.0668963193893433,5.04400014877319,18.3402646502836,0.0481125228106976,2.0,0.0652146935462952,0.0,9.33333333333333,4.75,9.33333301544189,0.190553590655327,4.75,284.18599319458,380.367248535156,80.545,12.0,0.217391304347826,0.0,1.0,15.9992961883545,6.0,0.0,3.3054,0.136082768440247,0.338548570871353,0.271017521619797
-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%29,0.0453609228134155,144.71,1.00289070606232,11.9962921142578,0.0807278156280518,-1.72200000286102,13.4320987654321,0.115754850208759,0.0,0.145443856716156,1.0,5.32544378698225,2.56,5.32544374465942,-0.234380409121513,2.55999994277954,232.110995292664,286.434814453125,50.5509,6.0,0.111111111111111,2.0,1.34810972213745,16.0,9.0,1.0,-2.9253,0.326092690229416,0.17237862944603,0.601661562919617
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,37.11,1.65968215465546,11.9989995956421,0.0221986621618271,0.517000019550323,9.09090909090909,0.0333333350718021,1.0,0.114907123148441,2.0,3.6,1.97530864197531,3.59999990463257,0.0512915141880512,1.9753086566925,142.096997261047,442.638366699219,40.5781,0.0,0.0909090909090909,2.0,0.867978751659393,16.0168170928955,3.0,1.0,0.7822,0.0555555559694767,0.173829406499863,0.205950379371643
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,45.82,0.614956080913544,11.9989995956421,0.0176333822309971,1.08500003814697,7.0,0.0,0.0,0.0,0.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0162322614341974,2.66666674613953,94.0489978790283,288.591796875,28.915,0.0,0.333333333333333,1.0,0.569035589694977,16.0168704986572,0.0,0.0,1.5848,0.0,0.170593649148941,0.0
-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%2C1H3,0.0288675129413605,40.62,1.30122399330139,11.8500003814697,0.032870389521122,2.36999988555908,17.8112,0.137000188231468,0.0,0.149133294820786,2.0,8.39273356401384,3.81944444444444,8.39273357391357,-0.0513858273625374,3.81944441795349,288.220993041992,559.991455078125,84.4714,12.0,0.2,3.0,1.07653844356537,15.9959259033203,4.0,0.0,3.9178,0.451859205961227,0.234621196985245,0.63146436214447
-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,0.0255155190825462,66.76,1.95732581615448,11.8500003814697,0.0579624436795712,1.61300003528595,17.4156378600823,0.148728296160698,0.0,0.193665519356728,0.0,6.9575,3.02140309155767,6.95749998092651,-0.0209609065204859,3.02140307426453,304.215991973877,425.093383789062,87.9531,18.0,0.0740740740740741,0.0,1.80543994903564,15.9979343414307,4.0,0.0,3.5601,0.492833852767944,0.295191198587418,0.861536383628845
-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%29,0.113077633082867,115.36,,11.9989995956421,,1.76800000667572,13.4320987654321,0.111281804740429,0.0,0.113859154284,1.0,5.76,3.48444444444444,5.76000022888184,0.246934324502945,3.48444437980652,244.190997123718,,65.9477,10.0,0.222222222222222,0.0,1.44570577144623,31.9720726013184,5.0,1.24957597255707,2.723,0.287457466125488,0.277926117181778,0.464041620492935
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.117354027926922,26.3,0.552184760570526,11.9969358444214,0.028713945299387,0.321000009775162,4.16666666666667,0.0340206921100616,0.0,0.0,0.0,1.25,0.75,1.25,-0.0263363141566515,0.75,80.0419979095459,202.759078979492,20.171,0.0,0.0,1.0,0.577350258827209,15.9977836608887,2.0,0.0,0.3218,0.16666667163372,0.281163245439529,0.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,49.74,0.779404997825623,11.9989995956421,0.0312242060899734,-0.0130000002682209,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0163557380437851,5.53086423873901,132.077997207642,333.683532714844,38.246,0.0,0.555555555555556,2.0,0.61237245798111,16.0168724060059,4.0,1.0,0.7448,0.0,0.17405204474926,0.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0733043998479843,116.18,,11.9937677383423,,2.62199997901917,14.409972299169,0.0544982254505157,0.0,0.0521887913346291,0.0,6.43786982248521,3.75,6.43787002563477,0.0113497218117118,3.75,240.129994392395,,64.4645,10.0,0.210526315789474,0.0,1.34020686149597,16.0016937255859,4.0,0.0,3.3799,0.234708055853844,0.27817490696907,0.339345902204514
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,52.9,0.923209249973297,11.9989995956421,0.0376082137227058,0.671000003814697,12.0714285714286,0.0320750139653683,1.0,0.0185185186564922,1.0,5.77777777777778,3.27272727272727,5.77777767181396,0.0253563448786736,3.27272725105286,180.121995925903,431.379119873047,54.4218,6.0,0.285714285714286,0.0,0.787269115447998,16.0168724060059,4.0,1.0,1.7217,0.102062076330185,0.17385445535183,0.0589255653321743
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,91.64,0.252877682447433,11.8900003433228,0.019685348495841,2.68199992179871,11.0769230769231,0.0240562614053488,0.0,0.0455728359520435,0.0,4.48148148148148,2.47933884297521,4.48148155212402,0.00485660415142775,2.47933888435364,176.086996078491,356.922698974609,48.823,6.0,0.153846153846154,0.0,1.13128232955933,15.9979257583618,0.0,0.0,2.8578,0.0680413842201233,0.164609462022781,0.146608799695969
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,26.02,0.00881215929985046,11.8500003814697,0.0443611964583397,0.535000026226044,5.14285714285714,0.0320750139653683,,0.0185185186564922,,2.34375,1.5,2.34375,-0.000180991701199673,1.5,86.072998046875,354.074310302734,30.8544,6.0,0.0,0.0,0.288675129413605,14.003077507019,1.0,0.0,1.2688,0.102062076330185,0.0978959873318672,0.102062076330185
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0456435456871986,81.07,1.03900194168091,11.9989995956421,0.043402586132288,1.20899999141693,10.0833333333333,0.0735306888818741,0.0,0.0750136449933052,0.0,4.296875,2.49307479224377,4.296875,0.0242553763091564,2.49307489395142,160.087996482849,482.202117919922,46.2284,6.0,0.166666666666667,0.0,1.46423423290253,16.0169315338135,2.0,0.0,1.7088,0.253436774015427,0.175470590591431,0.244929805397987
-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%2C5-8H2,0.0,43.52,0.504258215427399,11.996711730957,0.0493148937821388,0.569999992847443,11.1111111111111,0.0758903026580811,0.0,0.0782360136508942,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.11322183907032,3.76923084259033,208.127994537354,467.506134033203,56.912,6.0,0.333333333333333,4.0,0.81649661064148,15.9989681243896,4.0,0.0,1.2418,0.25,0.107248842716217,0.353553384542465
-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%29,0.079056940972805,131.57,0.142368093132973,11.9989995956421,0.0449089035391808,1.09899997711182,12.0714285714286,0.0748838111758232,1.0,0.0663094148039818,0.0,5.77777777777778,3.96,5.77777767181396,-0.178969472646713,3.96000003814697,208.157998085022,384.117828369141,55.1635,5.0,0.285714285714286,1.0,0.992799282073975,31.9720726013184,5.0,0.721124768257141,1.9203,0.151374712586403,0.228400766849518,0.232307806611061
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,54.57,0.640967607498169,11.9985628128052,0.037578247487545,1.60500001907349,14.0,0.0,0.0,0.0,0.0,8.32,7.04,8.31999969482422,-0.0550851002335548,7.03999996185303,273.394994735718,429.921752929688,57.6225,0.0,0.692307692307692,6.0,0.926776707172394,34.9710578918457,4.0,0.0,2.8607,0.0,0.4540795981884,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,12.53,0.23952342569828,11.997163772583,0.0498680770397186,-0.189999997615814,1.33333333333333,0.0,0.0,0.0,0.0,0.222222222222222,0.0,0.222222223877907,0.0,0.0,40.0209989547729,215.068954467773,10.819,0.0,0.0,1.0,0.0,15.9974164962769,1.0,0.0,0.0166,0.0,0.0920329913496971,0.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,44.45,0.296212822198868,11.9971828460693,0.0428480468690395,1.72099995613098,6.0,0.0,1.0,0.0,0.0,5.0,5.33333333333333,5.0,-0.00359480432234704,5.33333349227905,94.1180000305176,374.056427001953,30.09,0.0,0.4,1.0,0.0,31.9742794036865,2.0,0.0,1.2752,0.0,0.278419822454453,0.0
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0,181.28,1.05845701694489,,0.0304906964302063,6.52899980545044,24.638671875,0.0801875367760658,0.0,0.0944978967308998,0.0,10.7448015122873,6.75,10.7448015213013,-0.116598188877106,6.75,416.285992622375,657.295593261719,111.5428,18.0,0.21875,0.0,3.19487428665161,,3.0,0.679617702960968,6.0215,0.23814482986927,,0.329094469547272
\ No newline at end of file
+SMILES,VCH-5,BCUTw-1h,PolarSurfaceArea,SCH-6,KierShape2,MDEN-23,KierShape3,ATSc4,SCH-7,VCH-6,VCH-7,XLogP,MolarRefractivity,khs.dsN,FPSA-3,BCUTw-1l,Kier2,Kier3,MolecularWeight,THSA,khs.sssN,BCUTc-1h,HBA1,khs.sssCH,BCUTp-1l,SC-3,HBA2,LogP,KierShape1,FractionRotatableBonds
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,16.0009727478027,0.0,0.0,2.93877551020408,0.0,1.38271604938272,-0.00616778479889035,0.0,0.0,0.0,0.680999994277954,43.948,1.0,0.038679227232933,11.9989995956421,3.20000004768372,3.0,120.109996795654,245.332427978516,0.0,0.0421749949455261,0.0,0.0,3.80328798294067,0.288675129413605,0.0,2.8398,6.69421487603306,0.0
+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%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,5.76,0.338061690330505,3.48444444444444,0.0501368045806885,0.464041620492935,0.107108667492867,0.111772589385509,1.75300002098083,64.0358,1.0,,11.9962682723999,5.76000022888184,3.48444437980652,246.182996749878,,0.0,0.277924805879593,5.0,0.0,3.43381643295288,1.44570577144623,5.0,3.4424,13.4320987654321,0.166666666666667
+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%29,0.0634834766387939,15.9989767074585,117.58,0.318041384220123,7.85204081632653,1.15010142326355,5.37890625,-0.115356504917145,0.419897556304932,0.0650428757071495,0.0592920705676079,2.2260000705719,72.6864,1.0,0.0432351902127266,11.9967241287231,7.85204076766968,5.37890625,266.1519947052,514.452392578125,1.0,0.278212875127792,4.0,1.0,3.38429713249207,1.5206207036972,4.0,0.2002,16.3718820861678,0.238095238095238
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,34.9729766845703,0.0,0.12359693646431,5.32544378698225,0.0,2.56,0.0268668755888939,0.374108165502548,0.0448895953595638,0.147867605090141,4.27099990844727,76.928,0.0,0.0232380870729685,11.9985237121582,5.32544374465942,2.55999994277954,321.396991729736,529.982238769531,0.0,0.142961367964745,0.0,0.0,6.86269426345825,1.32092034816742,0.0,6.6206,13.4320987654321,0.0555555555555556
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,15.9977836608887,32.76,0.0,1.0,0.0,0.326530612244898,0.0379717871546745,0.0,0.0,0.0,-0.861999988555908,16.8258,0.0,0.0703433454036713,11.9970207214355,1.0,0.639999985694885,68.0309982299805,175.477157592773,0.0,0.10469364374876,2.0,1.0,3.65949654579163,0.20412415266037,2.0,-0.6225,3.2,0.2
+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%29,0.0,15.9969263076782,82.25,0.150174587965012,5.32544378698225,0.0,2.29072315558802,-0.326041221618652,0.25716707110405,0.0445750132203102,0.0474097840487957,2.11100006103516,58.317,,0.0353563837707043,11.8500003814697,5.32544374465942,2.29072308540344,220.142994880676,298.967010498047,,0.371319651603699,5.0,0.0,4.33389711380005,1.29103946685791,5.0,1.2522,13.4320987654321,0.111111111111111
+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%29,0.0544331036508083,16.0000019073486,130.47,0.287457466125488,6.43786982248521,0.512992799282074,3.99583766909469,0.37240868806839,0.474854648113251,0.0568648241460323,0.0589754469692707,1.18900001049042,60.2638,1.0,,11.9962682723999,6.43787002563477,3.99583768844604,244.121994972229,,0.0,0.277987837791443,6.0,0.0,3.36992383003235,1.44570577144623,6.0,2.2374,14.409972299169,0.210526315789474
+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%29,0.0,15.9987058639526,82.25,0.0481125228106976,4.02216066481994,0.0,1.77514792899408,-0.339137047529221,0.212378948926926,0.0125000001862645,0.0339611135423183,1.42299997806549,42.921,2.0,0.028369665145874,11.9962921142578,4.02216053009033,1.77514791488647,172.098996162415,306.135467529297,0.0,0.371286273002625,5.0,0.0,4.25452661514282,1.22130084037781,5.0,0.7106,11.0769230769231,0.153846153846154
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,15.9949169158936,49.28,0.102062076330185,3.11111111111111,1.15470051765442,1.8,0.0311528146266937,0.0721687823534012,0.0559016987681389,0.025000000372529,-0.642000019550323,26.4268,1.0,0.0373480170965195,11.8999996185303,3.11111116409302,1.79999995231628,106.063998222351,302.63916015625,1.0,0.124045446515083,3.0,0.0,3.20346641540527,0.20412415266037,3.0,0.0539,6.125,0.125
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,34.9688529968262,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00937795545905828,0.20412415266037,0.0240562614053488,0.0550550147891045,0.409000009298325,40.2768,0.0,0.0491460934281349,11.9935512542725,2.72222232818604,1.70414197444916,135.532997131348,320.409454345703,0.0,0.0744823962450027,2.0,0.0,5.80192375183105,0.760079681873322,2.0,1.5044,7.11111111111111,0.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,16.0168170928955,32.67,0.102062076330185,5.61224489795918,1.0,4.0,-0.020195335149765,0.0721687823534012,0.0320750139653683,0.0226804614067078,1.39699995517731,48.571,1.0,0.0335410684347153,11.9989995956421,5.61224508285522,4.0,152.111996650696,403.946624755859,1.0,0.173580422997475,3.0,0.0,3.18645310401917,0.492799282073975,3.0,1.8423,10.0833333333333,0.333333333333333
+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%2C3-4H2,0.0,31.9753112792969,62.68,0.368499606847763,5.17479191438763,0.0,2.65927977839335,-0.176460549235344,0.840221405029297,0.133306607604027,0.261664479970932,-2.98799991607666,72.5092,2.0,0.0484579876065254,11.9989995956421,17.40234375,10.3834991455078,339.993993759155,660.654907226562,0.0,0.315759271383286,4.0,0.0,6.27501201629639,8.41408634185791,4.0,3.4588,14.409972299169,0.157894736842105
+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%2C15-18H2,0.0,15.9959259033203,138.22,0.148148149251938,5.32525951557093,0.0,2.2032,-0.111594177782536,0.510129749774933,0.0572916679084301,0.13378694653511,-1.60000002384186,77.3986,0.0,0.0656425207853317,11.8999996185303,5.32525968551636,2.20320010185242,256.17999458313,416.599578857422,0.0,0.248650923371315,6.0,0.0,5.89768743515015,1.77215361595154,6.0,0.790800000000001,14.9173553719008,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.039283711463213,126.904472351074,38.69,0.151374712586403,3.40828402366864,0.0,1.99111111111111,0.088327907025814,0.267528623342514,0.050458237528801,0.108646027743816,0.722000002861023,45.1808,0.0,0.0378152318298817,11.9963550567627,3.40828394889832,1.99111115932465,246.966996192932,269.60693359375,0.0,0.170067086815834,3.0,3.0,4.20426750183105,0.70412415266037,3.0,0.5437,8.1,0.2
+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%2C1H3,0.0441941730678082,15.9959230422974,43.37,0.37359693646431,5.17479191438763,0.0,2.4,0.0136532988399267,0.619346439838409,0.153896108269691,0.218667790293694,1.75199997425079,71.211,0.0,0.0380838811397552,11.8500003814697,5.17479181289673,2.40000009536743,226.169994354248,387.2265625,1.0,0.227203205227852,2.0,0.0,4.40842008590698,1.29794895648956,3.0,3.1085,13.005,0.1
+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%2C1-4H3,0.0,15.9979391098022,52.6,0.0833333358168602,15.7889273356401,0.0,10.0535395597858,-0.035453774034977,0.096225045621395,0.0277777779847383,0.0277777779847383,7.65399980545044,113.619,0.0,0.0307781230658293,11.8900003433228,15.7889270782471,10.053539276123,352.259990692139,727.253967285156,0.0,0.295188248157501,4.0,2.0,5.07698106765747,1.15181839466095,4.0,6.43300000000001,26.0357142857143,0.571428571428571
+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%29,0.144337564706802,31.9720726013184,105.2,0.234708055853844,4.68,0.0,2.5344,-0.00813751015812159,0.359116762876511,0.172115340828896,0.193159401416779,-0.528999984264374,59.7725,0.0,0.0589109323918819,11.8500003814697,4.67999982833862,2.53439998626709,196.193998336792,390.255981445312,0.0,0.119251184165478,4.0,2.0,5.46138477325439,0.826132595539093,5.0,1.6779,10.5155555555556,0.133333333333333
+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%29,0.0360843911767006,31.9720726013184,96.31,0.315235257148743,8.13148283418554,0.0,4.0656,-0.0712273344397545,0.642931520938873,0.113149493932724,0.189652025699615,-0.0810000002384186,93.1562,0.0,0.0408507436513901,11.8900003433228,8.13148307800293,4.06559991836548,326.271994590759,556.706970214844,0.0,0.144396513700485,5.0,1.0,4.86896228790283,1.67072820663452,5.0,3.7654,18.7810650887574,0.192307692307692
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,34.9693794250488,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38199996948242,11.828,0.0,0.0499071180820465,11.999472618103,2.0,0.0,66.4619979858398,171.505767822266,0.0,0.222844421863556,0.0,0.0,2.91849851608276,0.0,0.0,1.1522,3.0,0.0
+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%2C2H3,0.0721687823534012,15.995924949646,40.46,0.459775775671005,5.25,0.0,2.11111111111111,0.00659458059817553,1.06862235069275,0.347061187028885,0.712453961372375,3.49300003051758,86.5066,0.0,0.0437849499285221,11.8900003433228,5.25,2.11111116409302,272.217992782593,494.365631103516,0.0,0.131191223859787,2.0,3.0,5.04074144363403,2.3372950553894,2.0,3.6126,15.5232,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,34.9739570617676,0.0,0.0,1.75,0.0,2.22222222222222,0.109680347144604,0.0,0.0,0.0,3.88199996948242,40.58,0.0,0.0,11.998706817627,1.75,2.22222232818604,236.739994049072,305.882202148438,0.0,0.357137441635132,0.0,0.0,8.03598403930664,2.5,0.0,3.7268,8.0,0.142857142857143
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,16.0169315338135,72.8,0.0,5.76,1.0,7.0,-0.0204417463392019,0.0,0.0,0.0,-0.377000004053116,33.3525,1.0,0.0396923571825027,11.9989995956421,5.76000022888184,7.0,136.065997123718,244.59489440918,1.0,0.25894421339035,4.0,0.0,3.1184720993042,0.696923434734344,5.0,-0.8703,10.0,0.555555555555556
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,15.9982585906982,40.46,0.0833333358168602,2.52,0.0,1.48760330578512,0.0249763056635857,0.16666667163372,0.0277777779847383,0.0248451996594667,1.08299994468689,29.7716,,0.0677900314331055,11.9963550567627,2.51999998092651,1.48760330677032,104.063997268677,195.154006958008,,0.126760989427567,2.0,0.0,4.70625352859497,0.471404522657394,2.0,1.0978,6.125,0.0
+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%2C1-5H3,0.127240225672722,16.0008068084717,97.5,0.383276641368866,9.66686496133254,0.0,4.95074380165289,0.0220991708338261,0.594116032123566,0.225366085767746,0.301487296819687,0.90499997138977,98.5425,0.0,0.0332755111157894,11.996150970459,9.66686534881592,4.95074367523193,350.220991134644,540.663146972656,1.0,0.29699581861496,6.0,4.0,4.9495849609375,2.46021509170532,6.0,1.3419,23.280612244898,0.321428571428571
+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%2C1-2H3,0.0441941730678082,15.9959239959717,37.38,0.363402307033539,6.01171875,0.0,2.72,-0.106043800711632,0.623909473419189,0.150477677583694,0.222629010677338,2.67700004577637,78.525,0.0,0.0314273536205292,11.8999996185303,6.01171875,2.72000002861023,250.191993713379,451.043853759766,1.0,0.211797565221786,3.0,0.0,4.90061712265015,1.48877549171448,3.0,3.1572,14.9173553719008,0.136363636363636
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,15.9949178695679,20.23,0.185395404696465,4.48148148148148,0.0,2.26843100189036,-0.00100874260533601,0.190371423959732,0.0598527938127518,0.0423489958047867,2.57100009918213,53.5428,,0.0561859980225563,11.8500003814697,4.48148155212402,2.26843094825745,160.130995750427,351.009399414062,,0.0926062166690826,1.0,0.0,5.38322877883911,0.538451671600342,1.0,3.0592,9.55102040816327,0.0714285714285714
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,34.9693794250488,12.89,0.102062076330185,3.11111111111111,0.0,1.8,-0.046887319535017,0.0721687823534012,0.0248451996594667,0.0175682101398706,0.377000004053116,33.794,0.0,0.0355733260512352,11.9985628128052,3.11111116409302,1.79999995231628,121.525997161865,297.9599609375,0.0,0.117882013320923,1.0,0.0,5.51820087432861,0.20412415266037,1.0,1.8204,6.125,0.125
+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%29,0.108260184526443,31.972677230835,158.84,0.454530030488968,5.41311134235172,1.19055080413818,2.49215792320173,-0.21305239200592,0.808083415031433,0.20024074614048,0.313969641923904,-0.757000029087067,66.605,0.0,0.0751915723085403,11.9984607696533,5.41311120986938,2.49215793609619,270.208996772766,417.135528564453,1.0,0.147440418601036,7.0,6.0,4.31329727172852,1.50166130065918,8.0,-0.8317,13.9591836734694,0.0952380952380952
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0456435456871986,16.0061416625977,58.97,0.201184466481209,2.52,1.0,1.25,-0.156677961349487,0.16666667163372,0.0390463136136532,0.0166666675359011,-0.323000013828278,21.6292,1.0,0.0383393242955208,11.9888429641724,2.51999998092651,1.25,112.043997764587,216.231979370117,1.0,0.428372502326965,5.0,0.0,3.06512117385864,0.402368932962418,5.0,0.0579,6.125,0.125
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,31.972677230835,62.65,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.742999970912933,22.3867,0.0,0.0389539785683155,11.9986572265625,1.33333337306976,,70.0960006713867,219.042373657227,0.0,0.109367303550243,2.0,0.0,5.37799692153931,0.577350258827209,2.0,0.9134,4.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0,14.0050954818726,50.74,0.151374712586403,6.25,0.0,3.72889417360285,-0.000611513911280781,0.326454192399979,0.0518340393900871,0.0889038145542145,2.45900011062622,70.9464,2.0,0.0380522720515728,11.8500003814697,6.25,3.72889423370361,210.174995422363,500.347686767578,0.0,0.119769714772701,3.0,0.0,5.85982513427734,1.07789754867554,3.0,4.301,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,15.9969234466553,58.97,0.0,8.59171597633136,1.0,6.12244897959184,-0.166394397616386,0.0,0.0,0.0,2.22900009155273,49.048,1.0,0.0294071510434151,11.8900003433228,8.59171581268311,6.12244892120361,172.098996162415,395.221252441406,1.0,0.362645000219345,5.0,0.0,3.36892461776733,0.402368932962418,5.0,2.3165,13.0,0.666666666666667
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,15.9949178695679,45.56,0.102062076330185,4.0,1.41421353816986,2.28571428571429,-0.0721288770437241,0.0589255653321743,0.0248451996594667,0.0111111113801599,-0.446999996900558,38.435,1.0,0.0327297039330006,11.9885530471802,4.0,2.28571438789368,130.085997581482,397.664031982422,1.0,0.13090854883194,4.0,0.0,3.29023146629333,0.402368932962418,4.0,1.1992,8.1,0.2
+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%2C1H3,0.175606653094292,15.9999399185181,78.13,0.661460280418396,5.5,0.0,2.08284023668639,-0.369152694940567,1.16455733776093,0.285692662000656,0.383012443780899,0.754999995231628,79.6988,0.0,0.0419348329305649,11.8999996185303,5.5,2.08284020423889,300.180992126465,566.459289550781,0.0,0.272886484861374,5.0,5.0,4.98340892791748,1.71298611164093,6.0,2.1272,15.2702331961591,0.037037037037037
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,15.9959173202515,40.46,0.0833333358168602,2.52,0.0,1.8,-0.00383768999017775,0.16666667163372,0.0277777779847383,0.0248451996594667,0.653999984264374,29.7716,0.0,0.0685865804553032,11.8500003814697,2.51999998092651,1.79999995231628,104.063997268677,184.703002929688,0.0,0.120624952018261,2.0,0.0,4.62259387969971,0.577350258827209,2.0,1.0978,6.125,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,14.0060987472534,104.08,0.136082768440247,5.10416666666667,0.0,2.83111111111111,0.0145832905545831,0.350732952356339,0.0481125228106976,0.0796118155121803,-0.582000017166138,69.5276,0.0,0.0598325952887535,11.8500003814697,5.10416650772095,2.83111119270325,200.159996032715,406.454437255859,0.0,0.151954084634781,4.0,0.0,5.88872241973877,1.27614235877991,4.0,1.6824,12.4567474048443,0.0588235294117647
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,15.9982576370239,53.31,0.0,2.25,0.0,4.0,-0.0428490415215492,0.0,0.0,0.0,0.497000008821487,17.3645,0.0,0.0659554451704025,11.9966878890991,2.25,4.0,70.0269985198975,155.502395629883,0.0,0.294618487358093,3.0,0.0,3.80779671669006,0.40824830532074,3.0,0.1256,5.0,0.25
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,15.9949169158936,32.67,0.102062076330185,3.11111111111111,1.0,1.8,-0.0211913622915745,0.0721687823534012,0.079056940972805,0.0353553406894207,0.818000018596649,28.9992,1.0,0.0274417325854301,11.8999996185303,3.11111116409302,1.79999995231628,104.067997932434,322.386016845703,1.0,0.0973048061132431,3.0,0.0,3.21393537521362,0.20412415266037,3.0,1.0916,6.125,0.125
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,34.970157623291,51.38,0.0883883461356163,5.77777777777778,0.5,3.27272727272727,-0.089303694665432,0.139419376850128,0.0484365150332451,0.0414355918765068,0.834999978542328,56.6374,0.0,0.0421960763633251,11.9985513687134,5.77777767181396,3.27272725105286,245.968996047974,417.061492919922,1.0,0.32890847325325,4.0,0.0,4.2667441368103,0.946923434734344,4.0,2.2128,12.0714285714286,0.357142857142857
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,16.016996383667,116.88,0.0,4.7603305785124,1.0,4.48,0.00625451374799013,0.0,0.0,0.0,-0.767000019550323,28.55,1.0,0.0750725120306015,11.9989995956421,4.76033067703247,4.48000001907349,142.049997329712,137.332107543945,1.0,0.275792300701141,6.0,0.0,3.24147057533264,0.90824830532074,7.0,-1.7875,10.0,0.444444444444444
+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,0.0,15.9969253540039,54.37,0.188411757349968,4.59183673469388,0.0,1.86555621653778,-0.0590866655111313,0.416858673095703,0.0674590393900871,0.11022587865591,0.708999991416931,61.4138,0.0,0.0496798157691956,11.8999996185303,4.59183692932129,1.86555624008179,216.150994300842,308.061492919922,0.0,0.250395834445953,3.0,0.0,5.48431921005249,1.13996183872223,3.0,2.1676,12.0554016620499,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.039283711463213,16.0007247924805,33.37,0.102062076330185,2.34375,0.0,1.18518518518519,0.107042357325554,0.102062076330185,0.0277777779847383,0.0124225998297334,0.382999986410141,24.6308,0.0,,11.9939661026001,2.34375,1.1851851940155,92.0529975891113,,0.0,0.169376835227013,1.0,0.0,3.99474692344666,0.20412415266037,2.0,0.7719,5.14285714285714,0.142857142857143
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,15.9982595443726,76.75,0.0,3.06122448979592,1.0,2.66666666666667,-0.0974544435739517,0.0,0.0,0.0,-0.149000003933907,23.9135,1.0,0.0536886006593704,11.9966869354248,3.06122446060181,2.66666674613953,98.0409984588623,173.23876953125,1.0,0.25370928645134,5.0,0.0,3.05924677848816,0.569035589694977,5.0,0.0924,7.0,0.333333333333333
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.367607325315475,30.973762512207,35.91,1.28617906570435,2.5679012345679,0.0,0.897959183673469,-0.347378015518188,2.73115706443787,0.90119993686676,1.61390435695648,0.188999995589256,49.4511,0.0,0.0296720340847969,11.8900003433228,2.56790113449097,1.22222220897675,197.092997550964,400.000152587891,3.0,0.27582386136055,4.0,3.0,4.74305486679077,1.65688526630402,4.0,1.0205,9.2421875,0.1875
+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%2C1-2H3,0.0,15.9982633590698,70.5,0.136082768440247,6.43786982248521,0.0,3.32179930795848,0.0924159958958626,0.310875236988068,0.0481125228106976,0.0714758932590485,0.882000029087067,73.8068,0.0,0.0546862035989761,11.9961957931519,6.43787002563477,3.32179927825928,228.165994644165,462.673736572266,0.0,0.094812586903572,4.0,0.0,4.9990086555481,1.13807117938995,4.0,2.5352,14.409972299169,0.157894736842105
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,15.9949159622192,9.23,0.0,1.63265306122449,0.0,5.33333333333333,0.0154554387554526,0.0,0.0,0.0,1.32000005245209,26.762,0.0,0.0304397791624069,11.8900003433228,1.63265311717987,5.33333349227905,76.0539979934692,272.369567871094,0.0,0.13202939927578,1.0,0.0,4.65437078475952,1.56066012382507,1.0,1.4313,6.0,0.2
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,12.1100368499756,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,1.84800004959106,20.488,0.0,0.0254078172147274,11.8900003433228,1.33333337306976,,48.0439987182617,259.706756591797,0.0,0.048163253813982,0.0,0.0,5.170485496521,0.577350258827209,0.0,1.5824,4.0,0.0
+InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,15.9987049102783,85.52,0.0,11.2276543209877,1.41421353816986,6.29250891795482,-0.0298642683774233,0.0,0.0,0.0,-0.633000016212463,113.6921,2.0,0.036894403398037,11.9963998794556,6.69421482086182,4.44444465637207,385.264989852905,361.454010009766,1.0,0.236346185207367,3.0,0.0,3.34167456626892,0.402368932962418,5.0,3.2934,24.638671875,0.25
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,15.9987049102783,85.49,0.0,6.69421487603306,1.41421353816986,4.44444444444444,-0.0298642683774233,0.0,0.0,0.0,-0.633000016212463,40.1916,2.0,0.0482139587402344,11.9963998794556,6.69421482086182,4.44444465637207,150.072997093201,244.627349853516,1.0,0.236346185207367,6.0,0.0,3.34167456626892,0.402368932962418,6.0,-0.104,11.0,0.5
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,15.9982604980469,18.46,0.0680413842201233,5.671875,0.0,3.0,0.15249215066433,0.144337564706802,0.0240562614053488,0.0366521999239922,2.54399991035461,53.447,0.0,0.0419102534651756,11.9962329864502,5.671875,3.0,164.118995666504,423.417907714844,0.0,0.106572493910789,2.0,0.0,4.86938667297363,0.537457466125488,2.0,2.4323,11.0769230769231,0.307692307692308
+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,0.0,15.9959239959717,45.82,0.234708055853844,4.77685950413223,0.0,1.9192003331945,-0.0115081313997507,0.556452393531799,0.0865562632679939,0.171763509511948,6.95699977874756,78.968,0.0,0.0289503876119852,11.8500003814697,4.77685928344727,1.91920030117035,238.180994033813,514.6240234375,0.0,0.162157222628593,2.0,0.0,3.94892573356628,1.327721118927,0.0,5.0154,12.7190082644628,0.0454545454545455
+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%2C1H3,0.0793816149234772,15.9999418258667,78.13,0.522165536880493,6.02055164954029,0.0,2.33333333333333,-0.480904787778854,1.01781952381134,0.166238144040108,0.245645403862,1.65199995040894,85.5888,0.0,0.0516677685081959,11.8999996185303,6.02055168151855,2.33333325386047,312.19199180603,582.509033203125,0.0,0.260079950094223,5.0,2.0,5.18460464477539,1.70031785964966,6.0,3.0064,16.1938775510204,0.0357142857142857
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,16.0168724060059,65.34,0.0,4.79289940828402,2.0,2.84444444444444,-0.023014223203063,0.0,0.0,0.0,-0.153999999165535,34.9134,2.0,0.0274730417877436,11.9989995956421,4.79289960861206,2.84444451332092,148.080997467041,358.461242675781,2.0,0.173792064189911,6.0,0.0,3.29763245582581,0.40824830532074,6.0,0.2327,9.09090909090909,0.181818181818182
+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%29,0.0,15.9979295730591,106.62,0.102062076330185,8.16326530612245,0.0,6.47933884297521,-0.103510238230228,0.0589255653321743,0.0320750139653683,0.0185185186564922,2.32599997520447,61.798,0.0,0.0607352890074253,11.8500003814697,8.16326522827148,6.47933864593506,224.130994796753,283.159606933594,0.0,0.276499420404434,6.0,1.0,4.29689455032349,1.14982986450195,6.0,1.789,15.0588235294118,0.411764705882353
+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,0.0,34.9698524475098,55.05,0.151374712586403,6.43786982248521,0.0,3.99583766909469,0.0108154136687517,0.291233360767365,0.0518340393900871,0.0881382301449776,4.76300001144409,71.8,0.0,0.0261617004871368,11.8500003814697,6.43787002563477,3.99583768844604,277.041993141174,549.054443359375,0.0,0.219878777861595,3.0,0.0,3.56416296958923,1.39516818523407,1.0,5.2171,14.409972299169,0.157894736842105
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,15.9982614517212,76.75,0.0,6.69421487603306,1.0,5.28925619834711,-0.0830141082406044,0.0,0.0,0.0,1.76999998092651,42.3815,1.0,0.046171747148037,11.9963550567627,6.69421482086182,5.28925609588623,146.084997177124,298.518188476562,1.0,0.253987193107605,5.0,0.0,3.35397243499756,0.5,5.0,1.6528,11.0,0.6
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,15.9982604980469,67.77,0.0883883461356163,4.296875,0.0,2.77777777777778,0.00916536804288626,0.125,0.0883883461356163,0.125,1.39100003242493,45.7176,0.0,0.0462884530425072,11.9962692260742,4.296875,2.77777767181396,154.103996276855,273.029266357422,0.0,0.279297709465027,1.0,0.0,4.12540102005005,1.11535501480103,2.0,-0.6812,10.0833333333333,0.25
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,15.9977855682373,26.3,0.151374712586403,3.1640625,0.0,1.6,-0.0294161457568407,0.282117545604706,0.0532932952046394,0.0708615332841873,0.76800000667572,40.398,0.0,0.0508715733885765,11.9967565536499,3.1640625,1.60000002384186,140.096996307373,277.593078613281,0.0,0.266850382089615,2.0,0.0,4.12385606765747,0.622008442878723,2.0,1.5382,7.63888888888889,0.0
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,15.9949188232422,32.59,0.185395404696465,6.07438016528926,0.0,3.76923076923077,-0.00085377017967403,0.165963649749756,0.0598527938127518,0.0423489958047867,2.74399995803833,67.2758,1.0,0.0470606684684753,11.8500003814697,6.07438039779663,3.76923084259033,198.159995079041,482.021484375,0.0,0.137399479746819,2.0,0.0,4.73535633087158,0.945705771446228,2.0,3.9615,12.4567474048443,0.117647058823529
+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%29,0.0,34.9688529968262,89.75,0.0680413842201233,6.07438016528926,0.0,4.81663516068053,-0.34142929315567,0.164266422390938,0.020833333954215,0.0433563962578773,0.544000029563904,60.8114,1.0,0.0326629541814327,11.9530153274536,6.07438039779663,4.81663513183594,227.593996047974,461.203277587891,0.0,0.306596636772156,5.0,2.0,4.4922046661377,1.90403020381927,5.0,1.09278,14.0625,0.1875
+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%29,0.079056940972805,31.9720726013184,125.0,0.234708055853844,5.55765595463138,0.288675129413605,3.02972651605232,-0.0191033855080605,0.323895931243896,0.106834717094898,0.114541046321392,2.20499992370605,64.1821,0.0,0.0501857027411461,11.9989995956421,5.55765581130981,3.02972650527954,228.191997528076,431.576751708984,0.0,0.191225305199623,5.0,2.0,3.58039736747742,1.03745746612549,4.0,2.5271,12.4567474048443,0.176470588235294
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,16.0174407958984,165.15,0.0,8.18685121107266,0.0,10.2857142857143,0.00772737246006727,0.0,0.0,0.0,0.976000010967255,44.263,0.0,0.0348900444805622,11.9989995956421,8.18685150146484,10.2857141494751,222.044995307922,422.764953613281,0.0,0.286354571580887,9.0,1.0,2.76168203353882,1.42886900901794,0.0,0.5495,15.0,0.571428571428571
+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%29,0.0,31.97438621521,204.42,0.416666656732559,18.2975156226185,0.0,11.52,-0.0123328743502498,0.483413755893707,0.143186122179031,0.182125136256218,0.791000008583069,191.9459,0.0,0.034309558570385,11.9989995956421,18.2975158691406,11.5200004577637,712.612988471985,1206.52038574219,2.0,0.315474957227707,7.0,1.0,6.05255746841431,6.21711492538452,10.0,7.0693,42.1487603305785,0.236363636363636
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,78.91943359375,0.0,0.0,3.2,0.0,3.0,-0.00328892027027905,0.0,0.0,0.0,3.0550000667572,37.229,0.0,0.0182696804404259,11.9988794326782,3.20000004768372,3.0,231.293996810913,312.607696533203,0.0,0.102133847773075,0.0,1.0,6.09799766540527,0.288675129413605,0.0,2.3836,6.0,0.4
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,16.0168724060059,65.34,0.0833333358168602,4.0,2.30940103530884,2.28571428571429,-0.100789979100227,0.117851130664349,0.0500000007450581,0.0447213612496853,-0.017000000923872,30.0464,2.0,0.0277287382632494,11.9989995956421,4.0,2.28571438789368,136.069997787476,341.895812988281,2.0,0.1746636480093,6.0,0.0,3.22278666496277,0.40824830532074,6.0,0.1902,8.1,0.2
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0,15.9979286193848,74.6,0.17311979830265,4.83555555555556,0.0,1.98347107438017,-0.104478187859058,0.462436646223068,0.0637375190854073,0.116054050624371,0.206000000238419,63.0786,0.0,0.0559087693691254,11.8999996185303,4.83555555343628,1.98347103595734,232.149993896484,292.246032714844,0.0,0.252414166927338,4.0,0.0,5.49807024002075,1.35069239139557,4.0,1.8732,13.005,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,19.0001316070557,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.08800005912781,11.305,0.0,0.0424613542854786,11.9978256225586,2.0,0.0,43.019998550415,152.387893676758,0.0,0.116314359009266,0.0,0.0,2.7268283367157,0.0,0.0,1.0994,3.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.079056940972805,16.0059261322021,20.31,0.201184466481209,2.52,0.0,1.25,-0.0361551567912102,0.16666667163372,0.0779184103012085,0.0509087592363358,0.282999992370605,28.9242,0.0,0.0350881107151508,11.9886980056763,2.51999998092651,1.25,102.071997642517,279.514892578125,1.0,0.284700840711594,2.0,0.0,4.43168687820435,0.402368932962418,2.0,0.6902,6.125,0.125
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0883883461356163,31.9733581542969,79.93,0.315641134977341,2.56,0.0,1.2409972299169,-0.00359984207898378,0.398271471261978,0.248425260186195,0.27322855591774,1.20200002193451,46.872,0.0,0.0378949902951717,11.9985752105713,2.55999994277954,1.24099719524384,162.218000411987,335.716766357422,0.0,0.147934168577194,2.0,1.0,7.1883978843689,0.622008442878723,3.0,2.585,6.69421487603306,0.0
+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%2C1-6H2,0.0,34.9739608764648,54.57,0.0,10.6875,0.0,7.55555555555556,0.154575809836388,0.0,0.0,0.0,4.01100015640259,86.5455,0.0,0.0431457199156284,11.9985370635986,10.6875,7.55555534362793,415.786991119385,594.933776855469,0.0,0.455063730478287,4.0,3.0,4.36599159240723,1.5391491651535,4.0,4.6829,20.0,0.631578947368421
+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%2C1-3H3,0.0,15.9999551773071,78.9,0.0,25.1036734693878,0.0,23.5102040816327,0.157544001936913,0.0,0.0,0.0,9.63399982452393,131.926,0.0,0.0258431695401669,11.8900003433228,25.1036739349365,23.5102043151855,420.290988922119,833.716247558594,0.0,0.263991564512253,6.0,1.0,4.43016862869263,1.07014954090118,6.0,7.06610000000001,33.0,0.8125
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,14.0040874481201,52.04,0.16666667163372,5.36507936507936,0.0,3.5,0.00160848628729582,0.284517794847488,0.0555555559694767,0.0713587254285812,0.924000024795532,64.5148,0.0,0.0536118410527706,11.8500003814697,5.36507940292358,3.5,184.156995773315,455.231872558594,0.0,0.0998508855700493,2.0,0.0,5.58554124832153,0.98559856414795,2.0,2.4418,11.484375,0.125
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,16.0168724060059,52.9,0.0,5.76,1.0,5.53086419753086,0.0171087086200714,0.0,0.0,0.0,0.090999998152256,39.2458,1.0,0.0329204872250557,11.9989995956421,5.76000022888184,5.53086423873901,132.077997207642,318.112091064453,1.0,0.174011617898941,4.0,1.0,3.35624957084656,0.61237245798111,4.0,0.5366,10.0,0.555555555555556
+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%2C1-3H3,0.0721687823534012,15.9969301223755,57.53,0.453541606664658,5.49728395061728,0.0,2.26420138115393,-0.082124724984169,1.1479287147522,0.401619553565979,0.942852556705475,5.11899995803833,93.4526,0.0,0.0431801825761795,11.8900003433228,5.49728393554688,2.26420140266418,300.2279920578,429.510009765625,0.0,0.160987168550491,3.0,4.0,4.88134479522705,3.19566488265991,3.0,4.401,17.4156378600823,0.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,34.9688529968262,106.47,0.136082768440247,8.02222222222222,0.0,5.28979591836735,-0.148052766919136,0.348461717367172,0.0535190440714359,0.141539007425308,1.17999994754791,81.1542,1.0,0.0366927608847618,11.8900003433228,8.0222225189209,5.28979587554932,309.692995071411,460.402862548828,0.0,0.269032299518585,4.0,2.0,4.30402994155884,1.69999074935913,5.0,1.7543,17.3553719008264,0.181818181818182
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,14.0040864944458,24.06,0.20412415266037,5.77777777777778,0.0,3.59183673469388,-0.00110895384568721,0.144337564706802,0.0641500279307365,0.0320750139653683,2.37599992752075,60.1294,0.0,0.0421653464436531,11.8500003814697,5.77777767181396,3.59183669090271,172.14599609375,412.543731689453,0.0,0.098812185227871,2.0,0.0,6.54538106918335,0.40824830532074,2.0,3.1256,10.5155555555556,0.2
+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%2C1H3,0.0279508493840694,14.0040884017944,30.95,0.378179311752319,4.3491124260355,0.0,1.76454293628809,0.00149461149703711,0.731359124183655,0.136147990822792,0.220315843820572,2.05100011825562,69.5304,0.0,0.0391954369843006,11.8500003814697,4.34911251068115,1.76454293727875,196.167995452881,459.930633544922,0.0,0.148732721805573,1.0,0.0,5.90457057952881,0.969088971614838,2.0,3.3966,11.1111111111111,0.0555555555555556
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.102062076330185,15.9974174499512,9.23,0.0,1.44,0.0,0.64,0.0,0.0,0.0,0.0,0.526000022888184,20.053,0.0,0.0356970131397247,11.9969358444214,1.44000005722046,0.639999985694885,64.0429983139038,255.99739074707,0.0,0.0694901272654533,1.0,0.0,4.99268484115601,0.0,1.0,0.7968,3.2,0.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,16.0009727478027,32.59,0.0,2.25,0.0,4.0,-0.00618324382230639,0.0,0.0,0.0,0.428000003099442,20.5695,1.0,0.0577584430575371,11.9989995956421,2.25,4.0,66.0389986038208,208.887435913086,0.0,0.0393531024456024,2.0,0.0,3.64514303207397,0.40824830532074,2.0,0.8564,5.0,0.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,,73.46,0.0,2.25,0.0,4.0,0.0252034142613411,0.0,0.0,0.0,-0.968999981880188,19.0511,0.0,0.0510131791234016,,2.25,4.0,72.0229988098145,213.768127441406,0.0,,2.0,0.0,,0.40824830532074,0.0,-1.0143,5.0,0.25
+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%29,0.0,16.0168743133545,65.26,0.0,9.55102040816327,1.41421353816986,7.04,-0.123417653143406,0.0,0.0,0.0,2.3529999256134,57.2478,2.0,0.0331658534705639,11.9989995956421,9.55102062225342,7.03999996185303,182.11799621582,413.812896728516,1.0,0.236313298344612,5.0,0.0,3.45978689193726,0.402368932962418,5.0,2.484,14.0,0.615384615384615
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,15.996922492981,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,0.00350089464336634,0.175366476178169,0.0240562614053488,0.0354054644703865,1.11899995803833,41.3412,0.0,0.0514527298510075,11.8500003814697,3.59999990463257,2.21453285217285,148.076996803284,263.210906982422,0.0,0.256013810634613,4.0,0.0,3.57342195510864,0.971404492855072,2.0,1.4058,9.09090909090909,0.0909090909090909
+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%2C1H3,0.0,15.9979314804077,79.96,0.175925925374031,5.65289256198347,0.0,2.390625,-0.0187786258757114,0.422030478715897,0.0642361119389534,0.12639494240284,3.65100002288818,73.308,0.0,0.0252295304089785,11.8500003814697,5.65289258956909,2.390625,258.167993545532,700.202453613281,0.0,0.228846684098244,4.0,0.0,4.09287118911743,1.58440625667572,2.0,3.2018,14.9173553719008,0.0454545454545455
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,31.9720726013184,94.56,0.16666667163372,5.32544378698225,0.0,3.0625,0.00279146619141102,0.25,0.0555555559694767,0.0802477896213531,-0.99099999666214,67.2048,0.0,0.0477287136018276,11.8500003814697,5.32544374465942,3.0625,236.210996627808,403.948425292969,0.0,0.206726923584938,4.0,0.0,5.74297857284546,1.77670896053314,4.0,2.7646,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,15.9979419708252,20.23,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.800999999046326,21.9718,0.0,0.0325346887111664,11.9964618682861,1.0,,64.0429983139038,252.501098632812,0.0,0.0826524198055267,1.0,0.0,4.57643604278564,2.0,1.0,0.7772,5.0,0.0
+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%29,0.122409038245678,31.9720726013184,139.73,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.171102777123451,0.435857951641083,0.123244717717171,0.120738692581654,1.38399994373322,48.8434,0.0,0.0570211596786976,11.9989995956421,4.24489784240723,2.34319519996643,208.157998085022,361.178039550781,0.0,0.277925908565521,4.0,1.0,3.43675518035889,1.12200844287872,4.0,1.6421,10.5155555555556,0.133333333333333
+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%29,0.0372678004205227,34.9688529968262,71.36,0.38864454627037,8.34714003944773,0.0,4.13527945888216,-0.00458543980494142,0.748911738395691,0.177121207118034,0.298699021339417,1.4539999961853,93.805,0.0,0.0409215465188026,11.8500003814697,8.34714031219482,4.13527965545654,341.664991378784,599.863403320312,1.0,0.259658724069595,3.0,2.0,4.19433736801147,1.97197377681732,5.0,2.5926,19.7530864197531,0.185185185185185
+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%2C1-2H3,0.0,14.0040893554688,52.04,0.136082768440247,5.76,0.0,3.48444444444444,-0.00644512753933668,0.368390560150146,0.0481125228106976,0.109910994768143,1.28600001335144,73.9888,0.0,0.0416624136269093,11.8500003814697,5.76000022888184,3.48444437980652,208.178995132446,445.166015625,0.0,0.107152797281742,2.0,0.0,5.90482807159424,1.35105729103088,2.0,3.0586,13.4320987654321,0.111111111111111
+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%29,0.0340206921100616,31.9720726013184,140.24,0.293633610010147,11.0394808004327,0.0,7.5712,-0.0776382759213448,0.5838942527771,0.0920459628105164,0.169249266386032,0.456000000238419,115.3806,1.0,0.0420073419809341,11.9961462020874,11.0394811630249,7.57119989395142,386.330993652344,660.240783691406,0.0,0.150195389986038,5.0,2.0,5.59582328796387,2.81377935409546,6.0,2.3136,23.6586888657648,0.258064516129032
+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%29,0.0416666679084301,14.0050926208496,55.43,0.350916475057602,3.7856,0.0,1.64571428571429,-0.0541762560606003,0.691662490367889,0.163430035114288,0.286269396543503,0.953999996185303,60.7471,0.0,0.053213682025671,11.8999996185303,3.78559994697571,1.6457142829895,186.152996063232,397.396850585938,0.0,0.0990799516439438,1.0,3.0,5.6653847694397,1.10490465164185,1.0,2.4371,10.1730103806228,0.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,14.0095205307007,30.33,0.16666667163372,7.31985731272295,0.0,4.25,0.0107605876401067,0.19245009124279,0.0555555559694767,0.0526229776442051,2.47399997711182,87.4687,0.0,0.0375653170049191,11.9933195114136,7.31985712051392,4.25,246.20799446106,577.32470703125,2.0,0.0691192895174026,3.0,0.0,6.01162242889404,1.52578341960907,3.0,3.2348,16.3718820861678,0.19047619047619
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,16.0168704986572,49.74,0.0,3.9375,1.0,5.0,0.0175745915621519,0.0,0.0,0.0,-0.628000020980835,29.106,1.0,0.0272131413221359,11.9989995956421,3.9375,5.0,108.055997848511,306.290740966797,1.0,0.173635452985764,4.0,0.0,3.08642506599426,0.696923434734344,4.0,0.1886,8.0,0.428571428571429
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,14.0030784606934,26.02,0.0555555559694767,2.93877551020408,0.0,1.75,-0.00885003712028265,0.222222223877907,0.020833333954215,0.0745281279087067,1.28900003433228,45.0654,0.0,0.0317346081137657,11.8500003814697,2.93877553939819,1.75,122.105997085571,354.082153320312,0.0,0.106902748346329,1.0,0.0,6.11449337005615,0.952529728412628,1.0,2.194,8.1,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0441941730678082,14.1031160354614,68.32,0.144337564706802,1.63265306122449,0.0,0.979591836734694,-0.0119623141363263,0.0,0.0220970865339041,0.0,0.347000002861023,18.7931,0.0,0.0899671390652657,11.9989995956421,1.63265311717987,0.979591846466064,80.0499992370605,230.564193725586,0.0,0.159928798675537,2.0,0.0,4.82612133026123,0.288675129413605,2.0,-0.7827,4.16666666666667,0.0
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.0,14.014349937439,45.82,0.102062076330185,4.3491124260355,0.0,1.96604938271605,0.0748677253723145,0.0721687823534012,0.0248451996594667,0.0124225998297334,-0.400000005960464,63.506,0.0,0.0616317167878151,11.9885540008545,3.11111116409302,1.79999995231628,202.147994995117,232.228561401367,0.0,0.172560930252075,2.0,0.0,4.05721569061279,0.20412415266037,0.0,3.6892,11.1111111111111,0.0555555555555556
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,34.9720077514648,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,2.86400008201599,26.143,0.0,0.0172165986150503,11.999472618103,1.0,,153.822996139526,285.407409667969,0.0,0.399312883615494,0.0,0.0,6.91758489608765,2.0,0.0,2.5529,5.0,0.0
+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%29,0.0288675129413605,,145.87,0.219821989536285,5.55765595463138,0.81649661064148,4.42361111111111,0.208081766963005,0.322104275226593,0.0621898733079433,0.0674257501959801,-1.21200001239777,50.7175,0.0,0.0475170984864235,,5.55765581130981,4.42361116409302,241.054996490479,270.699127197266,0.0,,5.0,0.0,,2.4018611907959,6.0,1.6086,14.0625,0.3125
+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%2C1-3H3,0.0,14.0095186233521,27.96,0.16666667163372,6.9632,0.365148365497589,4.56599286563615,-0.00216462020762265,0.249296993017197,0.0555555559694767,0.0650455802679062,3.51500010490417,76.124,2.0,0.0308750607073307,11.9933423995972,6.96320009231567,4.56599283218384,222.185995101929,590.517517089844,1.0,0.0874139219522476,3.0,0.0,5.97079133987427,1.1969233751297,3.0,4.4764,14.409972299169,0.157894736842105
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,16.0169982910156,91.64,0.0680413842201233,4.48148148148148,0.0,2.72108843537415,-0.00685753207653761,0.146608799695969,0.0240562614053488,0.0455728359520435,2.68199992179871,48.823,,0.0197377298027277,11.9989995956421,4.48148155212402,2.72108840942383,176.086996078491,393.0615234375,,0.175847336649895,4.0,0.0,3.59882807731628,1.20511829853058,0.0,2.8578,11.0769230769231,0.153846153846154
+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%2C1-3H3,0.0,15.9987077713013,77.3,0.0680413842201233,6.25,0.0,5.0176,0.0168394390493631,0.155437618494034,0.0240562614053488,0.0416575223207474,0.46900001168251,67.6688,0.0,0.0583895929157734,11.9962062835693,6.25,5.01760005950928,218.146994590759,400.840026855469,0.0,0.0966725125908852,3.0,1.0,4.50109481811523,2.36539793014526,3.0,0.279800000000001,15.0588235294118,0.294117647058824
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,34.9693794250488,12.53,0.0,1.0,0.0,0.326530612244898,0.0275864638388157,0.0,0.0,0.0,0.611999988555908,20.46,0.0,0.0443583391606808,11.9986352920532,1.0,0.639999985694885,87.4849977493286,330.974975585938,0.0,0.119368709623814,1.0,1.0,4.68374300003052,0.20412415266037,1.0,0.624,3.2,0.2
+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%29,0.182574182748795,16.010555267334,373.94,0.420313686132431,33.2376543209877,2.99563217163086,17.3600968847432,1.33364951610565,0.987238585948944,0.252492874860764,0.409390330314636,1.51999998092651,313.7822,4.0,,11.9960718154907,33.2376556396484,17.3600959777832,1168.74997329712,,6.0,0.281885534524918,27.0,19.0,5.48221683502197,8.23192310333252,28.0,2.05439999999999,77.353515625,0.0833333333333333
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,3.9375,0.0,2.8125,-0.0154998060315847,0.0,0.0,0.0,1.442999958992,33.532,0.0,0.0185564942657948,11.9989995956421,3.9375,2.8125,106.059997558594,346.704071044922,0.0,0.170788168907166,2.0,1.0,3.46347570419312,0.5,0.0,1.9749,8.0,0.428571428571429
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,16.0168704986572,38.66,0.0,4.16666666666667,0.0,6.0,-0.0186936315149069,0.0,0.0,0.0,1.92999994754791,26.585,1.0,0.0335396826267242,11.9989995956421,4.16666650772095,6.0,94.0489978790283,305.902008056641,0.0,0.229499146342278,3.0,1.0,2.50732326507568,0.40824830532074,1.0,1.3404,7.0,0.5
+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%2C1-2H3,0.0,15.9949207305908,53.42,0.16666667163372,8.44444444444444,0.80820620059967,5.05785123966942,-0.0683171004056931,0.249296993017197,0.0758903026580811,0.0660036280751228,3.03699994087219,81.715,2.0,0.034320455044508,11.8999996185303,8.44444465637207,5.05785131454468,252.191994667053,574.303405761719,1.0,0.138562694191933,4.0,0.0,4.17220067977905,1.03025674819946,4.0,3.5816,16.3718820861678,0.238095238095238
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,15.9959239959717,30.21,0.151374712586403,3.1640625,0.0,1.6,-0.00545046851038933,0.286596477031708,0.0518340393900871,0.0656057596206665,2.06800007820129,42.484,0.0,0.0443980284035206,11.8500003814697,7.69526624679565,4.5,140.096996307373,566.49365234375,0.0,0.102096647024155,1.0,0.0,4.87375020980835,1.03025674819946,2.0,1.793,7.63888888888889,0.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,34.9729766845703,20.23,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0553342513740063,0.222222223877907,0.015625,0.0955731347203255,3.61999988555908,53.1568,,0.0349247679114342,11.9985628128052,3.3950617313385,1.5625,265.329993247986,404.503295898438,,0.171827271580696,1.0,0.0,6.18343162536621,1.15470051765442,1.0,4.6592,10.0833333333333,0.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,12.1502704620361,0.0,0.307846754789352,4.75,0.0,1.82082644628099,0.0,0.675262272357941,0.111542902886868,0.208587795495987,5.95599985122681,87.652,0.0,0.0346421413123608,11.8500003814697,4.75,1.82082641124725,240.219993591309,473.053253173828,0.0,0.148047715425491,0.0,0.0,7.21006488800049,1.16105437278748,0.0,5.7372,12.5347222222222,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,31.9733581542969,83.27,0.0555555559694767,3.6,1.0,1.97530864197531,-0.0600733235478401,0.205950379371643,0.129099443554878,0.445033371448517,1.8289999961853,48.9822,1.0,0.0205419715493917,11.9985847473145,3.59999990463257,1.9753086566925,180.213000297546,358.642669677734,1.0,0.0962210297584534,5.0,3.0,4.00485706329346,0.896162390708923,5.0,2.4257,9.09090909090909,0.0909090909090909
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,12.1101551055908,0.0,0.0833333358168602,3.40828402366864,0.0,2.28571428571429,0.001416519517079,0.131445854902267,0.0589255653321743,0.0883883461356163,3.72900009155273,45.912,0.0,0.0278005301952362,11.8900003433228,3.40828394889832,2.28571438789368,120.109996795654,386.711883544922,0.0,0.0513339079916477,0.0,1.0,6.18956470489502,0.788675129413605,0.0,3.3089,8.1,0.1
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,12.0714285714286,1.0,11.9289940828402,-0.0256960652768612,0.0,0.0,0.0,5.05800008773804,65.652,1.0,0.0248324573040009,11.9989995956421,12.0714282989502,11.928994178772,188.144995689392,579.041748046875,1.0,0.173600748181343,3.0,0.0,3.14548277854919,0.288675129413605,3.0,4.1304,15.0,0.785714285714286
+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%29,0.0,31.9730739593506,172.62,0.181443691253662,8.859375,0.0,5.43751795461074,-0.146365493535995,0.469878643751144,0.0661547183990479,0.158829405903816,-0.305999994277954,103.2505,1.0,0.0279539786279202,11.8500003814697,8.859375,5.43751811981201,420.338994026184,714.744995117188,0.0,0.299098193645477,7.0,0.0,6.09752416610718,4.316565990448,9.0,3.6541,23.6586888657648,0.129032258064516
+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%2C1-4H3,0.142258897423744,16.006893157959,106.87,0.457630306482315,8.02469135802469,0.0,4.02472453641494,0.249525681138039,0.705784499645233,0.182282716035843,0.24728998541832,0.0799999982118607,92.4687,0.0,0.034221462905407,11.9884271621704,8.02469158172607,4.30221223831177,354.20899105072,460.350311279297,1.0,0.297695606946945,7.0,3.0,5.12828254699707,3.06601619720459,7.0,0.372800000000001,21.7027348394768,0.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,4.83950617283951,0.0,3.55555555555556,-0.0075646466575563,0.0,0.0,0.0,2.0699999332428,37.827,0.0,0.0202389992773533,11.9989995956421,4.83950614929199,3.55555558204651,118.070997238159,348.616973876953,0.0,0.190624639391899,2.0,0.0,3.63411474227905,0.5,0.0,2.4902,9.0,0.375
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,34.9729766845703,9.23,0.0370370373129845,4.02216066481994,0.0,1.77514792899408,-0.00238782679662108,0.211374327540398,0.015625,0.0949643030762672,3.94099998474121,58.044,0.0,0.0232744496315718,11.9985513687134,4.02216053009033,1.77514791488647,277.340992927551,403.966552734375,0.0,0.172318279743195,1.0,0.0,5.45521450042725,1.09833323955536,1.0,4.9622,11.0769230769231,0.0769230769230769
+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%2C1-6H2,0.0,78.9233703613281,54.57,0.0,10.6875,0.0,9.5625,-0.225339785218239,0.0,0.0,0.0,5.55000019073486,104.9895,0.0,0.0365833006799221,11.9988422393799,10.6875,9.5625,682.492992401123,701.250549316406,0.0,0.454091250896454,4.0,3.0,4.27224493026733,1.79280209541321,4.0,5.6195,20.0,0.631578947368421
+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%29,0.144337564706802,31.9720706939697,85.75,0.201184466481209,4.0,0.0,2.6508875739645,0.104608587920666,0.142258897423744,0.216506347060204,0.104443646967411,1.39199995994568,41.5945,1.0,0.0577629804611206,11.9964008331299,4.0,2.65088748931885,150.14199924469,287.073486328125,0.0,0.163906037807465,4.0,2.0,4.01960706710815,0.492799282073975,5.0,1.3647,8.1,0.2
+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%2C1-2H3,0.0721687823534012,16.0060291290283,37.3,0.428855359554291,4.74687705456936,0.0,1.92627824019025,0.00141182879451662,0.974374115467072,0.327493518590927,0.701946496963501,3.03500008583069,82.7168,0.0,0.0314736180007458,11.9884271621704,4.74687719345093,1.92627823352814,260.206993103027,426.625030517578,0.0,0.223419904708862,2.0,4.0,5.22660779953003,2.39445400238037,2.0,3.8792,14.5833333333333,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,14.0092802047729,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.0151079334318638,0.20412415266037,0.0240562614053488,0.0518340393900871,0.0130000002682209,40.0038,0.0,0.0540853552520275,11.9935121536255,2.72222232818604,1.70414197444916,112.090997695923,294.887359619141,0.0,0.0511917434632778,2.0,0.0,5.62202215194702,0.760079681873322,2.0,1.1594,7.11111111111111,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,15.9977836608887,18.46,0.125,2.22222222222222,0.0,1.33333333333333,0.181732878088951,0.0,0.0416666679084301,0.0,-0.379999995231628,21.638,0.0,0.0487087555229664,11.9969358444214,2.22222232818604,1.33333337306976,80.0419979095459,204.203659057617,0.0,0.0921870470046997,2.0,0.0,5.14009809494019,0.0,2.0,0.0332,4.16666666666667,0.0
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,18.998405456543,32.59,0.16666667163372,6.25,0.0,4.0,-0.00164225057233125,0.23848395049572,0.0555555559694767,0.0506993904709816,1.80499994754791,67.2338,1.0,0.0371652580797672,11.8500003814697,6.25,4.0,217.157994270325,401.307647705078,0.0,0.137534394860268,2.0,0.0,4.0443320274353,1.23438096046448,2.0,4.1006,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,15.9949178695679,32.67,0.102062076330185,4.0,1.0,2.28571428571429,-0.0200254693627357,0.0589255653321743,0.0320750139653683,0.0143443830311298,0.620999991893768,40.64,1.0,0.0307677891105413,11.8500003814697,4.0,2.28571438789368,128.089997291565,387.295654296875,1.0,0.0992481783032417,3.0,0.0,3.33191919326782,0.402368932962418,3.0,1.8042,8.1,0.2
+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%29,0.069376029074192,15.9989347457886,124.22,0.411866188049316,5.76,1.33748066425323,3.48444444444444,0.116700418293476,0.523541152477264,0.0809129029512405,0.0591005310416222,0.880999982357025,52.2612,2.0,0.0574642196297646,11.8999996185303,5.76000022888184,3.48444437980652,232.110995292664,349.262390136719,1.0,0.34438556432724,7.0,0.0,3.3716356754303,1.39516818523407,6.0,0.8105,13.4320987654321,0.166666666666667
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,31.9720726013184,50.93,0.70710676908493,1.83673469387755,0.0,0.587695133149679,-0.274789959192276,2.00969266891479,1.13841998577118,3.33132171630859,0.759999990463257,42.5706,0.0,0.0341254360973835,11.9945430755615,1.83673465251923,0.87791496515274,177.128000259399,392.221221923828,3.0,0.121336556971073,4.0,0.0,6.52089977264404,1.02923774719238,4.0,0.622,6.50887573964497,0.230769230769231
+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%29,0.0952579379081726,31.9720726013184,145.57,0.287457466125488,5.76,0.504717230796814,3.48444444444444,0.153337508440018,0.464041620492935,0.0902296081185341,0.106034249067307,1.28699994087219,61.8308,2.0,0.0510121583938599,11.9962921142578,5.76000022888184,3.48444437980652,248.178997039795,467.89892578125,0.0,0.277969568967819,6.0,0.0,3.45917582511902,1.44570577144623,6.0,2.8374,13.4320987654321,0.166666666666667
+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%2C17H2,0.0,15.9959239959717,52.32,0.185395404696465,8.3232,0.0,5.12,-0.101462237536907,0.203614637255669,0.0598527938127518,0.0484449155628681,3.10800004005432,76.6129,0.0,0.0467521473765373,11.8500003814697,8.32320022583008,5.11999988555908,238.180994033813,464.954345703125,0.0,0.295127302408218,3.0,0.0,4.8484673500061,0.811611413955688,3.0,3.139,15.39,0.25
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,16.0169315338135,55.05,0.0833333358168602,4.13265306122449,0.0,2.21453287197232,0.00772737246006727,0.107038088142872,0.0277777779847383,0.0237628296017647,2.23900008201599,41.816,0.0,0.0348900444805622,11.9989995956421,8.18685150146484,10.2857141494751,146.080996513367,422.764953613281,0.0,0.189124897122383,3.0,1.0,3.60853624343872,0.636082768440247,1.0,2.1266,9.09090909090909,0.181818181818182
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,18.998405456543,32.67,0.0833333358168602,4.13265306122449,1.0,2.5,-0.023359015583992,0.131445854902267,0.0277777779847383,0.0229216124862432,0.526000022888184,40.598,1.0,0.0290476866066456,11.8500003814697,4.13265323638916,2.5,147.087996482849,294.155670166016,1.0,0.123638525605202,3.0,0.0,3.33049559593201,0.6910440325737,3.0,1.9433,9.09090909090909,0.181818181818182
+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%29,0.0,31.9753112792969,397.28,0.368499606847763,17.40234375,0.0,10.3834990593926,-0.176460549235344,0.840221405029297,0.133306607604027,0.261664479970932,-2.98799991607666,195.8148,2.0,0.0452291667461395,11.9989995956421,17.40234375,10.3834991455078,820.647989273071,703.15380859375,0.0,0.315759271383286,16.0,0.0,6.27501201629639,8.41408634185791,20.0,5.75040000000001,45.5253963988175,0.147540983606557
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,31.972677230835,88.67,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.0670000016689301,20.9001,0.0,0.0662929937243462,11.9993934631348,1.33333337306976,,72.0920009613037,201.293426513672,0.0,0.169874057173729,3.0,0.0,5.29424524307251,0.577350258827209,3.0,-0.1903,4.0,0.0
+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%29,0.150193259119987,78.9183349609375,122.9,0.824619114398956,11.3126101586284,1.01408660411835,4.74542758279783,0.133059337735176,1.92423570156097,0.379350036382675,0.698858499526978,3.38199996948242,160.3826,1.0,0.0358218960464001,11.9942388534546,11.3126106262207,4.74542760848999,614.28598690033,853.40966796875,2.0,0.285049259662628,8.0,5.0,5.73564863204956,4.4553074836731,8.0,4.06100000000001,31.5918367346939,0.102040816326531
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.125307783484459,31.9720726013184,100.09,0.219416096806526,4.02216066481994,0.200000002980232,2.08333333333333,0.140568628907204,0.389442652463913,0.0778684094548225,0.0824442580342293,1.74300003051758,48.638,0.0,0.0359554179012775,11.9885187149048,4.02216053009033,2.08333325386047,192.154997825623,404.211395263672,0.0,0.277896583080292,3.0,1.0,3.41803908348083,0.833333313465118,3.0,2.8345,9.55102040816327,0.142857142857143
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0353553406894207,16.0061416625977,82.33,0.260491460561752,2.72222222222222,1.41421353816986,1.46938775510204,-0.225979670882225,0.300349175930023,0.0460565350949764,0.0264359842985868,-0.976999998092651,22.9322,2.0,0.0440964922308922,11.9888429641724,2.72222232818604,1.4693877696991,126.05099773407,192.062728881836,1.0,0.413482546806335,6.0,0.0,3.16333985328674,0.6910440325737,6.0,-0.5666,7.11111111111111,0.111111111111111
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,15.9949178695679,32.67,0.0,4.7603305785124,1.0,3.11111111111111,-0.0211227033287287,0.0,0.0,0.0,1.74500000476837,38.2332,1.0,0.0258482582867146,11.8999996185303,4.76033067703247,3.11111116409302,128.089997291565,377.758728027344,1.0,0.097317636013031,3.0,0.0,3.34996628761292,0.20412415266037,3.0,1.8718,8.1,0.1
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,19.0020332336426,0.0,0.0,1.63265306122449,0.0,5.33333333333333,0.112854935228825,0.0,0.0,0.0,2.26300001144409,12.03,0.0,0.0439442284405231,11.9978256225586,1.63265311717987,5.33333349227905,100.013996124268,226.987075805664,0.0,0.436948537826538,0.0,0.0,2.44442057609558,1.56066012382507,0.0,1.5182,6.0,0.2
+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%2C1-2H3,0.0,15.9959239959717,44.48,0.151374712586403,7.69526627218935,0.0,4.5,-0.00545046851038933,0.286596477031708,0.0518340393900871,0.0656057596206665,2.06800007820129,79.3284,0.0,0.0443980284035206,11.8500003814697,7.69526624679565,4.5,238.180994033813,566.49365234375,0.0,0.102096647024155,3.0,0.0,4.87375020980835,1.03025674819946,3.0,3.4564,15.39,0.2
+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%2C1H3,0.0,15.9959230422974,60.16,0.175925925374031,4.83555555555556,0.0,1.98347107438017,-0.0419346615672112,0.445511013269424,0.0642361119389534,0.129106134176254,0.479000002145767,68.8984,0.0,0.0372312068939209,11.9933423995972,4.83555555343628,1.98347103595734,226.169994354248,370.088806152344,0.0,0.19644983112812,3.0,0.0,5.59734344482422,1.33241188526154,3.0,2.3526,13.005,0.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,34.970157623291,0.0,0.16666667163372,4.68,0.0,2.75,-2.13390758290188e-05,0.262891709804535,0.0555555559694767,0.0907718539237976,2.96199989318848,61.898,0.0,0.0276620797812939,11.9985237121582,4.67999982833862,2.75,215.037994384766,448.724578857422,0.0,0.121443696320057,0.0,0.0,6.30665922164917,0.910683631896973,0.0,4.6604,10.5155555555556,0.0666666666666667
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,16.0059261322021,20.31,0.0,3.9375,0.0,2.8125,-0.0183780789375305,0.0,0.0,0.0,0.698000013828278,33.602,0.0,0.024898724630475,11.9886980056763,3.9375,2.8125,102.071997642517,340.897766113281,1.0,0.278118669986725,2.0,0.0,4.32838153839111,0.5,2.0,0.8747,8.0,0.428571428571429
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,16.0060234069824,37.3,0.0,4.0,0.0,4.0,-0.0898998230695724,0.0,0.0,0.0,-0.0439999997615814,17.8328,0.0,0.0634371489286423,11.9888439178467,4.0,4.0,68.0309982299805,177.228469848633,0.0,0.228288814425468,2.0,0.0,3.27396249771118,0.0,2.0,0.257,5.0,0.25
+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%2C6H2,0.0912870913743973,15.9949188232422,45.56,0.253436774015427,4.48148148148148,1.0,2.08333333333333,-0.054858572781086,0.286596477031708,0.111313574016094,0.10412809252739,0.165000006556511,46.4932,1.0,0.0321351885795593,11.9884614944458,4.48148155212402,2.08333325386047,166.118996620178,378.296234130859,1.0,0.0949476137757301,4.0,1.0,3.50734829902649,0.469416111707687,4.0,1.8378,9.55102040816327,0.142857142857143
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,16.0169334411621,114.37,0.0,4.7603305785124,2.37841415405273,4.48,-0.145895257592201,0.0,0.0,0.0,-0.790000021457672,33.5824,1.0,0.0370309688150883,11.9989995956421,4.76033067703247,4.48000001907349,142.053997993469,290.715942382812,1.0,0.237160116434097,7.0,0.0,3.15979909896851,0.879652798175812,5.0,-0.1611,10.0,0.444444444444444
+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%29,0.0430331490933895,14.0089263916016,56.94,0.37359693646431,3.53875236294896,1.0,1.546875,-0.0481136068701744,0.648104131221771,0.219020053744316,0.315344512462616,0.861999988555908,52.9034,0.0,0.0512381680309772,11.9944229125977,3.53875231742859,1.546875,176.137996673584,397.844543457031,1.0,0.109640255570412,2.0,3.0,5.55966711044312,0.894173979759216,3.0,1.2951,9.2421875,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,34.9688529968262,26.02,0.0833333358168602,2.52,0.0,1.8,-0.0010634494246915,0.16666667163372,0.0277777779847383,0.0475345477461815,0.901000022888184,35.8644,,0.0469085648655891,11.8500003814697,2.51999998092651,1.79999995231628,121.525997161865,330.909484863281,,0.111129604279995,1.0,0.0,5.52943229675293,0.577350258827209,1.0,1.9222,6.125,0.0
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,15.9949216842651,13.67,0.287457466125488,12.0,0.0,6.76,0.134300261735916,0.22488921880722,0.0919278040528297,0.0573041327297688,6.34200000762939,120.8397,0.0,0.0380934104323387,11.9932527542114,12.0,6.76000022888184,342.291991233826,764.865051269531,1.0,0.0761179253458977,1.0,0.0,5.54172658920288,1.35956633090973,1.0,4.579,22.68,0.266666666666667
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,16.016996383667,85.95,0.0833333358168602,4.296875,0.0,2.77777777777778,0.0082709826529026,0.096225045621395,0.0277777779847383,0.0263114888221025,1.91999995708466,40.281,0.0,0.0453014113008976,11.9989995956421,4.296875,2.77777767181396,162.079996109009,236.92057800293,0.0,0.266848087310791,3.0,0.0,3.52197456359863,1.0,2.0,0.4815,10.0833333333333,0.166666666666667
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,15.9979419708252,44.08,0.0,2.25,0.0,4.0,-0.00116690469440073,0.0,0.0,0.0,0.617999970912933,20.5525,0.0,0.0664771348237991,11.9965486526489,2.25,4.0,66.0389986038208,223.405136108398,0.0,0.179498732089996,2.0,0.0,4.28852653503418,0.40824830532074,2.0,0.7077,5.0,0.25
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,16.0168170928955,32.67,0.0833333358168602,3.2396694214876,1.0,1.70414201183432,-0.0169413592666388,0.142258897423744,0.0645497217774391,0.0934172347187996,1.27799999713898,33.5942,1.0,0.0241135749965906,11.9989995956421,3.23966932296753,1.70414197444916,116.078997612,339.218414306641,1.0,0.173909738659859,3.0,1.0,3.34796524047852,0.402368932962418,3.0,1.4801,7.11111111111111,0.111111111111111
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,16.0059242248535,17.07,0.0,4.0,0.0,4.0,0.0135728493332863,0.0,0.0,0.0,0.816999971866608,20.878,0.0,0.0376202277839184,11.988787651062,4.0,4.0,64.0429983139038,233.523712158203,0.0,0.22631847858429,1.0,0.0,3.37411117553711,0.0,1.0,0.7614,5.0,0.25
+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%29,0.0456435456871986,15.9949207305908,79.06,0.283505767583847,7.51300728407908,1.88988161087036,3.50459707950243,-0.0286766160279512,0.469534516334534,0.102765679359436,0.146612524986267,1.74800002574921,78.8254,0.0,0.0502805076539516,11.8500003814697,7.51300716400146,3.50459718704224,266.198994636536,547.626708984375,1.0,0.163799896836281,4.0,3.0,4.85898208618164,0.946699976921082,5.0,1.7829,15.8790170132325,0.217391304347826
+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%2C1-2H3,0.117851130664349,31.9720726013184,48.81,0.20412415266037,7.55555555555556,0.63245552778244,4.89795918367347,0.0686743706464767,0.117851130664349,0.108178533613682,0.04837891086936,1.11800003051758,79.4177,0.0,0.0380680821835995,11.9883604049683,7.55555534362793,4.89795923233032,242.241996765137,516.706420898438,2.0,0.109193965792656,2.0,0.0,5.79819917678833,0.945705771446228,3.0,1.2942,14.409972299169,0.315789473684211
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,18.998405456543,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.0157875139266253,0.0,0.0,0.0,0.479000002145767,28.8315,1.0,0.052269134670496,11.9989995956421,4.83950614929199,3.55555558204651,129.049997329712,187.930511474609,1.0,0.233528703451157,5.0,0.0,3.18545818328857,0.5,5.0,0.4321,9.0,0.5
+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,0.0,34.9729804992676,0.0,0.16666667163372,6.18549346016647,0.0,3.98615916955017,0.012772997841239,0.262891709804535,0.0555555559694767,0.095069095492363,4.05600023269653,85.037,0.0,0.0180052202194929,11.9985179901123,6.18549346923828,3.98615908622742,345.418991088867,800.648498535156,0.0,0.306619226932526,0.0,1.0,6.19721698760986,2.37293410301208,0.0,6.4955,15.39,0.15
+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%29,0.0,15.9979333877563,108.2,0.136082768440247,7.1358024691358,0.872871577739716,5.12,0.321773022413254,0.368390560150146,0.0500000007450581,0.0781284347176552,-1.40199995040894,59.5068,2.0,0.0625545755028725,11.994402885437,7.13580226898193,5.11999988555908,252.144994735718,318.850402832031,2.0,0.283178865909576,6.0,0.0,4.39067077636719,1.56294882297516,6.0,-1.8507,15.39,0.2
+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%2C1-2H3,0.0,31.9720726013184,84.42,0.0833333358168602,6.80529300567108,1.0,5.0176,-0.00254242424853146,0.125,0.0277777779847383,0.0518641658127308,-0.549000024795532,62.786,1.0,0.0270076207816601,11.9989995956421,6.80529308319092,5.01760005950928,244.186996459961,560.290771484375,1.0,0.297354847192764,6.0,0.0,3.18716621398926,1.77216470241547,6.0,2.3943,15.0588235294118,0.352941176470588
+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%29,0.0,31.9735279083252,172.62,0.184249803423882,8.859375,0.0,5.25777777777778,0.0686078891158104,0.438664078712463,0.0666533038020134,0.149838209152222,-0.305999994277954,103.472,1.0,0.0360491201281548,11.9989995956421,8.859375,5.25777769088745,420.338994026184,574.226745605469,0.0,0.315589606761932,7.0,0.0,5.8050422668457,4.23710632324219,9.0,3.9196,23.6586888657648,0.129032258064516
+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%2C1-6H3,0.0416666679084301,16.0029983520508,118.98,0.492096543312073,14.6319444444444,0.333333343267441,6.43681025275899,0.250449061393738,1.11555051803589,0.277948379516602,0.577194035053253,2.32800006866455,159.4301,0.0,0.0430046617984772,11.8999996185303,14.6319446563721,6.43681001663208,568.367985725403,736.251586914062,1.0,0.293956637382507,9.0,8.0,4.87895727157593,2.90588569641113,9.0,4.3232,33.884214910454,0.204081632653061
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,15.9959211349487,58.71,0.151374712586403,4.02216066481994,0.333333343267441,1.92,-0.031903263181448,0.24254684150219,0.0455728359520435,0.0585863515734673,2.7039999961853,50.565,0.0,0.0337507426738739,11.8500003814697,4.02216053009033,1.91999995708466,168.110996246338,383.356964111328,0.0,0.210926845669746,3.0,0.0,3.77670311927795,0.772165536880493,1.0,2.6662,9.55102040816327,0.0714285714285714
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0527046285569668,16.0169353485107,100.23,0.207336157560349,6.07438016528926,3.39886260032654,3.02972651605232,-0.0859729424118996,0.325655966997147,0.102627165615559,0.118362203240395,-0.568000018596649,55.2945,2.0,0.0266882460564375,11.9989995956421,6.07438039779663,3.02972650527954,216.115996360779,477.296783447266,3.0,0.244878560304642,8.0,2.0,3.36930584907532,1.14675068855286,9.0,0.2911,14.0625,0.3125
+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%29,0.03125,15.9959230422974,49.66,0.396968424320221,5.17479191438763,0.0,2.4,0.000485346652567387,0.71921294927597,0.136760577559471,0.194826200604439,1.26800000667572,70.7083,1.0,0.0393527820706367,11.8500003814697,5.17479181289673,2.40000009536743,226.169994354248,364.721618652344,0.0,0.19425031542778,3.0,0.0,4.79007482528687,1.34915363788605,3.0,3.5059,13.005,0.05
+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%29,0.0,31.9720726013184,107.7,0.16666667163372,8.39273356401384,0.0,5.5,0.00239838822744787,0.201184466481209,0.0555555559694767,0.0730179771780968,-0.245000004768372,89.1756,2.0,0.0435719341039658,11.9961776733398,8.39273357391357,5.5,316.252994537354,436.578216552734,0.0,0.206789791584015,6.0,0.0,4.76491069793701,2.42410349845886,6.0,4.816,19.3263888888889,0.166666666666667
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,15.0588235294118,1.0,15.0,-0.0256960652768612,0.0,0.0,0.0,6.7649998664856,79.503,1.0,0.0261978451162577,11.9989995956421,15.0588235855103,15.0,224.177994728088,625.566467285156,1.0,0.173629969358444,3.0,0.0,3.14575481414795,0.288675129413605,3.0,5.3007,18.0,0.823529411764706
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,16.0169315338135,96.98,0.0,4.83950617283951,1.0,3.55555555555556,-0.0194794684648514,0.0,0.0,0.0,-0.857999980449677,29.9423,1.0,0.0648353025317192,11.9989995956421,4.83950614929199,3.55555558204651,126.05099773407,216.383148193359,1.0,0.233517661690712,6.0,0.0,3.2210738658905,0.5,6.0,-0.5451,9.0,0.5
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,12.1500682830811,0.0,0.102062076330185,2.34375,0.0,1.5,-1.5397899915115e-05,0.102062076330185,0.0320750139653683,0.0320750139653683,2.47399997711182,31.179,,0.0306804925203323,11.8500003814697,2.34375,1.5,84.076997756958,345.859283447266,,0.0899037942290306,0.0,0.0,5.76818132400513,0.288675129413605,0.0,1.995,5.14285714285714,0.0
+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%2C1-4H3,0.0,16.0066528320312,94.34,0.0,9.46745562130178,0.0,5.51770095793419,0.0978848561644554,0.0,0.0,0.0,1.02699995040894,92.9477,0.0,0.0311541389673948,11.9884271621704,9.46745586395264,5.51770114898682,338.209991455078,509.094299316406,1.0,0.294287651777267,6.0,2.0,5.13697290420532,2.53575944900513,6.0,1.1616,22.2908093278464,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,15.9949159622192,41.11,,2.25,1.0,4.0,0.00920144189149141,,,,0.23199999332428,20.071,1.0,0.0381837747991085,11.9938325881958,2.25,4.0,68.0349988937378,347.608459472656,0.0,0.125091403722763,2.0,0.0,3.32837200164795,,2.0,0.7317,5.0,0.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,34.970157623291,43.37,0.0833333358168602,9.8336483931947,0.0,6.81656804733728,0.125722497701645,0.107038088142872,0.0277777779847383,0.0320644564926624,3.21099996566772,78.7265,0.0,0.0436110831797123,11.9985179901123,9.83364868164062,6.81656789779663,285.064992904663,461.967834472656,1.0,0.258930623531342,2.0,0.0,3.77535319328308,0.945705771446228,3.0,2.0432,17.0526315789474,0.473684210526316
+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%29,0.0684653222560883,31.9720726013184,106.39,0.287457466125488,5.55765595463138,1.5,3.02972651605232,-0.151890367269516,0.397697448730469,0.137453347444534,0.165573254227638,1.67499995231628,62.9018,2.0,0.0445051863789558,11.9962682723999,5.55765581130981,3.02972650527954,228.191997528076,373.665405273438,1.0,0.259288936853409,6.0,0.0,3.32342195510864,1.00886201858521,7.0,2.455,12.4567474048443,0.176470588235294
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0645497217774391,31.972677230835,56.62,0.235702261328697,1.85185185185185,0.5,0.96,-0.0210218951106071,0.117851130664349,0.151152268052101,0.0866025388240814,-0.0450000017881393,30.46,0.0,0.0494871474802494,11.9985370635986,1.85185182094574,0.959999978542328,108.125,325.617919921875,1.0,0.14726722240448,2.0,1.0,6.20124530792236,0.471404522657394,3.0,0.7088,5.14285714285714,0.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,15.995922088623,41.82,0.151374712586403,5.36507936507936,0.0,2.76543209876543,-0.0879223123192787,0.251375645399094,0.0518340393900871,0.0675251036882401,2.29200005531311,60.5638,1.0,0.041706096380949,11.8500003814697,5.36507940292358,2.76543211936951,190.136995315552,397.837921142578,0.0,0.283342331647873,3.0,0.0,4.77080821990967,0.75809121131897,3.0,2.7624,11.484375,0.125
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,78.9185180664062,38.69,0.0,2.56,0.0,1.2409972299169,0.0,0.0,0.0,0.0,1.72500002384186,34.2298,0.0,0.0267200320959091,11.9989070892334,2.0,0.0,132.073996543884,227.379013061523,0.0,0.0745517313480377,3.0,0.0,5.45749759674072,0.0,3.0,1.1209,6.69421487603306,0.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,34.9688529968262,0.0,0.102062076330185,2.34375,0.0,1.5,-0.000310150673612952,0.102062076330185,0.0320750139653683,0.0363696478307247,1.60399997234344,31.452,,0.0303737428039312,11.8500003814697,2.34375,1.5,107.518997192383,305.505401611328,,0.101906009018421,0.0,0.0,5.88618183135986,0.288675129413605,0.0,2.34,5.14285714285714,0.0
+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%29,0.246399641036987,31.9742660522461,220.4,0.367851138114929,8.44444444444444,0.0,5.7315296566077,0.00632217526435852,0.308222562074661,0.284187465906143,0.277662605047226,-0.250999987125397,86.6239,0.0,0.0598057955503464,11.9985609054565,8.44444465637207,5.731529712677,316.356000900269,524.523742675781,0.0,0.14423705637455,9.0,4.0,5.40211343765259,1.21886551380157,11.0,1.2275,16.3718820861678,0.380952380952381
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,31.9720706939697,93.07,0.0,5.76,0.0,5.53086419753086,0.0223692487925291,0.0,0.0,0.0,-1.49500000476837,42.1196,0.0,0.0403892807662487,11.9963550567627,5.76000022888184,5.53086423873901,150.137998580933,263.029907226562,0.0,0.295259267091751,2.0,1.0,4.083909034729,0.569035589694977,3.0,-1.51,10.0,0.555555555555556
+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%29,0.0,31.9730758666992,300.12,0.427491962909698,18.0697278911565,0.0,10.5024005486968,-0.193650022149086,0.787201344966888,0.147771224379539,0.211281001567841,1.7610000371933,193.9072,5.0,0.0399847440421581,11.8500003814697,18.0697269439697,10.5024003982544,710.563988685608,1011.57415771484,0.0,0.298490583896637,14.0,0.0,5.68001699447632,5.53934621810913,16.0,8.5472,41.6288088642659,0.157894736842105
+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%29,0.0322748608887196,15.9959297180176,79.87,0.417703211307526,11.1111111111111,1.4633172750473,6.84297520661157,-0.06329395622015,0.490369111299515,0.176365107297897,0.154757931828499,1.05599999427795,98.3364,1.0,0.0510068982839584,11.8999996185303,11.1111106872559,6.84297513961792,330.241992950439,690.268188476562,2.0,0.165755107998848,4.0,1.0,4.3419451713562,1.21886551380157,5.0,1.7483,20.7270408163265,0.285714285714286
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,31.973072052002,82.33,0.20412415266037,5.915,0.0,3.5,0.335050463676453,0.131094351410866,0.0912870913743973,0.0787234753370285,0.188999995589256,60.5334,0.0,0.0380038656294346,11.8999996185303,5.91499996185303,3.5,232.244998931885,396.79931640625,2.0,0.148180171847343,6.0,0.0,5.98605394363403,0.606493055820465,6.0,0.4597,11.484375,0.1875
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,12.1100559234619,0.0,0.0,2.25,0.0,4.0,-7.99172357801581e-06,0.0,0.0,0.0,2.34800004959106,25.011,0.0,0.0297233257442713,11.8900003433228,2.25,4.0,60.0549983978271,330.000122070312,0.0,0.0612239465117455,0.0,0.0,5.24886846542358,0.40824830532074,0.0,1.7485,5.0,0.25
+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%2C1-3H3,0.127240225672722,16.0008010864258,97.5,0.383276641368866,6.06375,0.0,2.80612244897959,-0.0446508452296257,0.594116032123566,0.225366085767746,0.301487296819687,0.0179999992251396,78.0545,0.0,0.0428452081978321,11.9961776733398,6.06374979019165,2.80612254142761,302.176992416382,416.970458984375,1.0,0.296647399663925,6.0,3.0,5.16755723953247,2.87230467796326,6.0,-0.240499999999999,17.8112,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,14.0030784606934,26.02,0.0555555559694767,2.93877551020408,0.0,1.75,0.000671955232974142,0.222222223877907,0.020833333954215,0.0745281279087067,1.5,45.0654,0.0,0.0348951853811741,11.8900003433228,2.93877553939819,1.75,122.105997085571,338.340362548828,0.0,0.0673320740461349,1.0,0.0,5.95733261108398,0.942809045314789,1.0,2.194,8.1,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,16.0060234069824,26.3,0.0,3.2,0.0,5.33333333333333,-0.0115832202136517,0.0,0.0,0.0,0.694000005722046,21.963,0.0,0.0379710532724857,11.988787651062,3.20000004768372,5.33333349227905,80.0419979095459,271.535034179688,0.0,0.336067348718643,2.0,0.0,3.58210253715515,0.40824830532074,2.0,0.693,6.0,0.4
+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%29,0.0,16.0007858276367,124.83,0.0,6.45333333333333,0.0,8.33333333333333,0.63241720199585,0.0,0.0,0.0,-1.79100000858307,34.7782,0.0,0.0756580680608749,11.9963550567627,6.45333337783813,8.33333301544189,182.066995620728,90.5170059204102,1.0,0.292727530002594,3.0,0.0,3.88559365272522,1.42886900901794,6.0,-6.879,13.0,0.5
+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%29,0.0430331490933895,14.0089273452759,56.94,0.348110347986221,3.7856,1.0,1.64571428571429,-0.0502743944525719,0.713029801845551,0.20159113407135,0.365496009588242,1.15900003910065,57.6404,0.0,0.0438681244850159,11.994402885437,3.78559994697571,1.6457142829895,188.148996353149,378.118011474609,1.0,0.109662301838398,2.0,4.0,5.57931518554688,1.09929239749908,3.0,1.6035,10.1730103806228,0.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,19.0004081726074,32.67,0.0,4.0,1.0,5.53086419753086,0.0863198786973953,0.0,0.0,0.0,1.57299995422363,29.097,1.0,0.0176396463066339,11.9989995956421,4.0,5.53086423873901,149.050995826721,322.173034667969,1.0,0.40356320142746,3.0,0.0,3.09465622901917,1.76478433609009,3.0,1.552,10.0,0.444444444444444
+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%29,0.0,15.9987049102783,75.96,0.0,5.625,1.0,7.90123456790123,0.0491924658417702,0.0,0.0,0.0,-0.247999995946884,38.6783,1.0,0.05313391238451,11.9963550567627,5.625,7.90123462677002,148.076996803284,225.167343139648,1.0,0.279163718223572,4.0,0.0,3.73891568183899,1.10517168045044,5.0,-1.0504,11.0,0.4
+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%29,0.0559016987681389,19.001256942749,113.04,0.16666667163372,9.20918367346939,1.21644043922424,9.58579881656805,0.115501619875431,0.165963649749756,0.0645284727215767,0.0581285208463669,1.34500002861023,70.3366,1.0,0.0443929992616177,11.9974336624146,9.20918369293213,9.58579921722412,289.155993461609,449.654510498047,1.0,0.422291845083237,5.0,0.0,3.13346838951111,2.66583180427551,6.0,1.5092,19.047619047619,0.428571428571429
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,34.9710578918457,20.23,0.0555555559694767,2.93877551020408,0.0,1.75,-0.0263081453740597,0.222222223877907,0.020833333954215,0.0801852867007256,2.46600008010864,43.1368,,0.0367430001497269,11.9985628128052,2.93877553939819,1.75,194.423995018005,306.240386962891,,0.150100141763687,1.0,0.0,5.6944317817688,0.952529728412628,1.0,3.3524,8.1,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0416666679084301,15.9977836608887,26.3,0.0,1.0,0.0,0.444444444444444,-0.0431030578911304,0.0,0.0,0.0,-0.138999998569489,15.576,0.0,0.0701478123664856,11.9970207214355,1.0,0.444444447755814,68.0309982299805,142.621109008789,0.0,0.263769000768661,2.0,0.0,3.26224732398987,0.288675129413605,2.0,-0.0667,3.2,0.0
+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%29,0.0416666679084301,14.0050926208496,55.43,0.361111104488373,3.7856,0.0,1.64571428571429,-0.041881013661623,0.667927622795105,0.160207107663155,0.256880134344101,1.28199994564056,60.7471,0.0,0.0455288849771023,11.8500003814697,3.78559994697571,1.6457142829895,186.152996063232,387.651123046875,0.0,0.110833071172237,1.0,3.0,5.82257175445557,1.07690334320068,1.0,2.4371,10.1730103806228,0.0
+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%29,0.0279508493840694,15.995924949646,77.54,0.451723903417587,5.080078125,0.0,2.49215792320173,0.0194474253803492,0.84148120880127,0.14139948785305,0.20923838019371,1.80200004577637,66.6002,1.0,0.0426312126219273,11.9989995956421,5.080078125,2.49215793609619,242.172994613647,395.136505126953,0.0,0.186427906155586,5.0,0.0,4.56927442550659,2.02133393287659,5.0,1.327,13.9591836734694,0.0476190476190476
+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%2C1-2H3,0.0721687823534012,15.9989414215088,94.83,0.42502373456955,6.25,0.0,2.48601989116157,0.0700110420584679,1.11664521694183,0.33823236823082,0.772049725055695,1.02100002765656,95.0484,0.0,0.0464386381208897,11.8999996185303,6.25,2.48601984977722,332.225991249084,405.650970458984,0.0,0.19003514945507,5.0,4.0,4.53787565231323,3.17036509513855,5.0,1.5576,19.3222354340071,0.0689655172413793
+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%29,0.102062076330185,31.9720726013184,118.68,0.274971663951874,5.78,0.400000005960464,2.88,-0.0291728228330612,0.544827580451965,0.148484319448471,0.181132480502129,3.32699990272522,68.9229,0.0,0.0468985363841057,11.9962186813354,5.78000020980835,2.88000011444092,266.216996192932,445.469604492188,0.0,0.209605023264885,5.0,0.0,4.10147190093994,1.3717850446701,4.0,3.182,13.9591836734694,0.0952380952380952
+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%2C7-10H2,0.102062076330185,31.9720726013184,112.31,0.377033710479736,7.70914127423823,1.06365919113159,3.75887573964497,0.108117580413818,0.580272614955902,0.182595908641815,0.181140303611755,3.39000010490417,91.5052,0.0,0.0404641032218933,11.9943323135376,7.70914125442505,3.75887584686279,328.267994880676,734.107421875,1.0,0.209620893001556,6.0,0.0,4.11079978942871,1.43883216381073,5.0,3.6913,17.4156378600823,0.111111111111111
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,15.9982576370239,67.77,0.0,2.25,0.0,4.0,0.049066536128521,0.0,0.0,0.0,-3.34999990463257,15.5826,0.0,0.0641298294067383,11.9966878890991,2.25,4.0,70.0269985198975,133.906097412109,0.0,0.292110592126846,1.0,0.0,3.3654956817627,0.40824830532074,2.0,-3.0218,5.0,0.25
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0288675129413605,15.9959201812744,63.64,0.248005643486977,2.93877551020408,0.81649661064148,1.55017301038062,0.0779091194272041,0.318447262048721,0.0706449747085571,0.0652283281087875,0.834999978542328,36.767,0.0,0.0363070294260979,11.993597984314,2.93877553939819,1.55017304420471,134.073997497559,307.287536621094,0.0,0.23879100382328,3.0,0.0,3.56071877479553,0.897568464279175,2.0,1.1599,8.1,0.1
+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,0.937809228897095,34.9789161682129,0.0,3.41489005088806,2.22222222222222,0.0,0.473372781065089,-0.516125321388245,10.5035638809204,3.85983943939209,12.4850835800171,5.97900009155273,92.452,0.0,0.00107384938746691,11.9985313415527,2.22222232818604,0.473372787237167,510.092987060547,464.132476806641,0.0,0.226789236068726,0.0,1.0,9.5758123397827,4.779700756073,0.0,5.8616,13.44,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,16.0168151855469,32.67,0.0,2.25,1.0,4.0,-0.0309791192412376,0.0,0.0,0.0,-0.275000005960464,19.482,1.0,0.0286515969783068,11.9989995956421,2.25,4.0,68.0349988937378,281.120910644531,1.0,0.173324480652809,3.0,0.0,2.82572150230408,0.40824830532074,3.0,0.2294,5.0,0.25
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,30.973762512207,36.6,0.0,3.6,0.0,1.97530864197531,-0.39861935377121,0.0,0.0,0.0,-0.560999989509583,48.6675,0.0,0.0284951366484165,11.9935503005981,3.59999990463257,1.9753086566925,161.059998512268,414.45166015625,3.0,0.273273646831512,4.0,0.0,4.56174325942993,1.46225047111511,4.0,0.7793,11.0,0.3
+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%29,0.0589255653321743,16.0059280395508,99.73,0.151374712586403,5.0242214532872,1.59054148197174,3.32409972299169,-0.118189662694931,0.243120849132538,0.0558150969445705,0.0539997443556786,-1.98099994659424,45.3086,2.0,0.0575626194477081,11.988697052002,5.02422142028809,3.32409977912903,172.106997489929,363.756011962891,1.0,0.29493373632431,6.0,2.0,4.4594988822937,1.04433107376099,6.0,0.0689000000000001,11.0769230769231,0.230769230769231
+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%2C1-2H3,0.0721687823534012,34.969856262207,104.14,0.508357048034668,14.6319444444444,0.0,6.95155709342561,0.226067692041397,1.22368335723877,0.366010159254074,0.80411422252655,4.6230001449585,171.9546,0.0,0.0311182681471109,11.8999996185303,14.6319446563721,6.95155715942383,601.291984558105,968.106994628906,1.0,0.261738836765289,7.0,4.0,4.55031681060791,3.996497631073,7.0,5.41540000000001,35.3107638888889,0.270833333333333
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,34.9720077514648,47.58,0.0370370373129845,4.68,0.0,2.02040816326531,-0.168950691819191,0.200526431202888,0.015625,0.0864933356642723,2.40599989891052,55.912,0.0,0.0404105894267559,11.9985437393188,4.67999982833862,2.02040815353394,265.913993835449,358.513031005859,0.0,0.162714838981628,2.0,0.0,4.90178108215332,1.04196584224701,2.0,4.04356,12.0714285714286,0.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,16.0169315338135,73.13,0.0,5.625,1.0,6.4,0.0711429193615913,0.0,0.0,0.0,-0.773000001907349,40.7296,1.0,0.0392620712518692,11.9989995956421,5.625,6.40000009536743,148.076996803284,300.808929443359,1.0,0.173882409930229,5.0,2.0,3.36466026306152,1.0206207036972,5.0,-0.2686,11.0,0.5
+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%2C4-5H2,0.0625,15.995922088623,45.82,0.315235257148743,3.7856,0.0,1.55555555555556,-0.00350326765328646,0.563661098480225,0.148308381438255,0.219811335206032,4.86499977111816,60.178,0.0,0.0277709923684597,11.8500003814697,3.78559994697571,1.55555558204651,190.136995315552,459.908813476562,0.0,0.162112727761269,2.0,1.0,3.88489055633545,1.04994332790375,0.0,3.3698,10.1730103806228,0.0588235294117647
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,34.9693794250488,85.49,0.0,7.63888888888889,1.41421353816986,5.32544378698225,3.78514705516864e-05,0.0,0.0,0.0,-0.291000008583069,45.2376,2.0,0.052713505923748,11.9985771179199,7.63888883590698,5.32544374465942,185.525996208191,313.242065429688,1.0,0.236419677734375,6.0,0.0,3.394291639328,0.402368932962418,6.0,0.1149,12.0,0.545454545454545
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,15.9982585906982,53.31,0.0,3.2,0.0,5.33333333333333,-0.0234279092401266,0.0,0.0,0.0,0.9200000166893,21.9815,0.0,0.0523997507989407,11.9965486526489,3.20000004768372,5.33333349227905,82.0379981994629,166.99299621582,0.0,0.294877767562866,3.0,0.0,3.96614265441895,0.40824830532074,3.0,0.5157,6.0,0.4
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,15.9974174499512,12.53,0.0,1.0,0.0,0.326530612244898,-0.000477831112220883,0.0,0.0,0.0,0.628000020980835,20.031,0.0,0.0346237756311893,11.9969358444214,1.0,0.639999985694885,64.0429983139038,264.776397705078,0.0,0.0952931940555573,1.0,1.0,4.48481035232544,0.20412415266037,1.0,0.7952,3.2,0.2
+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%29,0.144337564706802,34.970157623291,63.68,0.23814482986927,9.27392257121987,0.0,5.04166666666667,0.271440804004669,0.378629595041275,0.124648496508598,0.174257785081863,2.28600001335144,96.5842,1.0,0.0333917364478111,11.9985103607178,9.27392292022705,5.04166650772095,363.114991188049,552.393493652344,0.0,0.277164787054062,4.0,3.0,5.00184106826782,1.54731369018555,4.0,4.3926,19.7530864197531,0.185185185185185
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,16.0168724060059,61.69,0.0833333358168602,4.0,0.0,2.28571428571429,-0.00091782386880368,0.117851130664349,0.0277777779847383,0.0263114888221025,0.319999992847443,37.3062,1.0,0.0531482957303524,11.9989995956421,4.0,2.28571438789368,132.077997207642,322.294036865234,0.0,0.130157008767128,4.0,0.0,3.33899903297424,0.40824830532074,4.0,1.8856,8.1,0.2
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,15.9977855682373,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0549362823367119,0.0721687823534012,0.0304290316998959,0.0136082759127021,0.449000000953674,25.3732,1.0,0.0390107072889805,11.9969358444214,3.11111116409302,1.79999995231628,108.055997848511,286.702514648438,1.0,0.115471802651882,4.0,0.0,3.03827881813049,0.20412415266037,4.0,0.4091,6.125,0.125
+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%2C1H3,0.0625,12.1502876281738,0.0,0.406472027301788,5.0,0.0,1.92627824019025,0.000320661813020706,0.912756025791168,0.181236639618874,0.351989060640335,6.13399982452393,91.105,0.0,0.0254583191126585,11.8500003814697,5.0,1.92627823352814,252.230993270874,719.952026367188,0.0,0.127383857965469,0.0,0.0,6.62159824371338,1.36056053638458,0.0,5.5532,13.44,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,16.0168724060059,62.1,0.0833333358168602,4.88888888888889,0.894427180290222,2.77777777777778,-0.0244550108909607,0.107038088142872,0.0277777779847383,0.0248451996594667,0.275000005960464,46.095,2.0,0.0297446418553591,11.9989995956421,4.88888883590698,2.77777767181396,158.095996856689,442.01318359375,1.0,0.130207613110542,5.0,0.0,3.34645557403564,0.606493055820465,5.0,2.2021,10.0833333333333,0.25
+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%2C1-6H2,0.0,15.9959239959717,43.17,0.803452134132385,3.74609781477627,0.0,1.41964689904934,0.191740557551384,1.49169266223907,0.312860637903214,0.475481152534485,0.744000017642975,53.1826,0.0,0.0438384227454662,11.8999996185303,3.74609780311584,1.86555624008179,218.150995254517,397.309753417969,3.0,0.216424211859703,5.0,0.0,5.47773933410645,1.28645730018616,5.0,-1.0058,10.88,0.15
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,15.9959182739258,26.3,0.0,5.76,0.0,7.0,-0.0329196527600288,0.0,0.0,0.0,2.18600010871887,40.611,0.0,0.0306748561561108,11.8900003433228,5.76000022888184,7.0,128.085996627808,301.252655029297,0.0,0.262033939361572,2.0,1.0,4.29299449920654,0.696923434734344,2.0,1.7617,10.0,0.555555555555556
+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%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,6.40582726326743,0.338061690330505,4.25,0.298081129789352,0.464041620492935,0.107108667492867,0.111772589385509,2.45199990272522,64.4168,1.0,,11.9974594116211,6.40582704544067,4.25,303.17699432373,,0.0,0.475094169378281,5.0,0.0,3.3925347328186,2.60760712623596,5.0,3.9848,16.3718820861678,0.19047619047619
+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%2C3-4H2,0.0372678004205227,34.9710578918457,62.68,0.347716152667999,4.3491124260355,0.0,2.48828125,-0.0228299684822559,0.615596115589142,0.184332758188248,0.278502225875854,2.26799988746643,62.8682,0.0,0.0278821159154177,11.9985370635986,4.34911251068115,2.48828125,292.5299949646,389.196624755859,1.0,0.356682658195496,4.0,2.0,5.94171857833862,2.35380864143372,4.0,2.8514,12.4567474048443,0.117647058823529
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,15.9979410171509,20.23,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.0759999975562096,12.7598,0.0,0.0475662089884281,11.9966878890991,2.0,0.0,40.0209989547729,152.22053527832,0.0,0.0669408664107323,1.0,0.0,3.31247305870056,0.0,1.0,-0.00140000000000001,3.0,0.0
+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%2C1H3,0.127240225672722,16.0066509246826,97.5,0.383276641368866,7.935,0.0,3.70408163265306,0.0416607372462749,0.594116032123566,0.225366085767746,0.301487296819687,0.137999996542931,87.1925,0.0,0.042987123131752,11.9884386062622,7.93499994277954,3.70408153533936,326.198991775513,377.097351074219,1.0,0.360632508993149,6.0,2.0,4.92150735855103,2.11449432373047,6.0,0.2374,19.7530864197531,0.037037037037037
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,14.0040864944458,52.04,0.16666667163372,4.68,0.0,2.75,-0.000353586976416409,0.262891709804535,0.0555555559694767,0.0598527938127518,0.824000000953674,60.7028,0.0,0.0531852059066296,11.8500003814697,4.67999982833862,2.75,172.14599609375,462.454681396484,0.0,0.102058783173561,2.0,0.0,5.60770702362061,0.910683631896973,2.0,2.518,10.5155555555556,0.0666666666666667
+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%29,0.0,31.9753131866455,437.74,0.33791571855545,17.8752,0.0,10.52734375,-0.193183839321136,0.937020421028137,0.125863581895828,0.275738030672073,-2.71399998664856,199.1444,2.0,0.0591919235885143,11.9989995956421,17.8752002716064,10.52734375,852.645988464355,674.701416015625,0.0,0.315780818462372,18.0,0.0,5.71229553222656,8.81057643890381,22.0,5.1616,47.4784580498866,0.142857142857143
+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%2C21-22H2,0.0,14.0051031112671,75.89,0.25,7.71349862258953,0.0,4.30839002267574,-0.000790099904406816,0.394337564706802,0.0833333358168602,0.087630569934845,1.83599996566772,93.7375,0.0,0.0592137537896633,11.8500003814697,7.71349859237671,4.30839014053345,270.22999382019,574.37841796875,0.0,0.102252848446369,3.0,0.0,5.68897008895874,1.47713649272919,3.0,3.7987,16.84375,0.0833333333333333
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.125,15.9949159622192,32.59,0.102062076330185,2.34375,0.0,1.18518518518519,-0.00680893799290061,0.102062076330185,0.0559016987681389,0.025000000372529,0.593999981880188,27.6895,1.0,0.0531889572739601,11.8999996185303,2.34375,1.1851851940155,90.0609979629517,249.439453125,0.0,0.0718577355146408,2.0,0.0,3.92024755477905,0.20412415266037,2.0,1.3906,5.14285714285714,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,15.9949188232422,61.27,0.16666667163372,5.36507936507936,0.0,3.5,-0.00412372127175331,0.284517794847488,0.0555555559694767,0.054755475372076,0.757000029087067,61.7828,0.0,0.0564813949167728,11.8500003814697,5.36507940292358,3.5,188.144995689392,426.892517089844,0.0,0.114693038165569,3.0,0.0,5.53635358810425,0.98559856414795,3.0,2.6433,11.484375,0.125
+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%2C1H3,0.0255155190825462,15.995922088623,48.39,0.361111104488373,4.3491124260355,0.0,1.86121256391527,0.0094079002737999,0.651655793190002,0.107536673545837,0.147457033395767,1.4539999961853,64.6844,0.0,0.0425371453166008,11.8500003814697,4.34911251068115,1.86121261119843,202.147994995117,461.004547119141,0.0,0.135807350277901,2.0,0.0,4.99670886993408,1.00786781311035,3.0,3.1768,11.1111111111111,0.0555555555555556
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,15.9949188232422,32.67,0.20412415266037,5.915,1.0,2.98224852071006,-0.0115553196519613,0.117851130664349,0.0641500279307365,0.0286887660622597,1.51699995994568,60.818,1.0,0.0360860973596573,11.8500003814697,5.91499996185303,2.98224854469299,188.144995689392,503.319213867188,1.0,0.0995872169733047,3.0,0.0,3.80658984184265,0.469416111707687,2.0,3.5061,11.484375,0.1875
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,14.0040845870972,52.04,0.136082768440247,3.39506172839506,0.0,1.5625,0.00240391958504915,0.310875236988068,0.0481125228106976,0.0796118155121803,0.129999995231628,52.7728,0.0,0.0517256855964661,11.8500003814697,3.3950617313385,1.5625,148.123996734619,335.122314453125,0.0,0.126750335097313,2.0,0.0,6.12990617752075,0.743570029735565,2.0,2.0042,8.59171597633136,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,16.0009727478027,32.59,0.0,3.2,0.0,3.0,-0.00616778479889035,0.0,0.0,0.0,0.680999994277954,25.1865,1.0,0.0515446625649929,11.9989995956421,3.20000004768372,3.0,78.0499982833862,254.286407470703,0.0,0.0421749949455261,2.0,0.0,3.80328798294067,0.288675129413605,2.0,1.2465,6.0,0.2
+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%2C1-4H3,0.0,15.9949197769165,23.55,0.16666667163372,7.31985731272295,0.0,4.25,0.0119398981332779,0.19245009124279,0.0555555559694767,0.0526229776442051,2.06800007820129,84.9705,0.0,0.0285517275333405,11.9933195114136,7.31985712051392,4.25,248.199994087219,673.03369140625,2.0,0.192921474575996,3.0,0.0,5.53189325332642,1.52578341960907,3.0,3.0496,16.3718820861678,0.19047619047619
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,16.0059242248535,17.07,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.333999991416931,11.738,0.0,0.037675678730011,11.9889106750488,2.0,0.0,40.0209989547729,144.635101318359,0.0,0.203633710741997,1.0,0.0,2.80404543876648,0.0,1.0,0.2052,3.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0430331490933895,14.0089263916016,0.0,0.37359693646431,1.0,1.0,0.0,-0.0481136068701744,0.648104131221771,0.219020053744316,0.315344512462616,0.861999988555908,21.219,0.0,0.0512381680309772,11.9944229125977,3.53875231742859,1.546875,113.925996780396,397.844543457031,1.0,0.109640255570412,0.0,3.0,5.55966711044312,0.894173979759216,0.0,2.1072,5.0,0.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,16.0168724060059,52.9,0.0,9.09090909090909,1.0,7.43801652892562,-0.0127619644626975,0.0,0.0,0.0,1.08200001716614,48.5958,1.0,0.0332340449094772,11.9989995956421,9.09090900421143,7.43801641464233,156.099996566772,469.248840332031,1.0,0.173760071396828,4.0,0.0,3.39210867881775,0.20412415266037,4.0,1.5424,12.0,0.727272727272727
+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%29,0.0,15.9949188232422,53.16,0.0833333358168602,7.35,0.0,5.26446280991736,0.006625821813941,0.107038088142872,0.0277777779847383,0.0335307456552982,1.24899995326996,64.9436,0.0,0.0399674773216248,11.8900003433228,7.34999990463257,5.26446294784546,202.151995658875,480.269897460938,0.0,0.231248423457146,4.0,1.0,4.97613048553467,1.01474142074585,4.0,1.0488,14.0625,0.375
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,14.0030784606934,3.24,0.102062076330185,3.2396694214876,0.0,2.0,0.00376169686205685,0.0589255653321743,0.0320750139653683,0.0143443830311298,1.56099998950958,40.769,,0.0367424301803112,11.8500003814697,3.23966932296753,2.0,110.094997406006,331.128051757812,,0.098161906003952,1.0,0.0,5.90784358978271,0.5,1.0,1.7526,7.11111111111111,0.111111111111111
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0510310381650925,15.9989681243896,52.58,0.264777004718781,4.3491124260355,0.0,1.86121256391527,0.19925431907177,0.499433964490891,0.0985360145568848,0.138155624270439,0.837999999523163,58.808,0.0,0.037626463919878,11.996711730957,4.34911251068115,1.86121261119843,208.127994537354,362.993316650391,0.0,0.266964972019196,2.0,0.0,4.2405104637146,1.03025674819946,4.0,2.5478,11.1111111111111,0.0555555555555556
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,15.9982604980469,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.10156112164259,0.0,0.0,0.0,0.465999990701675,33.0535,1.0,0.0479898639023304,11.9964609146118,4.83950614929199,3.55555558204651,122.062997817993,223.435943603516,1.0,0.254269123077393,5.0,0.0,3.31612133979797,0.5,5.0,0.6486,9.0,0.5
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,16.0169315338135,58.97,0.0,5.76,1.0,3.70247933884298,-0.165701419115067,0.0,0.0,0.0,0.732999980449677,35.197,1.0,0.0331576466560364,11.9989995956421,5.76000022888184,3.70247936248779,136.065997123718,496.955200195312,1.0,0.362631142139435,5.0,0.0,3.20642113685608,0.402368932962418,5.0,1.1462,10.0,0.555555555555556
+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%29,0.113077633082867,31.9720726013184,124.48,0.287457466125488,6.43786982248521,0.458566069602966,3.99583766909469,0.211335301399231,0.474854648113251,0.111281804740429,0.113859154284,3.02099990844727,71.0437,1.0,,11.8900003433228,6.43787002563477,3.99583768844604,256.201996803284,,0.0,0.277918189764023,5.0,0.0,3.43521189689636,1.44570577144623,5.0,3.6422,14.409972299169,0.210526315789474
+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%29,0.0,34.9688529968262,119.25,0.202978551387787,9.87128177393186,0.0,5.3890306122449,-0.0242920722812414,0.422605067491531,0.0709505453705788,0.132178902626038,2.51600003242493,100.4916,1.0,0.0418549664318562,11.9966526031494,9.87128162384033,5.38903045654297,385.673990249634,449.181060791016,0.0,0.312695205211639,6.0,2.0,4.46844434738159,2.27563285827637,7.0,1.8128,22.68,0.166666666666667
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,16.0169315338135,73.13,0.0,4.83950617283951,1.0,4.5,0.0158358979970217,0.0,0.0,0.0,-1.65600001811981,31.5176,1.0,0.0533652864396572,11.9989995956421,4.83950614929199,4.5,124.054997444153,232.514297485352,1.0,0.173623979091644,5.0,1.0,3.11078596115112,0.577350258827209,5.0,-1.0472,9.0,0.5
+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%29,0.0279508493840694,14.0147838592529,70.35,0.381648242473602,4.03292181069959,0.877205312252045,1.76454293628809,0.0310797151178122,0.715386986732483,0.107306219637394,0.158119574189186,1.47300004959106,60.9574,0.0,0.0470089204609394,11.9884147644043,4.03292179107666,1.76454293727875,202.155996322632,372.134857177734,1.0,0.164086848497391,3.0,0.0,5.75795888900757,1.29174244403839,4.0,1.2375,11.1111111111111,0.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,78.91943359375,40.46,0.0,3.92,0.0,2.0,-0.313291847705841,0.0,0.0,0.0,1.20200002193451,44.1926,0.0,0.0455376207828522,11.9988565444946,3.92000007629395,2.0,251.860996246338,254.347076416016,0.0,0.0948595255613327,2.0,0.0,5.10343742370605,0.70710676908493,2.0,0.7472,9.0,0.5
+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%2C7-10H2,0.102062076330185,31.9720726013184,143.54,0.274971663951874,9.27392257121987,1.06365919113159,4.6464,0.124416038393974,0.521347045898438,0.136952355504036,0.158318534493446,2.37199997901917,98.0576,0.0,0.0443695709109306,11.9989995956421,9.27392292022705,4.646399974823,344.266994476318,507.875823974609,1.0,0.209699988365173,7.0,0.0,4.09605979919434,1.43883216381073,6.0,2.5807,19.7530864197531,0.259259259259259
+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%29,0.0634834766387939,16.0169982910156,124.63,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.292658805847168,0.435857951641083,0.0643191561102867,0.060931321233511,1.59899997711182,43.2324,0.0,,11.9989995956421,4.24489784240723,2.34319519996643,192.089996337891,,0.0,0.277996480464935,4.0,1.0,3.3565993309021,1.12200844287872,4.0,1.1736,10.5155555555556,0.133333333333333
+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%29,0.0840206891298294,16.0170001983643,107.15,0.352559179067612,5.55765595463138,1.33748066425323,3.25,0.205719798803329,0.385379761457443,0.0795777291059494,0.0529007539153099,1.52999997138977,51.7322,2.0,,11.9989995956421,5.55765581130981,3.25,216.111995697021,,1.0,0.278241068124771,6.0,0.0,3.3496081829071,1.10649311542511,5.0,0.648,12.4567474048443,0.176470588235294
+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%2C2-5H3,0.0,16.0068950653076,100.41,0.0,11.0394808004327,0.0,6.49108367626886,0.22231836616993,0.0,0.0,0.0,1.22800004482269,102.4009,0.0,0.0304360445588827,11.9884052276611,11.0394811630249,6.49108362197876,378.230990409851,524.887512207031,1.0,0.295939773321152,7.0,2.0,4.2905216217041,2.7260901927948,7.0,1.5084,25.2622222222222,0.1
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,14.0499544143677,23.79,0.0,3.0,0.0,4.0,-0.00327045749872923,0.0,0.0,0.0,0.319999992847443,15.81,0.0,0.0378320887684822,11.9530916213989,3.0,4.0,50.0399990081787,214.438507080078,0.0,0.312460422515869,1.0,0.0,3.51580190658569,0.0,1.0,0.69598,4.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,34.9693794250488,0.0,0.0,2.25,0.0,4.0,-0.000162440846906975,0.0,0.0,0.0,1.68900001049042,25.19,0.0,0.0293876323848963,11.9985990524292,2.25,4.0,83.496997833252,356.175018310547,0.0,0.114273779094219,0.0,0.0,5.42349481582642,0.40824830532074,0.0,1.9249,5.0,0.25
+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%29,0.159020692110062,31.9720726013184,126.84,0.321975260972977,4.24489795918367,0.200000002980232,2.34319526627219,0.132507562637329,0.435857951641083,0.159856364130974,0.137766435742378,1.60199999809265,51.0484,0.0,,11.9989995956421,4.24489784240723,2.34319519996643,206.161997795105,,0.0,0.277895539999008,3.0,1.0,3.41176962852478,1.12200844287872,3.0,2.2471,10.5155555555556,0.133333333333333
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,15.9949169158936,35.25,0.0833333358168602,3.2396694214876,0.0,1.70414201183432,0.0456021428108215,0.142258897423744,0.0277777779847383,0.027377737686038,0.564000010490417,37.4064,0.0,0.0525689758360386,11.9935121536255,3.23966932296753,1.70414197444916,114.082997322083,338.9150390625,0.0,0.092901661992073,2.0,0.0,4.79683923721313,0.402368932962418,2.0,1.2774,7.11111111111111,0.111111111111111
+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%2C1-6H2,0.0,16.000804901123,169.77,0.0680413842201233,9.9039780521262,3.57165241241455,5.0,-1.50678479671478,0.117851130664349,0.0111803403124213,0.0149999996647239,-3.11100006103516,69.7788,0.0,0.0756566002964973,11.9962682723999,9.90397834777832,5.0,288.134994506836,282.674987792969,3.0,0.215169817209244,12.0,0.0,4.46432781219482,1.0,12.0,-4.0104,19.047619047619,0.428571428571429
+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%29,0.0,16.0060291290283,74.05,0.151374712586403,7.85204081632653,0.0,5.37890625,0.0260024257004261,0.302046418190002,0.0518340393900871,0.0709469616413116,1.78699994087219,80.8015,2.0,0.0430611222982407,11.9884796142578,7.85204076766968,5.37890625,254.183994293213,481.873260498047,0.0,0.282760590314865,5.0,0.0,4.72460412979126,1.50754058361053,5.0,3.1476,16.3718820861678,0.142857142857143
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,13.0666666666667,1.0,13.0,-0.0256960652768612,0.0,0.0,0.0,5.6269998550415,70.269,1.0,0.0236781220883131,11.9989995956421,13.0666666030884,13.0,200.155995368958,616.957946777344,1.0,0.173610404133797,3.0,0.0,3.14563846588135,0.288675129413605,3.0,4.5205,16.0,0.8
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,34.9701538085938,0.0,0.0,3.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,1.74000000953674,21.44,0.0,0.0285963863134384,11.998706817627,3.0,4.0,94.9279975891113,301.220977783203,0.0,0.110870480537415,0.0,0.0,5.09803342819214,0.0,0.0,1.464,4.0,0.333333333333333
+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%2C1-3H3,0.0,15.9989309310913,83.83,0.0925925895571709,5.17479191438763,0.0,2.28435455086258,-0.401315569877625,0.35532808303833,0.0352668538689613,0.113163016736507,2.54999995231628,62.7916,0.0,0.0434347689151764,11.8900003433228,5.17479181289673,2.28435444831848,236.137993812561,297.292663574219,0.0,0.203970283269882,5.0,2.0,5.10836315155029,1.69714093208313,5.0,1.721,14.409972299169,0.0
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0,15.9999971389771,94.83,0.16573129594326,5.080078125,0.0,2.08601177003169,-0.101228602230549,0.453905135393143,0.0614449754357338,0.116451077163219,0.976000010967255,64.7434,0.0,0.0520426519215107,11.9961957931519,5.080078125,2.08601188659668,248.148993492126,283.069122314453,0.0,0.198165521025658,5.0,0.0,5.21570014953613,1.54314255714417,5.0,1.5788,13.9591836734694,0.0
+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%29,0.0279508493840694,14.0060968399048,57.46,0.39694020152092,3.7856,0.63245552778244,1.55555555555556,-0.0541943870484829,0.666987478733063,0.114389039576054,0.155846387147903,1.74300003051758,58.4254,0.0,0.0474828742444515,11.8500003814697,3.78559994697571,1.55555558204651,188.148996353149,391.862274169922,1.0,0.158499091863632,2.0,0.0,5.75915718078613,1.00306725502014,3.0,1.5341,10.1730103806228,0.0
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,15.9949207305908,29.8,0.185395404696465,9.20918367346939,0.63245552778244,5.9504132231405,0.0527611821889877,0.176776692271233,0.0526229776442051,0.0420931950211525,1.04499995708466,88.0927,0.0,0.0408083014190197,11.9883184432983,9.20918369293213,5.9504132270813,262.206994056702,604.466064453125,2.0,0.109253264963627,3.0,0.0,4.75959014892578,1.14982986450195,3.0,1.2413,17.3553719008264,0.318181818181818
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,34.9720077514648,0.0,0.136082768440247,5.10416666666667,0.0,2.83111111111111,-0.0354336723685265,0.350732952356339,0.0481125228106976,0.133165210485458,3.69400000572205,71.918,0.0,0.0169702991843224,11.9985237121582,5.10416650772095,2.83111119270325,285.943992614746,596.659057617188,0.0,0.129345774650574,0.0,0.0,6.36515235900879,1.32092034816742,0.0,5.9672,12.4567474048443,0.0588235294117647
+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%2C1-2H3,0.127240225672722,16.0066509246826,97.5,0.383276641368866,7.935,0.0,3.70408163265306,0.0275149717926979,0.594116032123566,0.225366085767746,0.301487296819687,0.5,87.2165,0.0,0.0442014746367931,11.9884386062622,7.93499994277954,3.70408153533936,326.198991775513,426.52880859375,1.0,0.360350370407104,6.0,3.0,4.87631988525391,2.11449432373047,6.0,0.317300000000001,19.7530864197531,0.037037037037037
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,15.9949169158936,32.67,0.102062076330185,3.11111111111111,1.0,1.8,-0.0205103885382414,0.0721687823534012,0.0527046285569668,0.0235702265053988,0.501999974250793,28.9052,1.0,0.0321743711829185,11.8999996185303,3.11111116409302,1.79999995231628,104.067997932434,312.837860107422,1.0,0.0997780188918114,3.0,0.0,3.23502898216248,0.20412415266037,3.0,0.8676,6.125,0.125
+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%2C1-3H3,0.0,34.9688529968262,35.53,0.16666667163372,7.51300728407908,0.0,4.73338203067933,0.163060948252678,0.23848395049572,0.0555555559694767,0.0706150457262993,2.96399998664856,83.611,0.0,0.0340381897985935,11.8500003814697,7.51300716400146,4.73338222503662,287.636992454529,580.36083984375,0.0,0.293601423501968,3.0,0.0,4.57387161254883,2.08073353767395,3.0,4.3374,17.3553719008264,0.227272727272727
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,15.9949178695679,68.01,0.102062076330185,4.0,0.0,2.28571428571429,0.0307378731667995,0.0589255653321743,0.0248451996594667,0.0124225998297334,-1.71599996089935,35.8906,0.0,0.0604942925274372,11.8500003814697,4.0,2.28571438789368,130.085997581482,261.792816162109,0.0,0.244296982884407,4.0,0.0,4.60374212265015,0.402368932962418,4.0,-0.3149,8.1,0.2
+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%2B1,0.0,31.9730758666992,140.65,0.416666656732559,18.5562130177515,0.0,11.2753019575177,0.011536018922925,0.489859610795975,0.138888895511627,0.173610210418701,2.83800005912781,196.6482,0.0,0.0365304090082645,11.9932041168213,18.5562133789062,11.2753019332886,670.577987670898,1178.11828613281,2.0,0.296151638031006,6.0,0.0,6.05090713500977,5.20675182342529,8.0,8.3504,41.1694101508916,0.222222222222222
+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%2C1-2H3,0.127240225672722,16.0009498596191,122.49,0.498593986034393,7.78799351000541,0.0,3.68,-0.00929171871393919,0.846446871757507,0.277311682701111,0.393492609262466,-1.13999998569489,89.6208,0.0,,11.9943132400513,7.78799343109131,3.6800000667572,342.197991371155,,0.0,0.296488493680954,7.0,3.0,4.8781156539917,2.73552751541138,7.0,0.136600000000001,20.7270408163265,0.0357142857142857
+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%29,0.0,31.9743843078613,238.2,0.25,10.285,0.0,6.02770083102493,0.112716481089592,0.534966230392456,0.0902777761220932,0.179156795144081,-1.82099997997284,118.6129,1.0,0.054332111030817,11.9989995956421,10.2849998474121,6.02770090103149,524.424993515015,511.098907470703,0.0,0.315462589263916,9.0,0.0,5.59167242050171,5.5665111541748,12.0,4.2066,28.0193905817175,0.131578947368421
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,15.9974184036255,12.53,0.268728733062744,2.31952662721893,0.0,0.996539792387543,0.000579445681069046,0.294627815485001,0.087630569934845,0.0826685503125191,1.00499999523163,35.135,0.0,0.0424577817320824,11.9967775344849,2.31952667236328,1.27999997138977,112.086997032166,291.929321289062,0.0,0.106728918850422,1.0,1.0,5.11977910995483,0.333333343267441,1.0,1.7579,5.76,0.1
+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%29,0.0,34.9693794250488,69.19,0.0680413842201233,5.77777777777778,0.0,4.38781163434903,-0.39618182182312,0.164266422390938,0.0180421955883503,0.0365953594446182,2.18400001525879,54.7514,2.0,0.0363335162401199,11.9985437393188,5.77777767181396,4.3878116607666,201.575996398926,438.720794677734,0.0,0.209974110126495,3.0,2.0,5.2450704574585,1.10517168045044,3.0,0.6209,12.0714285714286,0.142857142857143
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,78.91943359375,80.92,0.0,5.61224489795918,0.0,3.515625,0.00106764759402722,0.0,0.0,0.0,-0.272000014781952,51.6152,0.0,0.050634328275919,11.9988508224487,5.61224508285522,3.515625,295.869995117188,256.482788085938,0.0,0.11297070235014,4.0,4.0,5.58353137969971,0.856304705142975,4.0,-0.7802,12.0,0.454545454545455
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,15.9959182739258,29.46,0.0833333358168602,3.2396694214876,0.0,2.0,-0.00613918621093035,0.142258897423744,0.0277777779847383,0.0237628296017647,0.975000023841858,34.6588,,0.0582509748637676,11.8500003814697,3.23966932296753,2.0,116.074996948242,268.207733154297,,0.120789863169193,2.0,0.0,4.66280746459961,0.492799282073975,2.0,1.4008,7.11111111111111,0.111111111111111
+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%29,0.0,34.9688529968262,53.31,0.185395404696465,7.31985731272295,0.0,3.81440443213296,-0.0358856171369553,0.176031038165092,0.0598527938127518,0.0614234358072281,3.01500010490417,78.9475,0.0,0.0570504851639271,11.8500003814697,7.31985712051392,3.81440448760986,273.633993148804,446.561828613281,0.0,0.277588784694672,3.0,0.0,4.82572317123413,1.50997591018677,3.0,3.7262,16.3718820861678,0.19047619047619
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,34.9693794250488,0.0,0.0,2.25,0.0,4.0,-0.00710728205740452,0.0,0.0,0.0,1.71300005912781,25.284,0.0,0.0231354143470526,11.9985990524292,2.25,4.0,83.496997833252,353.682800292969,0.0,0.0883190557360649,0.0,0.0,5.41268491744995,0.40824830532074,0.0,2.1489,5.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,16.0168170928955,32.67,0.0,8.1,1.0,6.4,-0.0211941730231047,0.0,0.0,0.0,2.42499995231628,47.184,1.0,0.0236642304807901,11.9989995956421,8.10000038146973,6.40000009536743,140.10099697113,417.011901855469,1.0,0.173747673630714,3.0,0.0,3.38467359542847,0.20412415266037,3.0,2.57,11.0,0.7
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,15.9987010955811,49.69,0.0,6.0,0.0,6.0,0.228310003876686,0.0,0.0,0.0,-1.39800000190735,24.9906,0.0,0.0620382353663445,11.9964618682861,6.0,6.0,96.040997505188,196.900787353516,0.0,0.0921628996729851,3.0,0.0,3.68357276916504,0.0,3.0,-1.0124,7.0,0.666666666666667
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,15.9959192276001,52.82,0.0833333358168602,4.13265306122449,,3.26530612244898,-0.00854060240089893,0.142258897423744,0.0277777779847383,0.0248451996594667,0.61599999666214,43.5046,,0.0503811128437519,11.8500003814697,4.13265323638916,3.26530623435974,142.09299659729,270.611511230469,,0.137440055608749,3.0,0.0,4.69335746765137,0.901047587394714,3.0,2.0001,9.09090909090909,0.0909090909090909
+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%29,0.0,34.9693794250488,85.49,0.0,6.45333333333333,1.41421353816986,5.33333333333333,-0.127821713685989,0.0,0.0,0.0,0.270999997854233,49.5606,2.0,0.0303425043821335,11.9985628128052,6.45333337783813,5.33333349227905,197.536995887756,378.747100830078,1.0,0.238308697938919,6.0,2.0,3.60582327842712,1.11336660385132,6.0,0.8494,13.0,0.416666666666667
+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%29,0.0,15.9982614517212,41.82,0.0833333358168602,5.671875,0.0,4.1522491349481,-0.00526176439598203,0.117851130664349,0.0277777779847383,0.0237628296017647,1.36000001430511,53.0088,1.0,0.0427496656775475,11.9962491989136,5.671875,4.15224933624268,166.114995956421,366.512969970703,0.0,0.161129385232925,3.0,0.0,4.70232963562012,0.81649661064148,3.0,2.6932,11.0769230769231,0.230769230769231
+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%29,0.0,34.9688529968262,85.89,0.136082768440247,6.62993572084481,0.0,3.85484830458061,-0.082136370241642,0.311449229717255,0.0767608880996704,0.2112747579813,1.42700004577637,75.9972,0.0,0.0267020892351866,11.9961957931519,6.62993574142456,3.85484838485718,313.67699432373,407.021148681641,1.0,0.311654657125473,4.0,2.0,4.62834453582764,2.48182725906372,5.0,2.3888,17.3553719008264,0.136363636363636
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,15.9982614517212,67.77,0.0,11.0769230769231,0.0,13.0909090909091,-0.00447875773534179,0.0,0.0,0.0,2.89299988746643,57.1356,0.0,0.0436411909759045,11.9962329864502,11.0769233703613,13.0909090042114,178.125995635986,377.879333496094,0.0,0.278729856014252,1.0,0.0,3.72104740142822,0.40824830532074,2.0,0.489099999999999,14.0,0.769230769230769
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,14.0050954818726,27.96,0.185395404696465,6.80529300567108,0.365148365497589,4.30178326474623,-0.00840331241488457,0.179206877946854,0.0598527938127518,0.0391895808279514,3.12299990653992,71.387,2.0,0.0355253666639328,11.8500003814697,6.80529308319092,4.30178308486938,210.174995422363,519.48681640625,1.0,0.103802911937237,3.0,0.0,5.974524974823,0.90824830532074,3.0,4.168,13.4320987654321,0.166666666666667
+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%29,0.0544331036508083,16.0170707702637,118.11,0.321975260972977,4.24489795918367,0.365148365497589,2.34319526627219,0.301262348890305,0.435857951641083,0.0515597760677338,0.0492051392793655,0.672999978065491,42.4868,0.0,0.0411126278340816,11.9989995956421,4.24489784240723,2.34319519996643,194.08199596405,382.982269287109,0.0,0.335358798503876,5.0,0.0,3.33990859985352,1.12200844287872,5.0,1.4666,10.5155555555556,0.133333333333333
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,14.0092792510986,52.04,0.0833333358168602,2.52,0.0,1.48760330578512,0.007046930026263,0.16666667163372,0.0277777779847383,0.0320750139653683,-0.167999997735023,35.2668,0.0,0.0606510154902935,11.9935512542725,2.51999998092651,1.48760330677032,100.079998016357,275.081848144531,0.0,0.0639757141470909,2.0,0.0,5.67403602600098,0.471404522657394,2.0,0.851,6.125,0.0
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0,15.9959268569946,30.74,0.20412415266037,10.518626734843,0.0,5.51770095793419,0.00131367926951498,0.102062076330185,0.0641500279307365,0.0320750139653683,4.98299980163574,108.5327,0.0,0.0351010300219059,11.8500003814697,10.518627166748,5.51770114898682,322.257991790771,588.305419921875,1.0,0.258716732263565,2.0,2.0,4.36907863616943,1.86007499694824,2.0,3.2375,22.2908093278464,0.333333333333333
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,15.9982604980469,76.75,0.0,4.7603305785124,1.0,4.48,-0.0836131647229195,0.0,0.0,0.0,0.92900002002716,37.6945,1.0,0.0480007752776146,11.9963998794556,4.76033067703247,4.48000001907349,134.073997497559,258.850708007812,1.0,0.253991484642029,5.0,1.0,3.37362122535706,0.90824830532074,5.0,1.1186,10.0,0.444444444444444
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.039283711463213,16.0007247924805,30.21,0.102062076330185,2.34375,0.0,1.18518518518519,0.13036136329174,0.102062076330185,0.0226804614067078,0.00925925932824612,1.057000041008,24.0955,0.0,,11.9939661026001,2.34375,1.1851851940155,92.0529975891113,,0.0,0.203258097171783,1.0,0.0,3.51624727249146,0.20412415266037,2.0,1.0921,5.14285714285714,0.142857142857143
+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%29,0.0,34.9698524475098,71.01,0.0833333358168602,9.03125,0.0,5.87755102040816,0.148728415369987,0.107038088142872,0.0277777779847383,0.0320644564926624,-0.565999984741211,78.3026,0.0,0.0410231575369835,11.9962062835693,9.03125,5.87755107879639,287.06099319458,442.120269775391,1.0,0.295597225427628,2.0,1.0,4.10146331787109,1.10649311542511,3.0,-0.1265,17.0526315789474,0.421052631578947
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,15.9949169158936,17.07,0.0589255653321743,2.56,0.0,2.28571428571429,0.0151210743933916,0.235702261328697,0.0360843911767006,0.122984565794468,1.98199999332428,41.779,0.0,0.0240851305425167,11.8999996185303,2.55999994277954,2.28571438789368,124.097996711731,305.713958740234,0.0,0.155949324369431,1.0,0.0,4.75880908966064,1.78445708751678,1.0,2.3218,8.1,0.0
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0,31.9735279083252,176.11,0.168957859277725,9.0944,0.0,5.50676378772112,-0.113961592316628,0.491633713245392,0.0629317909479141,0.171208724379539,2.15599989891052,106.4566,2.0,0.028481749817729,11.9989995956421,9.09440040588379,5.50676393508911,432.34999370575,923.857360839844,0.0,0.317825496196747,7.0,0.0,6.39494514465332,4.49929523468018,9.0,5.8558,24.638671875,0.125
+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%29,0.0729166641831398,34.9739608764648,80.26,0.588782012462616,4.01388888888889,0.0,1.36979785969084,-0.171507894992828,2.0444324016571,0.54183828830719,1.89923989772797,1.2849999666214,68.704,0.0,0.0449371449649334,11.9985370635986,4.01388883590698,1.36979782581329,384.812990188599,329.476196289062,0.0,0.267359584569931,2.0,2.0,5.2109375,3.01980042457581,4.0,0.5641,15.39,0.1
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,15.9982614517212,76.75,0.0,7.63888888888889,1.0,6.25,-0.0830141082406044,0.0,0.0,0.0,2.33899998664856,46.9985,1.0,0.0331656634807587,11.996319770813,7.63888883590698,6.25,158.095996856689,352.129852294922,1.0,0.253991901874542,5.0,0.0,3.36379647254944,0.5,5.0,2.0429,12.0,0.636363636363636
+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%29,0.0,15.9992923736572,133.03,0.0,8.18685121107266,1.41421353816986,6.9757785467128,-0.0804552808403969,0.0,0.0,0.0,-3.08800005912781,52.2264,2.0,0.0422940589487553,11.996319770813,8.18685150146484,6.97577857971191,204.100996017456,341.302398681641,1.0,0.295271992683411,6.0,1.0,3.21732497215271,1.04044008255005,7.0,-2.3458,15.0,0.5
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,,32.67,0.122617043554783,4.10763888888889,1.0,1.96875,0.00809386279433966,0.297409504652023,0.0439152084290981,0.100574560463428,1.06299996376038,59.2462,1.0,0.0289455521851778,,4.10763883590698,1.96875,188.144995689392,443.642608642578,0.0,,3.0,0.0,,1.67619574069977,3.0,3.4349,11.484375,0.0625
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,14.0030794143677,26.02,0.151374712586403,3.1640625,0.0,1.6,-0.000175877154106274,0.282117545604706,0.0518340393900871,0.0737416818737984,1.67700004577637,48.3604,0.0,0.0483482964336872,11.8500003814697,3.1640625,1.60000002384186,134.116996765137,346.363311767578,0.0,0.123880438506603,1.0,0.0,5.73497915267944,0.622008442878723,1.0,2.422,7.63888888888889,0.0
+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,0.0628882050514221,15.9969272613525,76.26,0.411054402589798,4.93827160493827,0.577350258827209,2.29072315558802,0.150061786174774,0.671273171901703,0.104837149381638,0.120751820504665,2.58500003814697,61.716,1.0,0.0399310328066349,11.9884147644043,4.93827152252197,2.29072308540344,222.138995170593,416.168304443359,0.0,0.27791365981102,3.0,0.0,3.42927932739258,1.10549890995026,3.0,3.0257,12.0554016620499,0.105263157894737
+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%2C1-5H3,0.0833333358168602,34.969856262207,29.54,0.47696790099144,15.48,0.0,7.84765625,0.133353546261787,1.06582605838776,0.399425983428955,0.893241763114929,4.80000019073486,186.725,0.0,0.0235660206526518,11.8999996185303,15.4799995422363,7.84765625,585.339984893799,1275.22436523438,1.0,0.262490808963776,3.0,5.0,4.8863673210144,3.69371318817139,3.0,10.4663,35.3107638888889,0.291666666666667
+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%29,0.0,16.0016536712646,163.25,0.0,8.99173553719008,1.41421353816986,5.68047337278106,-0.0366232059895992,0.0,0.0,0.0,-3.41100001335144,58.58,2.0,0.056425679475069,11.9962921142578,8.99173545837402,5.68047332763672,250.101994514465,250.015655517578,1.0,0.236468508839607,10.0,4.0,3.26925539970398,1.25867366790771,10.0,-2.8439,18.0,0.470588235294118
+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%2C1-2H3,0.0294627826660872,15.9989385604858,46.15,0.222222223877907,12.3688888888889,0.0,7.42439737034332,0.398305952548981,0.312285453081131,0.0548540242016315,0.0733043998479843,3.28099989891052,92.762,0.0,0.0312488134950399,11.8900003433228,12.3688888549805,7.42439746856689,308.203991889954,809.144348144531,0.0,0.15946426987648,5.0,0.0,5.0154275894165,0.666666686534882,5.0,3.7177,20.3136,0.52
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.111803397536278,15.9949169158936,32.67,0.102062076330185,2.34375,1.0,1.18518518518519,-0.0246056914329529,0.102062076330185,0.0500000007450581,0.020412415266037,0.46000000834465,24.3822,1.0,0.0266413781791925,11.8999996185303,2.34375,1.1851851940155,92.0569982528687,325.267242431641,1.0,0.097747191786766,3.0,0.0,3.12324786186218,0.20412415266037,3.0,0.7015,5.14285714285714,0.142857142857143
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,15.9977855682373,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0417371280491352,0.0721687823534012,0.0456435456871986,0.020412415266037,0.564999997615814,25.4672,1.0,0.0330044999718666,11.9969358444214,3.11111116409302,1.79999995231628,108.055997848511,290.378967285156,1.0,0.0981993824243546,4.0,0.0,3.01718497276306,0.20412415266037,4.0,0.6331,6.125,0.125
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,15.9949188232422,32.67,0.0,9.2421875,1.0,6.9757785467128,-0.0211942940950394,0.0,0.0,0.0,4.59000015258789,61.3182,1.0,0.0260013211518526,11.8999996185303,9.2421875,6.97577857971191,188.144995689392,466.399749755859,1.0,0.097393698990345,3.0,0.0,3.46332454681396,0.20412415266037,3.0,3.8223,13.0666666666667,0.0666666666666667
+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%2C4-5H2,0.0,19.0038166046143,81.65,0.0,7.26643598615917,1.0,4.11032990805841,0.00148752145469189,0.0,0.0,0.0,4.00699996948242,70.2988,1.0,0.0154005419462919,11.9974756240845,7.43801641464233,12.25,294.179993629456,471.264282226562,1.0,0.410350888967514,5.0,0.0,3.11112141609192,3.32544445991516,7.0,0.735799999999999,16.84375,0.208333333333333
+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%29,0.0340206921100616,16.0169982910156,127.43,0.151374712586403,5.77777777777778,0.365148365497589,4.38781163434903,0.24694661796093,0.243120849132538,0.0348563715815544,0.0299908090382814,2.30399990081787,48.6152,1.0,0.0511392243206501,11.9989995956421,5.77777767181396,4.3878116607666,192.089996337891,411.273712158203,0.0,0.278227478265762,6.0,0.0,3.3362238407135,1.11237239837646,5.0,1.1273,12.0714285714286,0.285714285714286
+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%2C1-2H3,0.0,16.0168743133545,52.98,0.157617628574371,6.43786982248521,1.0,3.32179930795848,0.0449223928153515,0.241395398974419,0.0654083490371704,0.114277958869934,1.36800003051758,64.4639,1.0,0.0297937579452991,11.9989995956421,6.43787002563477,3.32179927825928,230.161994934082,439.200347900391,2.0,0.23428700864315,5.0,2.0,3.4320969581604,1.145756483078,5.0,1.7786,14.409972299169,0.157894736842105
+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%29,0.0,30.973762512207,162.81,0.0,8.203125,0.0,5.55149744338934,-0.310027956962585,0.0,0.0,0.0,3.35999989509583,77.1466,0.0,0.0266701802611351,11.8900003433228,11.1111106872559,9.67901229858398,296.157994270325,500.948913574219,0.0,0.453915268182755,9.0,0.0,3.51460242271423,0.926776707172394,8.0,2.7788,18.3402646502836,0.173913043478261
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,34.970157623291,52.04,0.136082768440247,5.10416666666667,0.0,2.83111111111111,0.0187403708696365,0.350732952356339,0.0481125228106976,0.106388509273529,1.55599999427795,70.7228,0.0,0.0397206619381905,11.9985237121582,5.10416650772095,2.83111119270325,243.05199432373,433.977935791016,0.0,0.136612713336945,2.0,0.0,6.11198806762695,1.27614235877991,2.0,3.8248,12.4567474048443,0.0588235294117647
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,16.0168704986572,45.82,0.0833333358168602,3.40828402366864,0.0,2.28571428571429,-0.0142387691885233,0.131445854902267,0.0277777779847383,0.0402003787457943,3.21700000762939,40.001,0.0,0.0244629736989737,11.9989995956421,3.40828394889832,2.28571438789368,130.081996917725,389.209075927734,0.0,0.175347775220871,2.0,0.0,3.5094678401947,0.788675129413605,0.0,2.4264,8.1,0.1
+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%2918,0.941946685314178,34.9799118041992,0.0,3.5625,2.33333333333333,0.0,0.478710002519526,-0.694082379341125,11.3125,4.06130933761597,13.5892601013184,6.35799980163574,97.546,0.0,0.00365295610390604,11.9985313415527,2.33333325386047,0.478709995746613,545.545986175537,494.913940429688,0.0,0.228884190320969,0.0,0.0,9.8203125,5.0,0.0,6.223,14.3520710059172,0.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,15.9969272613525,75.02,0.113402299582958,5.32544378698225,0.5,2.56,-0.407505929470062,0.314383894205093,0.0414556711912155,0.0965318158268929,0.381000012159348,61.431,0.0,0.0372889302670956,11.988395690918,5.32544374465942,2.55999994277954,220.142994880676,337.94091796875,1.0,0.27084031701088,3.0,1.0,4.37377738952637,1.3893735408783,5.0,0.0883,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.113077633082867,31.9720726013184,138.14,0.287457466125488,4.88842975206612,0.338061690330505,2.57142857142857,0.155019819736481,0.499262422323227,0.111281804740429,0.119003258645535,0.989000022411346,56.4481,0.0,,11.9989995956421,4.88842964172363,2.57142853736877,220.168997764587,,0.0,0.277917504310608,5.0,0.0,3.40932416915894,1.03745746612549,5.0,2.1201,11.484375,0.1875
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,15.9959173202515,26.3,0.0,4.16666666666667,0.0,3.84,-0.0217447988688946,0.0,0.0,0.0,0.955999970436096,26.83,0.0,0.0377846173942089,11.789999961853,4.16666650772095,3.83999991416931,92.0529975891113,245.697937011719,0.0,0.285360097885132,2.0,0.0,3.96330833435059,0.288675129413605,2.0,0.7355,7.0,0.5
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,34.9701538085938,4.44,0.0,5.14285714285714,0.0,5.0,0.141528129577637,0.0,0.0,0.0,1.59300005435944,40.1947,0.0,0.0286842081695795,11.9985771179199,5.14285707473755,5.0,144.96799659729,429.329681396484,1.0,0.105477936565876,0.0,0.0,5.33647203445435,0.288675129413605,0.0,-0.0213,8.0,0.571428571428571
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,16.0169315338135,73.13,0.0,6.125,1.0,4.5,0.0912355184555054,0.0,0.0,0.0,-1.692999958992,31.5396,1.0,0.0671634078025818,11.9989995956421,6.125,4.5,124.054997444153,235.665115356445,1.0,0.17384572327137,5.0,0.0,3.20545434951782,0.20412415266037,5.0,-1.0456,9.0,0.625
+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%29,0.0,16.0093593597412,301.45,0.0,27.5625,0.0,24.1229672532858,0.176066890358925,0.0,0.0,0.0,1.73099994659424,170.6585,0.0,0.0344424545764923,11.9961042404175,27.5625,24.1229667663574,662.365983009338,728.848327636719,0.0,0.283436745405197,11.0,10.0,3.94511389732361,4.36735963821411,15.0,-3.49139999999999,50.0,0.63265306122449
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,16.0169315338135,73.13,0.0,6.69421487603306,1.0,5.28925619834711,0.0156038934364915,0.0,0.0,0.0,-1.04100000858307,40.6576,1.0,0.0482224375009537,11.9989995956421,6.69421482086182,5.28925609588623,148.076996803284,299.289733886719,1.0,0.17403319478035,5.0,1.0,3.3711256980896,0.492799282073975,5.0,-0.491,11.0,0.6
+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%2C1-3H3,0.0721687823534012,15.9969301223755,43.37,0.428855359554291,6.02055164954029,0.0,2.64412070759625,0.00770367262884974,0.957115232944489,0.327493518590927,0.699958086013794,3.77500009536743,92.264,0.0,0.0308657139539719,11.8999996185303,6.02055168151855,2.64412069320679,300.2279920578,526.335510253906,0.0,0.258329272270203,3.0,4.0,4.0418062210083,2.71815133094788,3.0,4.45,17.4156378600823,0.0740740740740741
+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,0.0,34.9720077514648,18.46,0.16666667163372,4.83555555555556,0.0,2.4,-0.067031167447567,0.536491930484772,0.0520833320915699,0.152568072080612,4.15999984741211,73.072,0.0,,11.9985237121582,4.83555555343628,2.40000009536743,317.94199180603,,0.0,0.168600007891655,2.0,0.0,6.6611008644104,1.60947573184967,2.0,6.1982,13.005,0.0
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0,78.91943359375,60.16,0.16573129594326,5.080078125,0.0,2.08601177003169,-0.0514332093298435,0.453905135393143,0.0614449754357338,0.17352993786335,1.80400002002716,79.5614,0.0,0.0327612943947315,11.9988346099854,5.080078125,2.08601188659668,373.966993331909,460.073425292969,0.0,0.197130918502808,3.0,0.0,6.01527261734009,1.54314255714417,3.0,3.5692,13.9591836734694,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,31.972677230835,84.81,0.0833333358168602,2.52,0.0,1.8,-0.108617559075356,0.16666667163372,0.0166666675359011,0.0298142395913601,-0.27700001001358,30.9488,0.0,0.0650400593876839,11.9985370635986,2.51999998092651,1.79999995231628,124.123999595642,209.230728149414,0.0,0.22392526268959,4.0,0.0,4.76155948638916,0.577350258827209,4.0,0.4709,6.125,0.0
+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%29,0.0,34.9688529968262,155.41,0.0453609228134155,8.44444444444444,1.41421353816986,4.49632653061224,0.164539396762848,0.200232788920403,0.0261891391128302,0.0653670728206635,-1.57200002670288,67.052,2.0,0.0594947524368763,11.9962682723999,8.44444465637207,4.4963264465332,297.565993309021,333.381561279297,1.0,0.236936092376709,10.0,5.0,3.55236673355103,1.32572078704834,10.0,-2.0775,18.05,0.3
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,16.0059242248535,17.07,0.0,6.0,0.0,6.0,-0.0030517578125,0.0,0.0,0.0,1.5110000371933,30.018,0.0,0.0439439825713634,11.9886989593506,6.0,6.0,88.0649976730347,327.736358642578,0.0,0.22660993039608,1.0,0.0,3.51526832580566,0.0,1.0,1.3176,7.0,0.333333333333333
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,16.0168170928955,56.46,0.0,4.16666666666667,1.0,2.66666666666667,-0.0777772441506386,0.0,0.0,0.0,-0.0560000017285347,23.788,1.0,0.0289584454149008,11.9989995956421,4.16666650772095,2.66666674613953,94.0529985427856,200.114807128906,1.0,0.232184827327728,4.0,0.0,3.0316948890686,0.20412415266037,4.0,0.47078,7.0,0.333333333333333
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,16.0168151855469,32.67,0.0,3.2,1.0,3.0,-0.0252580642700195,0.0,0.0,0.0,0.148000001907349,24.099,1.0,0.0237661246210337,11.9989995956421,3.20000004768372,3.0,80.0459985733032,288.270172119141,1.0,0.173511236906052,3.0,0.0,2.98603677749634,0.288675129413605,3.0,0.6195,6.0,0.4
+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%29,0.231455028057098,34.9698524475098,49.36,0.534517824649811,4.83555555555556,0.0,2.96296296296296,0.15294186770916,0.611966192722321,0.363080412149429,0.332137167453766,2.25799989700317,68.6375,0.0,0.0414521731436253,11.9885129928589,4.83555555343628,3.32179927825928,275.045992851257,517.322570800781,0.0,0.361884593963623,2.0,1.0,4.24156522750854,2.87827062606812,3.0,2.2551,14.409972299169,0.210526315789474
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0255155190825462,15.9949178695679,39.16,0.37359693646431,3.53875236294896,0.0,1.546875,-0.0224783755838871,0.648104131221771,0.110759600996971,0.144879311323166,1.21399998664856,58.1324,0.0,0.0460417680442333,11.8500003814697,3.53875231742859,1.546875,174.13799571991,376.611907958984,0.0,0.135666489601135,1.0,0.0,5.70482206344604,0.894173979759216,2.0,3.1682,9.2421875,0.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,16.0168704986572,49.06,0.0,2.22222222222222,0.0,3.0,-0.0542560070753098,0.0,0.0,0.0,0.0769999995827675,22.849,0.0,0.024427680298686,11.9989995956421,2.22222232818604,3.0,84.0339984893799,273.42138671875,1.0,0.2341438382864,3.0,0.0,3.06007313728333,0.666666686534882,1.0,0.2629,6.0,0.2
+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%2C1-4H3,0.0,34.9693794250488,63.97,0.0833333358168602,9.20918367346939,0.0,7.705112960761,0.0938657894730568,0.100592233240604,0.0277777779847383,0.0252291187644005,2.3840000629425,86.1335,0.0,0.0369315817952156,11.9985160827637,9.20918369293213,7.70511293411255,311.680994033813,631.25732421875,0.0,0.305258810520172,4.0,1.0,5.29558801651001,2.29183745384216,4.0,4.4678,19.047619047619,0.428571428571429
+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%2C1-3H3,0.0,15.9949197769165,26.56,0.20412415266037,7.85204081632653,0.16666667163372,4.49632653061224,0.245501697063446,0.102062076330185,0.0569202154874802,0.0284601077437401,0.94599997997284,82.8967,0.0,0.039161179214716,11.9883184432983,7.85204076766968,4.4963264465332,248.199994087219,518.588134765625,1.0,0.132808655500412,2.0,0.0,5.64162874221802,1.3896895647049,2.0,1.5062,16.3718820861678,0.285714285714286
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,16.0061435699463,82.33,0.0,6.50887573964497,1.41421353816986,5.32544378698225,-0.0458924546837807,0.0,0.0,0.0,-0.623000025749207,43.7868,2.0,0.0370120257139206,11.9886980056763,6.50887584686279,5.32544374465942,162.083996772766,283.298950195312,1.0,0.236933574080467,6.0,0.0,3.35900282859802,0.810617208480835,6.0,0.4927,12.0,0.454545454545455
+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%2B1,0.0304290316998959,15.9969272613525,95.27,0.334369868040085,6.25,1.0,3.72889417360285,-0.00092504604253918,0.334931492805481,0.0887164399027824,0.0786565616726875,0.681999981403351,60.1683,0.0,0.0574995838105679,11.8500003814697,6.25,3.72889423370361,222.138995170593,310.464050292969,1.0,0.194254517555237,4.0,2.0,4.78477048873901,1.15082406997681,6.0,1.5889,13.4320987654321,0.222222222222222
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,34.9701538085938,0.0,0.0,3.0,0.0,4.0,0.0043382914736867,0.0,0.0,0.0,1.98599994182587,19.482,0.0,0.0294340029358864,11.998706817627,3.0,4.0,94.9279975891113,323.579528808594,0.0,0.128251567482948,0.0,0.0,4.83736896514893,0.0,0.0,1.3824,4.0,0.0
+InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.0,31.9735298156738,137.41,0.435395419597626,17.4798273597298,0.0,10.5217391304348,0.0136310057714581,0.452560126781464,0.143186122179031,0.163336232304573,2.68099999427795,182.3212,0.0,0.0414487607777119,11.9989995956421,17.4798278808594,10.5217390060425,632.548988342285,1017.04296875,1.0,0.315372914075851,5.0,0.0,6.05072832107544,4.70675182342529,7.0,8.2844,38.2360630526721,0.215686274509804
+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%29,0.0,31.9743843078613,238.2,0.252291202545166,10.285,0.0,6.02770083102493,-0.154966369271278,0.527537286281586,0.0907095670700073,0.17900425195694,-1.82099997997284,119.2899,1.0,0.0470031797885895,11.9989995956421,10.2849998474121,6.02770090103149,524.424993515015,586.128356933594,0.0,0.31914010643959,9.0,0.0,6.34986352920532,5.54823064804077,12.0,4.1754,28.0193905817175,0.131578947368421
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,34.970157623291,51.38,0.0721687823534012,5.77777777777778,0.5,3.27272727272727,-0.114247798919678,0.174230858683586,0.0433229357004166,0.0699819251894951,0.834999978542328,56.9714,0.0,0.0398747213184834,11.9985513687134,5.77777767181396,3.27272725105286,245.968996047974,409.435241699219,1.0,0.328908264636993,4.0,0.0,4.2667441368103,0.946923434734344,4.0,1.8219,12.0714285714286,0.357142857142857
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0294627826660872,15.9959192276001,18.46,0.234708055853844,3.80622837370242,0.0,1.8595041322314,0.0111519182100892,0.310301214456558,0.0580769516527653,0.0647992268204689,2.47099995613098,46.466,0.0,0.0498832836747169,11.8500003814697,3.80622839927673,1.85950410366058,152.107995986938,385.074554443359,0.0,0.206222757697105,2.0,0.0,5.35444307327271,0.537457466125488,2.0,2.1438,8.59171597633136,0.153846153846154
+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%2C3-6H2,0.0,16.0169315338135,115.1,0.0,7.1358024691358,1.0,3.98615916955017,-0.0194794684648514,0.0,0.0,0.0,-0.857999980449677,61.4452,1.0,0.06575046479702,11.9989995956421,4.83950614929199,3.55555558204651,256.132994651794,201.80290222168,1.0,0.233517661690712,7.0,0.0,3.2210738658905,0.5,6.0,0.6506,15.39,0.25
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,14.0090999603271,26.02,0.0833333358168602,2.52,0.0,1.48760330578512,-0.00265463534742594,0.16666667163372,0.0277777779847383,0.0438152849674225,0.716000020503998,35.5914,0.0,0.0422722026705742,11.9935121536255,2.51999998092651,1.48760330677032,98.0839977264404,292.395690917969,0.0,0.0497513934969902,1.0,0.0,5.71616888046265,0.471404522657394,1.0,1.5772,6.125,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0912870913743973,15.9959182739258,52.9,0.201184466481209,2.52,1.0,1.48760330578512,-0.0157069284468889,0.16666667163372,0.0816496610641479,0.0349240861833096,-0.569999992847443,25.772,1.0,0.0417916476726532,11.8999996185303,2.51999998092651,1.48760330677032,108.055997848511,266.733947753906,1.0,0.160603642463684,4.0,1.0,3.15265345573425,0.492799282073975,4.0,-0.3277,6.125,0.125
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,16.0169982910156,93.36,0.0,6.50887573964497,1.0,6.25,0.0700886100530624,0.0,0.0,0.0,-1.90499997138977,42.1414,1.0,0.0494470410048962,11.9989995956421,6.50887584686279,6.25,164.075996398926,260.245849609375,1.0,0.17390438914299,6.0,2.0,3.37953472137451,0.901047587394714,6.0,-1.2962,12.0,0.545454545454545
+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%29,0.0441941730678082,15.9949188232422,32.59,0.37359693646431,4.93827160493827,0.0,2.41975308641975,0.00584734976291656,0.628175258636475,0.153896108269691,0.218667790293694,2.59800004959106,70.0818,1.0,0.0407920219004154,11.8500003814697,4.93827152252197,2.419753074646,210.170994758606,444.389251708984,0.0,0.137473955750465,2.0,0.0,4.78504514694214,1.21787130832672,2.0,3.8657,12.0554016620499,0.0526315789473684
+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%2C1H3,0.0,15.9979333877563,52.6,0.185395404696465,10.78,0.0,6.42804967129291,-0.0427294597029686,0.168393835425377,0.0598527938127518,0.050458237528801,3.38800001144409,87.194,0.0,0.0351836234331131,11.8500003814697,10.7799997329712,6.42804956436157,292.204992294312,586.199768066406,0.0,0.295319974422455,4.0,0.0,4.92710399627686,0.947694182395935,4.0,4.0005,19.3263888888889,0.375
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,12.1500825881958,0.0,0.102062076330185,3.11111111111111,0.0,1.8,-4.63812102680095e-05,0.0721687823534012,0.0320750139653683,0.0226804614067078,2.93799996376038,35.82,,0.0316998735070229,11.8500003814697,3.11111116409302,1.79999995231628,96.0879974365234,333.645782470703,,0.0900528952479362,0.0,0.0,5.44758939743042,0.20412415266037,0.0,2.249,6.125,0.125
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,16.0168170928955,29.43,0.0833333358168602,3.2396694214876,0.0,1.70414201183432,-0.00345851643942297,0.142258897423744,0.0277777779847383,0.0402003787457943,1.07299995422363,36.634,1.0,0.0282225497066975,11.9989995956421,3.23966932296753,1.70414197444916,114.082997322083,305.341461181641,0.0,0.130331009626389,2.0,0.0,3.45618033409119,0.402368932962418,2.0,2.3929,7.11111111111111,0.111111111111111
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,12.2100191116333,0.0,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,1.9559999704361,20.394,0.0,0.0326462909579277,11.789999961853,3.0,4.0,48.0439987182617,305.127868652344,0.0,0.12646709382534,0.0,0.0,4.8872218132019,0.0,0.0,1.3584,4.0,0.333333333333333
+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%2C2-3H3,0.0721687823534012,16.0061473846436,43.37,0.438638031482697,6.55785123966942,0.0,2.74934911242604,-0.00518210418522358,1.03485023975372,0.368305385112762,0.773914039134979,3.98399996757507,95.423,0.0,0.0326336435973644,11.988395690918,6.55785131454468,2.74934911727905,312.238991737366,528.461120605469,0.0,0.333123087882996,3.0,4.0,4.34051609039307,2.56876659393311,3.0,4.0633,18.3673469387755,0.0714285714285714
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,34.9688529968262,35.25,0.16666667163372,5.36507936507936,0.0,3.5,-0.0063239554874599,0.284517794847488,0.0555555559694767,0.0702150091528893,1.82599997520447,62.3804,0.0,0.0433186143636703,11.8500003814697,5.36507940292358,3.5,209.5909948349,446.854278564453,0.0,0.118355363607407,2.0,0.0,5.53903722763062,0.98559856414795,2.0,3.7145,11.484375,0.125
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,34.9701538085938,0.0,0.0,1.85185185185185,0.0,2.66666666666667,0.126409858465195,0.0,0.0,0.0,2.81800007820129,21.549,0.0,0.0297325942665339,11.998706817627,1.85185182094574,2.66666674613953,151.921995162964,267.288970947266,0.0,0.429661273956299,0.0,1.0,3.45525002479553,1.65470051765442,0.0,2.3524,7.0,0.166666666666667
+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%29,0.0441941730678082,19.001256942749,29.1,0.37359693646431,5.65289256198347,0.0,3.12244897959184,0.215412691235542,0.628175258636475,0.153896108269691,0.219937637448311,2.99499988555908,69.3687,0.0,0.0407183766365051,11.9974021911621,5.65289258956909,3.12244892120361,267.164992332458,495.453186035156,0.0,0.484786361455917,2.0,0.0,3.26874136924744,2.37977266311646,2.0,3.7586,14.9173553719008,0.136363636363636
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,16.0168685913086,45.82,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.34799998998642,15.086,0.0,0.0267611555755138,11.9999990463257,1.33333337306976,,58.015998840332,206.345825195312,0.0,0.166402727365494,2.0,0.0,2.50187182426453,0.577350258827209,0.0,0.4161,4.0,0.0
+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%2C1-3H3,0.0793816149234772,16.0025634765625,96.59,0.499485075473785,7.6018325697626,0.0,2.92590027700831,-0.32501631975174,1.02427113056183,0.160224080085754,0.251238137483597,2.13199996948242,98.6928,0.0,0.0522484332323074,11.996150970459,7.60183238983154,2.92590022087097,368.211990356445,650.450561523438,0.0,0.203467860817909,7.0,2.0,5.01822757720947,1.97248339653015,8.0,3.0236,19.93359375,0.09375
+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%2C7H2,0.0,15.9949188232422,45.56,0.185395404696465,5.18559556786704,1.0,2.5344,-0.0514110624790192,0.165963649749756,0.0893949195742607,0.0754867568612099,0.523000001907349,51.1102,1.0,0.0320383310317993,11.9884376525879,5.18559551239014,2.53439998626709,178.129996299744,421.545562744141,1.0,0.0949622839689255,4.0,1.0,3.59803557395935,0.469416111707687,4.0,2.2279,10.5155555555556,0.133333333333333
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,15.996922492981,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,-0.0120617337524891,0.175366476178169,0.0240562614053488,0.0354054644703865,1.11899995803833,41.3412,0.0,0.0512455850839615,11.8500003814697,3.59999990463257,2.21453285217285,148.076996803284,340.515838623047,0.0,0.260217815637589,4.0,0.0,3.55406260490417,0.971404492855072,2.0,1.4058,9.09090909090909,0.0909090909090909
+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%29,0.0,31.9720726013184,149.03,0.253436774015427,10.3469387755102,0.0,6.49750096116878,-0.258172333240509,0.32819864153862,0.0766792371869087,0.0830052196979523,0.386000007390976,100.5129,1.0,0.0562010183930397,11.9883060455322,10.3469390869141,6.49750089645386,384.287993431091,462.120513916016,0.0,0.294418752193451,8.0,0.0,4.3900671005249,2.51230525970459,9.0,1.5463,22.68,0.2
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,14.0050859451294,27.96,0.102062076330185,4.79289940828402,1.41421353816986,3.78698224852071,-0.0525638051331043,0.0721687823534012,0.0320750139653683,0.0143443830311298,0.5,44.645,2.0,0.0340815372765064,11.8500003814697,4.79289960861206,3.78698229789734,138.108997344971,426.927673339844,1.0,0.103595890104771,3.0,0.0,5.39664840698242,0.61237245798111,3.0,2.2469,9.09090909090909,0.181818181818182
+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,0.0,16.0068874359131,131.36,0.168957859277725,6.48148148148148,0.0,3.16534777176177,-0.146527543663979,0.533011436462402,0.0618999414145947,0.11434417963028,0.0280000008642673,76.244,0.0,,11.9884796142578,6.48148155212402,3.16534781455994,292.157992362976,,0.0,0.256984502077103,6.0,2.0,4.92051410675049,1.96120929718018,7.0,1.988,16.84375,0.0416666666666667
+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%2920,0.941946685314178,34.9779205322266,17.07,3.57286286354065,2.22222222222222,0.0,0.45,-0.709297060966492,10.947527885437,3.82886695861816,11.9094018936157,3.7260000705719,88.116,0.0,0.0128073124215007,11.9985313415527,2.22222232818604,0.449999988079071,490.638987541199,470.344207763672,0.0,0.227750346064568,1.0,0.0,7.08480787277222,4.49102544784546,1.0,4.6182,13.44,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,,87.28,0.206930264830589,7.92,0.577350258827209,4.15879017013232,-0.0303812120109797,0.435882389545441,0.0726673752069473,0.118647456169128,6.9210000038147,90.6437,1.0,0.0305842217057943,,7.92000007629395,4.15879011154175,294.204993247986,514.002380371094,0.0,,5.0,0.0,,1.59929239749908,3.0,3.8385,17.8112,0.12
+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%29,0.0,15.9987077713013,49.36,0.0680413842201233,6.9632,0.0,5.26748971193416,0.010251346975565,0.184195280075073,0.0240562614053488,0.0579334497451782,2.58999991416931,70.1195,0.0,0.0406854413449764,11.9961862564087,6.96320009231567,5.26748991012573,228.161993980408,462.134063720703,0.0,0.284284740686417,2.0,0.0,4.34328508377075,2.03019595146179,3.0,2.2385,16.0555555555556,0.333333333333333
+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%2C15H2,0.0,15.9959230422974,60.16,0.188411757349968,4.59183673469388,0.0,1.96,0.00671388627961278,0.421664476394653,0.0674590393900871,0.114565081894398,0.298000007867813,64.1614,0.0,0.0424547903239727,11.8500003814697,4.59183692932129,1.96000003814697,214.158994674683,376.082946777344,0.0,0.195505529642105,3.0,0.0,5.52396297454834,1.21790635585785,3.0,2.0442,12.0554016620499,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,12.1500968933105,0.0,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00050750479567796,0.20412415266037,0.0240562614053488,0.0721687823534012,3.25799989700317,40.653,,0.027949308976531,11.8500003814697,2.72222232818604,1.70414197444916,108.098997116089,335.285125732422,,0.0986799597740173,0.0,0.0,6.00395488739014,0.760079681873322,0.0,2.6118,7.11111111111111,0.0
+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%29,0.0,34.9693794250488,85.49,0.0,7.40816326530612,1.41421353816986,6.12244897959184,-0.0110470522195101,0.0,0.0,0.0,0.168999999761581,49.8326,2.0,0.0372983366250992,11.9985628128052,7.40816307067871,6.12244892120361,197.536995887756,301.627044677734,1.0,0.236433953046799,6.0,1.0,3.47288584709167,0.810617208480835,6.0,0.5034,13.0,0.5
+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%2C5-6H2,0.0510310381650925,16.0007972717285,110.38,0.410886287689209,5.25,0.0,2.25921521997622,0.176053449511528,1.04570031166077,0.20584724843502,0.373236387968063,0.753000020980835,75.535,0.0,0.0722543895244598,11.9961776733398,5.25,2.25921511650085,288.169992446899,256.508728027344,0.0,0.13341398537159,6.0,1.0,5.07128524780273,2.37328267097473,6.0,1.3205,15.5232,0.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,78.9185180664062,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.73599994182587,19.468,0.0,0.0196399986743927,11.9989070892334,2.0,0.0,103.925998687744,221.862640380859,0.0,0.0830138474702835,0.0,0.0,5.42599678039551,0.0,0.0,1.4012,3.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,15.9949159622192,68.2,0.102062076330185,7.43801652892562,0.0,5.0176,-0.00100534723605961,0.102062076330185,0.102062076330185,0.0456435456871986,1.3289999961853,61.788,0.0,0.0437921099364758,11.8999996185303,2.34375,1.5,224.130994796753,259.636047363281,0.0,0.0621933601796627,6.0,1.0,4.66637229919434,0.288675129413605,6.0,2.5858,15.0588235294118,0.352941176470588
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0680413842201233,15.9974174499512,13.14,0.0,1.44,0.0,0.64,0.0,0.0,0.0,0.0,0.757000029087067,18.708,0.0,0.0432119369506836,11.9969358444214,1.44000005722046,0.639999985694885,64.0429983139038,245.597381591797,0.0,0.0796170309185982,0.0,0.0,5.1578631401062,0.0,1.0,1.2796,3.2,0.0
+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%29,0.0294627826660872,15.9989337921143,80.59,0.267583131790161,5.41311134235172,0.0,2.3801652892562,-0.372177600860596,0.465643167495728,0.0843168050050735,0.150603219866753,1.74300003051758,65.022,0.0,0.0425956025719643,11.8500003814697,5.41311120986938,2.38016533851624,250.144993782043,414.411407470703,0.0,0.274925321340561,4.0,1.0,4.42032718658447,1.43403172492981,6.0,0.113599999999999,13.9591836734694,0.0952380952380952
+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%29,0.0,14.0094022750854,90.38,0.170103460550308,6.07438016528926,0.0,3.76923076923077,-0.0144907310605049,0.256364077329636,0.0737416818737984,0.0778678804636002,1.38499999046326,61.6778,2.0,0.0512962974607944,11.994402885437,6.07438039779663,3.76923084259033,202.155996322632,485.051177978516,0.0,0.112328507006168,4.0,2.0,5.40272903442383,0.89516818523407,4.0,2.4918,12.4567474048443,0.117647058823529
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0559016987681389,31.972677230835,63.19,0.144337564706802,1.63265306122449,0.0,0.979591836734694,-0.00447946460917592,0.0,0.0750000029802322,0.0,0.122000001370907,23.9281,1.0,0.040359053760767,11.9985771179199,1.63265311717987,0.979591846466064,96.1140003204346,250.952117919922,0.0,0.174878552556038,3.0,0.0,6.56010770797729,0.288675129413605,3.0,-0.3602,4.16666666666667,0.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,16.0169315338135,96.98,0.0,5.76,1.0,4.48,-0.111065544188023,0.0,0.0,0.0,-0.5,34.5593,1.0,0.0804210901260376,11.9989995956421,5.76000022888184,4.48000001907349,138.061997413635,213.940505981445,1.0,0.233444109559059,6.0,0.0,3.28581094741821,0.5,6.0,-0.155,10.0,0.555555555555556
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,34.9729766845703,0.0,0.0,4.0,0.0,3.11111111111111,0.000172497937455773,0.0,0.0,0.0,4.05600023269653,48.991,0.0,0.0168527290225029,11.9985771179199,4.0,3.11111116409302,237.319993972778,398.754821777344,0.0,0.212491437792778,0.0,0.0,7.09878921508789,1.05156683921814,0.0,4.581,10.0,0.111111111111111
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,16.0169315338135,92.07,0.0680413842201233,3.6,0.0,2.21453287197232,-0.0702929496765137,0.175366476178169,0.0240562614053488,0.0354054644703865,1.54799997806549,41.3412,,0.0511014051735401,11.9989995956421,3.59999990463257,2.21453285217285,148.076996803284,285.321624755859,,0.190449684858322,4.0,0.0,3.59796929359436,0.993793487548828,2.0,1.4058,9.09090909090909,0.0909090909090909
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,16.0168151855469,56.46,0.0,3.2,1.0,3.0,-0.091814711689949,0.0,0.0,0.0,-0.479000002145767,19.171,1.0,0.0355829559266567,11.9989995956421,3.20000004768372,3.0,82.0419988632202,166.812118530273,1.0,0.231914266943932,4.0,0.0,2.87155532836914,0.288675129413605,4.0,0.0806800000000001,6.0,0.2
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,31.9720706939697,54.4,0.0,3.06122448979592,0.5,2.66666666666667,-0.0897039845585823,0.0,0.0,0.0,1.06099998950958,36.032,1.0,0.0351126082241535,11.9936571121216,3.06122446060181,2.66666674613953,108.125,313.390197753906,1.0,0.134554773569107,3.0,0.0,5.53799533843994,0.569035589694977,3.0,0.4636,7.0,0.166666666666667
+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%29,0.102062076330185,31.9720726013184,135.33,0.274971663951874,7.71349862258953,0.536342144012451,3.92561983471074,0.042565830051899,0.528555750846863,0.150389090180397,0.188246607780457,2.60400009155273,85.7445,1.0,0.0484900325536728,11.9989995956421,7.71349859237671,3.92561984062195,304.245995521545,542.199523925781,0.0,0.209645688533783,5.0,1.0,4.09755420684814,1.30274939537048,4.0,2.6158,16.84375,0.166666666666667
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,30.973762512207,54.57,0.0,11.1111111111111,0.0,9.679012345679,-0.310027956962585,0.0,0.0,0.0,3.35999989509583,70.1865,0.0,0.0235626623034477,11.8900003433228,11.1111106872559,9.67901229858398,239.10199546814,704.228759765625,0.0,0.453915268182755,4.0,0.0,3.51460242271423,0.926776707172394,4.0,4.5446,17.0,0.75
+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%2C1H3,0.0,15.9949207305908,45.56,0.234708055853844,8.203125,0.63245552778244,4.30839002267574,-0.0160179641097784,0.358413755893707,0.0741894543170929,0.0870464593172073,1.53699994087219,91.311,1.0,0.0361070483922958,11.8500003814697,8.203125,4.30839014053345,274.217993736267,580.254211425781,1.0,0.103269316256046,4.0,0.0,3.3787534236908,1.07590913772583,4.0,4.5228,16.84375,0.166666666666667
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,34.9693794250488,0.0,0.0,1.63265306122449,0.0,5.33333333333333,0.0759299248456955,0.0,0.0,0.0,2.40000009536743,16.775,0.0,0.0349056795239449,11.998706817627,1.63265311717987,5.33333349227905,116.468996047974,246.666397094727,0.0,0.407668083906174,0.0,0.0,2.96624994277954,1.56066012382507,0.0,1.7875,6.0,0.2
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,15.9959182739258,45.82,0.102062076330185,3.2396694214876,0.0,2.0,-0.0120759401470423,0.0589255653321743,0.0320750139653683,0.0143443830311298,2.89400005340576,35.264,,0.0315356403589249,11.8500003814697,3.23966932296753,2.0,118.070997238159,329.852386474609,,0.248806267976761,2.0,0.0,3.49059367179871,0.5,0.0,2.118,7.11111111111111,0.111111111111111
+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%2C1-3H3,0.0,15.9969253540039,77.3,0.0680413842201233,5.55765595463138,0.0,5.26446280991736,0.0604919455945492,0.175366476178169,0.0240562614053488,0.0354054644703865,0.814999997615814,63.4108,0.0,0.0491941906511784,11.8500003814697,5.55765581130981,5.26446294784546,206.135994911194,323.889984130859,0.0,0.182741731405258,3.0,1.0,5.00037097930908,2.54037928581238,3.0,0.4931,14.0625,0.25
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.125,31.9720706939697,113.7,0.185892507433891,2.72222222222222,0.333333343267441,1.70414201183432,-0.0702171847224236,0.20412415266037,0.118401698768139,0.0735943987965584,0.790000021457672,33.3464,0.0,0.0506347939372063,11.9989995956421,2.72222232818604,1.70414197444916,142.118999481201,315.630828857422,0.0,0.179632470011711,3.0,1.0,3.90688014030457,0.788675129413605,2.0,0.9871,7.11111111111111,0.111111111111111
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,15.9959182739258,41.9,0.102062076330185,3.11111111111111,1.0,1.8,0.0658413767814636,0.0721687823534012,0.0456435456871986,0.020412415266037,-0.446000009775162,25.9672,1.0,0.035612590610981,11.8999996185303,3.11111116409302,1.79999995231628,108.055997848511,285.720336914062,1.0,0.154758095741272,4.0,0.0,3.16474747657776,0.20412415266037,4.0,-0.0621,6.125,0.125
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0510310381650925,15.9949169158936,13.14,0.25,2.31952662721893,0.0,0.996539792387543,0.00477154599502683,0.294627815485001,0.0867033451795578,0.0820131227374077,1.067999958992,36.214,,0.035451665520668,11.8500003814697,2.31952667236328,0.996539771556854,112.086997032166,366.625335693359,,0.115795120596886,0.0,0.0,6.25058889389038,0.333333343267441,1.0,2.4328,5.76,0.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,15.9949159622192,32.67,0.0,6.125,0.0,4.5,0.0695609524846077,0.0,0.0,0.0,-0.755999982357025,37.95,0.0,0.056438323110342,11.9937324523926,4.0,4.0,116.078997612,285.799072265625,0.0,0.0591981932520866,3.0,0.0,4.16186857223511,0.0,3.0,1.7898,9.0,0.625
+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%2C1-4H3,0.0,14.0092868804932,6.48,0.16666667163372,7.1358024691358,0.0,4.5,0.0100406864657998,0.214076176285744,0.0555555559694767,0.0641289129853249,4.94899988174438,84.344,0.0,0.0320114493370056,11.9933195114136,7.13580226898193,4.5,232.200994491577,585.7060546875,2.0,0.0487739816308022,2.0,0.0,5.9936785697937,1.40824830532074,2.0,3.4094,15.39,0.2
+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%2C6H2,0.0912870913743973,15.995922088623,58.13,0.234708055853844,4.68,0.894427180290222,2.34319526627219,-0.0507097020745277,0.359116762876511,0.13458089530468,0.137203335762024,0.300999999046326,49.7922,1.0,0.0319348983466625,11.9944458007812,4.67999982833862,2.34319519996643,182.11799621582,435.538543701172,1.0,0.087752528488636,4.0,1.0,3.55583953857422,0.75809121131897,4.0,1.0762,10.5155555555556,0.133333333333333
+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%29,0.113077633082867,31.9720726013184,132.68,0.287457466125488,5.55765595463138,0.338061690330505,3.02972651605232,0.015651723369956,0.474854648113251,0.107108667492867,0.114507332444191,1.51699995994568,59.4188,1.0,,11.9989995956421,5.55765581130981,3.02972650527954,234.171997070312,,0.0,0.277933925390244,5.0,0.0,3.40983009338379,1.03745746612549,5.0,3.0523,12.4567474048443,0.176470588235294
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,34.9693794250488,9.23,0.0,3.0,0.0,4.0,-0.0217280369251966,0.0,0.0,0.0,0.426999986171722,17.729,0.0,0.038648247718811,11.998706817627,3.0,4.0,75.4739980697632,210.427276611328,0.0,0.183878690004349,1.0,0.0,4.20024538040161,0.0,1.0,0.8291,4.0,0.333333333333333
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,16.0169315338135,66.81,0.0,5.625,1.0,6.4,0.0788701996207237,0.0,0.0,0.0,-0.981000006198883,38.73,1.0,0.0256362520158291,11.9989995956421,5.625,6.40000009536743,148.076996803284,292.823364257812,1.0,0.174220487475395,5.0,0.0,3.34587550163269,1.0206207036972,5.0,0.1478,11.0,0.5
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,34.9701538085938,40.13,0.0,2.22222222222222,0.0,3.0,0.100744463503361,0.0,0.0,0.0,0.570999979972839,21.1875,0.0,0.0521081425249577,11.998706817627,2.22222232818604,3.0,126.925996780396,152.189483642578,0.0,0.304435521364212,1.0,1.0,4.07099580764771,0.666666686534882,2.0,-0.46,6.0,0.2
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0294627826660872,15.9959192276001,18.46,0.234708055853844,3.80622837370242,0.0,1.8595041322314,0.00869257375597954,0.310301214456558,0.0580769516527653,0.0647992268204689,2.64800000190735,46.56,0.0,0.0422663278877735,11.8500003814697,3.80622839927673,1.85950410366058,152.107995986938,392.678375244141,0.0,0.206126391887665,2.0,0.0,5.32294368743896,0.537457466125488,2.0,2.3678,8.59171597633136,0.153846153846154
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,15.9949178695679,61.27,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.0269944109022617,0.184195280075073,0.0240562614053488,0.0375987067818642,0.0719999969005585,41.8188,0.0,0.0608456023037434,11.9935121536255,3.40828394889832,1.99111115932465,128.089997291565,320.871856689453,0.0,0.0930308029055595,3.0,0.0,4.83090114593506,0.6910440325737,3.0,0.8596,8.1,0.1
+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%2C16-17H2,0.0,34.970157623291,52.04,0.136082768440247,5.76,0.0,3.48444444444444,0.0321035832166672,0.368390560150146,0.0481125228106976,0.116352938115597,1.65600001811981,74.5348,0.0,0.0443307347595692,11.9985208511353,5.76000022888184,3.48444437980652,255.062994003296,476.159790039062,0.0,0.136348307132721,2.0,0.0,6.08218145370483,1.35105729103088,2.0,3.7486,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,15.9982604980469,76.75,0.0,5.76,1.0,4.48,-0.083014041185379,0.0,0.0,0.0,1.20099997520447,37.7645,1.0,0.0346117354929447,11.9963998794556,5.76000022888184,4.48000001907349,134.073997497559,277.451629638672,1.0,0.25398251414299,5.0,0.0,3.3343243598938,0.5,5.0,1.2627,10.0,0.555555555555556
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,15.9949169158936,35.25,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.00743920495733619,0.184195280075073,0.0240562614053488,0.0477660782635212,0.745000004768372,42.1434,0.0,0.0445498377084732,11.8500003814697,3.40828394889832,1.99111115932465,126.093997001648,370.041320800781,0.0,0.121193401515484,2.0,0.0,4.77324533462524,0.675528645515442,2.0,1.5858,8.1,0.1
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,34.9688529968262,35.53,0.0833333358168602,6.07438016528926,0.0,4.42361111111111,0.168839812278748,0.142258897423744,0.0277777779847383,0.0428372696042061,2.39499998092651,62.792,0.0,0.0257137361913919,11.8500003814697,6.07438039779663,4.42361116409302,227.581994056702,598.225646972656,0.0,0.293838292360306,3.0,0.0,4.72073125839233,1.74740028381348,3.0,3.0605,14.0625,0.3125
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,16.0168170928955,32.67,0.0,10.0833333333333,1.0,8.33333333333333,-0.0211942940950394,0.0,0.0,0.0,3.56299996376038,56.418,1.0,0.0235267356038094,11.9989995956421,10.0833330154419,8.33333301544189,164.122996330261,455.310607910156,1.0,0.173766374588013,3.0,0.0,3.42441630363464,0.20412415266037,3.0,3.3502,13.0,0.75
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,34.9688529968262,52.04,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,-0.00374627718701959,0.20412415266037,0.0240562614053488,0.0550550147891045,0.409000009298325,40.2768,0.0,0.0519517660140991,11.8500003814697,2.72222232818604,1.70414197444916,135.532997131348,316.246185302734,0.0,0.160536900162697,2.0,0.0,5.66568040847778,0.760079681873322,2.0,1.5044,7.11111111111111,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,15.9959182739258,40.46,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,0.0323517434298992,0.20412415266037,0.0240562614053488,0.0455728359520435,1.47500002384186,34.5086,0.0,0.0519113466143608,11.8500003814697,2.72222232818604,1.70414197444916,116.074996948242,206.639663696289,0.0,0.200962215662003,2.0,0.0,4.79039001464844,0.760079681873322,2.0,1.4062,7.11111111111111,0.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,30.973762512207,69.67,0.0,3.2,0.0,3.0,-0.193221598863602,0.0,0.0,0.0,-0.741999983787537,21.6245,0.0,,11.9966878890991,3.20000004768372,3.0,102.992999076843,,0.0,0.425083577632904,3.0,0.0,1.94624650478363,0.288675129413605,3.0,0.9366,6.0,0.4
+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%29,0.0279508493840694,14.0061006546021,57.46,0.438349395990372,4.93827160493827,0.81649661064148,2.29072315558802,-0.0433683693408966,0.597037613391876,0.121272623538971,0.122438780963421,2.82200002670288,66.3554,0.0,0.0479791983962059,11.8500003814697,4.93827152252197,2.29072308540344,212.17099571228,371.238647460938,1.0,0.157773166894913,2.0,0.0,5.66262340545654,1.06423509120941,3.0,2.0479,12.0554016620499,0.0526315789473684
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,16.0168704986572,52.9,0.0,6.125,1.0,4.5,0.0263093709945679,0.0,0.0,0.0,-0.368999987840652,34.6508,1.0,0.0446624085307121,11.9989995956421,6.125,4.5,120.066997528076,289.431488037109,1.0,0.173993423581123,4.0,0.0,3.27668023109436,0.20412415266037,4.0,0.1481,9.0,0.625
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,15.9974164962769,12.53,0.0,0.48,0.0,0.16,0.0,0.0,0.0,0.0,0.270000010728836,15.414,0.0,0.0363871417939663,11.9970207214355,0.479999989271164,0.444444447755814,52.0319986343384,186.350967407227,0.0,0.0949969589710236,1.0,1.0,4.17043542861938,0.288675129413605,1.0,0.4051,2.25,0.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,16.0169982910156,103.57,0.0,6.50887573964497,0.0,6.25,0.0928576365113258,0.0,0.0,0.0,-2.04999995231628,42.283,1.0,0.0435290448367596,11.9989995956421,6.50887584686279,6.25,164.075996398926,442.489105224609,0.0,0.214266538619995,5.0,2.0,3.1327109336853,0.879652798175812,5.0,-2.4155,12.0,0.545454545454545
+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%2C1H3,0.0,16.0168743133545,65.79,0.102062076330185,7.30246913580247,0.755928933620453,5.04,-0.0698045045137405,0.0589255653321743,0.0248451996594667,0.0143443830311298,-0.563000023365021,56.8558,1.0,0.0381892435252666,11.9989995956421,7.30246925354004,5.03999996185303,194.128995895386,437.878265380859,1.0,0.173620998859406,5.0,1.0,3.1620991230011,0.6910440325737,5.0,1.5084,13.0666666666667,0.4
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,15.9959182739258,66.24,0.0833333358168602,2.52,0.0,1.8,-0.158524662256241,0.16666667163372,0.0166666675359011,0.01490711979568,-0.90200001001358,25.3616,0.0,0.0846425294876099,11.9886379241943,2.51999998092651,1.79999995231628,108.055997848511,120.973403930664,0.0,0.312512814998627,4.0,0.0,4.31948900222778,0.577350258827209,4.0,-0.1122,6.125,0.0
+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%29,0.0748455226421356,15.9992933273315,107.15,0.411866188049316,5.76,1.33748066425323,3.48444444444444,0.213913664221764,0.523541152477264,0.112196035683155,0.0852115377783775,2.05599999427795,56.3272,2.0,0.043050155043602,11.9962682723999,5.76000022888184,3.48444437980652,228.122995376587,383.190185546875,1.0,0.278264135122299,6.0,1.0,3.37423920631409,1.39516818523407,5.0,1.0365,13.4320987654321,0.166666666666667
+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%2C1H3,0.0,34.9688529968262,13.67,0.20412415266037,9.9039780521262,0.0,6.328125,0.203186631202698,0.144337564706802,0.0641500279307365,0.0357750318944454,3.43700003623962,90.2287,0.0,0.0360332168638706,11.8500003814697,9.90397834777832,6.328125,281.656992912292,546.049499511719,1.0,0.0910941958427429,1.0,1.0,5.62158155441284,0.810617208480835,1.0,2.7778,17.3553719008264,0.363636363636364
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,14.0040864944458,24.72,0.20412415266037,5.77777777777778,0.0,3.59183673469388,-0.00281815812923014,0.144337564706802,0.0641500279307365,0.0286887660622597,2.79999995231628,57.06,2.0,0.0400858521461487,11.8500003814697,5.77777767181396,3.59183669090271,172.14599609375,434.946258544922,0.0,0.103722363710403,2.0,0.0,6.50909948348999,0.40824830532074,2.0,4.102,10.5155555555556,0.133333333333333
+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,0.0,34.9739570617676,0.0,0.111111111938953,5.55102040816327,0.0,2.65927977839335,0.019843515008688,0.397483348846436,0.0416666679084301,0.162570014595985,4.84800004959106,81.938,0.0,0.0177547316998243,11.9985237121582,5.55102062225342,2.65927982330322,356.849990844727,501.810150146484,0.0,0.150863498449326,0.0,0.0,6.86943340301514,1.51337039470673,0.0,7.274,14.409972299169,0.0526315789473684
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,34.9701538085938,0.0,0.0,5.0,0.0,5.33333333333333,0.0264205373823643,0.0,0.0,0.0,1.94000005722046,30.58,0.0,0.0326782763004303,11.9985990524292,5.0,5.33333349227905,118.949996948242,386.349609375,0.0,0.110591277480125,0.0,0.0,5.28791189193726,0.0,0.0,2.0202,6.0,0.4
+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%29,0.0416666679084301,14.0050935745239,55.43,0.33052721619606,4.03292181069959,0.0,1.67521367521368,-0.0591857060790062,0.722711324691772,0.151780605316162,0.310428500175476,1.24699997901917,65.4841,0.0,0.0495998375117779,11.8999996185303,4.03292179107666,1.67521369457245,198.163995742798,450.542449951172,0.0,0.0992720574140549,1.0,4.0,5.97975826263428,1.21379792690277,1.0,2.7455,11.1111111111111,0.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,14.0099649429321,118.92,0.0680413842201233,2.72222222222222,0.0,2.0,-0.228743344545364,0.20412415266037,0.015625,0.0234375,1.6710000038147,27.0582,0.0,0.0907414108514786,11.9947319030762,2.72222232818604,2.0,120.074998855591,186.250961303711,0.0,0.183416426181793,3.0,0.0,5.31381273269653,0.866025388240814,3.0,-1.8906,7.11111111111111,0.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,78.9185180664062,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.72500002384186,19.124,0.0,0.0267200320959091,11.9989070892334,2.0,0.0,103.925998687744,227.379013061523,0.0,0.0745517313480377,0.0,0.0,5.45749759674072,0.0,0.0,1.5248,3.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,34.9693794250488,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.54900002479553,16.05,0.0,0.0303369630128145,11.998706817627,2.0,0.0,59.4749984741211,221.852035522461,0.0,0.0834903791546822,0.0,0.0,4.77382135391235,0.0,0.0,1.3687,3.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,12.1500539779663,0.0,0.125,2.22222222222222,0.0,1.33333333333333,0.0,0.0,0.0370370373129845,0.0,2.08200001716614,26.442,,0.0392755679786205,11.8500003814697,2.22222232818604,1.33333337306976,72.0659980773926,281.622711181641,,0.0882962495088577,0.0,0.0,6.09337520599365,0.0,0.0,1.6866,4.16666666666667,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.173800349235535,16.0060234069824,26.3,0.433012694120407,1.2396694214876,0.0,0.666666666666667,-0.0572047531604767,0.144337564706802,0.131094351410866,0.0294627826660872,0.354999989271164,24.74,0.0,0.0489888489246368,11.9887399673462,1.23966944217682,0.666666686534882,92.0529975891113,198.523590087891,0.0,0.34212663769722,2.0,0.0,3.86969661712646,1.2546010017395,2.0,0.5694,5.14285714285714,0.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,16.0169315338135,73.13,0.0,5.76,1.0,5.53086419753086,0.0811028182506561,0.0,0.0,0.0,-1.23300004005432,36.1346,1.0,0.0498506836593151,11.9989995956421,5.76000022888184,5.53086423873901,136.065997123718,250.193649291992,1.0,0.173864006996155,5.0,1.0,3.28509926795959,0.61237245798111,5.0,-0.6571,10.0,0.555555555555556
+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%2C1-4H3,0.0,15.9969310760498,40.46,0.224656850099564,6.31065759637188,0.0,2.82333333333333,-0.232138082385063,0.607585906982422,0.0768057405948639,0.170689880847931,3.75,96.988,0.0,,11.9932918548584,6.3106575012207,2.82333326339722,302.223992347717,,1.0,0.154548421502113,3.0,0.0,5.28758859634399,2.55581068992615,4.0,3.8845,17.4156378600823,0.037037037037037
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,15.9979419708252,44.08,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,0.32600000500679,16.0295,0.0,0.0555683076381683,11.9966878890991,1.33333337306976,,54.0279989242554,163.740005493164,0.0,0.153052613139153,2.0,0.0,3.88754177093506,0.577350258827209,2.0,0.5416,4.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,34.9739570617676,0.0,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0473261401057243,0.222222223877907,0.015625,0.106302507221699,4.27799987792969,56.502,0.0,0.013631041161716,11.9985628128052,3.3950617313385,1.5625,284.783992767334,384.243408203125,0.0,0.167216703295708,0.0,0.0,7.47172689437866,1.15470051765442,0.0,5.607,10.0833333333333,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,34.9701538085938,0.0,0.0833333358168602,2.52,0.0,1.8,-0.00136178592219949,0.16666667163372,0.0277777779847383,0.0629940778017044,1.97000002861023,36.462,0.0,0.0286854058504105,11.9985628128052,2.51999998092651,1.79999995231628,142.971996307373,349.296936035156,0.0,0.120973698794842,0.0,0.0,6.00330066680908,0.577350258827209,0.0,2.9934,6.125,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,19.0020332336426,0.0,0.0,2.22222222222222,0.0,3.0,0.111502200365067,0.0,0.0,0.0,1.182000041008,11.458,0.0,0.0881241708993912,11.9978256225586,2.22222232818604,3.0,100.013996124268,202.449340820312,0.0,0.357081592082977,0.0,0.0,2.65272426605225,0.666666686534882,0.0,1.991,6.0,0.0
+InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0,15.9959259033203,26.3,0.0589255653321743,10.87109375,0.0,8.79238754325259,-0.0149074355140328,0.218443363904953,0.0441941730678082,0.158098042011261,6.89799976348877,102.759,0.0,0.0359596572816372,11.8900003433228,10.87109375,8.79238796234131,296.239992141724,660.289611816406,0.0,0.258701413869858,2.0,0.0,3.79320883750916,2.38962864875793,2.0,6.0811,22.0416666666667,0.291666666666667
+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%2C1-2H3,0.0,15.9959239959717,40.46,0.16666667163372,7.85204081632653,0.0,4.25,-0.00503200432285666,0.262891709804535,0.0555555559694767,0.0526229776442051,4.05200004577637,83.6096,0.0,0.03434794023633,11.8500003814697,7.85204076766968,4.25,248.195993423462,668.426879882812,0.0,0.108995750546455,2.0,0.0,4.86094284057617,1.18284916877747,2.0,4.8286,16.3718820861678,0.19047619047619
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0294627826660872,34.9710578918457,46.53,0.281063169240952,3.1640625,0.0,1.6,-0.34016889333725,0.462506860494614,0.0756222903728485,0.106373578310013,0.917999982833862,40.4718,0.0,0.040636207908392,11.9985771179199,3.1640625,1.60000002384186,214.410994529724,224.47346496582,0.0,0.313847154378891,3.0,2.0,4.66787052154541,1.10829901695251,3.0,1.1582,9.09090909090909,0.0909090909090909
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,15.9959211349487,49.74,0.102062076330185,4.88888888888889,1.0,2.77777777777778,-0.0894711911678314,0.0589255653321743,0.0320750139653683,0.0160375069826841,0.777999997138977,44.3305,1.0,0.0292291045188904,11.8500003814697,4.88888883590698,2.77777767181396,156.099996566772,364.356231689453,1.0,0.255537241697311,4.0,0.0,3.29201984405518,0.594819009304047,4.0,1.44,10.0833333333333,0.25
+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%2C1-2H3,0.0,14.0040884017944,52.04,0.136082768440247,5.10416666666667,0.0,2.83111111111111,-0.00530712259933352,0.350732952356339,0.0481125228106976,0.0999465584754944,1.18599998950958,70.1768,0.0,0.0418046899139881,11.8500003814697,5.10416650772095,2.83111119270325,196.167995452881,458.761749267578,0.0,0.109306521713734,2.0,0.0,5.93190622329712,1.27614235877991,2.0,3.1348,12.4567474048443,0.0588235294117647
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0340206921100616,16.0169334411621,84.74,0.20412415266037,5.10416666666667,0.400000005960464,3.02972651605232,0.265766769647598,0.446958005428314,0.0466586165130138,0.071328766644001,2.51799988746643,58.03,0.0,,11.9989995956421,5.10416650772095,3.02972650527954,210.127995491028,,0.0,0.277969419956207,4.0,0.0,3.38606548309326,1.41068363189697,3.0,2.7848,12.4567474048443,0.117647058823529
+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%2C1-6H3,0.127240225672722,16.0016689300537,106.73,0.383276641368866,10.08,0.0,5.25777777777778,-0.0712261125445366,0.594116032123566,0.225366085767746,0.301487296819687,0.513999998569489,104.7925,0.0,0.0341244488954544,11.9961462020874,10.0799999237061,5.25777769088745,378.230990409851,546.23291015625,1.0,0.299705773591995,7.0,3.0,4.9506516456604,3.27943897247314,7.0,1.1109,25.2622222222222,0.333333333333333
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,34.9693794250488,60.63,0.0,6.50887573964497,0.0,5.32544378698225,-0.0232883598655462,0.0,0.0,0.0,2.74499988555908,62.97,0.0,0.0234984718263149,11.9985437393188,6.50887584686279,5.32544374465942,209.681999206543,430.564300537109,1.0,0.104249462485313,3.0,0.0,6.17049980163574,0.810617208480835,3.0,3.0988,12.0,0.545454545454545
+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%2C1H3,0.0,16.0168743133545,62.63,0.102062076330185,7.30246913580247,0.755928933620453,5.04,-0.0802186280488968,0.0589255653321743,0.0248451996594667,0.0124225998297334,-0.542999982833862,56.2265,1.0,0.0319624543190002,11.9989995956421,7.30246925354004,5.03999996185303,194.128995895386,514.912170410156,1.0,0.173576682806015,5.0,0.0,3.15974450111389,0.6910440325737,5.0,1.6577,13.0666666666667,0.4
+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%2C8-9H2,0.071288488805294,16.0171546936035,114.53,0.485744595527649,8.39273356401384,1.02598559856415,4.98866213151927,0.475537300109863,0.586881160736084,0.138733416795731,0.113020822405815,1.02499997615814,75.8811,1.0,,11.9989995956421,8.39273357391357,4.9886622428894,308.164993286133,,2.0,0.360451966524124,7.0,1.0,3.35176467895508,1.51474142074585,6.0,1.2879,17.8112,0.2
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,12.1500825881958,0.0,0.102062076330185,3.11111111111111,0.0,1.8,0.0,0.0721687823534012,0.0320750139653683,0.0185185186564922,2.93700003623962,36.533,0.0,0.0353855267167091,11.8500003814697,3.11111116409302,1.79999995231628,96.0879974365234,362.872436523438,0.0,0.0922131165862083,0.0,0.0,5.47908926010132,0.20412415266037,0.0,2.3296,6.125,0.125
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,31.9720706939697,63.19,0.0,5.14285714285714,0.0,5.0,-0.0414497964084148,0.0,0.0,0.0,1.17799997329712,40.6387,1.0,0.031409852206707,11.8900003433228,5.14285707473755,5.0,120.135999679565,376.469268798828,0.0,0.132672294974327,3.0,0.0,5.28474187850952,0.288675129413605,3.0,0.9016,8.0,0.428571428571429
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,15.9982604980469,76.75,0.0,3.9375,1.0,2.8125,-0.0823924243450165,0.0,0.0,0.0,0.273999989032745,28.5305,1.0,0.0458922423422337,11.9965486526489,3.9375,2.8125,110.051998138428,253.710479736328,1.0,0.253964155912399,5.0,0.0,3.21643424034119,0.5,5.0,0.4825,8.0,0.428571428571429
+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%29,0.0360843911767006,31.97483253479,87.08,0.343013048171997,6.40582726326743,0.0,3.12244897959184,-0.0616745948791504,0.538794755935669,0.105281695723534,0.139730125665665,-0.702000021934509,78.3442,0.0,0.0461142808198929,11.9989995956421,6.40582704544067,3.12244892120361,274.239995956421,437.195648193359,0.0,0.157524526119232,4.0,1.0,5.33178615570068,1.30274939537048,4.0,3.2366,14.9173553719008,0.136363636363636
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,16.0168704986572,52.9,0.0,5.14285714285714,1.0,5.0,-0.0688305199146271,0.0,0.0,0.0,-0.625999987125397,30.1278,1.0,0.0434174202382565,11.9989995956421,5.14285707473755,5.0,108.055997848511,292.545104980469,1.0,0.173539713025093,4.0,0.0,3.08091640472412,0.288675129413605,4.0,-0.018,8.0,0.571428571428571
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,30.973762512207,57.81,0.102062076330185,4.296875,0.0,2.25,-0.214201137423515,0.0510310381650925,0.0456435456871986,0.0306339431554079,-1.04700005054474,41.7967,0.0,0.0452269017696381,11.8999996185303,4.296875,2.25,181.042997360229,316.812774658203,1.0,0.390082091093063,5.0,0.0,3.62099266052246,0.946923434734344,5.0,0.6574,10.0833333333333,0.25
+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%29,0.113077633082867,31.9720726013184,144.71,0.287457466125488,6.25,0.458566069602966,3.48444444444444,0.266496360301971,0.474854648113251,0.111281804740429,0.113859154284,2.51999998092651,63.3815,1.0,0.0358944348990917,11.9989995956421,6.25,3.48444437980652,248.178997039795,357.782409667969,0.0,0.277929544448853,6.0,0.0,3.41172909736633,1.03745746612549,6.0,2.7477,13.4320987654321,0.222222222222222
+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%29,0.0,15.9982614517212,65.34,0.0833333358168602,5.671875,0.0,4.1522491349481,-0.00546349631622434,0.117851130664349,0.0277777779847383,0.0252291187644005,1.57599997520447,51.5892,0.0,0.0579005293548107,11.9962682723999,5.671875,4.15224933624268,168.110996246338,306.513519287109,0.0,0.232839614152908,4.0,0.0,4.61833667755127,0.81649661064148,4.0,1.99,11.0769230769231,0.307692307692308
+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%2C1-3H3,0.0867033451795578,16.0008125305176,93.06,0.605919063091278,8.29369797859691,0.0,3.22222222222222,0.0683135539293289,1.60370373725891,0.384256362915039,0.926156997680664,2.48300004005432,117.4836,0.0,0.0305023100227118,11.9961252212524,8.29369831085205,3.22222232818604,408.279989242554,674.353149414062,0.0,0.193178728222847,6.0,6.0,4.6903076171875,3.29683494567871,6.0,3.1069,23.7283950617284,0.138888888888889
+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%29,0.0,16.0061473846436,49.36,0.234708055853844,7.48611111111111,0.0,4.15879017013232,0.148508116602898,0.349584937095642,0.106586590409279,0.147498190402985,4.16200017929077,88.0655,0.0,0.0384433791041374,11.9884157180786,7.48611116409302,4.15879011154175,288.216992378235,493.437042236328,0.0,0.361901521682739,2.0,1.0,4.24600172042847,2.14877486228943,3.0,3.0621,17.8112,0.16
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,31.9720726013184,77.34,0.16666667163372,5.36507936507936,0.0,3.5,-0.00263429433107376,0.284517794847488,0.0555555559694767,0.100116394460201,0.731000006198883,65.8318,0.0,0.0495934709906578,11.8500003814697,5.36507940292358,3.5,204.212997436523,445.544952392578,0.0,0.105317510664463,3.0,0.0,5.69485330581665,0.98559856414795,3.0,3.0022,11.484375,0.125
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0294627826660872,15.996922492981,38.69,0.234708055853844,4.02216066481994,0.0,1.92,0.0217187218368053,0.301472395658493,0.0580769516527653,0.061677772551775,0.847000002861023,47.7218,0.0,0.0576347075402737,11.8500003814697,4.02216053009033,1.91999995708466,168.106995582581,336.140319824219,0.0,0.207053765654564,3.0,1.0,5.37238645553589,0.735702276229858,3.0,1.6347,9.55102040816327,0.142857142857143
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,14.0030765533447,12.89,0.125,2.22222222222222,0.0,1.33333333333333,0.00331744039431214,0.0,0.0286887660622597,0.0,-0.0410000011324883,24.237,0.0,0.0394014231860638,11.8500003814697,2.22222232818604,1.33333337306976,74.0619983673096,291.095306396484,0.0,0.145878687500954,1.0,0.0,5.71635961532593,0.0,1.0,1.0816,4.16666666666667,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,15.9959192276001,45.82,0.0833333358168602,3.40828402366864,0.0,1.99111111111111,-0.00380472932010889,0.131445854902267,0.0277777779847383,0.0402003787457943,3.00600004196167,40.001,0.0,0.0262950044125319,11.8900003433228,3.40828394889832,1.99111115932465,130.081996917725,317.913970947266,0.0,0.16107976436615,2.0,0.0,3.64778113365173,0.705118358135223,0.0,2.4264,8.1,0.1
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,78.9204025268555,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,3.08800005912781,30.569,0.0,0.0105100683867931,11.9998188018799,1.33333337306976,,251.722997665405,240.12043762207,0.0,0.243977874517441,0.0,1.0,8.25382423400879,0.577350258827209,0.0,2.4547,4.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.125156536698341,31.9720706939697,51.75,0.25,1.5,0.0,1.18518518518519,-0.0864193812012672,0.125,0.102189891040325,0.0208594240248203,-0.78600001335144,24.4,0.0,0.0484242029488087,11.9970207214355,1.5,1.1851851940155,116.096999168396,270.287078857422,0.0,0.267782419919968,3.0,0.0,5.98199987411499,1.20710682868958,3.0,0.8173,5.14285714285714,0.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,15.9979238510132,80.59,0.0680413842201233,5.0242214532872,0.0,3.7037037037037,0.0268169119954109,0.184195280075073,0.0240562614053488,0.0354054644703865,0.888000011444092,44.4991,0.0,0.0715005472302437,11.8500003814697,5.02422142028809,3.70370364189148,172.094995498657,174.863311767578,0.0,0.283392518758774,3.0,0.0,3.89729380607605,1.08377695083618,4.0,-0.1391,11.0769230769231,0.153846153846154
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,31.9748306274414,68.54,0.0833333358168602,3.1640625,0.0,2.21453287197232,0.00722408667206764,0.125,0.0277777779847383,0.0518641658127308,-0.377999991178513,42.5964,0.0,0.0388854183256626,11.9989995956421,3.1640625,2.21453285217285,162.148998260498,252.593017578125,0.0,0.322031021118164,3.0,0.0,6.84830188751221,1.71957874298096,3.0,1.7232,9.09090909090909,0.0909090909090909
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,15.9949188232422,41.46,0.185395404696465,5.915,0.0,3.5,-0.00537424627691507,0.19001992046833,0.0598527938127518,0.0423489958047867,1.54799997806549,61.6217,1.0,0.0324571207165718,11.8500003814697,5.91499996185303,3.5,188.144995689392,450.202301025391,0.0,0.107915632426739,3.0,0.0,3.40496802330017,0.61237245798111,2.0,3.8281,11.484375,0.1875
+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%29,0.0527046285569668,16.0168743133545,83.08,0.207336157560349,5.18559556786704,2.49804949760437,2.5344,-0.01543696410954,0.332864671945572,0.102627165615559,0.119389027357101,0.00999999977648258,52.4958,2.0,0.045834481716156,11.9989995956421,5.18559551239014,2.53439998626709,186.109996795654,325.636871337891,2.0,0.174828320741653,6.0,2.0,3.43913173675537,0.95430064201355,7.0,0.4721,12.0714285714286,0.214285714285714
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,78.91943359375,0.0,0.0,3.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,2.41599988937378,27.588,0.0,0.0230293441563845,11.9989070892334,3.0,4.0,183.829998016357,314.330444335938,0.0,0.0982715487480164,0.0,0.0,6.54528713226318,0.0,0.0,1.7762,4.0,0.333333333333333
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,34.9710578918457,0.0,0.0,3.2,0.0,3.0,-3.46944695195361e-18,0.0,0.0,0.0,2.37899994850159,31.081,0.0,0.0187640897929668,11.9986352920532,3.20000004768372,3.0,142.391996383667,279.460510253906,0.0,0.114917285740376,0.0,1.0,5.65861177444458,0.288675129413605,0.0,2.0714,6.0,0.4
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,15.9977855682373,21.76,0.185395404696465,3.6,0.0,1.97530864197531,0.081031359732151,0.19001992046833,0.0561312772333622,0.0408723466098309,0.903999984264374,41.677,0.0,0.0416921898722649,11.9967565536499,3.59999990463257,2.5,140.096996307373,391.045715332031,0.0,0.10557546466589,2.0,1.0,4.68258380889893,0.40824830532074,2.0,1.4642,7.63888888888889,0.25
+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%29,0.0,31.972677230835,84.81,0.0680413842201233,4.13265306122449,0.0,2.84444444444444,-0.0777667835354805,0.184195280075073,0.0144337564706802,0.0360260978341103,0.88400000333786,44.9438,0.0,0.0486375279724598,11.9984836578369,4.13265323638916,2.84444451332092,160.156998634338,345.802276611328,0.0,0.224180117249489,4.0,0.0,5.03663396835327,0.78147441148758,4.0,1.4234,9.09090909090909,0.181818181818182
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,15.9949169158936,35.25,0.0680413842201233,3.40828402366864,0.0,1.99111111111111,0.0512384288012981,0.184195280075073,0.0240562614053488,0.0477660782635212,0.955999970436096,42.1434,0.0,0.0472224876284599,11.9934787750244,3.40828394889832,1.99111115932465,126.093997001648,340.713409423828,0.0,0.0929321274161339,2.0,0.0,4.83613586425781,0.6910440325737,2.0,1.5858,8.1,0.1
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,16.0169334411621,114.37,0.0,6.50887573964497,2.37841415405273,5.32544378698225,-0.135909050703049,0.0,0.0,0.0,1.25399994850159,42.8164,1.0,0.0344476774334908,11.9989995956421,6.50887584686279,5.32544374465942,166.0759973526,345.329467773438,1.0,0.237175405025482,7.0,0.0,3.21959161758423,0.810617208480835,5.0,0.6191,12.0,0.545454545454545
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,15.9982604980469,76.75,0.0,4.83950617283951,1.0,3.55555555555556,-0.083023726940155,0.0,0.0,0.0,0.632000029087067,33.1475,1.0,0.0438454188406467,11.9964609146118,4.83950614929199,3.55555558204651,122.062997817993,276.975372314453,1.0,0.253977745771408,5.0,0.0,3.29502773284912,0.5,5.0,0.8726,9.0,0.5
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.040824830532074,15.9949188232422,26.93,0.383125245571136,4.24489795918367,0.0,2.02040816326531,0.0758760347962379,0.494860619306564,0.150803759694099,0.161230936646461,0.361000001430511,55.747,0.0,0.0347478538751602,11.9934062957764,4.24489784240723,2.02040815353394,176.133996009827,383.826232910156,2.0,0.222497880458832,1.0,1.0,4.99629163742065,0.941632390022278,3.0,1.4844,10.5155555555556,0.0666666666666667
+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%29,0.0,34.9688529968262,119.16,0.136082768440247,10.2222222222222,0.0,6.68244575936884,-0.0740996673703194,0.348461717367172,0.0535190440714359,0.141539007425308,0.679000020027161,97.4773,2.0,0.0402016267180443,11.8900003433228,10.222222328186,6.68244552612305,347.721994400024,524.569091796875,0.0,0.145626917481422,6.0,2.0,3.98049855232239,1.58041763305664,6.0,2.9532,20.3136,0.24
+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,0.0,15.9949197769165,41.46,0.240950956940651,6.63520408163265,0.0,3.36596055514974,0.0234450977295637,0.352613568305969,0.080686129629612,0.0878422856330872,2.65599989891052,77.0847,1.0,0.0479690991342068,11.8500003814697,6.63520431518555,3.36596059799194,236.188994407654,485.605651855469,0.0,0.205900654196739,3.0,0.0,5.22161436080933,0.878658592700958,3.0,3.0987,13.9591836734694,0.0952380952380952
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,15.9949169158936,20.23,0.102062076330185,3.2396694214876,0.0,2.0,0.000553774007130414,0.0589255653321743,0.0320750139653683,0.0185185186564922,1.11899995803833,37.0758,0.0,0.045083861798048,11.8500003814697,3.23966932296753,2.0,112.086997032166,285.856750488281,0.0,0.0912720337510109,1.0,1.0,4.90233945846558,0.5,1.0,1.7399,7.11111111111111,0.111111111111111
+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%2C1H3,0.162714943289757,15.9999399185181,74.97,0.661460280418396,5.5,0.0,2.08284023668639,-0.382040768861771,1.16455733776093,0.263788491487503,0.357752442359924,0.456000000238419,79.0695,0.0,0.0400000289082527,11.8999996185303,5.5,2.08284020423889,300.180992126465,620.427856445312,0.0,0.277479946613312,5.0,4.0,4.87101793289185,1.71298611164093,6.0,2.2765,15.2702331961591,0.037037037037037
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,78.9185180664062,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,2.41199994087219,24.421,0.0,0.010586915537715,11.9998188018799,1.33333337306976,,162.820997238159,232.009658813477,0.0,0.27433830499649,0.0,1.0,6.52099990844727,0.577350258827209,0.0,2.1425,4.0,0.0
+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%29,0.0340206921100616,16.0169353485107,151.13,0.20412415266037,5.10416666666667,0.536342144012451,3.02972651605232,0.115901544690132,0.446958005428314,0.0528985671699047,0.0679118558764458,1.74699997901917,51.1718,0.0,,11.9989995956421,5.10416650772095,3.02972650527954,216.115996360779,,0.0,0.277953714132309,5.0,1.0,3.398029088974,1.41068363189697,4.0,0.3882,12.4567474048443,0.117647058823529
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,30.973762512207,45.34,0.0,2.34375,0.0,2.66666666666667,-0.152551680803299,0.0,0.0,0.0,-0.214000001549721,27.5485,0.0,0.038615595549345,11.9965486526489,2.34375,2.66666674613953,115.003998756409,229.842819213867,0.0,0.313103824853897,3.0,0.0,2.7684953212738,1.20710682868958,3.0,1.1021,7.0,0.333333333333333
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,34.9710578918457,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.0,0.0,0.0,2.07399988174438,21.347,0.0,0.0110182128846645,11.9994735717773,1.33333337306976,,118.369997024536,228.677963256836,0.0,0.286561369895935,0.0,1.0,5.93843698501587,0.577350258827209,0.0,1.9864,4.0,0.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,16.0168190002441,32.67,0.0,11.0769230769231,1.0,11.0,-0.0256960652768612,0.0,0.0,0.0,4.48899984359741,61.035,1.0,0.0235079638659954,11.9989995956421,11.0769233703613,11.0,176.133996009827,461.254302978516,1.0,0.173591181635857,3.0,0.0,3.14517140388489,0.288675129413605,3.0,3.7403,14.0,0.769230769230769
+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%29,0.143905058503151,15.9989433288574,142.55,1.08718776702881,5.75,0.333333343267441,2.07428571428571,0.0280036497861147,2.27339005470276,0.58327841758728,0.980404198169708,-0.252000004053116,77.0717,0.0,0.0562360621988773,11.9943437576294,5.75,2.19809699058533,316.187993049622,337.981781005859,1.0,0.275514304637909,8.0,3.0,4.43083429336548,2.37026929855347,8.0,-0.7562,17.4156378600823,0.148148148148148
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,31.9720706939697,57.97,0.102062076330185,3.11111111111111,1.0,1.8,0.0120705673471093,0.0721687823534012,0.136930644512177,0.0612372420728207,0.714999973773956,32.4732,1.0,0.027466643601656,11.8999996185303,3.11111116409302,1.79999995231628,124.123999595642,323.238494873047,1.0,0.121190242469311,4.0,0.0,3.32324814796448,0.20412415266037,4.0,0.6545,6.125,0.125
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,34.9739570617676,0.0,0.0370370373129845,3.39506172839506,0.0,1.5625,-0.0746820494532585,0.222222223877907,0.0370370373129845,0.251976311206818,3.83400011062622,57.846,0.0,0.0111308004707098,11.9985628128052,3.3950617313385,1.5625,284.783992767334,377.83935546875,0.0,0.146525427699089,0.0,6.0,7.54407739639282,1.15470051765442,0.0,3.6444,10.0833333333333,0.0
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,31.9750823974609,415.74,0.33791571855545,19.076893502499,0.0,11.0048209366391,-0.122197970747948,0.897162735462189,0.125863581895828,0.273863315582275,-2.9300000667572,208.9188,2.0,0.0485594645142555,11.9961042404175,19.0768928527832,11.0048208236694,876.667987823486,1072.89929199219,0.0,0.30017551779747,18.0,0.0,5.21805763244629,8.67250442504883,22.0,5.7676,49.4343195266272,0.169230769230769
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0333333350718021,14.0143480300903,28.68,0.144337564706802,1.63265306122449,0.0,0.979591836734694,0.00833440199494362,0.0,0.0333333350718021,0.0,0.535000026226044,23.3247,0.0,0.041966401040554,11.9886379241943,1.63265311717987,0.979591846466064,76.0579986572266,265.553253173828,0.0,0.189372673630714,1.0,0.0,5.00773763656616,0.288675129413605,1.0,0.7181,4.16666666666667,0.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,16.0168151855469,32.67,0.0,4.16666666666667,1.0,2.66666666666667,-0.0203725434839725,0.0,0.0,0.0,0.570999979972839,28.716,1.0,0.0243726875633001,11.9989995956421,4.16666650772095,2.66666674613953,92.0569982528687,300.897033691406,1.0,0.173698246479034,3.0,0.0,3.14579558372498,0.20412415266037,3.0,1.0096,7.0,0.5
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,34.9720077514648,0.0,0.0,2.22222222222222,0.0,3.0,0.0448405742645264,0.0,0.0,0.0,3.02600002288818,30.438,0.0,0.00851734355092049,11.998706817627,2.22222232818604,3.0,165.833995819092,261.145935058594,0.0,0.246189966797829,0.0,0.0,6.75458335876465,0.666666686534882,0.0,3.0682,6.0,0.0
+InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,31.9740791320801,249.09,0.413860529661179,18.092665067542,0.0,10.9936224489796,0.0667069405317307,0.846838653087616,0.145334750413895,0.269423484802246,1.63100004196167,197.6645,3.0,0.0389901734888554,11.8500003814697,18.0926647186279,10.9936227798462,756.625988006592,1117.06335449219,0.0,0.302706837654114,12.0,0.0,5.56814384460449,6.67361116409302,14.0,9.9246,43.575409365125,0.169491525423729
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,15.9989643096924,44.76,0.0680413842201233,4.296875,0.0,3.515625,-0.252439826726913,0.184195280075073,0.0226804614067078,0.0546201802790165,1.24000000953674,41.265,0.0,0.0346099175512791,11.9967775344849,4.296875,3.515625,160.083995819092,364.152740478516,0.0,0.260687798261642,4.0,3.0,3.8557140827179,1.18972265720367,4.0,1.047,10.0833333333333,0.166666666666667
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,14.0030784606934,26.02,0.0680413842201233,2.72222222222222,0.0,1.70414201183432,0.00116423820145428,0.20412415266037,0.0240562614053488,0.0620014108717442,1.10800004005432,40.3284,0.0,0.0383920110762119,11.8500003814697,2.72222232818604,1.70414197444916,110.094997406006,308.165588378906,0.0,0.139932289719582,1.0,0.0,5.87873315811157,0.760079681873322,1.0,1.8856,7.11111111111111,0.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,16.016996383667,93.36,0.0,6.69421487603306,1.0,5.28925619834711,0.080247737467289,0.0,0.0,0.0,-2.36500000953674,37.5464,1.0,0.057802177965641,11.9989995956421,6.69421482086182,5.28925609588623,152.06499671936,233.405975341797,1.0,0.173885747790337,6.0,1.0,3.29998850822449,0.492799282073975,6.0,-1.6847,11.0,0.6
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,34.9701538085938,9.23,0.0,4.0,0.0,4.0,-0.0687064453959465,0.0,0.0,0.0,0.833999991416931,22.525,0.0,0.0509390272200108,11.998706817627,4.0,4.0,110.926997184753,309.703399658203,0.0,0.186238631606102,1.0,0.0,4.77278184890747,0.0,1.0,1.3956,5.0,0.5
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,16.0169315338135,85.49,0.0,6.69421487603306,1.41421353816986,4.44444444444444,-0.0670111775398254,0.0,0.0,0.0,-0.633000016212463,40.1916,2.0,0.0503643453121185,11.9989995956421,6.69421482086182,4.44444465637207,150.072997093201,253.47200012207,1.0,0.236371263861656,6.0,0.0,3.34048342704773,0.402368932962418,6.0,-0.104,11.0,0.5
+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%2922,0.0,78.927360534668,9.23,0.0740740746259689,7.08692476260044,0.0,3.25443786982249,-0.0133869862183928,0.422748655080795,0.03125,0.319626659154892,9.27099990844727,129.958,0.0,0.0114755108952522,11.9988374710083,7.08692455291748,3.2544379234314,959.17098903656,683.843688964844,0.0,0.155495092272758,1.0,0.0,9.58401584625244,2.19666647911072,1.0,11.1039,19.3263888888889,0.0833333333333333
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,16.0169315338135,83.34,0.0,7.11111111111111,0.0,7.0,0.0137762976810336,0.0,0.0,0.0,-1.74500000476837,36.2982,1.0,0.0516450852155685,11.9989995956421,7.11111116409302,7.0,136.065997123718,261.287536621094,0.0,0.287198930978775,4.0,0.0,2.96630382537842,0.288675129413605,4.0,-1.7748,10.0,0.666666666666667
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,34.970157623291,54.57,0.0,4.79289940828402,0.0,4.44444444444444,-0.253500878810883,0.0,0.0,0.0,1.20700001716614,42.4985,0.0,0.0418074950575829,11.9985990524292,4.79289960861206,4.44444465637207,213.919996261597,355.269653320312,0.0,0.457887351512909,4.0,0.0,3.13474416732788,1.33502495288849,4.0,2.6804,11.0,0.4
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,16.0168704986572,52.9,0.0,4.16666666666667,1.0,3.84,0.0271127112209797,0.0,0.0,0.0,-0.984000027179718,25.5108,1.0,0.0482502207159996,11.9989995956421,4.16666650772095,3.83999991416931,96.0449981689453,248.57926940918,1.0,0.173584669828415,4.0,0.0,3.01596093177795,0.288675129413605,4.0,-0.4081,7.0,0.5
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,34.9701538085938,0.0,0.0,4.0,0.0,4.0,-0.0365978591144085,0.0,0.0,0.0,2.09899997711182,25.713,0.0,0.0289225392043591,11.9986352920532,4.0,4.0,106.938997268677,314.33740234375,0.0,0.087548516690731,0.0,0.0,5.25948715209961,0.0,0.0,1.9777,5.0,0.25
+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%29,0.0,78.9183349609375,66.43,0.0833333358168602,6.66666666666667,0.0,4.42361111111111,0.0099865747615695,0.107038088142872,0.0277777779847383,0.0252291187644005,1.22800004482269,60.028,0.0,0.0434497259557247,11.9962329864502,6.66666650772095,4.42361116409302,276.020994186401,303.046508789062,0.0,0.304283171892166,3.0,0.0,4.26273488998413,1.20719146728516,4.0,0.906599999999999,14.0625,0.25
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,16.0168170928955,32.67,0.0,6.125,1.0,4.5,-0.0338809154927731,0.0,0.0,0.0,0.9549999833107,37.762,1.0,0.030296616256237,11.9989995956421,6.125,4.5,116.078997612,394.46044921875,1.0,0.174141317605972,3.0,0.0,3.34783816337585,0.20412415266037,3.0,1.3418,9.0,0.625
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,16.0168704986572,52.9,0.0,3.9375,1.0,5.0,0.0180034972727299,0.0,0.0,0.0,-0.523999989032745,30.1058,1.0,0.0404242090880871,11.9989995956421,3.9375,5.0,108.055997848511,291.959228515625,1.0,0.173602670431137,4.0,1.0,3.09585380554199,0.696923434734344,4.0,-0.0196,8.0,0.428571428571429
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,16.0061435699463,82.33,0.0680413842201233,3.40828402366864,1.41421353816986,1.99111111111111,-0.232845887541771,0.184195280075073,0.025000000372529,0.032566886395216,-0.819000005722046,27.5492,2.0,0.0423211492598057,11.9887866973877,3.40828394889832,1.99111115932465,138.061997413635,221.305267333984,1.0,0.413053452968597,6.0,0.0,3.23154306411743,0.6910440325737,6.0,-0.1765,8.1,0.1
+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%29,0.0,34.9688529968262,32.34,0.0833333358168602,5.0242214532872,0.5,3.7037037037037,-0.0961920469999313,0.142258897423744,0.0277777779847383,0.0453859269618988,0.754000008106232,54.1577,0.0,0.0343231186270714,11.8500003814697,5.02422142028809,3.70370364189148,187.564995765686,429.988220214844,1.0,0.278573483228683,3.0,0.0,4.76735353469849,1.0618349313736,3.0,2.4335,11.0769230769231,0.230769230769231
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,34.9701538085938,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.51900005340576,16.573,0.0,0.0378138162195683,11.9994735717773,2.0,0.0,82.9169979095459,271.755065917969,0.0,0.185354650020599,0.0,0.0,4.95766448974609,0.0,0.0,1.4215,3.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,19.0038166046143,32.67,0.0,7.43801652892562,1.0,12.25,0.00148752145469189,0.0,0.0,0.0,4.00699996948242,47.946,1.0,0.0156656056642532,11.9974756240845,7.43801641464233,12.25,254.088992118835,482.636840820312,1.0,0.410350888967514,3.0,0.0,3.11112141609192,3.32544445991516,3.0,3.6548,17.0,0.5625
+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%2C1-2H3,0.0,15.9992961883545,77.32,0.136082768440247,9.33333333333333,0.0,4.75,0.190553590655327,0.271017521619797,0.0481125228106976,0.0652146935462952,5.04400014877319,80.545,2.0,0.0668963193893433,11.9961776733398,9.33333301544189,4.75,284.18599319458,380.367248535156,0.0,0.338548570871353,6.0,0.0,3.39343595504761,1.0,6.0,3.3054,18.3402646502836,0.217391304347826
+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%29,0.0453609228134155,16.0,144.71,0.326092690229416,5.32544378698225,1.0,2.56,-0.234380409121513,0.601661562919617,0.115754850208759,0.145443856716156,-1.72200000286102,50.5509,0.0,0.0807278156280518,11.9962921142578,5.32544374465942,2.55999994277954,232.110995292664,286.434814453125,1.0,0.17237862944603,8.0,5.0,4.30835771560669,1.34810972213745,9.0,-2.9253,13.4320987654321,0.111111111111111
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,16.0168170928955,37.11,0.0555555559694767,3.6,1.0,1.97530864197531,0.0512915141880512,0.205950379371643,0.0333333350718021,0.114907123148441,0.517000019550323,40.5781,1.0,0.0221986621618271,11.9989995956421,3.59999990463257,1.9753086566925,142.096997261047,442.638366699219,2.0,0.173829406499863,3.0,2.0,3.37713432312012,0.867978751659393,3.0,0.7822,9.09090909090909,0.0909090909090909
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,16.0168704986572,45.82,0.0,3.06122448979592,0.0,2.66666666666667,-0.0162322614341974,0.0,0.0,0.0,1.08500003814697,28.915,0.0,0.0176333822309971,11.9989995956421,3.06122446060181,2.66666674613953,94.0489978790283,288.591796875,0.0,0.170593649148941,2.0,1.0,3.30446767807007,0.569035589694977,0.0,1.5848,7.0,0.333333333333333
+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%2C1H3,0.0288675129413605,15.9959259033203,40.62,0.451859205961227,8.39273356401384,0.0,3.81944444444444,-0.0513858273625374,0.63146436214447,0.137000188231468,0.149133294820786,2.36999988555908,84.4714,0.0,0.032870389521122,11.8500003814697,8.39273357391357,3.81944441795349,288.220993041992,559.991455078125,2.0,0.234621196985245,4.0,1.0,5.30177450180054,1.07653844356537,4.0,3.9178,17.8112,0.2
+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,0.0255155190825462,15.9979343414307,66.76,0.492833852767944,6.9575,0.0,3.02140309155767,-0.0209609065204859,0.861536383628845,0.148728296160698,0.193665519356728,1.61300003528595,87.9531,0.0,0.0579624436795712,11.8500003814697,6.95749998092651,3.02140307426453,304.215991973877,425.093383789062,0.0,0.295191198587418,4.0,0.0,4.90078210830688,1.80543994903564,4.0,3.5601,17.4156378600823,0.0740740740740741
+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%29,0.113077633082867,31.9720726013184,115.36,0.287457466125488,5.76,1.24957597255707,3.48444444444444,0.246934324502945,0.464041620492935,0.111281804740429,0.113859154284,1.76800000667572,65.9477,0.0,,11.9989995956421,5.76000022888184,3.48444437980652,244.190997123718,,1.0,0.277926117181778,5.0,0.0,3.41429138183594,1.44570577144623,5.0,2.723,13.4320987654321,0.222222222222222
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.117354027926922,15.9977836608887,26.3,0.16666667163372,1.25,0.0,0.75,-0.0263363141566515,0.0,0.0340206921100616,0.0,0.321000009775162,20.171,0.0,0.028713945299387,11.9969358444214,1.25,0.75,80.0419979095459,202.759078979492,0.0,0.281163245439529,2.0,1.0,3.4194347858429,0.577350258827209,2.0,0.3218,4.16666666666667,0.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,16.0168724060059,49.74,0.0,5.76,1.0,5.53086419753086,0.0163557380437851,0.0,0.0,0.0,-0.0130000002682209,38.246,1.0,0.0312242060899734,11.9989995956421,5.76000022888184,5.53086423873901,132.077997207642,333.683532714844,1.0,0.17405204474926,4.0,0.0,3.34685683250427,0.61237245798111,4.0,0.7448,10.0,0.555555555555556
+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%29,0.0733043998479843,16.0016937255859,116.18,0.234708055853844,6.43786982248521,0.0,3.75,0.0113497218117118,0.339345902204514,0.0544982254505157,0.0521887913346291,2.62199997901917,64.4645,0.0,,11.9937677383423,6.43787002563477,3.75,240.129994392395,,0.0,0.27817490696907,4.0,0.0,3.41343760490417,1.34020686149597,4.0,3.3799,14.409972299169,0.210526315789474
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,16.0168724060059,52.9,0.102062076330185,5.77777777777778,1.0,3.27272727272727,0.0253563448786736,0.0589255653321743,0.0320750139653683,0.0185185186564922,0.671000003814697,54.4218,1.0,0.0376082137227058,11.9989995956421,5.77777767181396,3.27272725105286,180.121995925903,431.379119873047,1.0,0.17385445535183,4.0,2.0,3.37545418739319,0.787269115447998,4.0,1.7217,12.0714285714286,0.285714285714286
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,15.9979257583618,91.64,0.0680413842201233,4.48148148148148,0.0,2.47933884297521,0.00485660415142775,0.146608799695969,0.0240562614053488,0.0455728359520435,2.68199992179871,48.823,0.0,0.019685348495841,11.8900003433228,4.48148155212402,2.47933888435364,176.086996078491,356.922698974609,0.0,0.164609462022781,4.0,0.0,3.71671867370605,1.13128232955933,0.0,2.8578,11.0769230769231,0.153846153846154
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,14.003077507019,26.02,0.102062076330185,2.34375,0.0,1.5,-0.000180991701199673,0.102062076330185,0.0320750139653683,0.0185185186564922,0.535000026226044,30.8544,,0.0443611964583397,11.8500003814697,2.34375,1.5,86.072998046875,354.074310302734,,0.0978959873318672,1.0,0.0,5.40718269348145,0.288675129413605,1.0,1.2688,5.14285714285714,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0456435456871986,16.0169315338135,81.07,0.253436774015427,4.296875,0.0,2.49307479224377,0.0242553763091564,0.244929805397987,0.0735306888818741,0.0750136449933052,1.20899999141693,46.2284,0.0,0.043402586132288,11.9989995956421,4.296875,2.49307489395142,160.087996482849,482.202117919922,0.0,0.175470590591431,4.0,0.0,3.57327485084534,1.46423423290253,2.0,1.7088,10.0833333333333,0.166666666666667
+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%2C5-8H2,0.0,15.9989681243896,43.52,0.25,5.10416666666667,0.0,2.83111111111111,0.11322183907032,0.353553384542465,0.0758903026580811,0.0782360136508942,0.569999992847443,56.912,0.0,0.0493148937821388,11.996711730957,5.10416650772095,3.76923084259033,208.127994537354,467.506134033203,0.0,0.107248842716217,4.0,2.0,4.70726680755615,0.81649661064148,4.0,1.2418,11.1111111111111,0.333333333333333
+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%29,0.079056940972805,31.9720726013184,131.57,0.151374712586403,5.77777777777778,0.721124768257141,3.96,-0.178969472646713,0.232307806611061,0.0748838111758232,0.0663094148039818,1.09899997711182,55.1635,1.0,0.0449089035391808,11.9989995956421,5.77777767181396,3.96000003814697,208.157998085022,384.117828369141,0.0,0.228400766849518,6.0,0.0,3.9799542427063,0.992799282073975,5.0,1.9203,12.0714285714286,0.285714285714286
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,34.9710578918457,54.57,0.0,8.32,0.0,7.04,-0.0550851002335548,0.0,0.0,0.0,1.60500001907349,57.6225,0.0,0.037578247487545,11.9985628128052,8.31999969482422,7.03999996185303,273.394994735718,429.921752929688,0.0,0.4540795981884,4.0,0.0,3.52768158912659,0.926776707172394,4.0,2.8607,14.0,0.692307692307692
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,15.9974164962769,12.53,0.0,0.222222222222222,0.0,0.0,0.0,0.0,0.0,0.0,-0.189999997615814,10.819,0.0,0.0498680770397186,11.997163772583,0.222222223877907,0.0,40.0209989547729,215.068954467773,0.0,0.0920329913496971,1.0,0.0,3.54168629646301,0.0,1.0,0.0166,1.33333333333333,0.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,31.9742794036865,44.45,0.0,5.0,0.0,5.33333333333333,-0.00359480432234704,0.0,0.0,0.0,1.72099995613098,30.09,1.0,0.0428480468690395,11.9971828460693,5.0,5.33333349227905,94.1180000305176,374.056427001953,0.0,0.278419822454453,2.0,0.0,5.09762191772461,0.0,2.0,1.2752,6.0,0.4
+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%29,0.0,,181.28,0.23814482986927,10.7448015122873,0.679617702960968,6.75,-0.116598188877106,0.329094469547272,0.0801875367760658,0.0944978967308998,6.52899980545044,111.5428,0.0,0.0304906964302063,,10.7448015213013,6.75,416.285992622375,657.295593261719,0.0,,8.0,0.0,,3.19487428665161,3.0,6.0215,24.638671875,0.21875
\ No newline at end of file
diff --git a/cv/data/csv/RAT_constitutional.csv b/cv/data/csv/RAT_constitutional.csv
index abdeb5c..3590c1e 100644
--- a/cv/data/csv/RAT_constitutional.csv
+++ b/cv/data/csv/RAT_constitutional.csv
@@ -1,512 +1,512 @@
-SMILES,XLogP,MLogP,nB,nAromBond,nAtomLC,nAtomP,nAtom,ALogP,AMR,nRotB
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.22399997711182,2.55999994277954,11.0,11.0,0.0,10.0,18.0,1.94780004024506,49.1528015136719,0.0
-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%29,1.75300002098083,1.57000005245209,18.0,10.0,4.0,16.0,24.0,0.318199992179871,26.1991996765137,3.0
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,2.2260000705719,1.67999994754791,21.0,5.0,5.0,10.0,35.0,-0.83380001783371,49.9392013549805,5.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,4.27099990844727,2.23000001907349,18.0,12.0,0.0,12.0,22.0,4.25909996032715,83.0523986816406,1.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.861999988555908,1.57000005245209,5.0,0.0,2.0,0.0,11.0,-0.641600012779236,17.0060005187988,1.0
-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%29,2.11100006103516,2.23000001907349,18.0,6.0,2.0,8.0,29.0,0.0842000022530556,64.2021026611328,2.0
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,1.18900001049042,1.46000003814697,19.0,10.0,5.0,8.0,26.0,-0.639100015163422,24.550199508667,4.0
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,1.42299997806549,1.78999996185303,13.0,0.0,2.0,8.0,25.0,-0.816699981689453,44.8168983459473,2.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,-0.642000019550323,1.46000003814697,8.0,0.0,2.0,3.0,17.0,-0.487800002098083,30.8059005737305,1.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.409000009298325,1.78999996185303,9.0,6.0,0.0,8.0,16.0,-0.621299982070923,42.771598815918,0.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.39699995517731,2.11999988555908,12.0,6.0,6.0,6.0,24.0,1.46350002288818,53.2535018920898,4.0
-InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,2.76999998092651,1.67999994754791,19.0,0.0,7.0,5.0,27.0,2.72370004653931,77.7978973388672,3.0
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,-1.60000002384186,2.33999991416931,22.0,12.0,0.0,20.0,32.0,-3.28999996185303,81.9224014282227,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.722000002861023,1.67999994754791,10.0,0.0,3.0,0.0,21.0,0.757499992847443,45.0453987121582,2.0
-InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,1.75199997425079,2.77999997138977,20.0,12.0,5.0,16.0,31.0,0.948599994182587,76.3904037475586,2.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,7.65399980545044,3.66000008583069,28.0,6.0,11.0,12.0,66.0,-0.770600020885468,106.09700012207,16.0
-InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,-0.528999984264374,1.89999997615814,15.0,6.0,2.0,7.0,28.0,-0.155000001192093,64.4610977172852,2.0
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,-0.0810000002384186,2.55999994277954,26.0,12.0,3.0,9.0,45.0,0.228000000119209,102.843399047852,5.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,1.38199996948242,1.35000002384186,2.0,0.0,3.0,0.0,5.0,0.774999976158142,11.5198001861572,0.0
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.49300003051758,3.44000005722046,25.0,6.0,2.0,7.0,46.0,1.51349997520447,88.3620986938477,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.88199996948242,1.01999998092651,7.0,0.0,8.0,0.0,8.0,3.37639999389648,41.8779983520508,1.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,-0.377000004053116,1.46000003814697,9.0,0.0,10.0,3.0,20.0,-0.492900013923645,33.7461013793945,5.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.08299994468689,1.89999997615814,8.0,6.0,0.0,8.0,14.0,0.277200013399124,34.1668014526367,0.0
-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%2C1-5H3,0.90499997138977,2.89000010490417,28.0,0.0,12.0,5.0,58.0,0.471199989318848,99.7536010742188,9.0
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,2.67700004577637,3.0,22.0,12.0,7.0,17.0,35.0,1.29530000686646,84.1917037963867,3.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.57100009918213,2.67000007629395,14.0,12.0,0.0,13.0,23.0,1.85249996185303,61.0769004821777,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.377000004053116,1.89999997615814,8.0,6.0,1.0,6.0,14.0,0.278899997472763,36.4939994812012,1.0
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,-0.757000029087067,1.57000005245209,21.0,0.0,1.0,4.0,38.0,-1.46589994430542,64.421501159668,2.0
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,-0.323000013828278,1.24000000953674,8.0,0.0,2.0,6.0,12.0,0.336699992418289,24.3743000030518,1.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.742999970912933,1.46000003814697,3.0,0.0,4.0,2.0,9.0,0.555599987506866,20.3145999908447,0.0
-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%2C1-2H3,2.45900011062622,2.67000007629395,18.0,12.0,2.0,15.0,32.0,1.60930001735687,72.6808013916016,2.0
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,2.22900009155273,1.78999996185303,12.0,0.0,13.0,6.0,29.0,-0.134900003671646,44.2860984802246,8.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,-0.446999996900558,1.67999994754791,10.0,6.0,4.0,9.0,17.0,-0.224000006914139,40.3876991271973,2.0
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.754999995231628,2.67000007629395,27.0,6.0,2.0,11.0,39.0,-1.72850000858307,79.405403137207,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.653999984264374,1.89999997615814,8.0,6.0,0.0,8.0,14.0,0.277200013399124,34.1668014526367,0.0
-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,-0.582000017166138,2.33999991416931,17.0,12.0,0.0,16.0,30.0,-2.37120008468628,73.6706008911133,1.0
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.497000008821487,1.35000002384186,4.0,0.0,5.0,4.0,10.0,0.57150000333786,15.5243997573853,1.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.818000018596649,1.67999994754791,8.0,0.0,2.0,3.0,18.0,-0.954599976539612,26.8162994384766,1.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.834999978542328,1.46000003814697,14.0,0.0,7.0,5.0,29.0,0.0841000005602837,55.7243003845215,5.0
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,-0.767000019550323,1.01999998092651,9.0,0.0,10.0,6.0,15.0,-0.118600003421307,28.9158992767334,4.0
-InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,1.432000041008,2.55999994277954,15.0,12.0,0.0,13.0,24.0,1.12870001792908,63.148998260498,1.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.382999986410141,1.78999996185303,7.0,5.0,2.0,5.0,13.0,-0.602800011634827,8.89589977264404,1.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,-0.149000003933907,1.12999999523163,6.0,0.0,7.0,6.0,12.0,0.425300002098083,22.8313007354736,2.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.188999995589256,1.89999997615814,16.0,0.0,1.0,5.0,32.0,-1.69229996204376,56.4845008850098,3.0
-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%2C1-2H3,0.882000029087067,2.55999994277954,19.0,12.0,2.0,16.0,34.0,-0.975000023841858,79.8580017089844,3.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.86400008201599,1.12999999523163,4.0,0.0,4.0,0.0,5.0,3.58459997177124,26.8490009307861,0.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.84800004959106,1.89999997615814,3.0,0.0,4.0,2.0,12.0,1.79589998722076,19.9312992095947,0.0
-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%29,2.04299998283386,3.44000005722046,32.0,12.0,11.0,7.0,58.0,0.716099977493286,121.12149810791,8.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.633000016212463,1.35000002384186,10.0,0.0,11.0,6.0,22.0,0.0143999997526407,38.9272994995117,5.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.54399991035461,2.45000004768372,13.0,6.0,3.0,8.0,27.0,1.2393000125885,57.9244995117188,4.0
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,6.95699977874756,2.89000010490417,22.0,19.0,3.0,19.0,28.0,-0.0465999990701675,2.88579988479614,1.0
-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%2C1H3,1.65199995040894,2.77999997138977,28.0,12.0,2.0,18.0,36.0,-1.13530004024506,90.2273025512695,1.0
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,-0.153999999165535,1.35000002384186,11.0,0.0,2.0,3.0,21.0,-0.469199985265732,39.0746002197266,2.0
-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%29,2.32599997520447,2.00999999046326,17.0,6.0,11.0,6.0,31.0,1.86329996585846,61.6183013916016,7.0
-InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,-0.734000027179718,2.11999988555908,19.0,12.0,3.0,16.0,25.0,-1.01160001754761,78.3058013916016,3.0
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.76999998092651,1.57000005245209,10.0,0.0,11.0,6.0,24.0,-0.478100001811981,36.4803009033203,6.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,1.39100003242493,2.11999988555908,12.0,0.0,4.0,3.0,29.0,-2.05229997634888,41.7888984680176,3.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.76800000667572,2.23000001907349,12.0,6.0,0.0,9.0,19.0,0.767099976539612,44.7696990966797,0.0
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,6.07000017166138,2.77999997138977,17.0,12.0,4.0,15.0,29.0,-0.0716999992728233,13.9007997512817,2.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.544000029563904,1.67999994754791,16.0,0.0,6.0,4.0,33.0,1.18340003490448,60.3378982543945,3.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.20499992370605,1.67999994754791,17.0,6.0,2.0,9.0,28.0,-0.47189998626709,19.2633991241455,3.0
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.976000010967255,0.469999998807907,14.0,0.0,15.0,4.0,20.0,-0.0697999969124794,25.5303001403809,8.0
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.791000008583069,3.99000000953674,55.0,24.0,4.0,23.0,89.0,3.1363000869751,216.126693725586,13.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.0550000667572,1.46000003814697,5.0,0.0,6.0,0.0,11.0,2.49469995498657,35.636100769043,2.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,-0.017000000923872,1.24000000953674,10.0,0.0,2.0,3.0,18.0,-0.486900001764297,33.8841018676758,2.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.206000000238419,2.55999994277954,20.0,12.0,0.0,18.0,26.0,0.370599985122681,70.934196472168,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,1.08800005912781,1.57000005245209,2.0,0.0,3.0,2.0,6.0,0.543099999427795,10.1890001296997,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.282999992370605,1.89999997615814,8.0,0.0,2.0,5.0,17.0,-0.689899981021881,29.0034008026123,1.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.20200002193451,1.89999997615814,11.0,6.0,0.0,7.0,17.0,1.90939998626709,52.7841987609863,0.0
-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%2C1-6H2,4.01100015640259,1.24000000953674,19.0,0.0,20.0,5.0,35.0,4.28550004959106,83.1691970825195,12.0
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,9.63399982452393,3.76999998092651,32.0,0.0,33.0,3.0,83.0,-4.3621997833252,106.715103149414,26.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.924000024795532,2.67000007629395,16.0,12.0,0.0,7.0,29.0,0.478399991989136,71.1719970703125,2.0
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.090999998152256,1.67999994754791,9.0,0.0,10.0,3.0,22.0,0.157499998807907,40.089900970459,5.0
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,5.11899995803833,3.44000005722046,27.0,0.0,1.0,5.0,56.0,0.760399997234344,91.8352966308594,0.0
-InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,1.17999994754791,2.23000001907349,22.0,6.0,5.0,9.0,39.0,2.52049994468689,87.6377029418945,4.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.37599992752075,2.55999994277954,15.0,12.0,2.0,14.0,26.0,1.07239997386932,67.1669998168945,3.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,2.05100011825562,2.77999997138977,18.0,15.0,2.0,14.0,30.0,0.691200017929077,74.5651016235352,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.526000022888184,1.78999996185303,5.0,0.0,0.0,0.0,13.0,-0.706900000572205,16.86669921875,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.428000003099442,1.57000005245209,4.0,0.0,5.0,3.0,12.0,-0.202099993824959,19.729700088501,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,-0.968999981880188,1.12999999523163,4.0,0.0,5.0,2.0,9.0,-1.90120005607605,11.4048004150391,1.0
-InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,2.3529999256134,1.89999997615814,13.0,0.0,14.0,6.0,33.0,-0.92739999294281,49.8160018920898,8.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.11899995803833,1.57000005245209,11.0,6.0,2.0,11.0,17.0,-1.25680005550385,9.67249965667725,1.0
-InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.65100002288818,2.55999994277954,22.0,12.0,2.0,19.0,29.0,0.0678000003099442,19.0799007415771,1.0
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.99099999666214,2.23000001907349,18.0,12.0,2.0,17.0,29.0,-0.905399978160858,76.3081970214844,2.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.800999999046326,1.78999996185303,4.0,0.0,5.0,0.0,15.0,0.573300004005432,22.0650997161865,0.0
-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%29,1.38399994373322,1.24000000953674,15.0,5.0,2.0,8.0,20.0,0.143500000238419,27.4755992889404,2.0
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,1.4539999961853,2.89000010490417,27.0,12.0,4.0,16.0,43.0,0.693899989128113,101.468200683594,5.0
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1.28600001335144,2.89000010490417,18.0,12.0,0.0,7.0,35.0,1.37119996547699,79.7360000610352,2.0
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,9.92399978637695,4.65000009536743,33.0,0.0,24.0,21.0,75.0,7.00880002975464,151.312805175781,10.0
-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%29,0.953999996185303,2.45000004768372,17.0,6.0,0.0,7.0,30.0,-0.456800013780594,61.1085014343262,0.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,2.47399997711182,3.0,21.0,12.0,3.0,16.0,41.0,1.85199999809265,93.3126983642578,4.0
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,-0.628000020980835,1.46000003814697,7.0,0.0,8.0,3.0,16.0,-0.467200011014938,29.6861991882324,3.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.28900003433228,2.33999991416931,10.0,6.0,0.0,7.0,23.0,1.54589998722076,47.3516006469727,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.347000002861023,1.24000000953674,6.0,0.0,0.0,5.0,12.0,-0.884400010108948,18.7336006164551,0.0
-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,-0.400000005960464,2.55999994277954,18.0,12.0,3.0,15.0,25.0,-0.31810000538826,32.6370010375977,1.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.86400008201599,1.12999999523163,4.0,0.0,4.0,0.0,5.0,3.58459997177124,26.8490009307861,0.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,-1.21200001239777,1.01999998092651,16.0,5.0,7.0,8.0,27.0,-0.354999989271164,33.9707984924316,5.0
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,3.51500010490417,2.77999997138977,19.0,12.0,2.0,15.0,35.0,2.13059997558594,78.4681015014648,3.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.68199992179871,1.57000005245209,13.0,6.0,3.0,12.0,19.0,0.548799991607666,11.273699760437,2.0
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.46900001168251,2.45000004768372,17.0,6.0,8.0,7.0,38.0,0.114500001072884,70.8731002807617,5.0
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.611999988555908,1.57000005245209,5.0,0.0,1.0,0.0,10.0,0.563000023365021,20.056999206543,1.0
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,1.51999998092651,5.19999980926514,96.0,6.0,3.0,11.0,182.0,-5.45800018310547,289.450012207031,8.0
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.442999958992,1.67999994754791,7.0,0.0,8.0,2.0,19.0,-0.682500004768372,23.8108997344971,3.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,1.92999994754791,1.57000005245209,6.0,0.0,7.0,3.0,16.0,-1.46490001678467,25.7915000915527,3.0
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,3.03699994087219,2.55999994277954,21.0,6.0,5.0,15.0,39.0,0.0366000011563301,78.1986999511719,5.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.76800000667572,2.23000001907349,12.0,6.0,0.0,9.0,19.0,0.767099976539612,44.7696990966797,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.61999988555908,1.46000003814697,12.0,6.0,0.0,7.0,13.0,2.68379998207092,56.1422996520996,0.0
-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,5.95599985122681,3.66000008583069,24.0,24.0,0.0,20.0,32.0,3.11319994926453,93.4252014160156,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,1.8289999961853,1.57000005245209,11.0,0.0,1.0,3.0,23.0,2.48729991912842,49.611499786377,1.0
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.72900009155273,2.55999994277954,10.0,0.0,2.0,2.0,26.0,2.14240002632141,46.0152015686035,1.0
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,5.05800008773804,2.45000004768372,14.0,0.0,15.0,3.0,41.0,-2.54060006141663,51.1691017150879,11.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.305999994277954,2.23000001907349,31.0,12.0,3.0,27.0,45.0,0.563000023365021,113.425003051758,4.0
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.0799999982118607,2.67000007629395,29.0,0.0,0.0,4.0,54.0,-1.01660001277924,93.2130966186523,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,2.0699999332428,1.78999996185303,8.0,0.0,9.0,5.0,20.0,-0.499000012874603,30.1527004241943,3.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.94099998474121,1.57000005245209,13.0,6.0,2.0,7.0,16.0,2.74830007553101,61.1803016662598,1.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,5.55000019073486,1.24000000953674,19.0,0.0,20.0,5.0,35.0,5.15250015258789,101.070198059082,12.0
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,1.39199995994568,1.46000003814697,10.0,0.0,4.0,4.0,21.0,0.330199986696243,41.6189994812012,2.0
-InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,3.03500008583069,3.32999992370605,24.0,0.0,0.0,2.0,49.0,0.174999997019768,82.4268035888672,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0130000002682209,2.00999999046326,9.0,6.0,0.0,8.0,19.0,-0.543600022792816,42.3373985290527,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.379999995231628,1.67999994754791,6.0,0.0,0.0,0.0,14.0,-0.261799991130829,22.0869998931885,0.0
-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%29,1.80499994754791,2.67000007629395,18.0,12.0,4.0,15.0,29.0,1.80690002441406,72.8276977539062,2.0
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.620999991893768,1.89999997615814,10.0,6.0,4.0,9.0,18.0,0.945100009441376,44.6372985839844,2.0
-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%29,0.880999982357025,1.35000002384186,18.0,5.0,2.0,16.0,23.0,-1.28090000152588,32.3368988037109,3.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.759999990463257,1.57000005245209,13.0,0.0,1.0,5.0,23.0,-0.761099994182587,50.7221984863281,3.0
-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%29,1.28699994087219,1.35000002384186,18.0,5.0,4.0,16.0,24.0,0.318199992179871,26.1991996765137,3.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,3.10800004005432,2.89000010490417,20.0,12.0,6.0,10.0,34.0,1.60720002651215,84.3436965942383,5.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.46599996089935,2.45000004768372,12.0,11.0,0.0,11.0,20.0,0.75110000371933,52.7025985717773,0.0
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.526000022888184,1.78999996185303,11.0,6.0,4.0,9.0,18.0,0.854900002479553,44.7650985717773,2.0
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,-2.98799991607666,2.33999991416931,61.0,24.0,3.0,56.0,80.0,-3.44420003890991,214.381393432617,9.0
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,1.17999994754791,2.23000001907349,22.0,6.0,5.0,9.0,39.0,2.52049994468689,87.6377029418945,4.0
-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%29,3.38199996948242,3.76999998092651,49.0,16.0,4.0,18.0,80.0,-1.78890001773834,162.10270690918,5.0
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.74300003051758,1.57000005245209,14.0,5.0,3.0,8.0,21.0,0.389899998903275,12.2983999252319,2.0
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,-0.976999998092651,1.12999999523163,9.0,0.0,2.0,8.0,12.0,-0.648500025272369,26.4381008148193,1.0
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.74500000476837,1.89999997615814,10.0,0.0,2.0,3.0,24.0,-1.53059995174408,32.6394996643066,1.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.26300001144409,1.24000000953674,5.0,0.0,6.0,0.0,8.0,1.58940005302429,12.0193004608154,1.0
-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%2C1-2H3,2.06800007820129,2.89000010490417,20.0,12.0,2.0,17.0,36.0,0.689499974250793,86.6268005371094,4.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.479000002145767,2.77999997138977,20.0,12.0,0.0,17.0,29.0,0.746500015258789,75.5550003051758,0.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.96199989318848,2.55999994277954,15.0,12.0,0.0,12.0,22.0,3.15300011634827,68.9038009643555,1.0
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.698000013828278,1.89999997615814,7.0,0.0,8.0,3.0,21.0,0.0804999992251396,32.8469009399414,3.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.0439999997615814,1.57000005245209,4.0,0.0,5.0,5.0,9.0,-0.468600004911423,18.0569000244141,1.0
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.165000006556511,2.00999999046326,14.0,6.0,2.0,6.0,24.0,-1.20560002326965,48.7565994262695,2.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.790000021457672,0.800000011920929,9.0,0.0,10.0,9.0,15.0,-0.913600027561188,14.2807998657227,4.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.861999988555908,2.11999988555908,16.0,0.0,0.0,3.0,32.0,-1.77540004253387,45.557300567627,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.901000022888184,1.89999997615814,8.0,6.0,0.0,7.0,14.0,0.575399994850159,39.2218017578125,0.0
-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%2C1-3H3,6.34200000762939,4.09999990463257,30.0,18.0,6.0,21.0,57.0,3.6470000743866,132.098602294922,8.0
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,4.36899995803833,3.32999992370605,28.0,12.0,10.0,19.0,55.0,3.57340002059937,114.379302978516,6.0
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.617999970912933,1.57000005245209,4.0,0.0,5.0,5.0,10.0,0.519200026988983,18.5485000610352,1.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.27799999713898,1.78999996185303,9.0,0.0,1.0,3.0,21.0,-0.965300023555756,31.4006996154785,1.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.816999971866608,1.78999996185303,4.0,0.0,5.0,4.0,11.0,0.608200013637543,22.2698993682861,1.0
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,1.74800002574921,2.45000004768372,23.0,6.0,5.0,6.0,44.0,-0.399100005626678,80.3808975219727,5.0
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,1.11800003051758,2.55999994277954,19.0,11.0,7.0,7.0,37.0,0.0872000008821487,83.9619979858398,6.0
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.479000002145767,1.12999999523163,8.0,0.0,9.0,6.0,15.0,0.82590001821518,27.4314994812012,4.0
-InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,7.01999998092651,2.45000004768372,20.0,12.0,5.0,6.0,28.0,3.14249992370605,35.7430992126465,3.0
-InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,-1.40199995040894,1.78999996185303,20.0,0.0,3.0,5.0,35.0,-2.74819993972778,62.8157997131348,4.0
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,-0.549000024795532,1.78999996185303,17.0,6.0,10.0,10.0,31.0,1.02190005779266,68.3355026245117,6.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.305999994277954,2.23000001907349,31.0,12.0,3.0,27.0,45.0,0.456299990415573,113.349899291992,4.0
-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%2C1-6H3,2.32800006866455,3.88000011444092,49.0,12.0,4.0,12.0,86.0,-1.58270001411438,164.028198242188,10.0
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.7039999961853,2.00999999046326,14.0,11.0,3.0,13.0,19.0,-0.0465999990701675,2.88579988479614,1.0
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,-0.568000018596649,1.24000000953674,16.0,0.0,6.0,5.0,30.0,-0.470800012350082,56.2779998779297,5.0
-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%29,1.26800000667572,2.77999997138977,20.0,12.0,4.0,17.0,29.0,1.24210000038147,75.6056976318359,1.0
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,-0.245000004768372,2.45000004768372,24.0,12.0,4.0,21.0,39.0,0.45100000500679,95.6656036376953,4.0
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,6.7649998664856,2.77999997138977,17.0,0.0,18.0,3.0,50.0,-3.40459990501404,59.9039001464844,14.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.857999980449677,1.12999999523163,8.0,0.0,9.0,6.0,16.0,-0.114100001752377,29.1236000061035,4.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.47399997711182,2.23000001907349,7.0,6.0,0.0,6.0,15.0,1.84979999065399,35.2378005981445,0.0
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,1.02699995040894,2.77999997138977,27.0,0.0,2.0,5.0,53.0,0.391999989748001,94.714599609375,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.23199999332428,1.35000002384186,4.0,0.0,5.0,3.0,11.0,-1.0025999546051,14.775899887085,0.0
-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%29,3.21099996566772,2.45000004768372,19.0,6.0,7.0,7.0,38.0,1.87860000133514,81.5868988037109,9.0
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1.67499995231628,1.67999994754791,17.0,0.0,7.0,15.0,25.0,1.01590001583099,30.6247997283936,3.0
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,-0.0450000017881393,1.57000005245209,7.0,0.0,0.0,0.0,17.0,0.947700023651123,33.3986015319824,0.0
-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%29,2.29200005531311,2.45000004768372,16.0,11.0,5.0,14.0,26.0,1.73619997501373,63.7247009277344,2.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.14199995994568,1.89999997615814,11.0,6.0,0.0,9.0,16.0,-0.356000006198883,38.6888008117676,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.60399997234344,2.00999999046326,7.0,6.0,0.0,6.0,12.0,1.77209997177124,35.6720008850098,0.0
-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,-0.250999987125397,1.24000000953674,21.0,0.0,5.0,4.0,42.0,-0.150399997830391,83.9918975830078,8.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-1.49500000476837,1.67999994754791,9.0,0.0,10.0,3.0,23.0,-0.479900002479553,40.1720008850098,5.0
-InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.570999979972839,1.46000003814697,3.0,0.0,4.0,2.0,7.0,0.350100010633469,16.4715003967285,1.0
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,1.05599999427795,2.77999997138977,28.0,6.0,5.0,7.0,57.0,-1.80219995975494,99.2518005371094,8.0
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.188999995589256,1.78999996185303,16.0,0.0,3.0,3.0,31.0,1.17110002040863,67.0607986450195,3.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,2.34800004959106,2.00999999046326,4.0,0.0,5.0,4.0,13.0,1.8614000082016,24.5764007568359,1.0
-InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.301999986171722,2.00999999046326,9.0,6.0,3.0,6.0,19.0,0.203500002622604,43.0320014953613,2.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.5,2.33999991416931,10.0,6.0,0.0,7.0,23.0,1.54589998722076,47.3516006469727,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.694000005722046,1.67999994754791,5.0,0.0,6.0,5.0,12.0,0.10530000180006,21.1049995422363,2.0
-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,-1.79100000858307,1.35000002384186,12.0,0.0,13.0,3.0,22.0,-1.31159996986389,38.2419013977051,6.0
-InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.15900003910065,2.23000001907349,17.0,0.0,0.0,3.0,35.0,-0.810400009155273,52.7211990356445,0.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.57299995422363,1.24000000953674,9.0,0.0,10.0,3.0,17.0,1.34860002994537,29.7943992614746,4.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-0.247999995946884,1.57000005245209,10.0,0.0,11.0,4.0,23.0,-0.034000001847744,39.0854988098145,4.0
-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%29,1.34500002861023,1.57000005245209,21.0,0.0,9.0,7.0,40.0,-0.522899985313416,64.0654983520508,9.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.46600008010864,1.67999994754791,10.0,6.0,0.0,7.0,13.0,1.94640004634857,46.7098999023438,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.138999998569489,1.57000005245209,5.0,0.0,0.0,3.0,9.0,-0.0447000004351139,15.5530996322632,0.0
-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%29,1.28199994564056,2.45000004768372,17.0,6.0,0.0,7.0,30.0,0.0472999997437,61.2617988586426,0.0
-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%29,1.80200004577637,2.45000004768372,21.0,12.0,0.0,16.0,32.0,1.46519994735718,75.1922988891602,1.0
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,1.02100002765656,3.22000002861023,29.0,0.0,4.0,6.0,54.0,-0.857699990272522,97.1956024169922,2.0
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,3.32699990272522,2.00999999046326,21.0,11.0,2.0,18.0,27.0,-0.380899995565414,25.6646995544434,2.0
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,3.39000010490417,2.33999991416931,27.0,11.0,3.0,18.0,39.0,0.449499994516373,34.0452003479004,3.0
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,-3.34999990463257,1.35000002384186,4.0,0.0,5.0,3.0,10.0,-1.19149994850159,16.0034008026123,1.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.834999978542328,1.46000003814697,10.0,5.0,2.0,8.0,18.0,0.0841000005602837,55.7243003845215,1.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,5.97900009155273,1.35000002384186,25.0,0.0,0.0,0.0,22.0,5.35629987716675,88.0130996704102,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,-0.275000005960464,1.35000002384186,4.0,0.0,5.0,3.0,11.0,0.0908000022172928,20.050500869751,1.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,-0.560999989509583,1.57000005245209,10.0,0.0,11.0,5.0,29.0,-1.11600005626678,48.6383018493652,3.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,-1.98099994659424,1.35000002384186,13.0,0.0,5.0,3.0,27.0,-1.93599998950958,43.4147987365723,3.0
-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%2C1-2H3,4.6230001449585,4.32000017166138,48.0,6.0,9.0,7.0,89.0,1.6298999786377,175.290298461914,13.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.40599989891052,1.67999994754791,14.0,6.0,2.0,10.0,14.0,2.55640006065369,59.7775993347168,0.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,-0.773000001907349,1.57000005245209,10.0,0.0,11.0,3.0,25.0,-1.00940001010895,41.8039016723633,5.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,4.86499977111816,2.45000004768372,17.0,6.0,3.0,9.0,26.0,0.0781999975442886,12.6166000366211,1.0
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,-0.291000008583069,1.24000000953674,11.0,0.0,12.0,6.0,22.0,0.429199993610382,43.9767990112305,6.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.9200000166893,1.46000003814697,5.0,0.0,6.0,4.0,13.0,0.821900010108948,19.8181991577148,2.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.628000020980835,1.78999996185303,5.0,0.0,2.0,0.0,13.0,-0.42960000038147,18.5394992828369,1.0
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,2.28600001335144,2.67000007629395,27.0,6.0,3.0,12.0,47.0,-1.19219994544983,94.3161010742188,5.0
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.63699996471405,1.67999994754791,10.0,6.0,2.0,10.0,16.0,-0.903999984264374,7.30749988555908,2.0
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.449000000953674,1.46000003814697,8.0,0.0,2.0,4.0,14.0,0.223100006580353,30.0191993713379,1.0
-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%2C1H3,1.20700001716614,1.12999999523163,10.0,0.0,11.0,7.0,18.0,1.03320002555847,42.2757987976074,4.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.275000005960464,1.67999994754791,12.0,6.0,4.0,11.0,19.0,0.474999994039536,45.407901763916,3.0
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.744000017642975,2.23000001907349,20.0,0.0,0.0,11.0,30.0,-0.929899990558624,66.2043991088867,3.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.18600010871887,2.11999988555908,9.0,0.0,10.0,3.0,24.0,1.23570001125336,39.9681015014648,5.0
-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%29,2.45199990272522,1.24000000953674,21.0,10.0,7.0,16.0,24.0,1.40639996528625,27.209400177002,4.0
-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%2C3-4H2,2.26799988746643,1.67999994754791,17.0,0.0,5.0,5.0,24.0,3.23449993133545,68.1818008422852,2.0
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,-0.0759999975562096,1.57000005245209,2.0,0.0,3.0,0.0,9.0,-0.107600003480911,12.555100440979,0.0
-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%2C1H3,0.137999996542931,2.67000007629395,27.0,0.0,2.0,5.0,48.0,0.235100001096725,88.9273986816406,1.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.26799988746643,1.67999994754791,17.0,0.0,5.0,5.0,24.0,3.23449993133545,68.1818008422852,2.0
-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,-2.71399998664856,2.11999988555908,63.0,24.0,3.0,58.0,82.0,-4.57040023803711,217.592407226562,9.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,1.83599996566772,3.22000002861023,24.0,12.0,0.0,22.0,39.0,0.715399980545044,101.539497375488,2.0
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.593999981880188,1.78999996185303,7.0,0.0,2.0,3.0,16.0,-0.728299975395203,23.8024997711182,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.62400007247925,2.45000004768372,16.0,12.0,0.0,15.0,27.0,-1.65390002727509,10.0633001327515,2.0
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,1.4539999961853,2.55999994277954,18.0,15.0,2.0,15.0,27.0,-0.327399998903275,69.9392013549805,1.0
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.51699995994568,2.45000004768372,16.0,12.0,3.0,15.0,25.0,1.79939997196198,69.2240982055664,3.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.129999995231628,2.33999991416931,13.0,11.0,0.0,12.0,22.0,-0.445600003004074,56.2523994445801,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.680999994277954,1.67999994754791,5.0,0.0,6.0,3.0,15.0,-0.125900000333786,24.7532005310059,1.0
-InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,2.06800007820129,3.0,21.0,12.0,3.0,16.0,40.0,1.69379997253418,92.0556030273438,4.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.333999991416931,1.57000005245209,2.0,0.0,3.0,1.0,7.0,-0.182500004768372,11.7182998657227,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,2.33200001716614,1.35000002384186,4.0,0.0,5.0,0.0,8.0,1.83259999752045,21.3824996948242,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.08200001716614,1.89999997615814,11.0,0.0,12.0,3.0,30.0,-1.63999998569489,42.9034004211426,8.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,1.24899995326996,2.33999991416931,16.0,6.0,6.0,9.0,35.0,-0.297300010919571,68.1613006591797,6.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.56099998950958,2.23000001907349,9.0,6.0,3.0,7.0,20.0,1.17439997196198,44.5749015808105,1.0
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.837999999523163,2.33999991416931,18.0,6.0,2.0,11.0,28.0,-0.260800004005432,60.3039016723633,1.0
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.465999990701675,1.35000002384186,8.0,0.0,9.0,6.0,16.0,1.04209995269775,31.9939994812012,4.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.732999980449677,1.46000003814697,9.0,0.0,10.0,6.0,20.0,1.01890003681183,34.9309005737305,5.0
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,3.02099990844727,1.67999994754791,19.0,10.0,5.0,16.0,28.0,-0.116300001740456,33.0503005981445,4.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,2.51600003242493,2.77999997138977,30.0,12.0,8.0,13.0,46.0,1.38610005378723,107.690498352051,5.0
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,-1.65600001811981,1.35000002384186,8.0,0.0,9.0,3.0,19.0,-0.959299981594086,32.3053016662598,4.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,2.33800005912781,2.11999988555908,18.0,11.0,0.0,14.0,27.0,0.0723000019788742,22.6289005279541,0.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,1.20200002193451,1.57000005245209,8.0,0.0,9.0,0.0,19.0,0.533599972724915,43.7966995239258,4.0
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,-0.167999997735023,1.89999997615814,8.0,6.0,0.0,8.0,16.0,-0.990000009536743,38.0554008483887,0.0
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.59899997711182,1.24000000953674,15.0,5.0,2.0,8.0,20.0,-0.414700001478195,21.0323009490967,2.0
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,1.52999997138977,1.46000003814697,17.0,5.0,2.0,14.0,24.0,-0.510399997234344,32.2709999084473,3.0
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,1.22800004482269,2.89000010490417,30.0,0.0,4.0,7.0,56.0,0.717899978160858,103.52619934082,3.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.319999992847443,1.67999994754791,3.0,0.0,4.0,4.0,7.0,0.635500013828278,16.2707004547119,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.68900001049042,1.78999996185303,4.0,0.0,5.0,4.0,10.0,1.78369998931885,25.0105991363525,1.0
-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%29,1.60199999809265,1.46000003814697,15.0,5.0,2.0,8.0,21.0,0.392899990081787,29.1082000732422,2.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.564000010490417,2.00999999046326,9.0,6.0,2.0,8.0,18.0,-0.291900008916855,41.1491012573242,1.0
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,-3.11100006103516,1.12999999523163,21.0,6.0,5.0,9.0,39.0,-4.54199981689453,66.2901000976562,9.0
-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%29,1.78699994087219,2.55999994277954,21.0,6.0,4.0,18.0,35.0,0.81690001487732,83.5300979614258,3.0
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,5.6269998550415,2.55999994277954,15.0,0.0,16.0,3.0,44.0,-2.82859992980957,54.0806999206543,12.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.74000000953674,1.46000003814697,3.0,0.0,4.0,0.0,8.0,1.51180005073547,20.6555995941162,1.0
-InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,2.54999995231628,2.33999991416931,19.0,0.0,2.0,13.0,32.0,-0.0286999996751547,63.5586013793945,0.0
-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,0.976000010967255,2.45000004768372,21.0,12.0,0.0,19.0,27.0,-0.192499995231628,72.5397033691406,0.0
-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%29,1.74300003051758,2.23000001907349,17.0,11.0,0.0,14.0,25.0,-0.172900006175041,62.4096984863281,0.0
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,1.04499995708466,2.89000010490417,22.0,12.0,7.0,7.0,44.0,0.238000005483627,93.3411026000977,7.0
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,3.69400000572205,2.33999991416931,17.0,12.0,0.0,12.0,22.0,3.89039993286133,78.3361968994141,1.0
-InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.5,2.67000007629395,27.0,0.0,2.0,5.0,50.0,-0.278400003910065,88.6892013549805,1.0
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.501999974250793,1.67999994754791,8.0,0.0,2.0,3.0,16.0,0.089199997484684,31.3117008209229,1.0
-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%2C1-3H3,2.96399998664856,2.89000010490417,22.0,12.0,8.0,13.0,38.0,2.78870010375977,90.8908004760742,5.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-1.71599996089935,1.67999994754791,10.0,6.0,4.0,10.0,17.0,-1.70729994773865,38.8917999267578,2.0
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,2.83800005912781,4.53999996185303,54.0,24.0,4.0,22.0,92.0,1.36240005493164,216.395294189453,12.0
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,-1.13999998569489,2.55999994277954,28.0,0.0,2.0,5.0,51.0,-0.875400006771088,86.7670974731445,1.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,-1.82099997997284,2.00999999046326,38.0,17.0,3.0,35.0,49.0,-0.880400002002716,133.229995727539,5.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.00499999523163,2.23000001907349,10.0,6.0,0.0,6.0,17.0,1.01489996910095,39.464900970459,1.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,2.18400001525879,1.67999994754791,14.0,0.0,4.0,7.0,30.0,0.658900022506714,54.185001373291,2.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.272000014781952,1.46000003814697,11.0,0.0,12.0,0.0,24.0,-0.241999998688698,50.472599029541,5.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.86199998855591,1.67999994754791,3.0,0.0,4.0,2.0,9.0,1.20179998874664,20.6812992095947,0.0
-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%29,3.01500010490417,2.77999997138977,21.0,12.0,7.0,6.0,32.0,3.7335000038147,84.0824966430664,4.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.71300005912781,1.78999996185303,4.0,0.0,5.0,2.0,12.0,1.8507000207901,24.7329006195068,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,2.42499995231628,2.00999999046326,10.0,0.0,11.0,3.0,29.0,-1.13999998569489,41.5252990722656,7.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,-1.39800000190735,1.57000005245209,6.0,0.0,7.0,0.0,17.0,-1.02830004692078,25.5970993041992,4.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.665000021457672,1.89999997615814,10.0,6.0,4.0,10.0,18.0,0.530700027942657,43.4962005615234,1.0
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.270999997854233,1.35000002384186,12.0,0.0,13.0,6.0,25.0,0.657999992370605,48.0792007446289,5.0
-InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,1.36000001430511,2.23000001907349,13.0,6.0,4.0,10.0,26.0,0.636699974536896,55.1216011047363,3.0
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,1.42700004577637,2.23000001907349,22.0,6.0,2.0,13.0,39.0,0.30579999089241,83.5009002685547,3.0
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,2.89299988746643,2.33999991416931,13.0,0.0,14.0,3.0,37.0,-3.24729990959167,43.9956016540527,10.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,3.12299990653992,2.67000007629395,18.0,12.0,3.0,15.0,32.0,1.68420004844666,74.1860961914062,3.0
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.672999978065491,1.24000000953674,15.0,10.0,2.0,14.0,17.0,-0.815100014209747,8.68859958648682,2.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.167999997735023,1.89999997615814,8.0,6.0,0.0,8.0,16.0,-0.990000009536743,38.0554008483887,0.0
-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%2C1-5H3,4.98299980163574,3.66000008583069,27.0,12.0,14.0,6.0,57.0,1.95860004425049,114.469596862793,9.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.92900002002716,1.46000003814697,9.0,0.0,10.0,6.0,21.0,0.90750002861023,36.1146011352539,4.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.057000041008,1.78999996185303,7.0,5.0,2.0,7.0,11.0,-0.346500009298325,7.91300010681152,1.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,-0.565999984741211,2.23000001907349,19.0,6.0,7.0,7.0,37.0,1.22479999065399,81.6709976196289,8.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.122000001370907,1.46000003814697,6.0,0.0,0.0,3.0,12.0,0.351799994707108,26.6289005279541,0.0
-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%29,2.15599989891052,2.33999991416931,32.0,17.0,3.0,27.0,48.0,1.25709998607635,113.709701538086,4.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,1.2849999666214,1.35000002384186,20.0,0.0,3.0,3.0,23.0,2.4423999786377,71.7750015258789,2.0
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,2.33899998664856,1.67999994754791,11.0,0.0,12.0,6.0,27.0,-0.766099989414215,39.3918991088867,7.0
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,-3.08800005912781,1.35000002384186,14.0,0.0,15.0,6.0,29.0,-1.51010000705719,47.9440994262695,7.0
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1.06299996376038,2.45000004768372,16.0,6.0,1.0,12.0,29.0,1.01540005207062,36.029598236084,1.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.67700004577637,2.45000004768372,12.0,11.0,0.0,11.0,20.0,0.75110000371933,52.7025985717773,0.0
-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,2.58500003814697,2.00999999046326,19.0,5.0,3.0,17.0,24.0,-0.1875,7.40290021896362,2.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,4.80000019073486,5.19999980926514,48.0,6.0,8.0,7.0,100.0,-2.59859991073608,47.8146018981934,14.0
-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,-3.41100001335144,1.24000000953674,17.0,0.0,18.0,6.0,33.0,-1.90499997138977,57.6123008728027,8.0
-InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,3.28099989891052,3.0,25.0,6.0,12.0,8.0,54.0,-1.27579998970032,93.1712036132812,13.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.46000000834465,1.57000005245209,7.0,0.0,2.0,3.0,15.0,-0.666599988937378,23.9046993255615,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.564999997615814,1.46000003814697,8.0,0.0,2.0,4.0,16.0,-0.820699989795685,25.5237998962402,1.0
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,4.59000015258789,2.45000004768372,15.0,0.0,2.0,3.0,39.0,-2.97059988975525,47.1974983215332,1.0
-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,-0.587999999523163,1.89999997615814,24.0,6.0,4.0,6.0,42.0,-1.32780003547668,80.2148971557617,5.0
-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%29,2.30399990081787,1.24000000953674,14.0,5.0,6.0,14.0,20.0,-0.309399992227554,23.0333995819092,4.0
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,1.36800003051758,2.33999991416931,19.0,6.0,1.0,9.0,35.0,0.484200000762939,73.8518981933594,3.0
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,1.70799994468689,1.46000003814697,23.0,11.0,4.0,20.0,32.0,-0.344099998474121,32.3064994812012,4.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.55599999427795,2.33999991416931,17.0,12.0,0.0,14.0,26.0,0.759599983692169,76.0034027099609,1.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,3.21700000762939,1.89999997615814,10.0,6.0,2.0,9.0,17.0,0.595399975776672,8.38790035247803,1.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,6.35799980163574,1.24000000953674,26.0,0.0,0.0,0.0,22.0,5.84999990463257,92.3588027954102,0.0
-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%29,0.381000012159348,2.23000001907349,18.0,6.0,2.0,9.0,31.0,0.276100009679794,63.1978988647461,2.0
-InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.989000022411346,1.35000002384186,16.0,10.0,2.0,15.0,21.0,-0.625999987125397,20.8824996948242,3.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.955999970436096,1.78999996185303,6.0,0.0,7.0,5.0,15.0,0.862399995326996,26.3542995452881,3.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,1.59300005435944,1.67999994754791,7.0,0.0,8.0,0.0,19.0,1.65050005912781,38.6747016906738,4.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,-1.692999958992,1.35000002384186,8.0,0.0,9.0,3.0,19.0,-0.987999975681305,32.6351013183594,5.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,1.73099994659424,3.44000005722046,49.0,0.0,50.0,3.0,109.0,-4.60459995269775,161.808502197266,31.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,-1.04100000858307,1.57000005245209,10.0,0.0,11.0,3.0,23.0,-0.342500001192093,41.4679985046387,6.0
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,3.77500009536743,3.44000005722046,27.0,0.0,4.0,3.0,54.0,0.554099977016449,91.5783004760742,2.0
-InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.15999984741211,2.11999988555908,20.0,12.0,0.0,14.0,22.0,2.66899991035461,25.7005996704102,0.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.49000000953674,2.45000004768372,21.0,12.0,0.0,17.0,26.0,0.500100016593933,32.1123008728027,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.27700001001358,1.46000003814697,8.0,6.0,0.0,7.0,12.0,-0.378699988126755,32.684398651123,0.0
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,-1.57200002670288,1.24000000953674,20.0,0.0,9.0,6.0,36.0,-1.07469999790192,65.4400024414062,6.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.5110000371933,2.00999999046326,6.0,0.0,7.0,6.0,15.0,1.07599997520447,32.5885009765625,2.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,-0.0560000017285347,1.35000002384186,6.0,0.0,7.0,5.0,12.0,0.373800009489059,25.3031997680664,2.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.148000001907349,1.46000003814697,5.0,0.0,6.0,3.0,14.0,0.341199994087219,24.3442993164062,2.0
-InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.25799989700317,2.33999991416931,19.0,6.0,7.0,7.0,32.0,1.99810004234314,73.4293975830078,4.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1.21399998664856,2.55999994277954,16.0,15.0,0.0,14.0,23.0,0.171200007200241,63.2957000732422,0.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0769999995827675,1.24000000953674,5.0,0.0,6.0,4.0,12.0,-0.353300005197525,16.7791996002197,1.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,2.3840000629425,2.45000004768372,21.0,6.0,11.0,7.0,44.0,2.4867000579834,90.7237014770508,9.0
-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%2C1-3H3,0.94599997997284,3.0,21.0,12.0,8.0,6.0,42.0,1.09650003910065,89.5445022583008,6.0
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,-0.623000025749207,1.46000003814697,11.0,0.0,12.0,6.0,23.0,0.219999998807907,42.4575004577637,5.0
-InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.681999981403351,2.00999999046326,18.0,6.0,4.0,6.0,32.0,0.232800006866455,64.4306030273438,4.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.98599994182587,1.46000003814697,3.0,0.0,4.0,2.0,4.0,0.971199989318848,20.1837997436523,0.0
-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%2B1,2.68099999427795,4.42999982833862,51.0,24.0,4.0,21.0,84.0,1.81560003757477,202.962997436523,11.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,-1.82099997997284,2.00999999046326,38.0,17.0,3.0,35.0,49.0,-0.773699998855591,133.305099487305,5.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.834999978542328,1.46000003814697,14.0,0.0,4.0,5.0,29.0,0.0841000005602837,55.7243003845215,5.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.47099995613098,2.33999991416931,13.0,6.0,3.0,8.0,22.0,1.04019999504089,50.7649993896484,2.0
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,-0.857999980449677,1.57000005245209,20.0,5.0,3.0,14.0,31.0,-0.114100001752377,29.1236000061035,5.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.716000020503998,2.11999988555908,8.0,6.0,0.0,7.0,17.0,0.65310001373291,38.7876014709473,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,-0.569999992847443,1.46000003814697,8.0,0.0,2.0,3.0,16.0,-0.889299988746643,26.9556007385254,1.0
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,-1.90499997138977,1.46000003814697,11.0,0.0,12.0,3.0,26.0,-1.50940001010895,43.181999206543,6.0
-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%29,2.59800004959106,2.89000010490417,19.0,12.0,4.0,15.0,30.0,1.9621000289917,74.8607025146484,1.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,1.92400002479553,2.33999991416931,18.0,11.0,0.0,14.0,28.0,0.273499995470047,66.6917037963867,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.93799996376038,2.33999991416931,8.0,6.0,2.0,6.0,18.0,1.51470005512238,40.0862007141113,1.0
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.07299995422363,2.00999999046326,9.0,6.0,1.0,8.0,16.0,1.37969994544983,36.0083999633789,1.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.9559999704361,1.89999997615814,3.0,0.0,4.0,4.0,10.0,1.41499996185303,20.2943992614746,1.0
-InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,3.98399996757507,3.54999995231628,28.0,0.0,4.0,4.0,53.0,1.32949995994568,93.5656967163086,2.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.82599997520447,2.45000004768372,16.0,12.0,0.0,14.0,25.0,0.931100010871887,70.4521026611328,2.0
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.81800007820129,1.12999999523163,6.0,0.0,7.0,0.0,8.0,2.29769992828369,21.816499710083,1.0
-InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,2.99499988555908,2.55999994277954,22.0,12.0,7.0,15.0,30.0,2.49710011482239,74.8359985351562,3.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.58299994468689,2.67000007629395,28.0,12.0,10.0,14.0,47.0,0.368099987506866,95.7761993408203,10.0
-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%2C1-3H3,0.847000002861023,2.23000001907349,14.0,6.0,4.0,8.0,23.0,0.208299994468689,51.972900390625,2.0
-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%2C7H2,0.523000001907349,2.11999988555908,15.0,6.0,2.0,6.0,27.0,-1.49360001087189,51.6682014465332,2.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.11899995803833,1.57000005245209,11.0,6.0,2.0,11.0,17.0,-1.25680005550385,9.67249965667725,1.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.386000007390976,2.33999991416931,30.0,12.0,4.0,28.0,42.0,-1.24890005588531,108.446899414062,6.0
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.5,2.00999999046326,11.0,6.0,5.0,9.0,22.0,1.07070004940033,48.8911018371582,2.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0280000008642673,2.33999991416931,24.0,12.0,0.0,11.0,34.0,-2.92689990997314,26.5088005065918,1.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,3.7260000705719,1.35000002384186,25.0,0.0,0.0,2.0,21.0,4.4987998008728,83.1997985839844,0.0
-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%2C1H3,6.9210000038147,2.67000007629395,25.0,12.0,2.0,22.0,36.0,0.166700005531311,33.880500793457,3.0
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,2.58999991416931,2.77999997138977,18.0,6.0,10.0,7.0,40.0,2.15569996833801,73.7997970581055,6.0
-InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.298000007867813,2.67000007629395,19.0,12.0,0.0,17.0,26.0,0.30009999871254,71.2730026245117,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.25799989700317,2.45000004768372,9.0,6.0,0.0,6.0,21.0,2.74259996414185,43.8017997741699,0.0
-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%29,0.168999999761581,1.35000002384186,12.0,0.0,13.0,6.0,25.0,0.418500006198883,48.5611991882324,6.0
-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,-0.216000005602837,2.00999999046326,20.0,11.0,5.0,17.0,32.0,0.0452000014483929,77.581901550293,3.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.73599994182587,1.57000005245209,2.0,0.0,3.0,0.0,8.0,1.24150002002716,18.589599609375,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,1.69500005245209,2.00999999046326,17.0,6.0,7.0,13.0,31.0,0.82370001077652,67.0721969604492,6.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.757000029087067,1.78999996185303,5.0,0.0,0.0,3.0,11.0,-0.483700007200241,18.8031997680664,0.0
-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%29,1.74300003051758,2.23000001907349,21.0,6.0,2.0,12.0,31.0,-2.56809997558594,66.0325012207031,2.0
-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%29,1.38499999046326,2.11999988555908,17.0,6.0,2.0,8.0,31.0,-0.553399980068207,57.1469993591309,2.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.122000001370907,1.46000003814697,6.0,0.0,0.0,3.0,12.0,0.351799994707108,26.6289005279541,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,-0.5,1.24000000953674,9.0,0.0,10.0,6.0,19.0,-0.402099996805191,32.0351982116699,5.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,4.05600023269653,1.46000003814697,9.0,0.0,10.0,4.0,13.0,3.71169996261597,50.2621994018555,1.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.54799997806549,1.57000005245209,11.0,6.0,2.0,11.0,17.0,-1.25680005550385,9.67249965667725,1.0
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,-0.479000002145767,1.24000000953674,5.0,0.0,6.0,5.0,9.0,0.123400002717972,21.0093994140625,1.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.06099998950958,1.57000005245209,6.0,0.0,7.0,3.0,17.0,0.523400008678436,34.2011985778809,1.0
-InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,2.60400009155273,2.11999988555908,24.0,6.0,4.0,10.0,37.0,-0.882099986076355,37.657600402832,4.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,3.35999989509583,2.23000001907349,16.0,0.0,17.0,5.0,44.0,-1.63800001144409,60.3110008239746,12.0
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,3.28399991989136,2.11999988555908,9.0,0.0,10.0,2.0,30.0,-1.86699998378754,39.4682006835938,7.0
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,2.40000009536743,1.24000000953674,5.0,0.0,6.0,0.0,8.0,1.85399997234344,16.7623996734619,1.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.89400005340576,1.78999996185303,9.0,6.0,3.0,9.0,14.0,-0.0465999990701675,2.88579988479614,1.0
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.814999997615814,2.33999991416931,16.0,6.0,8.0,8.0,35.0,0.195700004696846,66.4218978881836,4.0
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.790000021457672,1.12999999523163,9.0,0.0,2.0,3.0,14.0,0.174500003457069,27.300199508667,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,-0.446000009775162,1.46000003814697,8.0,0.0,2.0,3.0,16.0,-0.221499994397163,29.125,1.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.067999958992,2.23000001907349,10.0,6.0,0.0,7.0,17.0,0.874100029468536,39.8465003967285,0.0
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.28699994087219,1.78999996185303,8.0,0.0,9.0,3.0,23.0,-0.564000010490417,35.7020988464355,5.0
-InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,2.9760000705719,3.10999989509583,20.0,12.0,3.0,7.0,41.0,2.41380000114441,91.3106002807617,4.0
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.300999999046326,1.89999997615814,15.0,0.0,2.0,6.0,26.0,-1.66919994354248,47.7510986328125,2.0
-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%29,1.51699995994568,1.46000003814697,17.0,10.0,3.0,16.0,21.0,0.239399999380112,22.1271991729736,3.0
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.426999986171722,1.46000003814697,3.0,0.0,4.0,0.0,9.0,0.487399995326996,17.6518993377686,1.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,-0.981000006198883,1.57000005245209,10.0,0.0,11.0,3.0,21.0,-1.02520000934601,39.3218994140625,5.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.570999979972839,1.24000000953674,5.0,0.0,6.0,3.0,8.0,0.965200006961823,22.619499206543,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.64800000190735,2.33999991416931,13.0,6.0,3.0,8.0,24.0,-0.162799999117851,49.5388984680176,2.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0719999969005585,1.89999997615814,10.0,6.0,2.0,9.0,20.0,-1.48860001564026,44.6988983154297,1.0
-InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.65600001811981,2.45000004768372,18.0,12.0,0.0,7.0,29.0,1.21580004692078,80.6044006347656,2.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.20099997520447,1.46000003814697,9.0,0.0,10.0,6.0,21.0,-0.190099999308586,33.5686988830566,5.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,-0.848999977111816,1.57000005245209,6.0,0.0,7.0,4.0,17.0,-1.5242999792099,27.6005001068115,3.0
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.39499998092651,2.33999991416931,16.0,6.0,9.0,7.0,31.0,2.02690005302429,66.6689987182617,5.0
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,3.56299996376038,2.23000001907349,12.0,0.0,13.0,3.0,35.0,-1.71599996089935,47.3484992980957,9.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.409000009298325,1.78999996185303,9.0,6.0,0.0,8.0,16.0,-0.621299982070923,42.771598815918,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.47500002384186,2.00999999046326,9.0,6.0,0.0,8.0,17.0,0.723599970340729,38.4487991333008,0.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,-0.741999983787537,1.24000000953674,5.0,0.0,6.0,4.0,12.0,0.24609999358654,15.5367002487183,2.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.82200002670288,2.45000004768372,19.0,12.0,0.0,16.0,29.0,1.10889995098114,70.9686965942383,1.0
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,-0.368999987840652,1.57000005245209,8.0,0.0,9.0,3.0,19.0,0.168200001120567,35.505500793457,5.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.270000010728836,1.67999994754791,4.0,0.0,0.0,0.0,10.0,-0.141599997878075,15.6279001235962,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,-2.04999995231628,1.46000003814697,11.0,0.0,12.0,1.0,24.0,-2.28169989585876,36.5236015319824,6.0
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,1.88900005817413,2.77999997138977,46.0,28.0,3.0,40.0,62.0,-0.235300004482269,156.334106445312,7.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.90200001001358,1.46000003814697,8.0,6.0,0.0,8.0,12.0,-1.00600004196167,26.2705993652344,0.0
-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%29,0.550999999046326,1.57000005245209,6.0,0.0,7.0,5.0,15.0,-0.625699996948242,27.4659996032715,2.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,3.43700003623962,3.10999989509583,22.0,12.0,9.0,7.0,43.0,2.8150999546051,98.2973022460938,8.0
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.79999995231628,2.55999994277954,15.0,12.0,2.0,14.0,24.0,1.9132000207901,60.5670013427734,2.0
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,4.84800004959106,2.11999988555908,19.0,12.0,0.0,12.0,22.0,4.62779998779297,87.7686004638672,1.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.94000005722046,1.67999994754791,5.0,0.0,6.0,2.0,12.0,1.97959995269775,30.9741992950439,2.0
-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%29,1.24699997901917,2.55999994277954,18.0,6.0,0.0,7.0,33.0,-0.196799993515015,65.9133987426758,0.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,1.6710000038147,1.12999999523163,9.0,0.0,0.0,9.0,15.0,0.125400006771088,26.099100112915,0.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.72500002384186,1.57000005245209,2.0,0.0,3.0,2.0,6.0,1.08599996566772,17.5953998565674,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.54900002479553,1.57000005245209,2.0,0.0,3.0,2.0,6.0,1.00199997425079,14.7774000167847,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.08200001716614,2.11999988555908,6.0,6.0,0.0,6.0,12.0,1.40339994430542,30.9557991027832,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.354999989271164,1.78999996185303,7.0,0.0,0.0,3.0,15.0,0.834699988365173,24.6285991668701,0.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,-1.23300004005432,1.46000003814697,9.0,0.0,10.0,3.0,22.0,-0.998700022697449,37.2195014953613,5.0
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,3.75,3.22000002861023,27.0,12.0,2.0,19.0,43.0,0.70770001411438,46.9622001647949,1.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.32600000500679,1.46000003814697,3.0,0.0,4.0,3.0,9.0,-0.0716999992728233,13.9007997512817,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.27799987792969,1.46000003814697,12.0,6.0,0.0,6.0,12.0,3.61560010910034,59.2529983520508,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.97000002861023,1.89999997615814,8.0,6.0,0.0,6.0,12.0,2.14079999923706,40.3881988525391,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,2.63299989700317,2.77999997138977,23.0,12.0,8.0,6.0,38.0,2.53690004348755,100.894401550293,5.0
-InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,6.89799976348877,3.66000008583069,24.0,0.0,15.0,10.0,56.0,4.16400003433228,105.91429901123,7.0
-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%2C1-2H3,4.05200004577637,3.22000002861023,21.0,12.0,6.0,16.0,40.0,1.97979998588562,91.2618026733398,4.0
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.917999982833862,1.35000002384186,11.0,0.0,2.0,5.0,14.0,1.4213000535965,41.2304000854492,1.0
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.777999997138977,1.89999997615814,12.0,6.0,6.0,11.0,20.0,1.07280004024506,49.0309982299805,3.0
-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%2C1-2H3,1.18599998950958,2.77999997138977,17.0,12.0,0.0,14.0,32.0,0.915000021457672,75.1350021362305,1.0
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,2.51799988746643,1.89999997615814,17.0,11.0,2.0,14.0,25.0,0.678300023078918,15.9699001312256,2.0
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.513999998569489,2.89000010490417,30.0,0.0,14.0,5.0,62.0,0.440600007772446,106.569602966309,10.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,2.74499988555908,1.89999997615814,11.0,0.0,12.0,3.0,26.0,3.16650009155273,62.7835998535156,6.0
-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,-0.542999982833862,2.00999999046326,15.0,6.0,9.0,8.0,28.0,-0.993900001049042,58.0390014648438,6.0
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,1.02499997615814,1.78999996185303,25.0,5.0,2.0,14.0,39.0,-0.440600007772446,57.0368995666504,5.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.93700003623962,2.33999991416931,8.0,6.0,2.0,8.0,16.0,1.91530001163483,39.8829002380371,1.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,1.17799997329712,1.67999994754791,7.0,0.0,8.0,3.0,20.0,1.03400003910065,37.1855010986328,3.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.273999989032745,1.24000000953674,7.0,0.0,8.0,6.0,15.0,0.675700008869171,27.1250991821289,3.0
-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,-0.702000021934509,2.33999991416931,22.0,12.0,2.0,9.0,35.0,-1.93340003490448,86.4630966186523,3.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,-0.625999987125397,1.46000003814697,7.0,0.0,8.0,3.0,18.0,-0.736599981784821,29.2544002532959,4.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,-1.04700005054474,1.46000003814697,12.0,0.0,6.0,5.0,26.0,-0.545499980449677,44.0197982788086,3.0
-InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,2.51999998092651,1.35000002384186,18.0,10.0,4.0,17.0,23.0,-0.180999994277954,25.4272003173828,4.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.57599997520447,2.00999999046326,13.0,6.0,4.0,11.0,25.0,0.633899986743927,52.198299407959,4.0
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,2.48300004005432,3.66000008583069,36.0,0.0,4.0,6.0,68.0,-1.69210004806519,114.62629699707,5.0
-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%29,4.16200017929077,3.32999992370605,25.0,12.0,7.0,7.0,45.0,1.87249994277954,96.1939010620117,4.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.731000006198883,2.45000004768372,16.0,12.0,0.0,7.0,27.0,0.110399998724461,75.4600982666016,2.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.847000002861023,2.23000001907349,14.0,6.0,4.0,8.0,23.0,0.208299994468689,51.972900390625,2.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.0410000011324883,1.89999997615814,6.0,6.0,0.0,6.0,11.0,-0.281399995088577,27.3862991333008,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,3.00600004196167,1.89999997615814,10.0,6.0,2.0,9.0,17.0,0.595399975776672,8.38790035247803,1.0
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,3.08800005912781,1.24000000953674,3.0,0.0,3.0,0.0,5.0,2.228600025177,29.7896995544434,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,-0.78600001335144,1.35000002384186,7.0,0.0,0.0,4.0,13.0,-0.657599985599518,22.3278007507324,0.0
-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%29,0.888000011444092,2.00999999046326,13.0,6.0,5.0,13.0,21.0,0.202900007367134,50.4095001220703,2.0
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,-0.377999991178513,1.78999996185303,11.0,6.0,3.0,10.0,20.0,0.466500014066696,45.7070999145508,1.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.54799997806549,2.45000004768372,16.0,12.0,2.0,15.0,25.0,1.02269995212555,64.6376037597656,3.0
-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%29,0.00999999977648258,1.46000003814697,14.0,0.0,4.0,3.0,29.0,-0.651400029659271,50.8755989074707,3.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,2.41599988937378,1.46000003814697,3.0,0.0,4.0,0.0,8.0,1.80079996585846,26.6226005554199,1.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.37899994850159,1.46000003814697,5.0,0.0,6.0,0.0,11.0,2.2056999206543,29.6690998077393,2.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.903999984264374,2.23000001907349,12.0,6.0,2.0,7.0,21.0,0.621200025081635,46.3440017700195,3.0
-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%29,0.88400000333786,1.78999996185303,11.0,6.0,3.0,7.0,21.0,0.364499986171722,45.2159996032715,2.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.955999970436096,2.11999988555908,10.0,6.0,2.0,8.0,21.0,0.154499992728233,45.4310989379883,1.0
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,1.25399994850159,1.01999998092651,11.0,0.0,12.0,9.0,21.0,-0.343699991703033,33.7650985717773,6.0
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.632000029087067,1.35000002384186,8.0,0.0,9.0,6.0,18.0,0.097900003194809,30.6571006774902,4.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.361000001430511,2.33999991416931,15.0,6.0,0.0,10.0,28.0,0.47299998998642,60.1655006408691,1.0
-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%29,0.679000020027161,2.33999991416931,25.0,6.0,8.0,9.0,47.0,2.01740002632141,100.696998596191,6.0
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.65599989891052,2.89000010490417,21.0,12.0,2.0,19.0,31.0,1.54009997844696,84.2917022705078,2.0
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.11899995803833,2.23000001907349,9.0,6.0,3.0,6.0,19.0,0.748399972915649,41.5969009399414,1.0
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.456000000238419,2.67000007629395,27.0,6.0,2.0,11.0,37.0,-1.15880000591278,80.4264984130859,1.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.41199994087219,1.24000000953674,3.0,0.0,3.0,0.0,5.0,1.82099997997284,24.172700881958,0.0
-InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1.74699997901917,1.24000000953674,17.0,5.0,2.0,8.0,24.0,-0.496199995279312,27.5818004608154,2.0
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,-0.214000001549721,1.35000002384186,6.0,0.0,7.0,4.0,16.0,-0.120600000023842,26.142599105835,2.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.07399988174438,1.24000000953674,3.0,0.0,3.0,0.0,5.0,1.6172000169754,21.364200592041,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,4.48899984359741,2.33999991416931,13.0,0.0,14.0,3.0,38.0,-2.2525999546051,48.2574996948242,10.0
-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,-0.252000004053116,2.11999988555908,27.0,0.0,5.0,10.0,42.0,-1.33819997310638,81.9337005615234,4.0
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.714999973773956,1.46000003814697,8.0,0.0,2.0,3.0,16.0,0.52319997549057,35.2994003295898,1.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.83400011062622,1.46000003814697,12.0,0.0,0.0,0.0,18.0,4.16340017318726,54.0810012817383,0.0
-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,-2.9300000667572,2.33999991416931,65.0,24.0,3.0,58.0,88.0,-4.44140005111694,227.668395996094,11.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,3.94099998474121,1.57000005245209,13.0,6.0,2.0,7.0,16.0,2.74830007553101,61.1803016662598,1.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.570999979972839,1.57000005245209,6.0,0.0,7.0,3.0,17.0,0.591600000858307,28.6380996704102,3.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,3.02600002288818,1.24000000953674,5.0,0.0,6.0,2.0,6.0,2.42880010604858,30.9454002380371,0.0
-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%29,1.63100004196167,3.66000008583069,59.0,30.0,4.0,51.0,84.0,2.54169988632202,215.361694335938,10.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.24000000953674,1.89999997615814,12.0,0.0,4.0,3.0,26.0,-0.0710000023245811,38.7957992553711,2.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.10800004005432,2.23000001907349,9.0,6.0,0.0,7.0,20.0,1.09949994087219,43.0695991516113,0.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,-2.36500000953674,1.35000002384186,10.0,0.0,11.0,3.0,23.0,-1.49870002269745,38.597599029541,6.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.833999991416931,1.35000002384186,4.0,0.0,5.0,0.0,9.0,0.924300014972687,22.2912998199463,2.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.633000016212463,1.35000002384186,10.0,0.0,11.0,6.0,22.0,0.0143999997526407,38.9272994995117,5.0
-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%2922,9.27099990844727,1.57000005245209,24.0,12.0,0.0,13.0,23.0,6.28609991073608,137.528106689453,2.0
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,-1.74500000476837,1.46000003814697,9.0,0.0,10.0,4.0,20.0,-1.46920001506805,33.4347991943359,6.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.20700001716614,1.12999999523163,10.0,0.0,11.0,7.0,18.0,1.03320002555847,42.2757987976074,4.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,-0.984000027179718,1.35000002384186,6.0,0.0,7.0,3.0,15.0,-0.448599994182587,26.3428001403809,3.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.09899997711182,1.57000005245209,4.0,0.0,5.0,2.0,9.0,1.51820003986359,25.2765998840332,1.0
-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%29,1.22800004482269,2.11999988555908,16.0,6.0,8.0,14.0,25.0,1.0194000005722,66.7221984863281,4.0
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.9549999833107,1.78999996185303,8.0,0.0,9.0,3.0,19.0,1.32439994812012,38.3759002685547,5.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,2.28099989891052,2.77999997138977,23.0,12.0,8.0,6.0,38.0,2.36890006065369,95.258399963379,5.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,-0.819000005722046,1.24000000953674,10.0,0.0,2.0,8.0,15.0,-0.400299996137619,31.1375007629395,1.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.754000008106232,2.00999999046326,13.0,6.0,6.0,10.0,24.0,0.902199983596802,56.3357009887695,3.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.51900005340576,1.35000002384186,2.0,0.0,3.0,0.0,5.0,1.07290005683899,16.4382991790771,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,4.00699996948242,1.35000002384186,16.0,0.0,17.0,3.0,29.0,0.953599989414215,42.5970993041992,9.0
-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%2C1-2H3,5.04400014877319,2.55999994277954,23.0,12.0,3.0,20.0,34.0,-0.744799971580505,86.2967987060547,5.0
-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,-1.72200000286102,1.35000002384186,18.0,0.0,1.0,4.0,33.0,-1.73510003089905,51.6804008483887,2.0
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.517000019550323,1.78999996185303,11.0,0.0,1.0,3.0,26.0,0.0266999993473291,45.269401550293,1.0
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.08500003814697,1.57000005245209,6.0,0.0,7.0,2.0,16.0,-0.394499987363815,20.899299621582,2.0
-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%2C1H3,5.66400003433228,3.10999989509583,25.0,12.0,4.0,18.0,43.0,-1.68340003490448,34.6782989501953,5.0
-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,1.61300003528595,3.22000002861023,27.0,18.0,0.0,9.0,38.0,1.92560005187988,99.7927017211914,2.0
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,1.76800000667572,1.57000005245209,18.0,10.0,4.0,15.0,27.0,0.187299996614456,29.889799118042,4.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.321000009775162,1.67999994754791,6.0,0.0,0.0,3.0,12.0,-0.0553999990224838,20.1375007629395,0.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,-0.0130000002682209,1.67999994754791,9.0,0.0,10.0,3.0,20.0,0.149599999189377,38.8488998413086,5.0
-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%29,2.62199997901917,1.89999997615814,19.0,10.0,5.0,18.0,26.0,-0.164199993014336,23.6989002227783,4.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.671000003814697,2.11999988555908,14.0,6.0,8.0,6.0,28.0,0.686500012874603,59.3485984802246,4.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.68199992179871,1.57000005245209,13.0,6.0,2.0,12.0,19.0,0.548799991607666,11.273699760437,2.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.535000026226044,2.00999999046326,7.0,6.0,0.0,7.0,14.0,0.206699997186661,34.5055999755859,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.96399998664856,1.67999994754791,12.0,6.0,2.0,11.0,20.0,2.78870010375977,90.8908004760742,2.0
-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%2C5-8H2,0.569999992847443,2.33999991416931,18.0,6.0,2.0,8.0,30.0,-0.160999998450279,61.7322006225586,6.0
-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%29,1.09899997711182,1.24000000953674,14.0,0.0,6.0,12.0,23.0,0.59799998998642,31.4605007171631,4.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,1.60500001907349,1.24000000953674,13.0,0.0,14.0,5.0,26.0,2.20379996299744,56.1287002563477,9.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.189999997615814,1.57000005245209,3.0,0.0,0.0,0.0,7.0,-0.130899995565414,11.0434999465942,0.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,1.72099995613098,1.67999994754791,5.0,0.0,6.0,3.0,11.0,0.759199976921082,30.1049995422363,2.0
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,6.52899980545044,2.11999988555908,32.0,18.0,3.0,30.0,44.0,-1.47549998760223,23.2910003662109,7.0
\ No newline at end of file
+SMILES,XLogP,nAtomLAC,nAtomP,nRotB,ALogp2,AMR,naAromAtom,nAromBond,nAtomLC,nAtom,nB,ALogP,MLogP
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.22399997711182,0.0,10.0,0.0,3.7939248085022,49.1528015136719,10.0,11.0,0.0,18.0,11.0,1.94780004024506,2.55999994277954
+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%29,1.75300002098083,2.0,16.0,3.0,0.101251237094402,26.1991996765137,10.0,10.0,4.0,24.0,18.0,0.318199992179871,1.57000005245209
+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%29,2.2260000705719,2.0,10.0,5.0,0.695222437381744,49.9392013549805,5.0,5.0,5.0,35.0,21.0,-0.83380001783371,1.67999994754791
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,4.27099990844727,0.0,12.0,1.0,18.1399326324463,83.0523986816406,12.0,12.0,0.0,22.0,18.0,4.25909996032715,2.23000001907349
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,-0.861999988555908,0.0,0.0,1.0,0.411650568246841,17.0060005187988,0.0,0.0,2.0,11.0,5.0,-0.641600012779236,1.57000005245209
+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%29,2.11100006103516,2.0,8.0,2.0,0.00708964001387358,64.2021026611328,6.0,6.0,2.0,29.0,18.0,0.0842000022530556,2.23000001907349
+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%29,1.18900001049042,2.0,8.0,4.0,0.408448815345764,24.550199508667,5.0,10.0,5.0,26.0,19.0,-0.639100015163422,1.46000003814697
+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%29,1.42299997806549,2.0,8.0,2.0,0.666998863220215,44.8168983459473,0.0,0.0,2.0,25.0,13.0,-0.816699981689453,1.78999996185303
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,-0.642000019550323,0.0,3.0,1.0,0.237948834896088,30.8059005737305,0.0,0.0,2.0,17.0,8.0,-0.487800002098083,1.46000003814697
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.409000009298325,0.0,8.0,0.0,0.386013686656952,42.771598815918,6.0,6.0,0.0,16.0,9.0,-0.621299982070923,1.78999996185303
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.39699995517731,2.0,6.0,4.0,2.14183235168457,53.2535018920898,6.0,6.0,6.0,24.0,12.0,1.46350002288818,2.11999988555908
+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%2C3-4H2,2.76999998092651,2.0,5.0,3.0,7.41854190826416,77.7978973388672,0.0,0.0,7.0,27.0,19.0,2.72370004653931,1.67999994754791
+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,-1.60000002384186,0.0,20.0,0.0,10.8240995407104,81.9224014282227,12.0,12.0,0.0,32.0,22.0,-3.28999996185303,2.33999991416931
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.722000002861023,2.0,0.0,2.0,0.57380622625351,45.0453987121582,0.0,0.0,3.0,21.0,10.0,0.757499992847443,1.67999994754791
+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%2C1H3,1.75199997425079,2.0,16.0,2.0,0.899841964244843,76.3904037475586,12.0,12.0,5.0,31.0,20.0,0.948599994182587,2.77999997138977
+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%2C1-4H3,7.65399980545044,7.0,12.0,16.0,0.59382438659668,106.09700012207,6.0,6.0,11.0,66.0,28.0,-0.770600020885468,3.66000008583069
+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,-0.528999984264374,0.0,7.0,2.0,0.0240250006318092,64.4610977172852,6.0,6.0,2.0,28.0,15.0,-0.155000001192093,1.89999997615814
+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,-0.0810000002384186,0.0,9.0,5.0,0.0519840009510517,102.843399047852,12.0,12.0,3.0,45.0,26.0,0.228000000119209,2.55999994277954
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,1.38199996948242,0.0,0.0,0.0,0.600624978542328,11.5198001861572,0.0,0.0,3.0,5.0,2.0,0.774999976158142,1.35000002384186
+InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.49300003051758,2.0,7.0,0.0,2.29068231582642,88.3620986938477,6.0,6.0,2.0,46.0,25.0,1.51349997520447,3.44000005722046
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.88199996948242,2.0,0.0,1.0,11.4000768661499,41.8779983520508,0.0,0.0,8.0,8.0,7.0,3.37639999389648,1.01999998092651
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,-0.377000004053116,4.0,3.0,5.0,0.242950409650803,33.7461013793945,0.0,0.0,10.0,20.0,9.0,-0.492900013923645,1.46000003814697
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.08299994468689,0.0,8.0,0.0,0.076839841902256,34.1668014526367,6.0,6.0,0.0,14.0,8.0,0.277200013399124,1.89999997615814
+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%2C1-5H3,0.90499997138977,5.0,5.0,9.0,0.222029432654381,99.7536010742188,0.0,0.0,12.0,58.0,28.0,0.471199989318848,2.89000010490417
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,2.67700004577637,2.0,17.0,3.0,1.67780208587646,84.1917037963867,12.0,12.0,7.0,35.0,22.0,1.29530000686646,3.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.57100009918213,0.0,13.0,1.0,3.43175625801086,61.0769004821777,12.0,12.0,0.0,23.0,14.0,1.85249996185303,2.67000007629395
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.377000004053116,0.0,6.0,1.0,0.0777852088212967,36.4939994812012,6.0,6.0,1.0,14.0,8.0,0.278899997472763,1.89999997615814
+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,-0.757000029087067,0.0,4.0,2.0,2.14886283874512,64.421501159668,0.0,0.0,1.0,38.0,21.0,-1.46589994430542,1.57000005245209
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,-0.323000013828278,0.0,6.0,1.0,0.113366886973381,24.3743000030518,0.0,0.0,2.0,12.0,8.0,0.336699992418289,1.24000000953674
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.742999970912933,2.0,2.0,0.0,0.30869135260582,20.3145999908447,0.0,0.0,4.0,9.0,3.0,0.555599987506866,1.46000003814697
+InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,2.45900011062622,0.0,15.0,2.0,2.58984637260437,72.6808013916016,12.0,12.0,2.0,32.0,18.0,1.60930001735687,2.67000007629395
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,2.22900009155273,5.0,6.0,8.0,0.0181980095803738,44.2860984802246,0.0,0.0,13.0,29.0,12.0,-0.134900003671646,1.78999996185303
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,-0.446999996900558,0.0,9.0,2.0,0.0501759983599186,40.3876991271973,6.0,6.0,4.0,17.0,10.0,-0.224000006914139,1.67999994754791
+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%2C1H3,0.754999995231628,0.0,11.0,1.0,2.98771214485168,79.405403137207,6.0,6.0,2.0,39.0,27.0,-1.72850000858307,2.67000007629395
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.653999984264374,0.0,8.0,0.0,0.076839841902256,34.1668014526367,6.0,6.0,0.0,14.0,8.0,0.277200013399124,1.89999997615814
+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,-0.582000017166138,0.0,16.0,1.0,5.62258958816528,73.6706008911133,12.0,12.0,0.0,30.0,17.0,-2.37120008468628,2.33999991416931
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.497000008821487,0.0,4.0,1.0,0.326612263917923,15.5243997573853,0.0,0.0,5.0,10.0,4.0,0.57150000333786,1.35000002384186
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.818000018596649,0.0,3.0,1.0,0.911261141300201,26.8162994384766,0.0,0.0,2.0,18.0,8.0,-0.954599976539612,1.67999994754791
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.834999978542328,2.0,5.0,5.0,0.0070728100836277,55.7243003845215,0.0,0.0,7.0,29.0,14.0,0.0841000005602837,1.46000003814697
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,-0.767000019550323,2.0,6.0,4.0,0.0140659604221582,28.9158992767334,0.0,0.0,10.0,15.0,9.0,-0.118600003421307,1.01999998092651
+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,1.432000041008,0.0,13.0,1.0,1.27396368980408,63.148998260498,12.0,12.0,0.0,24.0,15.0,1.12870001792908,2.55999994277954
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.382999986410141,0.0,5.0,1.0,0.363367825746536,8.89589977264404,5.0,5.0,2.0,13.0,7.0,-0.602800011634827,1.78999996185303
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,-0.149000003933907,0.0,6.0,2.0,0.180880084633827,22.8313007354736,0.0,0.0,7.0,12.0,6.0,0.425300002098083,1.12999999523163
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.188999995589256,0.0,5.0,3.0,2.86387920379639,56.4845008850098,0.0,0.0,1.0,32.0,16.0,-1.69229996204376,1.89999997615814
+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%2C1-2H3,0.882000029087067,0.0,16.0,3.0,0.950625002384186,79.8580017089844,12.0,12.0,2.0,34.0,19.0,-0.975000023841858,2.55999994277954
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,2.86400008201599,0.0,0.0,0.0,12.8493576049805,26.8490009307861,0.0,0.0,4.0,5.0,4.0,3.58459997177124,1.12999999523163
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,1.84800004959106,3.0,2.0,0.0,3.22525691986084,19.9312992095947,0.0,0.0,4.0,12.0,3.0,1.79589998722076,1.89999997615814
+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%29,2.04299998283386,7.0,7.0,8.0,0.512799203395844,121.12149810791,12.0,12.0,11.0,58.0,32.0,0.716099977493286,3.44000005722046
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.633000016212463,2.0,6.0,5.0,0.000207360004424118,38.9272994995117,0.0,0.0,11.0,22.0,10.0,0.0143999997526407,1.35000002384186
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,2.54399991035461,3.0,8.0,4.0,1.53586447238922,57.9244995117188,6.0,6.0,3.0,27.0,13.0,1.2393000125885,2.45000004768372
+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,6.95699977874756,0.0,19.0,1.0,0.00217155995778739,2.88579988479614,16.0,19.0,3.0,28.0,22.0,-0.0465999990701675,2.89000010490417
+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%2C1H3,1.65199995040894,0.0,18.0,1.0,1.28890609741211,90.2273025512695,12.0,12.0,2.0,36.0,28.0,-1.13530004024506,2.77999997138977
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,-0.153999999165535,0.0,3.0,2.0,0.220148637890816,39.0746002197266,0.0,0.0,2.0,21.0,11.0,-0.469199985265732,1.35000002384186
+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%29,2.32599997520447,3.0,6.0,7.0,3.47188687324524,61.6183013916016,6.0,6.0,11.0,31.0,17.0,1.86329996585846,2.00999999046326
+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,-0.734000027179718,0.0,16.0,3.0,1.02333450317383,78.3058013916016,12.0,12.0,3.0,25.0,19.0,-1.01160001754761,2.11999988555908
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.76999998092651,5.0,6.0,6.0,0.228579610586166,36.4803009033203,0.0,0.0,11.0,24.0,10.0,-0.478100001811981,1.57000005245209
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,1.39100003242493,2.0,3.0,3.0,4.21193552017212,41.7888984680176,0.0,0.0,4.0,29.0,12.0,-2.05229997634888,2.11999988555908
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.76800000667572,0.0,9.0,0.0,0.588442385196686,44.7696990966797,6.0,6.0,0.0,19.0,12.0,0.767099976539612,2.23000001907349
+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%29,6.07000017166138,2.0,15.0,2.0,0.00514088990166783,13.9007997512817,12.0,12.0,4.0,29.0,17.0,-0.0716999992728233,2.77999997138977
+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%29,0.544000029563904,3.0,4.0,3.0,1.40043556690216,60.3378982543945,0.0,0.0,6.0,33.0,16.0,1.18340003490448,1.67999994754791
+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%29,2.20499992370605,0.0,9.0,3.0,0.222689613699913,19.2633991241455,6.0,6.0,2.0,28.0,17.0,-0.47189998626709,1.67999994754791
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.976000010967255,3.0,4.0,8.0,0.00487203989177942,25.5303001403809,0.0,0.0,15.0,20.0,14.0,-0.0697999969124794,0.469999998807907
+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%29,0.791000008583069,2.0,23.0,13.0,9.83637809753418,216.126693725586,24.0,24.0,4.0,89.0,55.0,3.1363000869751,3.99000000953674
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.0550000667572,3.0,0.0,2.0,6.2235279083252,35.636100769043,0.0,0.0,6.0,11.0,5.0,2.49469995498657,1.46000003814697
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,-0.017000000923872,0.0,3.0,2.0,0.237071603536606,33.8841018676758,0.0,0.0,2.0,18.0,10.0,-0.486900001764297,1.24000000953674
+InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.206000000238419,0.0,18.0,0.0,0.137344360351562,70.934196472168,12.0,12.0,0.0,26.0,20.0,0.370599985122681,2.55999994277954
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,1.08800005912781,2.0,2.0,0.0,0.294957607984543,10.1890001296997,0.0,0.0,3.0,6.0,2.0,0.543099999427795,1.57000005245209
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.282999992370605,2.0,5.0,1.0,0.47596201300621,29.0034008026123,0.0,0.0,2.0,17.0,8.0,-0.689899981021881,1.89999997615814
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.20200002193451,0.0,7.0,0.0,3.64580845832825,52.7841987609863,6.0,6.0,0.0,17.0,11.0,1.90939998626709,1.89999997615814
+InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,4.01100015640259,3.0,5.0,12.0,18.3655109405518,83.1691970825195,0.0,0.0,20.0,35.0,19.0,4.28550004959106,1.24000000953674
+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%2C1-3H3,9.63399982452393,8.0,3.0,26.0,19.0287895202637,106.715103149414,0.0,0.0,33.0,83.0,32.0,-4.3621997833252,3.76999998092651
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.924000024795532,0.0,7.0,2.0,0.228866562247276,71.1719970703125,12.0,12.0,0.0,29.0,16.0,0.478399991989136,2.67000007629395
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.090999998152256,3.0,3.0,5.0,0.0248062498867512,40.089900970459,0.0,0.0,10.0,22.0,9.0,0.157499998807907,1.67999994754791
+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%2C1-3H3,5.11899995803833,0.0,5.0,0.0,0.578208148479462,91.8352966308594,0.0,0.0,1.0,56.0,27.0,0.760399997234344,3.44000005722046
+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%29,1.17999994754791,2.0,9.0,4.0,6.3529200553894,87.6377029418945,6.0,6.0,5.0,39.0,22.0,2.52049994468689,2.23000001907349
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.37599992752075,0.0,14.0,3.0,1.15004181861877,67.1669998168945,12.0,12.0,2.0,26.0,15.0,1.07239997386932,2.55999994277954
+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%2C1H3,2.05100011825562,2.0,14.0,1.0,0.477757453918457,74.5651016235352,13.0,15.0,2.0,30.0,18.0,0.691200017929077,2.77999997138977
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.526000022888184,0.0,0.0,0.0,0.499707609415054,16.86669921875,0.0,0.0,0.0,13.0,5.0,-0.706900000572205,1.78999996185303
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.428000003099442,3.0,3.0,0.0,0.0408444106578827,19.729700088501,0.0,0.0,5.0,12.0,4.0,-0.202099993824959,1.57000005245209
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,-0.968999981880188,0.0,2.0,1.0,3.61456155776978,11.4048004150391,0.0,0.0,5.0,9.0,4.0,-1.90120005607605,1.12999999523163
+InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,2.3529999256134,4.0,6.0,8.0,0.860070765018463,49.8160018920898,0.0,0.0,14.0,33.0,13.0,-0.92739999294281,1.89999997615814
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.11899995803833,0.0,11.0,1.0,1.57954621315002,9.67249965667725,6.0,6.0,2.0,17.0,11.0,-1.25680005550385,1.57000005245209
+InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,3.65100002288818,0.0,19.0,1.0,0.00459684012457728,19.0799007415771,12.0,12.0,2.0,29.0,22.0,0.0678000003099442,2.55999994277954
+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,-0.99099999666214,0.0,17.0,2.0,0.819749176502228,76.3081970214844,12.0,12.0,2.0,29.0,18.0,-0.905399978160858,2.23000001907349
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.800999999046326,3.0,0.0,0.0,0.328672885894775,22.0650997161865,0.0,0.0,5.0,15.0,4.0,0.573300004005432,1.78999996185303
+InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.38399994373322,0.0,8.0,2.0,0.0205922499299049,27.4755992889404,5.0,5.0,2.0,20.0,15.0,0.143500000238419,1.24000000953674
+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%29,1.4539999961853,2.0,16.0,5.0,0.481497198343277,101.468200683594,12.0,12.0,4.0,43.0,27.0,0.693899989128113,2.89000010490417
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1.28600001335144,0.0,7.0,2.0,1.88018941879272,79.7360000610352,12.0,12.0,0.0,35.0,18.0,1.37119996547699,2.89000010490417
+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%29,9.92399978637695,17.0,21.0,10.0,49.1232757568359,151.312805175781,0.0,0.0,24.0,75.0,33.0,7.00880002975464,4.65000009536743
+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%29,0.953999996185303,0.0,7.0,0.0,0.208666235208511,61.1085014343262,6.0,6.0,0.0,30.0,17.0,-0.456800013780594,2.45000004768372
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,2.47399997711182,0.0,16.0,4.0,3.42990398406982,93.3126983642578,12.0,12.0,3.0,41.0,21.0,1.85199999809265,3.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,-0.628000020980835,3.0,3.0,3.0,0.218275845050812,29.6861991882324,0.0,0.0,8.0,16.0,7.0,-0.467200011014938,1.46000003814697
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.28900003433228,0.0,7.0,0.0,2.38980674743652,47.3516006469727,6.0,6.0,0.0,23.0,10.0,1.54589998722076,2.33999991416931
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.347000002861023,0.0,5.0,0.0,0.782163381576538,18.7336006164551,0.0,0.0,0.0,12.0,6.0,-0.884400010108948,1.24000000953674
+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,-0.400000005960464,0.0,15.0,1.0,0.101187609136105,32.6370010375977,12.0,12.0,3.0,25.0,18.0,-0.31810000538826,2.55999994277954
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.86400008201599,0.0,0.0,0.0,12.8493576049805,26.8490009307861,0.0,0.0,4.0,5.0,4.0,3.58459997177124,1.12999999523163
+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,-1.21200001239777,2.0,8.0,5.0,0.126025006175041,33.9707984924316,5.0,5.0,7.0,27.0,16.0,-0.354999989271164,1.01999998092651
+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%2C1-3H3,3.51500010490417,0.0,15.0,3.0,4.53945636749268,78.4681015014648,12.0,12.0,2.0,35.0,19.0,2.13059997558594,2.77999997138977
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.68199992179871,0.0,12.0,2.0,0.301181435585022,11.273699760437,6.0,6.0,3.0,19.0,13.0,0.548799991607666,1.57000005245209
+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%2C1-3H3,0.46900001168251,3.0,7.0,5.0,0.0131102502346039,70.8731002807617,6.0,6.0,8.0,38.0,17.0,0.114500001072884,2.45000004768372
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.611999988555908,0.0,0.0,1.0,0.316969007253647,20.056999206543,0.0,0.0,1.0,10.0,5.0,0.563000023365021,1.57000005245209
+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%29,1.51999998092651,0.0,11.0,8.0,29.7897644042969,289.450012207031,6.0,6.0,3.0,182.0,96.0,-5.45800018310547,5.19999980926514
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,1.442999958992,5.0,2.0,3.0,0.465806245803833,23.8108997344971,0.0,0.0,8.0,19.0,7.0,-0.682500004768372,1.67999994754791
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,1.92999994754791,3.0,3.0,3.0,2.14593195915222,25.7915000915527,0.0,0.0,7.0,16.0,6.0,-1.46490001678467,1.57000005245209
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,3.03699994087219,2.0,15.0,5.0,0.00133956002537161,78.1986999511719,6.0,6.0,5.0,39.0,21.0,0.0366000011563301,2.55999994277954
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.76800000667572,0.0,9.0,0.0,0.588442385196686,44.7696990966797,6.0,6.0,0.0,19.0,12.0,0.767099976539612,2.23000001907349
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.61999988555908,0.0,7.0,0.0,7.20278263092041,56.1422996520996,6.0,6.0,0.0,13.0,12.0,2.68379998207092,1.46000003814697
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,5.95599985122681,0.0,20.0,0.0,9.69201469421387,93.4252014160156,20.0,24.0,0.0,32.0,24.0,3.11319994926453,3.66000008583069
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,1.8289999961853,0.0,3.0,1.0,6.18666124343872,49.611499786377,0.0,0.0,1.0,23.0,11.0,2.48729991912842,1.57000005245209
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.72900009155273,0.0,2.0,1.0,4.58987760543823,46.0152015686035,0.0,0.0,2.0,26.0,10.0,2.14240002632141,2.55999994277954
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,5.05800008773804,11.0,3.0,11.0,6.45464849472046,51.1691017150879,0.0,0.0,15.0,41.0,14.0,-2.54060006141663,2.45000004768372
+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,-0.305999994277954,0.0,27.0,4.0,0.316969007253647,113.425003051758,12.0,12.0,3.0,45.0,31.0,0.563000023365021,2.23000001907349
+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%2C1-4H3,0.0799999982118607,0.0,4.0,0.0,1.03347551822662,93.2130966186523,0.0,0.0,0.0,54.0,29.0,-1.01660001277924,2.67000007629395
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,2.0699999332428,6.0,5.0,3.0,0.249000996351242,30.1527004241943,0.0,0.0,9.0,20.0,8.0,-0.499000012874603,1.78999996185303
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.94099998474121,0.0,7.0,1.0,7.5531530380249,61.1803016662598,6.0,6.0,2.0,16.0,13.0,2.74830007553101,1.57000005245209
+InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,5.55000019073486,3.0,5.0,12.0,26.5482559204102,101.070198059082,0.0,0.0,20.0,35.0,19.0,5.15250015258789,1.24000000953674
+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%29,1.39199995994568,0.0,4.0,2.0,0.109032042324543,41.6189994812012,0.0,0.0,4.0,21.0,10.0,0.330199986696243,1.46000003814697
+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%2C1-2H3,3.03500008583069,0.0,2.0,0.0,0.0306250005960464,82.4268035888672,0.0,0.0,0.0,49.0,24.0,0.174999997019768,3.32999992370605
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0130000002682209,0.0,8.0,0.0,0.295500963926315,42.3373985290527,6.0,6.0,0.0,19.0,9.0,-0.543600022792816,2.00999999046326
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.379999995231628,0.0,0.0,0.0,0.0685392394661903,22.0869998931885,0.0,0.0,0.0,14.0,6.0,-0.261799991130829,1.67999994754791
+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%29,1.80499994754791,2.0,15.0,2.0,3.26488757133484,72.8276977539062,12.0,12.0,4.0,29.0,18.0,1.80690002441406,2.67000007629395
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.620999991893768,0.0,9.0,2.0,0.893213987350464,44.6372985839844,6.0,6.0,4.0,18.0,10.0,0.945100009441376,1.89999997615814
+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%29,0.880999982357025,0.0,16.0,3.0,1.64070475101471,32.3368988037109,5.0,5.0,2.0,23.0,18.0,-1.28090000152588,1.35000002384186
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.759999990463257,0.0,5.0,3.0,0.579273223876953,50.7221984863281,0.0,0.0,1.0,23.0,13.0,-0.761099994182587,1.57000005245209
+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%29,1.28699994087219,2.0,16.0,3.0,0.101251237094402,26.1991996765137,5.0,5.0,4.0,24.0,18.0,0.318199992179871,1.35000002384186
+InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,3.10800004005432,3.0,10.0,5.0,2.58309173583984,84.3436965942383,12.0,12.0,6.0,34.0,20.0,1.60720002651215,2.89000010490417
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.46599996089935,0.0,11.0,0.0,0.564151227474213,52.7025985717773,10.0,11.0,0.0,20.0,12.0,0.75110000371933,2.45000004768372
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.526000022888184,0.0,9.0,2.0,0.730854034423828,44.7650985717773,6.0,6.0,4.0,18.0,11.0,0.854900002479553,1.78999996185303
+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,-2.98799991607666,0.0,56.0,9.0,11.8625135421753,214.381393432617,24.0,24.0,3.0,80.0,61.0,-3.44420003890991,2.33999991416931
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,1.17999994754791,2.0,9.0,4.0,6.3529200553894,87.6377029418945,6.0,6.0,5.0,39.0,22.0,2.52049994468689,2.23000001907349
+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%29,3.38199996948242,3.0,18.0,5.0,3.20016312599182,162.10270690918,14.0,16.0,4.0,80.0,49.0,-1.78890001773834,3.76999998092651
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.74300003051758,0.0,8.0,2.0,0.152022004127502,12.2983999252319,5.0,5.0,3.0,21.0,14.0,0.389899998903275,1.57000005245209
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,-0.976999998092651,0.0,8.0,1.0,0.420552253723145,26.4381008148193,0.0,0.0,2.0,12.0,9.0,-0.648500025272369,1.12999999523163
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.74500000476837,0.0,3.0,1.0,2.34273624420166,32.6394996643066,0.0,0.0,2.0,24.0,10.0,-1.53059995174408,1.89999997615814
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.26300001144409,2.0,0.0,1.0,2.52619242668152,12.0193004608154,0.0,0.0,6.0,8.0,5.0,1.58940005302429,1.24000000953674
+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%2C1-2H3,2.06800007820129,2.0,17.0,4.0,0.475410252809525,86.6268005371094,12.0,12.0,2.0,36.0,20.0,0.689499974250793,2.89000010490417
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.479000002145767,0.0,17.0,0.0,0.557262241840363,75.5550003051758,12.0,12.0,0.0,29.0,20.0,0.746500015258789,2.77999997138977
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.96199989318848,0.0,12.0,1.0,9.94140911102295,68.9038009643555,12.0,12.0,0.0,22.0,15.0,3.15300011634827,2.55999994277954
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.698000013828278,2.0,3.0,3.0,0.00648025004193187,32.8469009399414,0.0,0.0,8.0,21.0,7.0,0.0804999992251396,1.89999997615814
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.0439999997615814,3.0,5.0,1.0,0.219585955142975,18.0569000244141,0.0,0.0,5.0,9.0,4.0,-0.468600004911423,1.57000005245209
+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%2C6H2,0.165000006556511,0.0,6.0,2.0,1.45347130298615,48.7565994262695,6.0,6.0,2.0,24.0,14.0,-1.20560002326965,2.00999999046326
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.790000021457672,0.0,9.0,4.0,0.834664940834045,14.2807998657227,0.0,0.0,10.0,15.0,9.0,-0.913600027561188,0.800000011920929
+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%29,0.861999988555908,0.0,3.0,0.0,3.15204524993896,45.557300567627,0.0,0.0,0.0,32.0,16.0,-1.77540004253387,2.11999988555908
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.901000022888184,0.0,7.0,0.0,0.33108514547348,39.2218017578125,6.0,6.0,0.0,14.0,8.0,0.575399994850159,1.89999997615814
+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%2C1-3H3,6.34200000762939,4.0,21.0,8.0,13.3006086349487,132.098602294922,18.0,18.0,6.0,57.0,30.0,3.6470000743866,4.09999990463257
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,4.36899995803833,0.0,19.0,6.0,12.7691879272461,114.379302978516,12.0,12.0,10.0,55.0,28.0,3.57340002059937,3.32999992370605
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.617999970912933,3.0,5.0,1.0,0.269568651914597,18.5485000610352,0.0,0.0,5.0,10.0,4.0,0.519200026988983,1.57000005245209
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.27799999713898,0.0,3.0,1.0,0.931804060935974,31.4006996154785,0.0,0.0,1.0,21.0,9.0,-0.965300023555756,1.78999996185303
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.816999971866608,4.0,4.0,1.0,0.369907230138779,22.2698993682861,0.0,0.0,5.0,11.0,4.0,0.608200013637543,1.78999996185303
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,1.74800002574921,2.0,6.0,5.0,0.159280806779861,80.3808975219727,6.0,6.0,5.0,44.0,23.0,-0.399100005626678,2.45000004768372
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,1.11800003051758,2.0,7.0,6.0,0.00760383997112513,83.9619979858398,11.0,11.0,7.0,37.0,19.0,0.0872000008821487,2.55999994277954
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.479000002145767,2.0,6.0,4.0,0.682110786437988,27.4314994812012,0.0,0.0,9.0,15.0,8.0,0.82590001821518,1.12999999523163
+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,7.01999998092651,2.0,6.0,3.0,9.87530612945557,35.7430992126465,12.0,12.0,5.0,28.0,20.0,3.14249992370605,2.45000004768372
+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,-1.40199995040894,3.0,5.0,4.0,7.55260324478149,62.8157997131348,0.0,0.0,3.0,35.0,20.0,-2.74819993972778,1.78999996185303
+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,-0.549000024795532,2.0,10.0,6.0,1.0442795753479,68.3355026245117,6.0,6.0,10.0,31.0,17.0,1.02190005779266,1.78999996185303
+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,-0.305999994277954,0.0,27.0,4.0,0.208209693431854,113.349899291992,12.0,12.0,3.0,45.0,31.0,0.456299990415573,2.23000001907349
+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%2C1-6H3,2.32800006866455,0.0,12.0,10.0,2.50493931770325,164.028198242188,12.0,12.0,4.0,86.0,49.0,-1.58270001411438,3.88000011444092
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.7039999961853,0.0,13.0,1.0,0.00217155995778739,2.88579988479614,10.0,11.0,3.0,19.0,14.0,-0.0465999990701675,2.00999999046326
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,-0.568000018596649,0.0,5.0,5.0,0.221652641892433,56.2779998779297,0.0,0.0,6.0,30.0,16.0,-0.470800012350082,1.24000000953674
+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%29,1.26800000667572,2.0,17.0,1.0,1.5428124666214,75.6056976318359,12.0,12.0,4.0,29.0,20.0,1.24210000038147,2.77999997138977
+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,-0.245000004768372,2.0,21.0,4.0,0.203400999307632,95.6656036376953,12.0,12.0,4.0,39.0,24.0,0.45100000500679,2.45000004768372
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,6.7649998664856,14.0,3.0,14.0,11.5913009643555,59.9039001464844,0.0,0.0,18.0,50.0,17.0,-3.40459990501404,2.77999997138977
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.857999980449677,2.0,6.0,4.0,0.0130188101902604,29.1236000061035,0.0,0.0,9.0,16.0,8.0,-0.114100001752377,1.12999999523163
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.47399997711182,0.0,6.0,0.0,3.42176008224487,35.2378005981445,6.0,6.0,0.0,15.0,7.0,1.84979999065399,2.23000001907349
+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%2C1-4H3,1.02699995040894,2.0,5.0,0.0,0.153663992881775,94.714599609375,0.0,0.0,2.0,53.0,27.0,0.391999989748001,2.77999997138977
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.23199999332428,0.0,3.0,0.0,1.00520670413971,14.775899887085,0.0,0.0,5.0,11.0,4.0,-1.0025999546051,1.35000002384186
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,3.21099996566772,4.0,7.0,9.0,3.52913784980774,81.5868988037109,6.0,6.0,7.0,38.0,19.0,1.87860000133514,2.45000004768372
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1.67499995231628,0.0,15.0,3.0,1.03205275535583,30.6247997283936,0.0,0.0,7.0,25.0,17.0,1.01590001583099,1.67999994754791
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,-0.0450000017881393,0.0,0.0,0.0,0.898135304450989,33.3986015319824,0.0,0.0,0.0,17.0,7.0,0.947700023651123,1.57000005245209
+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%29,2.29200005531311,0.0,14.0,2.0,3.01439046859741,63.7247009277344,10.0,11.0,5.0,26.0,16.0,1.73619997501373,2.45000004768372
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.14199995994568,0.0,9.0,0.0,0.126736000180244,38.6888008117676,6.0,6.0,0.0,16.0,11.0,-0.356000006198883,1.89999997615814
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.60399997234344,0.0,6.0,0.0,3.14033842086792,35.6720008850098,6.0,6.0,0.0,12.0,7.0,1.77209997177124,2.00999999046326
+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,-0.250999987125397,2.0,4.0,8.0,0.0226201601326466,83.9918975830078,0.0,0.0,5.0,42.0,21.0,-0.150399997830391,1.24000000953674
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-1.49500000476837,4.0,3.0,5.0,0.230304002761841,40.1720008850098,0.0,0.0,10.0,23.0,9.0,-0.479900002479553,1.67999994754791
+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%29,0.570999979972839,2.0,2.0,1.0,0.122570008039474,16.4715003967285,0.0,0.0,4.0,7.0,3.0,0.350100010633469,1.46000003814697
+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%29,1.05599999427795,3.0,7.0,8.0,3.2479248046875,99.2518005371094,6.0,6.0,5.0,57.0,28.0,-1.80219995975494,2.77999997138977
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.188999995589256,0.0,3.0,3.0,1.37147521972656,67.0607986450195,0.0,0.0,3.0,31.0,16.0,1.17110002040863,1.78999996185303
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,2.34800004959106,4.0,4.0,1.0,3.46480989456177,24.5764007568359,0.0,0.0,5.0,13.0,4.0,1.8614000082016,2.00999999046326
+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%2C1-3H3,0.301999986171722,0.0,6.0,2.0,0.0414122492074966,43.0320014953613,6.0,6.0,3.0,19.0,9.0,0.203500002622604,2.00999999046326
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.5,0.0,7.0,0.0,2.38980674743652,47.3516006469727,6.0,6.0,0.0,23.0,10.0,1.54589998722076,2.33999991416931
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.694000005722046,2.0,5.0,2.0,0.0110880900174379,21.1049995422363,0.0,0.0,6.0,12.0,5.0,0.10530000180006,1.67999994754791
+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,-1.79100000858307,2.0,3.0,6.0,1.72029459476471,38.2419013977051,0.0,0.0,13.0,22.0,12.0,-1.31159996986389,1.35000002384186
+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%29,1.15900003910065,0.0,3.0,0.0,0.656748175621033,52.7211990356445,0.0,0.0,0.0,35.0,17.0,-0.810400009155273,2.23000001907349
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,1.57299995422363,2.0,3.0,4.0,1.81872200965881,29.7943992614746,0.0,0.0,10.0,17.0,9.0,1.34860002994537,1.24000000953674
+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,-0.247999995946884,4.0,4.0,4.0,0.00115599995478988,39.0854988098145,0.0,0.0,11.0,23.0,10.0,-0.034000001847744,1.57000005245209
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,1.34500002861023,5.0,7.0,9.0,0.273424416780472,64.0654983520508,0.0,0.0,9.0,40.0,21.0,-0.522899985313416,1.57000005245209
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.46600008010864,0.0,7.0,0.0,3.78847289085388,46.7098999023438,6.0,6.0,0.0,13.0,10.0,1.94640004634857,1.67999994754791
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.138999998569489,0.0,3.0,0.0,0.00199808995239437,15.5530996322632,0.0,0.0,0.0,9.0,5.0,-0.0447000004351139,1.57000005245209
+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%29,1.28199994564056,0.0,7.0,0.0,0.00223728991113603,61.2617988586426,6.0,6.0,0.0,30.0,17.0,0.0472999997437,2.45000004768372
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,1.80200004577637,0.0,16.0,1.0,2.14681100845337,75.1922988891602,12.0,12.0,0.0,32.0,21.0,1.46519994735718,2.45000004768372
+InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,1.02100002765656,2.0,6.0,2.0,0.735649287700653,97.1956024169922,0.0,0.0,4.0,54.0,29.0,-0.857699990272522,3.22000002861023
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,3.32699990272522,0.0,18.0,2.0,0.14508481323719,25.6646995544434,10.0,11.0,2.0,27.0,21.0,-0.380899995565414,2.00999999046326
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,3.39000010490417,0.0,18.0,3.0,0.202050253748894,34.0452003479004,10.0,11.0,3.0,39.0,27.0,0.449499994516373,2.33999991416931
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,-3.34999990463257,2.0,3.0,1.0,1.41967225074768,16.0034008026123,0.0,0.0,5.0,10.0,4.0,-1.19149994850159,1.35000002384186
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.834999978542328,0.0,8.0,1.0,0.0070728100836277,55.7243003845215,5.0,5.0,2.0,18.0,10.0,0.0841000005602837,1.46000003814697
+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,5.97900009155273,0.0,0.0,0.0,28.6899490356445,88.0130996704102,0.0,0.0,0.0,22.0,25.0,5.35629987716675,1.35000002384186
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,-0.275000005960464,0.0,3.0,1.0,0.0082446401938796,20.050500869751,0.0,0.0,5.0,11.0,4.0,0.0908000022172928,1.35000002384186
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,-0.560999989509583,0.0,5.0,3.0,1.2454559803009,48.6383018493652,0.0,0.0,11.0,29.0,10.0,-1.11600005626678,1.57000005245209
+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,-1.98099994659424,0.0,3.0,3.0,3.74809598922729,43.4147987365723,0.0,0.0,5.0,27.0,13.0,-1.93599998950958,1.35000002384186
+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%2C1-2H3,4.6230001449585,4.0,7.0,13.0,2.656574010849,175.290298461914,6.0,6.0,9.0,89.0,48.0,1.6298999786377,4.32000017166138
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.40599989891052,0.0,10.0,0.0,6.53518104553223,59.7775993347168,6.0,6.0,2.0,14.0,14.0,2.55640006065369,1.67999994754791
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,-0.773000001907349,3.0,3.0,5.0,1.01888835430145,41.8039016723633,0.0,0.0,11.0,25.0,10.0,-1.00940001010895,1.57000005245209
+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%2C4-5H2,4.86499977111816,0.0,9.0,1.0,0.00611524004489183,12.6166000366211,6.0,6.0,3.0,26.0,17.0,0.0781999975442886,2.45000004768372
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,-0.291000008583069,2.0,6.0,6.0,0.184212639927864,43.9767990112305,0.0,0.0,12.0,22.0,11.0,0.429199993610382,1.24000000953674
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.9200000166893,2.0,4.0,2.0,0.675519585609436,19.8181991577148,0.0,0.0,6.0,13.0,5.0,0.821900010108948,1.46000003814697
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.628000020980835,2.0,0.0,1.0,0.184556156396866,18.5394992828369,0.0,0.0,2.0,13.0,5.0,-0.42960000038147,1.78999996185303
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,2.28600001335144,0.0,12.0,5.0,1.42134082317352,94.3161010742188,6.0,6.0,3.0,47.0,27.0,-1.19219994544983,2.67000007629395
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,1.63699996471405,0.0,10.0,2.0,0.817215979099274,7.30749988555908,6.0,6.0,2.0,16.0,10.0,-0.903999984264374,1.67999994754791
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.449000000953674,0.0,4.0,1.0,0.0497736111283302,30.0191993713379,0.0,0.0,2.0,14.0,8.0,0.223100006580353,1.46000003814697
+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%2C1H3,1.20700001716614,2.0,7.0,4.0,1.06750226020813,42.2757987976074,0.0,0.0,11.0,18.0,10.0,1.03320002555847,1.12999999523163
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.275000005960464,0.0,11.0,3.0,0.225624993443489,45.407901763916,6.0,6.0,4.0,19.0,12.0,0.474999994039536,1.67999994754791
+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%2C1-6H2,0.744000017642975,0.0,11.0,3.0,0.864714026451111,66.2043991088867,0.0,0.0,0.0,30.0,20.0,-0.929899990558624,2.23000001907349
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.18600010871887,4.0,3.0,5.0,1.52695453166962,39.9681015014648,0.0,0.0,10.0,24.0,9.0,1.23570001125336,2.11999988555908
+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%29,2.45199990272522,2.0,16.0,4.0,1.97796094417572,27.209400177002,10.0,10.0,7.0,24.0,21.0,1.40639996528625,1.24000000953674
+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%2C3-4H2,2.26799988746643,0.0,5.0,2.0,10.4619903564453,68.1818008422852,0.0,0.0,5.0,24.0,17.0,3.23449993133545,1.67999994754791
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,-0.0759999975562096,2.0,0.0,0.0,0.0115777598693967,12.555100440979,0.0,0.0,3.0,9.0,2.0,-0.107600003480911,1.57000005245209
+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%2C1H3,0.137999996542931,2.0,5.0,1.0,0.0552720092236996,88.9273986816406,0.0,0.0,2.0,48.0,27.0,0.235100001096725,2.67000007629395
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.26799988746643,0.0,5.0,2.0,10.4619903564453,68.1818008422852,0.0,0.0,5.0,24.0,17.0,3.23449993133545,1.67999994754791
+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,-2.71399998664856,0.0,58.0,9.0,20.8885555267334,217.592407226562,24.0,24.0,3.0,82.0,63.0,-4.57040023803711,2.11999988555908
+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%2C21-22H2,1.83599996566772,0.0,22.0,2.0,0.511797189712524,101.539497375488,12.0,12.0,0.0,39.0,24.0,0.715399980545044,3.22000002861023
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.593999981880188,0.0,3.0,0.0,0.530420899391174,23.8024997711182,0.0,0.0,2.0,16.0,7.0,-0.728299975395203,1.78999996185303
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.62400007247925,0.0,15.0,2.0,2.73538517951965,10.0633001327515,12.0,12.0,0.0,27.0,16.0,-1.65390002727509,2.45000004768372
+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%2C1H3,1.4539999961853,0.0,15.0,1.0,0.107190757989883,69.9392013549805,13.0,15.0,2.0,27.0,18.0,-0.327399998903275,2.55999994277954
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.51699995994568,0.0,15.0,3.0,3.23784041404724,69.2240982055664,12.0,12.0,3.0,25.0,16.0,1.79939997196198,2.45000004768372
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.129999995231628,0.0,12.0,0.0,0.198559358716011,56.2523994445801,10.0,11.0,0.0,22.0,13.0,-0.445600003004074,2.33999991416931
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.680999994277954,4.0,3.0,1.0,0.0158508103340864,24.7532005310059,0.0,0.0,6.0,15.0,5.0,-0.125900000333786,1.67999994754791
+InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,2.06800007820129,0.0,16.0,4.0,2.86895847320557,92.0556030273438,12.0,12.0,3.0,40.0,21.0,1.69379997253418,3.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.333999991416931,2.0,1.0,0.0,0.033306248486042,11.7182998657227,0.0,0.0,3.0,7.0,2.0,-0.182500004768372,1.57000005245209
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,2.33200001716614,2.0,0.0,0.0,3.35842275619507,21.3824996948242,0.0,0.0,5.0,8.0,4.0,1.83259999752045,1.35000002384186
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.08200001716614,4.0,3.0,8.0,2.68959999084473,42.9034004211426,0.0,0.0,12.0,30.0,11.0,-1.63999998569489,1.89999997615814
+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%29,1.24899995326996,0.0,9.0,6.0,0.0883872881531715,68.1613006591797,6.0,6.0,6.0,35.0,16.0,-0.297300010919571,2.33999991416931
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.56099998950958,0.0,7.0,1.0,1.37921535968781,44.5749015808105,6.0,6.0,3.0,20.0,9.0,1.17439997196198,2.23000001907349
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.837999999523163,0.0,11.0,1.0,0.0680166408419609,60.3039016723633,6.0,6.0,2.0,28.0,18.0,-0.260800004005432,2.33999991416931
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.465999990701675,3.0,6.0,4.0,1.08597242832184,31.9939994812012,0.0,0.0,9.0,16.0,8.0,1.04209995269775,1.35000002384186
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.732999980449677,2.0,6.0,5.0,1.03815722465515,34.9309005737305,0.0,0.0,10.0,20.0,9.0,1.01890003681183,1.46000003814697
+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%29,3.02099990844727,3.0,16.0,4.0,0.0135256899520755,33.0503005981445,10.0,10.0,5.0,28.0,19.0,-0.116300001740456,1.67999994754791
+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%29,2.51600003242493,3.0,13.0,5.0,1.92127323150635,107.690498352051,12.0,12.0,8.0,46.0,30.0,1.38610005378723,2.77999997138977
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,-1.65600001811981,3.0,3.0,4.0,0.920256495475769,32.3053016662598,0.0,0.0,9.0,19.0,8.0,-0.959299981594086,1.35000002384186
+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%29,2.33800005912781,0.0,14.0,0.0,0.00522729009389877,22.6289005279541,10.0,11.0,0.0,27.0,18.0,0.0723000019788742,2.11999988555908
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,1.20200002193451,3.0,0.0,4.0,0.284728974103928,43.7966995239258,0.0,0.0,9.0,19.0,8.0,0.533599972724915,1.57000005245209
+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,-0.167999997735023,0.0,8.0,0.0,0.980099976062775,38.0554008483887,6.0,6.0,0.0,16.0,8.0,-0.990000009536743,1.89999997615814
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.59899997711182,0.0,8.0,2.0,0.171976089477539,21.0323009490967,5.0,5.0,2.0,20.0,15.0,-0.414700001478195,1.24000000953674
+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%29,1.52999997138977,0.0,14.0,3.0,0.260508149862289,32.2709999084473,5.0,5.0,2.0,24.0,17.0,-0.510399997234344,1.46000003814697
+InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,1.22800004482269,2.0,7.0,3.0,0.515380382537842,103.52619934082,0.0,0.0,4.0,56.0,30.0,0.717899978160858,2.89000010490417
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.319999992847443,3.0,4.0,0.0,0.403860241174698,16.2707004547119,0.0,0.0,4.0,7.0,3.0,0.635500013828278,1.67999994754791
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.68900001049042,4.0,4.0,1.0,3.18158578872681,25.0105991363525,0.0,0.0,5.0,10.0,4.0,1.78369998931885,1.78999996185303
+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%29,1.60199999809265,0.0,8.0,2.0,0.154370412230492,29.1082000732422,5.0,5.0,2.0,21.0,15.0,0.392899990081787,1.46000003814697
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.564000010490417,0.0,8.0,1.0,0.0852056071162224,41.1491012573242,6.0,6.0,2.0,18.0,9.0,-0.291900008916855,2.00999999046326
+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,-3.11100006103516,0.0,9.0,9.0,20.6297645568848,66.2901000976562,6.0,6.0,5.0,39.0,21.0,-4.54199981689453,1.12999999523163
+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%29,1.78699994087219,2.0,18.0,3.0,0.667325615882874,83.5300979614258,6.0,6.0,4.0,35.0,21.0,0.81690001487732,2.55999994277954
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,5.6269998550415,12.0,3.0,12.0,8.00097751617432,54.0806999206543,0.0,0.0,16.0,44.0,15.0,-2.82859992980957,2.55999994277954
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.74000000953674,2.0,0.0,1.0,2.28553915023804,20.6555995941162,0.0,0.0,4.0,8.0,3.0,1.51180005073547,1.46000003814697
+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%2C1-3H3,2.54999995231628,0.0,13.0,0.0,0.000823689973913133,63.5586013793945,0.0,0.0,2.0,32.0,19.0,-0.0286999996751547,2.33999991416931
+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,0.976000010967255,0.0,19.0,0.0,0.0370562486350536,72.5397033691406,12.0,12.0,0.0,27.0,21.0,-0.192499995231628,2.45000004768372
+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%29,1.74300003051758,0.0,14.0,0.0,0.0298944097012281,62.4096984863281,10.0,11.0,0.0,25.0,17.0,-0.172900006175041,2.23000001907349
+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%2C1-3H3,1.04499995708466,2.0,7.0,7.0,0.0566440001130104,93.3411026000977,12.0,12.0,7.0,44.0,22.0,0.238000005483627,2.89000010490417
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,3.69400000572205,0.0,12.0,1.0,15.1352119445801,78.3361968994141,12.0,12.0,0.0,22.0,17.0,3.89039993286133,2.33999991416931
+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%2C1-2H3,0.5,2.0,5.0,1.0,0.0775065571069717,88.6892013549805,0.0,0.0,2.0,50.0,27.0,-0.278400003910065,2.67000007629395
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.501999974250793,0.0,3.0,1.0,0.00795663986355066,31.3117008209229,0.0,0.0,2.0,16.0,8.0,0.089199997484684,1.67999994754791
+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%2C1-3H3,2.96399998664856,3.0,13.0,5.0,7.77684783935547,90.8908004760742,12.0,12.0,8.0,38.0,22.0,2.78870010375977,2.89000010490417
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-1.71599996089935,0.0,10.0,2.0,2.91487336158752,38.8917999267578,6.0,6.0,4.0,17.0,10.0,-1.70729994773865,1.67999994754791
+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%2B1,2.83800005912781,2.0,22.0,12.0,1.8561338186264,216.395294189453,24.0,24.0,4.0,92.0,54.0,1.36240005493164,4.53999996185303
+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,-1.13999998569489,2.0,5.0,1.0,0.766325175762177,86.7670974731445,0.0,0.0,2.0,51.0,28.0,-0.875400006771088,2.55999994277954
+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,-1.82099997997284,0.0,35.0,5.0,0.775104165077209,133.229995727539,16.0,17.0,3.0,49.0,38.0,-0.880400002002716,2.00999999046326
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.00499999523163,0.0,6.0,1.0,1.03002202510834,39.464900970459,6.0,6.0,0.0,17.0,10.0,1.01489996910095,2.23000001907349
+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%29,2.18400001525879,2.0,7.0,2.0,0.434149205684662,54.185001373291,0.0,0.0,4.0,30.0,14.0,0.658900022506714,1.67999994754791
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.272000014781952,6.0,0.0,5.0,0.0585639998316765,50.472599029541,0.0,0.0,12.0,24.0,11.0,-0.241999998688698,1.46000003814697
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,1.86199998855591,3.0,2.0,0.0,1.44432318210602,20.6812992095947,0.0,0.0,4.0,9.0,3.0,1.20179998874664,1.67999994754791
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,3.01500010490417,3.0,6.0,4.0,13.939022064209,84.0824966430664,12.0,12.0,7.0,32.0,21.0,3.7335000038147,2.77999997138977
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,1.71300005912781,3.0,2.0,0.0,3.42509055137634,24.7329006195068,0.0,0.0,5.0,12.0,4.0,1.8507000207901,1.78999996185303
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,2.42499995231628,4.0,3.0,7.0,1.29960000514984,41.5252990722656,0.0,0.0,11.0,29.0,10.0,-1.13999998569489,2.00999999046326
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,-1.39800000190735,2.0,0.0,4.0,1.05740094184875,25.5970993041992,0.0,0.0,7.0,17.0,6.0,-1.02830004692078,1.57000005245209
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.665000021457672,0.0,10.0,1.0,0.281642496585846,43.4962005615234,6.0,6.0,4.0,18.0,10.0,0.530700027942657,1.89999997615814
+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%29,0.270999997854233,3.0,6.0,5.0,0.432963997125626,48.0792007446289,0.0,0.0,13.0,25.0,12.0,0.657999992370605,1.35000002384186
+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%29,1.36000001430511,2.0,10.0,3.0,0.40538689494133,55.1216011047363,6.0,6.0,4.0,26.0,13.0,0.636699974536896,2.23000001907349
+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%29,1.42700004577637,0.0,13.0,3.0,0.0935136377811432,83.5009002685547,6.0,6.0,2.0,39.0,22.0,0.30579999089241,2.23000001907349
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,2.89299988746643,11.0,3.0,10.0,10.5449571609497,43.9956016540527,0.0,0.0,14.0,37.0,13.0,-3.24729990959167,2.33999991416931
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,3.12299990653992,0.0,15.0,3.0,2.83652973175049,74.1860961914062,12.0,12.0,3.0,32.0,18.0,1.68420004844666,2.67000007629395
+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%29,0.672999978065491,0.0,14.0,2.0,0.664388000965118,8.68859958648682,10.0,10.0,2.0,17.0,15.0,-0.815100014209747,1.24000000953674
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.167999997735023,0.0,8.0,0.0,0.980099976062775,38.0554008483887,6.0,6.0,0.0,16.0,8.0,-0.990000009536743,1.89999997615814
+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%2C1-5H3,4.98299980163574,7.0,6.0,9.0,3.83611392974854,114.469596862793,12.0,12.0,14.0,57.0,27.0,1.95860004425049,3.66000008583069
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.92900002002716,3.0,6.0,4.0,0.823556244373322,36.1146011352539,0.0,0.0,10.0,21.0,9.0,0.90750002861023,1.46000003814697
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.057000041008,0.0,7.0,1.0,0.120062246918678,7.91300010681152,5.0,5.0,2.0,11.0,7.0,-0.346500009298325,1.78999996185303
+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,-0.565999984741211,3.0,7.0,8.0,1.50013506412506,81.6709976196289,6.0,6.0,7.0,37.0,19.0,1.22479999065399,2.23000001907349
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.122000001370907,0.0,3.0,0.0,0.123763240873814,26.6289005279541,0.0,0.0,0.0,12.0,6.0,0.351799994707108,1.46000003814697
+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%29,2.15599989891052,0.0,27.0,4.0,1.58030045032501,113.709701538086,16.0,17.0,3.0,48.0,32.0,1.25709998607635,2.33999991416931
+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%29,1.2849999666214,0.0,3.0,2.0,5.96531772613525,71.7750015258789,0.0,0.0,3.0,23.0,20.0,2.4423999786377,1.35000002384186
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,2.33899998664856,6.0,6.0,7.0,0.586909234523773,39.3918991088867,0.0,0.0,12.0,27.0,11.0,-0.766099989414215,1.67999994754791
+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,-3.08800005912781,5.0,6.0,7.0,2.28040194511414,47.9440994262695,0.0,0.0,15.0,29.0,14.0,-1.51010000705719,1.35000002384186
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,1.06299996376038,0.0,12.0,1.0,1.03103721141815,36.029598236084,6.0,6.0,1.0,29.0,16.0,1.01540005207062,2.45000004768372
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.67700004577637,0.0,11.0,0.0,0.564151227474213,52.7025985717773,10.0,11.0,0.0,20.0,12.0,0.75110000371933,2.45000004768372
+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,2.58500003814697,0.0,17.0,2.0,0.03515625,7.40290021896362,5.0,5.0,3.0,24.0,19.0,-0.1875,2.00999999046326
+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%2C1-5H3,4.80000019073486,7.0,7.0,14.0,6.75272178649902,47.8146018981934,6.0,6.0,8.0,100.0,48.0,-2.59859991073608,5.19999980926514
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-3.41100001335144,6.0,6.0,8.0,3.62902498245239,57.6123008728027,0.0,0.0,18.0,33.0,17.0,-1.90499997138977,1.24000000953674
+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%2C1-2H3,3.28099989891052,4.0,8.0,13.0,1.62766563892365,93.1712036132812,6.0,6.0,12.0,54.0,25.0,-1.27579998970032,3.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.46000000834465,0.0,3.0,1.0,0.444355547428131,23.9046993255615,0.0,0.0,2.0,15.0,7.0,-0.666599988937378,1.57000005245209
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.564999997615814,0.0,4.0,1.0,0.673548519611359,25.5237998962402,0.0,0.0,2.0,16.0,8.0,-0.820699989795685,1.46000003814697
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,4.59000015258789,0.0,3.0,1.0,8.82446479797363,47.1974983215332,0.0,0.0,2.0,39.0,15.0,-2.97059988975525,2.45000004768372
+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,-0.587999999523163,3.0,6.0,5.0,1.76305282115936,80.2148971557617,6.0,6.0,4.0,42.0,24.0,-1.32780003547668,1.89999997615814
+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%29,2.30399990081787,0.0,14.0,4.0,0.0957283601164818,23.0333995819092,5.0,5.0,6.0,20.0,14.0,-0.309399992227554,1.24000000953674
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,1.36800003051758,0.0,9.0,3.0,0.23444963991642,73.8518981933594,6.0,6.0,1.0,35.0,19.0,0.484200000762939,2.33999991416931
+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%29,1.70799994468689,2.0,20.0,4.0,0.118404813110828,32.3064994812012,11.0,11.0,4.0,32.0,23.0,-0.344099998474121,1.46000003814697
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.55599999427795,0.0,14.0,1.0,0.576992154121399,76.0034027099609,12.0,12.0,0.0,26.0,17.0,0.759599983692169,2.33999991416931
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,3.21700000762939,0.0,9.0,1.0,0.354501157999039,8.38790035247803,6.0,6.0,2.0,17.0,10.0,0.595399975776672,1.89999997615814
+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%2918,6.35799980163574,0.0,0.0,0.0,34.2224998474121,92.3588027954102,0.0,0.0,0.0,22.0,26.0,5.84999990463257,1.24000000953674
+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%29,0.381000012159348,2.0,9.0,2.0,0.0762312114238739,63.1978988647461,6.0,6.0,2.0,31.0,18.0,0.276100009679794,2.23000001907349
+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%29,0.989000022411346,0.0,15.0,3.0,0.391876012086868,20.8824996948242,10.0,10.0,2.0,21.0,16.0,-0.625999987125397,1.35000002384186
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.955999970436096,3.0,5.0,3.0,0.743733763694763,26.3542995452881,0.0,0.0,7.0,15.0,6.0,0.862399995326996,1.78999996185303
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,1.59300005435944,2.0,0.0,4.0,2.72415018081665,38.6747016906738,0.0,0.0,8.0,19.0,7.0,1.65050005912781,1.67999994754791
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,-1.692999958992,2.0,3.0,5.0,0.976144015789032,32.6351013183594,0.0,0.0,9.0,19.0,8.0,-0.987999975681305,1.35000002384186
+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%29,1.73099994659424,20.0,3.0,31.0,21.2023410797119,161.808502197266,0.0,0.0,50.0,109.0,49.0,-4.60459995269775,3.44000005722046
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,-1.04100000858307,3.0,3.0,6.0,0.117306247353554,41.4679985046387,0.0,0.0,11.0,23.0,10.0,-0.342500001192093,1.57000005245209
+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%2C1-3H3,3.77500009536743,2.0,3.0,2.0,0.3070268034935,91.5783004760742,0.0,0.0,4.0,54.0,27.0,0.554099977016449,3.44000005722046
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.15999984741211,0.0,14.0,0.0,7.12356090545654,25.7005996704102,12.0,12.0,0.0,22.0,20.0,2.66899991035461,2.11999988555908
+InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.49000000953674,0.0,17.0,0.0,0.250100016593933,32.1123008728027,12.0,12.0,0.0,26.0,21.0,0.500100016593933,2.45000004768372
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.27700001001358,0.0,7.0,0.0,0.143413692712784,32.684398651123,6.0,6.0,0.0,12.0,8.0,-0.378699988126755,1.46000003814697
+InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,-1.57200002670288,2.0,6.0,6.0,1.15498006343842,65.4400024414062,0.0,0.0,9.0,36.0,20.0,-1.07469999790192,1.24000000953674
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.5110000371933,6.0,6.0,2.0,1.15777599811554,32.5885009765625,0.0,0.0,7.0,15.0,6.0,1.07599997520447,2.00999999046326
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,-0.0560000017285347,2.0,5.0,2.0,0.13972644507885,25.3031997680664,0.0,0.0,7.0,12.0,6.0,0.373800009489059,1.35000002384186
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.148000001907349,2.0,3.0,2.0,0.116417437791824,24.3442993164062,0.0,0.0,6.0,14.0,5.0,0.341199994087219,1.46000003814697
+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%29,2.25799989700317,3.0,7.0,4.0,3.99240350723267,73.4293975830078,6.0,6.0,7.0,32.0,19.0,1.99810004234314,2.33999991416931
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1.21399998664856,0.0,14.0,0.0,0.0293094404041767,63.2957000732422,13.0,15.0,0.0,23.0,16.0,0.171200007200241,2.55999994277954
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0769999995827675,0.0,4.0,1.0,0.12482088804245,16.7791996002197,0.0,0.0,6.0,12.0,5.0,-0.353300005197525,1.24000000953674
+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%2C1-4H3,2.3840000629425,3.0,7.0,9.0,6.18367671966553,90.7237014770508,6.0,6.0,11.0,44.0,21.0,2.4867000579834,2.45000004768372
+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%2C1-3H3,0.94599997997284,2.0,6.0,6.0,1.20231223106384,89.5445022583008,12.0,12.0,8.0,42.0,21.0,1.09650003910065,3.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,-0.623000025749207,3.0,6.0,5.0,0.0483999997377396,42.4575004577637,0.0,0.0,12.0,23.0,11.0,0.219999998807907,1.46000003814697
+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%2B1,0.681999981403351,2.0,6.0,4.0,0.0541958399116993,64.4306030273438,6.0,6.0,4.0,32.0,18.0,0.232800006866455,2.00999999046326
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,1.98599994182587,2.0,2.0,0.0,0.94322943687439,20.1837997436523,0.0,0.0,4.0,4.0,3.0,0.971199989318848,1.46000003814697
+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%2B1,2.68099999427795,2.0,21.0,11.0,3.29640340805054,202.962997436523,24.0,24.0,4.0,84.0,51.0,1.81560003757477,4.42999982833862
+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,-1.82099997997284,0.0,35.0,5.0,0.59861171245575,133.305099487305,16.0,17.0,3.0,49.0,38.0,-0.773699998855591,2.00999999046326
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.834999978542328,2.0,5.0,5.0,0.0070728100836277,55.7243003845215,0.0,0.0,4.0,29.0,14.0,0.0841000005602837,1.46000003814697
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,2.47099995613098,3.0,8.0,2.0,1.08201599121094,50.7649993896484,6.0,6.0,3.0,22.0,13.0,1.04019999504089,2.33999991416931
+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,-0.857999980449677,2.0,14.0,5.0,0.0130188101902604,29.1236000061035,5.0,5.0,3.0,31.0,20.0,-0.114100001752377,1.57000005245209
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.716000020503998,0.0,7.0,0.0,0.426539599895477,38.7876014709473,6.0,6.0,0.0,17.0,8.0,0.65310001373291,2.11999988555908
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,-0.569999992847443,0.0,3.0,1.0,0.790854513645172,26.9556007385254,0.0,0.0,2.0,16.0,8.0,-0.889299988746643,1.46000003814697
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,-1.90499997138977,3.0,3.0,6.0,2.2782883644104,43.181999206543,0.0,0.0,12.0,26.0,11.0,-1.50940001010895,1.46000003814697
+InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,2.59800004959106,2.0,15.0,1.0,3.8498363494873,74.8607025146484,12.0,12.0,4.0,30.0,19.0,1.9621000289917,2.89000010490417
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,1.92400002479553,0.0,14.0,0.0,0.0748022496700287,66.6917037963867,10.0,11.0,0.0,28.0,18.0,0.273499995470047,2.33999991416931
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.93799996376038,2.0,6.0,1.0,2.2943160533905,40.0862007141113,6.0,6.0,2.0,18.0,8.0,1.51470005512238,2.33999991416931
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.07299995422363,0.0,8.0,1.0,1.90357208251953,36.0083999633789,6.0,6.0,1.0,16.0,9.0,1.37969994544983,2.00999999046326
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,1.9559999704361,4.0,4.0,1.0,2.00222492218018,20.2943992614746,0.0,0.0,4.0,10.0,3.0,1.41499996185303,1.89999997615814
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,3.98399996757507,2.0,4.0,2.0,1.76757025718689,93.5656967163086,0.0,0.0,4.0,53.0,28.0,1.32949995994568,3.54999995231628
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.82599997520447,0.0,14.0,2.0,0.86694723367691,70.4521026611328,12.0,12.0,0.0,25.0,16.0,0.931100010871887,2.45000004768372
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.81800007820129,2.0,0.0,1.0,5.27942514419556,21.816499710083,0.0,0.0,7.0,8.0,6.0,2.29769992828369,1.12999999523163
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,2.99499988555908,2.0,15.0,3.0,6.23550844192505,74.8359985351562,12.0,12.0,7.0,30.0,22.0,2.49710011482239,2.55999994277954
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.58299994468689,4.0,14.0,10.0,0.135497614741325,95.7761993408203,12.0,12.0,10.0,47.0,28.0,0.368099987506866,2.67000007629395
+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%2C1-3H3,0.847000002861023,3.0,8.0,2.0,0.0433888882398605,51.972900390625,6.0,6.0,4.0,23.0,14.0,0.208299994468689,2.23000001907349
+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%2C7H2,0.523000001907349,0.0,6.0,2.0,2.23084092140198,51.6682014465332,6.0,6.0,2.0,27.0,15.0,-1.49360001087189,2.11999988555908
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.11899995803833,0.0,11.0,1.0,1.57954621315002,9.67249965667725,6.0,6.0,2.0,17.0,11.0,-1.25680005550385,1.57000005245209
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.386000007390976,0.0,28.0,6.0,1.55975115299225,108.446899414062,12.0,12.0,4.0,42.0,30.0,-1.24890005588531,2.33999991416931
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.5,0.0,9.0,2.0,1.14639854431152,48.8911018371582,6.0,6.0,5.0,22.0,11.0,1.07070004940033,2.00999999046326
+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,0.0280000008642673,0.0,11.0,1.0,8.56674385070801,26.5088005065918,12.0,12.0,0.0,34.0,24.0,-2.92689990997314,2.33999991416931
+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%2920,3.7260000705719,0.0,2.0,0.0,20.239200592041,83.1997985839844,0.0,0.0,0.0,21.0,25.0,4.4987998008728,1.35000002384186
+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%2C1H3,6.9210000038147,0.0,22.0,3.0,0.0277888905256987,33.880500793457,12.0,12.0,2.0,36.0,25.0,0.166700005531311,2.67000007629395
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,2.58999991416931,5.0,7.0,6.0,4.6470422744751,73.7997970581055,6.0,6.0,10.0,40.0,18.0,2.15569996833801,2.77999997138977
+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%2C15H2,0.298000007867813,0.0,17.0,0.0,0.0900600105524063,71.2730026245117,12.0,12.0,0.0,26.0,19.0,0.30009999871254,2.67000007629395
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.25799989700317,0.0,6.0,0.0,7.52185487747192,43.8017997741699,6.0,6.0,0.0,21.0,9.0,2.74259996414185,2.45000004768372
+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%29,0.168999999761581,3.0,6.0,6.0,0.175142243504524,48.5611991882324,0.0,0.0,13.0,25.0,12.0,0.418500006198883,1.35000002384186
+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,-0.216000005602837,2.0,17.0,3.0,0.00204304000362754,77.581901550293,10.0,11.0,5.0,32.0,20.0,0.0452000014483929,2.00999999046326
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.73599994182587,2.0,0.0,0.0,1.54132223129272,18.589599609375,0.0,0.0,3.0,8.0,2.0,1.24150002002716,1.57000005245209
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,1.69500005245209,3.0,13.0,6.0,0.678481698036194,67.0721969604492,6.0,6.0,7.0,31.0,17.0,0.82370001077652,2.00999999046326
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.757000029087067,0.0,3.0,0.0,0.233965694904327,18.8031997680664,0.0,0.0,0.0,11.0,5.0,-0.483700007200241,1.78999996185303
+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%29,1.74300003051758,2.0,12.0,2.0,6.59513759613037,66.0325012207031,6.0,6.0,2.0,31.0,21.0,-2.56809997558594,2.23000001907349
+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%29,1.38499999046326,0.0,8.0,2.0,0.306251555681229,57.1469993591309,6.0,6.0,2.0,31.0,17.0,-0.553399980068207,2.11999988555908
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.122000001370907,0.0,3.0,0.0,0.123763240873814,26.6289005279541,0.0,0.0,0.0,12.0,6.0,0.351799994707108,1.46000003814697
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,-0.5,3.0,6.0,5.0,0.161684408783913,32.0351982116699,0.0,0.0,10.0,19.0,9.0,-0.402099996805191,1.24000000953674
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,4.05600023269653,4.0,4.0,1.0,13.7767171859741,50.2621994018555,0.0,0.0,10.0,13.0,9.0,3.71169996261597,1.46000003814697
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.54799997806549,0.0,11.0,1.0,1.57954621315002,9.67249965667725,6.0,6.0,2.0,17.0,11.0,-1.25680005550385,1.57000005245209
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,-0.479000002145767,0.0,5.0,1.0,0.015227559953928,21.0093994140625,0.0,0.0,6.0,9.0,5.0,0.123400002717972,1.24000000953674
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.06099998950958,0.0,3.0,1.0,0.273947566747665,34.2011985778809,0.0,0.0,7.0,17.0,6.0,0.523400008678436,1.57000005245209
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,2.60400009155273,2.0,10.0,4.0,0.778100430965424,37.657600402832,6.0,6.0,4.0,37.0,24.0,-0.882099986076355,2.11999988555908
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,3.35999989509583,4.0,5.0,12.0,2.68304395675659,60.3110008239746,0.0,0.0,17.0,44.0,16.0,-1.63800001144409,2.23000001907349
+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%2C1H3,3.28399991989136,4.0,2.0,7.0,3.48568892478943,39.4682006835938,0.0,0.0,10.0,30.0,9.0,-1.86699998378754,2.11999988555908
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,2.40000009536743,2.0,0.0,1.0,3.43731594085693,16.7623996734619,0.0,0.0,6.0,8.0,5.0,1.85399997234344,1.24000000953674
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.89400005340576,0.0,9.0,1.0,0.00217155995778739,2.88579988479614,6.0,6.0,3.0,14.0,9.0,-0.0465999990701675,1.78999996185303
+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%2C1-3H3,0.814999997615814,3.0,8.0,4.0,0.0382984913885593,66.4218978881836,6.0,6.0,8.0,35.0,16.0,0.195700004696846,2.33999991416931
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.790000021457672,0.0,3.0,1.0,0.0304502490907907,27.300199508667,0.0,0.0,2.0,14.0,9.0,0.174500003457069,1.12999999523163
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,-0.446000009775162,0.0,3.0,1.0,0.0490622483193874,29.125,0.0,0.0,2.0,16.0,8.0,-0.221499994397163,1.46000003814697
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.067999958992,0.0,7.0,0.0,0.764050781726837,39.8465003967285,6.0,6.0,0.0,17.0,10.0,0.874100029468536,2.23000001907349
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.28699994087219,3.0,3.0,5.0,0.31809601187706,35.7020988464355,0.0,0.0,9.0,23.0,8.0,-0.564000010490417,1.78999996185303
+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%2C1-4H3,2.9760000705719,0.0,7.0,4.0,5.82643032073975,91.3106002807617,12.0,12.0,3.0,41.0,20.0,2.41380000114441,3.10999989509583
+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%2C6H2,0.300999999046326,0.0,6.0,2.0,2.7862286567688,47.7510986328125,0.0,0.0,2.0,26.0,15.0,-1.66919994354248,1.89999997615814
+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%29,1.51699995994568,0.0,16.0,3.0,0.0573123581707478,22.1271991729736,10.0,10.0,3.0,21.0,17.0,0.239399999380112,1.46000003814697
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.426999986171722,0.0,0.0,1.0,0.237558767199516,17.6518993377686,0.0,0.0,4.0,9.0,3.0,0.487399995326996,1.46000003814697
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,-0.981000006198883,3.0,3.0,5.0,1.05103504657745,39.3218994140625,0.0,0.0,11.0,21.0,10.0,-1.02520000934601,1.57000005245209
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.570999979972839,2.0,3.0,1.0,0.931611061096191,22.619499206543,0.0,0.0,6.0,8.0,5.0,0.965200006961823,1.24000000953674
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,2.64800000190735,3.0,8.0,2.0,0.0265038404613733,49.5388984680176,6.0,6.0,3.0,24.0,13.0,-0.162799999117851,2.33999991416931
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0719999969005585,0.0,9.0,1.0,2.21592998504639,44.6988983154297,6.0,6.0,2.0,20.0,10.0,-1.48860001564026,1.89999997615814
+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%2C16-17H2,1.65600001811981,0.0,7.0,2.0,1.47816967964172,80.6044006347656,12.0,12.0,0.0,29.0,18.0,1.21580004692078,2.45000004768372
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.20099997520447,4.0,6.0,5.0,0.0361380092799664,33.5686988830566,0.0,0.0,10.0,21.0,9.0,-0.190099999308586,1.46000003814697
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,-0.848999977111816,3.0,4.0,3.0,2.32349038124084,27.6005001068115,0.0,0.0,7.0,17.0,6.0,-1.5242999792099,1.57000005245209
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.39499998092651,3.0,7.0,5.0,4.10832357406616,66.6689987182617,6.0,6.0,9.0,31.0,16.0,2.02690005302429,2.33999991416931
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,3.56299996376038,5.0,3.0,9.0,2.94465589523315,47.3484992980957,0.0,0.0,13.0,35.0,12.0,-1.71599996089935,2.23000001907349
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.409000009298325,0.0,8.0,0.0,0.386013686656952,42.771598815918,6.0,6.0,0.0,16.0,9.0,-0.621299982070923,1.78999996185303
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.47500002384186,0.0,8.0,0.0,0.523596942424774,38.4487991333008,6.0,6.0,0.0,17.0,9.0,0.723599970340729,2.00999999046326
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,-0.741999983787537,0.0,4.0,2.0,0.060565210878849,15.5367002487183,0.0,0.0,6.0,12.0,5.0,0.24609999358654,1.24000000953674
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.82200002670288,0.0,16.0,1.0,1.22965919971466,70.9686965942383,12.0,12.0,0.0,29.0,19.0,1.10889995098114,2.45000004768372
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,-0.368999987840652,3.0,3.0,5.0,0.0282912403345108,35.505500793457,0.0,0.0,9.0,19.0,8.0,0.168200001120567,1.57000005245209
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.270000010728836,0.0,0.0,0.0,0.0200505591928959,15.6279001235962,0.0,0.0,0.0,10.0,4.0,-0.141599997878075,1.67999994754791
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,-2.04999995231628,3.0,1.0,6.0,5.20615482330322,36.5236015319824,0.0,0.0,12.0,24.0,11.0,-2.28169989585876,1.46000003814697
+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%2C1H3,1.88900005817413,0.0,40.0,7.0,0.0553660914301872,156.334106445312,26.0,28.0,3.0,62.0,46.0,-0.235300004482269,2.77999997138977
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.90200001001358,0.0,8.0,0.0,1.01203596591949,26.2705993652344,6.0,6.0,0.0,12.0,8.0,-1.00600004196167,1.46000003814697
+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%29,0.550999999046326,2.0,5.0,2.0,0.391500502824783,27.4659996032715,0.0,0.0,7.0,15.0,6.0,-0.625699996948242,1.57000005245209
+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%2C1H3,3.43700003623962,3.0,7.0,8.0,7.92478799819946,98.2973022460938,12.0,12.0,9.0,43.0,22.0,2.8150999546051,3.10999989509583
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.79999995231628,0.0,14.0,2.0,3.66033434867859,60.5670013427734,12.0,12.0,2.0,24.0,15.0,1.9132000207901,2.55999994277954
+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,4.84800004959106,0.0,12.0,1.0,21.4165325164795,87.7686004638672,12.0,12.0,0.0,22.0,19.0,4.62779998779297,2.11999988555908
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,1.94000005722046,4.0,2.0,2.0,3.91881608963013,30.9741992950439,0.0,0.0,6.0,12.0,5.0,1.97959995269775,1.67999994754791
+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%29,1.24699997901917,0.0,7.0,0.0,0.0387302413582802,65.9133987426758,6.0,6.0,0.0,33.0,18.0,-0.196799993515015,2.55999994277954
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,1.6710000038147,0.0,9.0,0.0,0.0157251600176096,26.099100112915,0.0,0.0,0.0,15.0,9.0,0.125400006771088,1.12999999523163
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,1.72500002384186,2.0,2.0,0.0,1.17939603328705,17.5953998565674,0.0,0.0,3.0,6.0,2.0,1.08599996566772,1.57000005245209
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.54900002479553,2.0,2.0,0.0,1.00400400161743,14.7774000167847,0.0,0.0,3.0,6.0,2.0,1.00199997425079,1.57000005245209
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.08200001716614,0.0,6.0,0.0,1.96953153610229,30.9557991027832,6.0,6.0,0.0,12.0,6.0,1.40339994430542,2.11999988555908
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.354999989271164,0.0,3.0,0.0,0.696724116802216,24.6285991668701,0.0,0.0,0.0,15.0,7.0,0.834699988365173,1.78999996185303
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,-1.23300004005432,3.0,3.0,5.0,0.99740171432495,37.2195014953613,0.0,0.0,10.0,22.0,9.0,-0.998700022697449,1.46000003814697
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,3.75,0.0,19.0,1.0,0.500839293003082,46.9622001647949,12.0,12.0,2.0,43.0,27.0,0.70770001411438,3.22000002861023
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.32600000500679,2.0,3.0,0.0,0.00514088990166783,13.9007997512817,0.0,0.0,4.0,9.0,3.0,-0.0716999992728233,1.46000003814697
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.27799987792969,0.0,6.0,0.0,13.0725631713867,59.2529983520508,6.0,6.0,0.0,12.0,12.0,3.61560010910034,1.46000003814697
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.97000002861023,0.0,6.0,0.0,4.58302450180054,40.3881988525391,6.0,6.0,0.0,12.0,8.0,2.14079999923706,1.89999997615814
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,2.63299989700317,3.0,6.0,5.0,6.43586158752441,100.894401550293,12.0,12.0,8.0,38.0,23.0,2.53690004348755,2.77999997138977
+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%2C1-6H3,6.89799976348877,9.0,10.0,7.0,17.3388957977295,105.91429901123,0.0,0.0,15.0,56.0,24.0,4.16400003433228,3.66000008583069
+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%2C1-2H3,4.05200004577637,6.0,16.0,4.0,3.9196081161499,91.2618026733398,12.0,12.0,6.0,40.0,21.0,1.97979998588562,3.22000002861023
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.917999982833862,0.0,5.0,1.0,2.0200936794281,41.2304000854492,0.0,0.0,2.0,14.0,11.0,1.4213000535965,1.35000002384186
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.777999997138977,0.0,11.0,3.0,1.15089988708496,49.0309982299805,6.0,6.0,6.0,20.0,12.0,1.07280004024506,1.89999997615814
+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%2C1-2H3,1.18599998950958,0.0,14.0,1.0,0.837225019931793,75.1350021362305,12.0,12.0,0.0,32.0,17.0,0.915000021457672,2.77999997138977
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,2.51799988746643,0.0,14.0,2.0,0.46009087562561,15.9699001312256,11.0,11.0,2.0,25.0,17.0,0.678300023078918,1.89999997615814
+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%2C1-6H3,0.513999998569489,5.0,5.0,10.0,0.19412836432457,106.569602966309,0.0,0.0,14.0,62.0,30.0,0.440600007772446,2.89000010490417
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,2.74499988555908,3.0,3.0,6.0,10.0267219543457,62.7835998535156,0.0,0.0,12.0,26.0,11.0,3.16650009155273,1.89999997615814
+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,-0.542999982833862,4.0,8.0,6.0,0.987837195396423,58.0390014648438,6.0,6.0,9.0,28.0,15.0,-0.993900001049042,2.00999999046326
+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%2C8-9H2,1.02499997615814,0.0,14.0,5.0,0.19412836432457,57.0368995666504,5.0,5.0,2.0,39.0,25.0,-0.440600007772446,1.78999996185303
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,2.93700003623962,2.0,8.0,1.0,3.66837406158447,39.8829002380371,6.0,6.0,2.0,16.0,8.0,1.91530001163483,2.33999991416931
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,1.17799997329712,2.0,3.0,3.0,1.06915605068207,37.1855010986328,0.0,0.0,8.0,20.0,7.0,1.03400003910065,1.67999994754791
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.273999989032745,2.0,6.0,3.0,0.456570476293564,27.1250991821289,0.0,0.0,8.0,15.0,7.0,0.675700008869171,1.24000000953674
+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,-0.702000021934509,0.0,9.0,3.0,3.73803567886353,86.4630966186523,12.0,12.0,2.0,35.0,22.0,-1.93340003490448,2.33999991416931
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,-0.625999987125397,3.0,3.0,4.0,0.542579531669617,29.2544002532959,0.0,0.0,8.0,18.0,7.0,-0.736599981784821,1.46000003814697
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,-1.04700005054474,0.0,5.0,3.0,0.297570258378983,44.0197982788086,0.0,0.0,6.0,26.0,12.0,-0.545499980449677,1.46000003814697
+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%29,2.51999998092651,0.0,17.0,4.0,0.0327610000967979,25.4272003173828,10.0,10.0,4.0,23.0,18.0,-0.180999994277954,1.35000002384186
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.57599997520447,2.0,11.0,4.0,0.401829212903976,52.198299407959,6.0,6.0,4.0,25.0,13.0,0.633899986743927,2.00999999046326
+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%2C1-3H3,2.48300004005432,4.0,6.0,5.0,2.86320233345032,114.62629699707,0.0,0.0,4.0,68.0,36.0,-1.69210004806519,3.66000008583069
+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%29,4.16200017929077,3.0,7.0,4.0,3.5062563419342,96.1939010620117,12.0,12.0,7.0,45.0,25.0,1.87249994277954,3.32999992370605
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.731000006198883,0.0,7.0,2.0,0.0121881598606706,75.4600982666016,12.0,12.0,0.0,27.0,16.0,0.110399998724461,2.45000004768372
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.847000002861023,3.0,8.0,2.0,0.0433888882398605,51.972900390625,6.0,6.0,4.0,23.0,14.0,0.208299994468689,2.23000001907349
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-0.0410000011324883,0.0,6.0,0.0,0.079185962677002,27.3862991333008,6.0,6.0,0.0,11.0,6.0,-0.281399995088577,1.89999997615814
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,3.00600004196167,0.0,9.0,1.0,0.354501157999039,8.38790035247803,6.0,6.0,2.0,17.0,10.0,0.595399975776672,1.89999997615814
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,3.08800005912781,0.0,0.0,0.0,4.96665811538696,29.7896995544434,0.0,0.0,3.0,5.0,3.0,2.228600025177,1.24000000953674
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,-0.78600001335144,0.0,4.0,0.0,0.432437747716904,22.3278007507324,0.0,0.0,0.0,13.0,7.0,-0.657599985599518,1.35000002384186
+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%29,0.888000011444092,3.0,13.0,2.0,0.0411684103310108,50.4095001220703,6.0,6.0,5.0,21.0,13.0,0.202900007367134,2.00999999046326
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,-0.377999991178513,0.0,10.0,1.0,0.217622250318527,45.7070999145508,6.0,6.0,3.0,20.0,11.0,0.466500014066696,1.78999996185303
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.54799997806549,0.0,15.0,3.0,1.04591524600983,64.6376037597656,12.0,12.0,2.0,25.0,16.0,1.02269995212555,2.45000004768372
+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%29,0.00999999977648258,0.0,3.0,3.0,0.424321949481964,50.8755989074707,0.0,0.0,4.0,29.0,14.0,-0.651400029659271,1.46000003814697
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,2.41599988937378,2.0,0.0,1.0,3.24288058280945,26.6226005554199,0.0,0.0,4.0,8.0,3.0,1.80079996585846,1.46000003814697
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,2.37899994850159,3.0,0.0,2.0,4.8651123046875,29.6690998077393,0.0,0.0,6.0,11.0,5.0,2.2056999206543,1.46000003814697
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.903999984264374,0.0,7.0,3.0,0.385889440774918,46.3440017700195,6.0,6.0,2.0,21.0,12.0,0.621200025081635,2.23000001907349
+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%29,0.88400000333786,3.0,7.0,2.0,0.132860243320465,45.2159996032715,6.0,6.0,3.0,21.0,11.0,0.364499986171722,1.78999996185303
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.955999970436096,0.0,8.0,1.0,0.023870250210166,45.4310989379883,6.0,6.0,2.0,21.0,10.0,0.154499992728233,2.11999988555908
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,1.25399994850159,3.0,9.0,6.0,0.118129692971706,33.7650985717773,0.0,0.0,12.0,21.0,11.0,-0.343699991703033,1.01999998092651
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.632000029087067,3.0,6.0,4.0,0.00958441011607647,30.6571006774902,0.0,0.0,9.0,18.0,8.0,0.097900003194809,1.35000002384186
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.361000001430511,0.0,10.0,1.0,0.223728999495506,60.1655006408691,6.0,6.0,0.0,28.0,15.0,0.47299998998642,2.33999991416931
+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%29,0.679000020027161,2.0,9.0,6.0,4.0699028968811,100.696998596191,6.0,6.0,8.0,47.0,25.0,2.01740002632141,2.33999991416931
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,2.65599989891052,0.0,19.0,2.0,2.37190794944763,84.2917022705078,12.0,12.0,2.0,31.0,21.0,1.54009997844696,2.89000010490417
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.11899995803833,2.0,6.0,1.0,0.560102581977844,41.5969009399414,6.0,6.0,3.0,19.0,9.0,0.748399972915649,2.23000001907349
+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%2C1H3,0.456000000238419,0.0,11.0,1.0,1.34281742572784,80.4264984130859,6.0,6.0,2.0,37.0,27.0,-1.15880000591278,2.67000007629395
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.41199994087219,0.0,0.0,0.0,3.31604099273682,24.172700881958,0.0,0.0,3.0,5.0,3.0,1.82099997997284,1.24000000953674
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,1.74699997901917,0.0,8.0,2.0,0.246214434504509,27.5818004608154,5.0,5.0,2.0,24.0,17.0,-0.496199995279312,1.24000000953674
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,-0.214000001549721,0.0,4.0,2.0,0.0145443603396416,26.142599105835,0.0,0.0,7.0,16.0,6.0,-0.120600000023842,1.35000002384186
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.07399988174438,0.0,0.0,0.0,2.6153359413147,21.364200592041,0.0,0.0,3.0,5.0,3.0,1.6172000169754,1.24000000953674
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,4.48899984359741,10.0,3.0,10.0,5.07420682907104,48.2574996948242,0.0,0.0,14.0,38.0,13.0,-2.2525999546051,2.33999991416931
+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,-0.252000004053116,0.0,10.0,4.0,1.79077923297882,81.9337005615234,0.0,0.0,5.0,42.0,27.0,-1.33819997310638,2.11999988555908
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.714999973773956,0.0,3.0,1.0,0.273738235235214,35.2994003295898,0.0,0.0,2.0,16.0,8.0,0.52319997549057,1.46000003814697
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.83400011062622,0.0,0.0,0.0,17.3339004516602,54.0810012817383,0.0,0.0,0.0,18.0,12.0,4.16340017318726,1.46000003814697
+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,-2.9300000667572,0.0,58.0,11.0,19.7260341644287,227.668395996094,24.0,24.0,3.0,88.0,65.0,-4.44140005111694,2.33999991416931
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,3.94099998474121,0.0,7.0,1.0,7.5531530380249,61.1803016662598,6.0,6.0,2.0,16.0,13.0,2.74830007553101,1.57000005245209
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.570999979972839,2.0,3.0,3.0,0.349990546703339,28.6380996704102,0.0,0.0,7.0,17.0,6.0,0.591600000858307,1.57000005245209
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,3.02600002288818,2.0,2.0,0.0,5.89906930923462,30.9454002380371,0.0,0.0,6.0,6.0,5.0,2.42880010604858,1.24000000953674
+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%29,1.63100004196167,0.0,51.0,10.0,6.46023893356323,215.361694335938,30.0,30.0,4.0,84.0,59.0,2.54169988632202,3.66000008583069
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.24000000953674,2.0,3.0,2.0,0.00504099996760488,38.7957992553711,0.0,0.0,4.0,26.0,12.0,-0.0710000023245811,1.89999997615814
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.10800004005432,0.0,7.0,0.0,1.20890021324158,43.0695991516113,6.0,6.0,0.0,20.0,9.0,1.09949994087219,2.23000001907349
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,-2.36500000953674,3.0,3.0,6.0,2.24610161781311,38.597599029541,0.0,0.0,11.0,23.0,10.0,-1.49870002269745,1.35000002384186
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.833999991416931,0.0,0.0,2.0,0.854330480098724,22.2912998199463,0.0,0.0,5.0,9.0,4.0,0.924300014972687,1.35000002384186
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.633000016212463,2.0,6.0,5.0,0.000207360004424118,38.9272994995117,0.0,0.0,11.0,22.0,10.0,0.0143999997526407,1.35000002384186
+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%2922,9.27099990844727,0.0,13.0,2.0,39.5150527954102,137.528106689453,12.0,12.0,0.0,23.0,24.0,6.28609991073608,1.57000005245209
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,-1.74500000476837,3.0,4.0,6.0,2.15854859352112,33.4347991943359,0.0,0.0,10.0,20.0,9.0,-1.46920001506805,1.46000003814697
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.20700001716614,2.0,7.0,4.0,1.06750226020813,42.2757987976074,0.0,0.0,11.0,18.0,10.0,1.03320002555847,1.12999999523163
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,-0.984000027179718,2.0,3.0,3.0,0.201241955161095,26.3428001403809,0.0,0.0,7.0,15.0,6.0,-0.448599994182587,1.35000002384186
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.09899997711182,3.0,2.0,1.0,2.30493116378784,25.2765998840332,0.0,0.0,5.0,9.0,4.0,1.51820003986359,1.57000005245209
+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%29,1.22800004482269,4.0,14.0,4.0,1.03917634487152,66.7221984863281,6.0,6.0,8.0,25.0,16.0,1.0194000005722,2.11999988555908
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.9549999833107,3.0,3.0,5.0,1.75403535366058,38.3759002685547,0.0,0.0,9.0,19.0,8.0,1.32439994812012,1.78999996185303
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,2.28099989891052,3.0,6.0,5.0,5.61168718338013,95.258399963379,12.0,12.0,8.0,38.0,23.0,2.36890006065369,2.77999997138977
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,-0.819000005722046,0.0,8.0,1.0,0.160240083932877,31.1375007629395,0.0,0.0,2.0,15.0,10.0,-0.400299996137619,1.24000000953674
+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%29,0.754000008106232,0.0,10.0,3.0,0.81396484375,56.3357009887695,6.0,6.0,6.0,24.0,13.0,0.902199983596802,2.00999999046326
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.51900005340576,0.0,0.0,0.0,1.15111446380615,16.4382991790771,0.0,0.0,3.0,5.0,2.0,1.07290005683899,1.35000002384186
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,4.00699996948242,4.0,3.0,9.0,0.909352958202362,42.5970993041992,0.0,0.0,17.0,29.0,16.0,0.953599989414215,1.35000002384186
+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%2C1-2H3,5.04400014877319,0.0,20.0,5.0,0.554727017879486,86.2967987060547,12.0,12.0,3.0,34.0,23.0,-0.744799971580505,2.55999994277954
+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,-1.72200000286102,0.0,4.0,2.0,3.01057195663452,51.6804008483887,0.0,0.0,1.0,33.0,18.0,-1.73510003089905,1.35000002384186
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.517000019550323,0.0,3.0,1.0,0.000712890003342181,45.269401550293,0.0,0.0,1.0,26.0,11.0,0.0266999993473291,1.78999996185303
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.08500003814697,4.0,2.0,2.0,0.155630245804787,20.899299621582,0.0,0.0,7.0,16.0,6.0,-0.394499987363815,1.57000005245209
+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%2C1H3,5.66400003433228,4.0,18.0,5.0,2.83383560180664,34.6782989501953,12.0,12.0,4.0,43.0,25.0,-1.68340003490448,3.10999989509583
+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,1.61300003528595,0.0,9.0,2.0,3.70793533325195,99.7927017211914,18.0,18.0,0.0,38.0,27.0,1.92560005187988,3.22000002861023
+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%29,1.76800000667572,0.0,15.0,4.0,0.0350812897086143,29.889799118042,10.0,10.0,4.0,27.0,18.0,0.187299996614456,1.57000005245209
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.321000009775162,0.0,3.0,0.0,0.00306916004046798,20.1375007629395,0.0,0.0,0.0,12.0,6.0,-0.0553999990224838,1.67999994754791
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,-0.0130000002682209,3.0,3.0,5.0,0.0223801601678133,38.8488998413086,0.0,0.0,10.0,20.0,9.0,0.149599999189377,1.67999994754791
+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%29,2.62199997901917,3.0,18.0,4.0,0.0269616395235062,23.6989002227783,10.0,10.0,5.0,26.0,19.0,-0.164199993014336,1.89999997615814
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.671000003814697,3.0,6.0,4.0,0.471282243728638,59.3485984802246,6.0,6.0,8.0,28.0,14.0,0.686500012874603,2.11999988555908
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.68199992179871,0.0,12.0,2.0,0.301181435585022,11.273699760437,6.0,6.0,2.0,19.0,13.0,0.548799991607666,1.57000005245209
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.535000026226044,0.0,7.0,0.0,0.0427248887717724,34.5055999755859,6.0,6.0,0.0,14.0,7.0,0.206699997186661,2.00999999046326
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.96399998664856,0.0,11.0,2.0,7.77684783935547,90.8908004760742,6.0,6.0,2.0,20.0,12.0,2.78870010375977,1.67999994754791
+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%2C5-8H2,0.569999992847443,0.0,8.0,6.0,0.0259210001677275,61.7322006225586,6.0,6.0,2.0,30.0,18.0,-0.160999998450279,2.33999991416931
+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%29,1.09899997711182,2.0,12.0,4.0,0.357603996992111,31.4605007171631,0.0,0.0,6.0,23.0,14.0,0.59799998998642,1.24000000953674
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,1.60500001907349,2.0,5.0,9.0,4.85673427581787,56.1287002563477,0.0,0.0,14.0,26.0,13.0,2.20379996299744,1.24000000953674
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.189999997615814,0.0,0.0,0.0,0.0171348098665476,11.0434999465942,0.0,0.0,0.0,7.0,3.0,-0.130899995565414,1.57000005245209
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,1.72099995613098,3.0,3.0,2.0,0.576384663581848,30.1049995422363,0.0,0.0,6.0,11.0,5.0,0.759199976921082,1.67999994754791
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,6.52899980545044,0.0,30.0,7.0,2.17710018157959,23.2910003662109,18.0,18.0,3.0,44.0,32.0,-1.47549998760223,2.11999988555908
\ 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 3bae5ba..8c87a7a 100644
--- a/cv/data/csv/RAT_electronic_cpsa.csv
+++ b/cv/data/csv/RAT_electronic_cpsa.csv
@@ -1,512 +1,512 @@
-SMILES,RPCS,RHSA,THSA,nHBAcc,FNSA-1,FPSA-1,FNSA-2,FPSA-2,PNSA-3,DPSA-1,RNCG,WNSA-3,bpol,RNCS,RPSA,RPCG
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.4998664855957,0.85373055934906,880.172668457031,4.0,0.467279702425003,0.532720327377319,-1.18890190124512,1.35540270805359,-66.1164703369141,67.4674758911133,0.140498638153076,-68.1642608642578,25.6525192260742,1.98461592197418,0.14626944065094,0.0862621292471886
-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,,,
-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%29,1.08336532115936,0.881903946399689,536.588806152344,5.0,0.476017147302628,0.523982882499695,-0.896725177764893,0.987083435058594,-31.3297424316406,29.1844387054443,0.156257629394531,-19.0623817443848,24.7861042022705,1.89126706123352,0.118096061050892,0.12481415271759
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,3.25998592376709,1.0,529.982238769531,0.0,0.684986531734467,0.315013498067856,-0.593551576137543,0.272964149713516,-40.994213104248,-196.079132080078,0.147448465228081,-21.7262058258057,7.56603479385376,9.45716094970703,0.0,0.141034826636314
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,11.213005065918,0.614061057567596,175.477157592773,2.0,0.243266001343727,0.756734013557434,-0.185615807771683,0.577400028705597,-26.521577835083,146.731185913086,0.515052974224091,-7.57893848419189,8.47524166107178,17.9097785949707,0.385938942432404,0.275024473667145
-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%29,0.818271040916443,0.766674995422363,408.942352294922,5.0,0.615073978900909,0.384926021099091,-1.04441845417023,0.653618633747101,-46.5606384277344,-122.760307312012,0.204258933663368,-24.8353176116943,16.7164840698242,5.97993993759155,0.233325019478798,0.218649342656136
-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,,,
-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%29,1.84159564971924,0.621568858623505,232.877365112305,5.0,0.426925182342529,0.573074817657471,-0.630644738674164,0.84653389453888,-37.9853591918945,54.7565116882324,0.234970092773438,-14.231616973877,16.7164840698242,3.96147537231445,0.378431111574173,0.251325368881226
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,3.85170459747314,0.956082880496979,302.63916015625,2.0,0.205295383930206,0.794704616069794,-0.124025568366051,0.480106711387634,-11.1501483917236,186.572006225586,0.519317388534546,-3.52947592735291,12.1168632507324,7.21931505203247,0.0439170934259892,0.202220171689987
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.46113848686218,0.882175326347351,320.409454345703,2.0,0.441343814134598,0.558656215667725,-0.364949345588684,0.461955517530441,-23.7503147125244,42.6083068847656,0.364190459251404,-8.62620544433594,6.75244903564453,7.75511074066162,0.117824696004391,0.150138646364212
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.6148099899292,1.0,398.778289794922,1.0,0.297908425331116,0.702091574668884,-0.19603431224823,0.462001144886017,-10.4904308319092,161.179458618164,0.251741081476212,-4.18335580825806,14.7364835739136,1.11215806007385,0.0,0.094676397740841
-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%2C3-4H2,3.15318202972412,0.792925357818604,460.811553955078,3.0,0.592510223388672,0.407489806413651,-0.84906256198883,0.583929777145386,-48.528736114502,-107.525299072266,0.194431900978088,-28.202657699585,17.6948623657227,5.8306713104248,0.207074642181396,0.188113421201706
-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%2C15-18H2,1.17804801464081,0.785888910293579,416.599578857422,6.0,0.322262227535248,0.677737772464752,-0.628493309020996,1.32176101207733,-36.1543922424316,188.437515258789,0.154761627316475,-19.1654376983643,12.3944835662842,2.97188520431519,0.214111104607582,0.101241655647755
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,7.57813119888306,0.74741542339325,293.042114257812,3.0,0.380470097064972,0.619529902935028,-0.460082590579987,0.749165117740631,-27.4808731079102,93.7291259765625,0.324988603591919,-10.7745342254639,19.4472770690918,8.91285991668701,0.252584606409073,0.173536017537117
-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%2C1H3,2.71159505844116,0.81425279378891,387.2265625,1.0,0.379408180713654,0.620591819286346,-0.432177633047104,0.706905961036682,-25.3091564178467,114.697448730469,0.264260560274124,-12.0360383987427,15.8296909332275,8.14295959472656,0.185747221112251,0.209171205759048
-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%2C1-4H3,0.240817368030548,0.913014471530914,738.208251953125,4.0,0.22378146648407,0.77621853351593,-0.463988482952118,1.6094114780426,-21.9925098419189,446.667205810547,0.150228843092918,-17.7818126678467,47.289867401123,0.0941236317157745,0.0869855433702469,0.141805157065392
-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%29,2.17981791496277,0.797045350074768,377.649017333984,4.0,0.370970487594604,0.629029512405396,-0.53510582447052,0.907342672348022,-33.8060035705566,122.27124786377,0.209673345088959,-16.0176620483398,16.2648983001709,11.4800491333008,0.202954649925232,0.0993306338787079
-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%29,0.0144065422937274,0.875843584537506,605.012634277344,4.0,0.209108829498291,0.790891170501709,-0.394810080528259,1.49325013160706,-26.766429901123,401.881896972656,0.184827923774719,-18.4896354675293,33.8073463439941,3.68984651565552,0.124156408011913,0.0763495489954948
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,17.1736640930176,0.776467084884644,171.505767822266,0.0,0.600084662437439,0.399915307760239,-0.217446371912956,0.144913107156754,-22.5078773498535,-44.2133369445801,0.623035907745361,-4.9715313911438,3.80941390991211,30.7616882324219,0.223532885313034,0.522070586681366
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.25594592094421,0.867815792560577,646.666564941406,1.0,0.428729951381683,0.571270048618317,-0.629957854747772,0.839400351047516,-41.641471862793,106.215995788574,0.256248772144318,-31.0297966003418,26.236967086792,5.50244617462158,0.1321841776371,0.14821857213974
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,305.882202148438,0.0,1.0,0.0,-0.662360489368439,0.0,-33.7673797607422,-305.882202148438,0.16666667163372,-10.3288412094116,2.51999998092651,8.5507173538208,0.0,0.5
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.95306122303009,0.72240161895752,244.59489440918,3.0,0.340463727712631,0.659536242485046,-0.314126223325729,0.608515977859497,-25.4155235290527,108.033409118652,0.359317004680634,-8.60533428192139,13.5080699920654,8.62636852264404,0.27759838104248,0.280604749917984
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,4.79258155822754,0.792805850505829,348.504669189453,2.0,0.360273271799088,0.639726758003235,-0.360210865736008,0.639615893363953,-32.1202201843262,122.843231201172,0.344647526741028,-14.1195297241211,15.8520698547363,17.7949047088623,0.20719413459301,0.219496220350266
-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%2C1-5H3,0.0,0.889497995376587,780.805969238281,7.0,0.354890823364258,0.645109176635742,-0.929256916046143,1.689173579216,-37.1911659240723,254.755187988281,0.14866216480732,-32.646598815918,41.6174163818359,3.74261713027954,0.110502026975155,0.113335512578487
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.0,0.851916491985321,459.032073974609,3.0,0.349094212055206,0.650905787944794,-0.412800639867783,0.769690036773682,-27.4821262359619,162.622985839844,0.23662705719471,-14.8079977035522,20.2941055297852,9.11095237731934,0.148083508014679,0.178123235702515
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.04905700683594,0.854179441928864,349.888702392578,0.0,0.34449765086174,0.655502319335938,-0.300473898649216,0.57173490524292,-14.9111576080322,127.39363861084,0.412481009960175,-6.10790348052979,10.9320697784424,9.6912670135498,0.145820572972298,0.249726191163063
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,3.49920439720154,0.915562927722931,297.9599609375,1.0,0.396349281072617,0.603650748729706,-0.213375255465508,0.324976325035095,-20.4291000366211,67.463996887207,0.489779651165009,-6.64842748641968,8.29924201965332,13.4587135314941,0.0844370573759079,0.155686259269714
-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%29,1.95831549167633,0.661907911300659,386.488098144531,8.0,0.353916198015213,0.646083772182465,-0.924621820449829,1.68792271614075,-56.5728149414062,170.596694946289,0.150420859456062,-33.0328750610352,28.9269332885742,5.53897285461426,0.338092118501663,0.0804756805300713
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,4.57958364486694,0.723054170608521,216.231979370117,3.0,0.417422145605087,0.58257782459259,-0.310901641845703,0.433911830186844,-25.6330051422119,49.3904113769531,0.402633428573608,-7.66564321517944,8.86482810974121,9.26496696472168,0.276945829391479,0.48702672123909
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,10.5420532226562,0.860766410827637,219.042373657227,1.0,0.460761904716492,0.539238095283508,-0.204775750637054,0.239652812480927,-20.132755279541,19.9701232910156,0.671462893486023,-5.12325572967529,7.74603509902954,23.7907848358154,0.139233574271202,0.421717315912247
-InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,2.66007590293884,0.963749468326569,500.347686767578,3.0,0.326529890298843,0.673470079898834,-0.342749089002609,0.706922292709351,-14.2045164108276,180.120178222656,0.287922322750092,-7.37452745437622,17.05810546875,5.41872835159302,0.0362505204975605,0.11823546141386
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,2.38111877441406,0.939623653888702,674.475219726562,3.0,0.394918888807297,0.605081140995026,-0.395291984081268,0.605652749538422,-25.8680171966553,150.857437133789,0.301293849945068,-18.5684299468994,21.9833126068115,0.403283804655075,0.0603763237595558,0.362270295619965
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.16718602180481,0.966171205043793,343.201263427734,2.0,0.341640889644623,0.658359110355377,-0.209513917565346,0.403743833303452,-11.7811126708984,112.503967285156,0.395191729068756,-4.1848611831665,10.5904493331909,4.7488579750061,0.0338287949562073,0.213298976421356
-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%2C1H3,0.455110102891922,0.771448135375977,504.656860351562,3.0,0.262048244476318,0.737951755523682,-0.533476889133453,1.50231945514679,-45.1217269897461,311.320953369141,0.192374989390373,-29.5172023773193,26.1133117675781,6.39355087280273,0.228551849722862,0.133995652198792
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,10.0402965545654,0.587421178817749,184.703002929688,0.0,0.400197744369507,0.599802255630493,-0.335679471492767,0.503104567527771,-26.8374080657959,62.7617073059082,0.429665774106979,-8.4384937286377,6.559241771698,15.0140552520752,0.412578821182251,0.259644895792007
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.42687904834747,0.818923056125641,413.183471679688,4.0,0.334784507751465,0.665215492248535,-0.50059312582016,0.994676649570465,-30.7891120910645,166.71728515625,0.201304972171783,-15.5344905853271,12.6648979187012,3.81822514533997,0.181076928973198,0.0829052925109863
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.99515962600708,0.515467405319214,155.502395629883,3.0,0.37023138999939,0.62976861000061,-0.331527352333069,0.563932538032532,-33.2747192382812,78.2952651977539,0.363919317722321,-10.0380706787109,7.38203477859497,15.4941930770874,0.484532564878464,0.307224780321121
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.08090615272522,1.0,322.386016845703,1.0,0.169756859540939,0.830243110656738,-0.0713197588920593,0.348809093236923,-6.92094564437866,212.931549072266,0.387785345315933,-2.23121619224548,12.55006980896,1.97587132453918,0.0,0.107013434171677
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,2.80930066108704,0.90335601568222,416.538177490234,4.0,0.389449208974838,0.610550761222839,-0.529093325138092,0.829474866390228,-33.4879608154297,101.950103759766,0.222920119762421,-15.4413261413574,30.232105255127,1.44746065139771,0.0966439843177795,0.242071062326431
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.554051101207733,0.408362358808517,137.332107543945,5.0,0.530622720718384,0.469377279281616,-0.747418284416199,0.661149919033051,-44.477897644043,-20.5968132019043,0.237448588013649,-14.9579019546509,8.04203510284424,5.09874868392944,0.591637670993805,0.195751592516899
-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,5.84365510940552,0.739184081554413,354.139709472656,2.0,0.481030464172363,0.518969535827637,-0.62432062625885,0.673561036586761,-35.1992645263672,18.1764278411865,0.277091830968857,-16.863805770874,10.6616563796997,6.41559505462646,0.260815918445587,0.167824178934097
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,1.0,,,,,,,,,8.47524166107178,,,
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,1.69375622272491,0.645265936851501,173.23876953125,3.0,0.430192351341248,0.569807648658752,-0.355644732713699,0.471066236495972,-25.7637271881104,37.4834289550781,0.404590845108032,-6.91695594787598,7.08403491973877,12.3979816436768,0.354734063148499,0.281978189945221
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.226463928818703,0.893603324890137,400.000152587891,4.0,0.148689195513725,0.851310789585114,-0.159594029188156,0.913745701313019,-12.9507846832275,314.511749267578,0.24514028429985,-5.79710912704468,34.0557250976562,9.69006824493408,0.106396667659283,0.25693279504776
-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%2C1-2H3,2.07604742050171,0.873271107673645,462.673736572266,2.0,0.253101170063019,0.746898829936981,-0.394198596477509,1.16327571868896,-23.9380168914795,261.622283935547,0.222817689180374,-12.682765007019,20.0033111572266,2.96339273452759,0.126728862524033,0.0797325149178505
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.953443944454193,272.369567871094,1.0,0.0980770736932755,0.901922941207886,-0.0477975197136402,0.439548999071121,-5.56589269638062,229.634002685547,0.77616161108017,-1.59000408649445,15.0344839096069,10.3226623535156,0.0465560518205166,0.123332180082798
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,4.55991983413696,1.0,259.706756591797,0.0,0.242912411689758,0.757087588310242,-0.0659163519740105,0.205442175269127,-4.34422779083252,133.534774780273,0.368415772914886,-1.12822532653809,8.74565601348877,8.95611667633057,0.0,0.196872562170029
-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%29,0.470519423484802,0.736871778964996,686.458923339844,5.0,0.405267298221588,0.594732701778412,-1.0196133852005,1.49629020690918,-62.6460380554199,176.503204345703,0.155744194984436,-58.3601303100586,34.7507972717285,5.14508485794067,0.263128221035004,0.103899396955967
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.428518325090408,0.679718017578125,244.627349853516,4.0,0.343033283948898,0.656966745853424,-0.428326725959778,0.820318102836609,-31.5795822143555,112.983192443848,0.315409749746323,-11.3653450012207,14.9632768630981,9.72805976867676,0.320282012224197,0.189249560236931
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.683705687522888,0.939465939998627,423.417907714844,0.0,0.232744336128235,0.767255663871765,-0.242732390761375,0.800181925296783,-14.8697748184204,240.904602050781,0.331758260726929,-6.70181703567505,19.1368980407715,4.47839879989624,0.0605340860784054,0.101118057966232
-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,0.855126440525055,1.0,514.6240234375,0.0,0.537754356861115,0.462245643138885,-0.414029181003571,0.355893313884735,-19.750846862793,-38.8586044311523,0.164554670453072,-10.1642608642578,11.0948629379272,8.07454681396484,0.0,0.17430254817009
-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%2C1H3,2.24455428123474,0.800887167453766,582.509033203125,2.0,0.271404653787613,0.728595376014709,-0.571575820446014,1.53441536426544,-40.4499473571777,332.528350830078,0.170732736587524,-29.4204483032227,21.7404842376709,4.23990297317505,0.199112832546234,0.103427432477474
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,1.11035859584808,1.0,361.0625,2.0,0.276534020900726,0.723465979099274,-0.167724952101707,0.438800603151321,-13.0323705673218,161.370361328125,0.266352832317352,-4.70550012588501,14.1680698394775,1.26300287246704,0.0,0.0763963386416435
-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%29,2.43646621704102,0.566414415836334,288.755523681641,6.0,0.458946496248245,0.541053533554077,-0.975598990917206,1.15013682842255,-50.6398468017578,41.8577880859375,0.153296291828156,-25.8159675598145,19.1368980407715,5.54007863998413,0.433585613965988,0.129555895924568
-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,0.901925325393677,0.98049372434616,522.498840332031,0.0,0.632386565208435,0.367613434791565,-0.636367559432983,0.369927614927292,-35.2076416015625,-141.095916748047,0.305923640727997,-18.7619285583496,11.6644487380981,3.18001055717468,0.0195063054561615,0.125786408782005
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.73757421970367,0.774867177009583,298.518188476562,3.0,0.277975350618362,0.72202467918396,-0.287672877311707,0.747213423252106,-21.9997406005859,171.070343017578,0.323197364807129,-8.47541809082031,15.8296909332275,6.2681245803833,0.225132837891579,0.225514903664589
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.859652578830719,0.71821790933609,273.029266357422,3.0,0.238350376486778,0.761649608612061,-0.282780975103378,0.903627753257751,-23.9729099273682,198.931274414062,0.279419660568237,-9.11325931549072,18.8825187683105,5.32360410690308,0.281782060861588,0.218680948019028
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,4.51883935928345,1.0,389.631439208984,0.0,0.45257756114006,0.547422468662262,-0.212819918990135,0.257419764995575,-27.0203437805176,36.9545555114746,0.359306991100311,-10.5279750823975,7.39924192428589,26.8021373748779,0.0,0.142974570393562
-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%29,7.47514724731445,0.862969934940338,482.021484375,2.0,0.344842553138733,0.655157446861267,-0.37320938706398,0.709050893783569,-20.1536045074463,173.329849243164,0.321722656488419,-11.2570209503174,15.5316905975342,8.27355289459229,0.137030050158501,0.202459469437599
-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%29,0.0366172306239605,0.832243144512177,468.440765380859,6.0,0.344356924295425,0.655643045902252,-0.605645000934601,1.15312600135803,-34.0070190429688,175.212158203125,0.154014647006989,-19.1413688659668,23.6245193481445,0.381032884120941,0.167756840586662,0.0970291495323181
-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%29,2.81908011436462,0.940139949321747,431.576751708984,3.0,0.450477868318558,0.54952210187912,-0.61539101600647,0.750693917274475,-25.8480243682861,45.4668388366699,0.20823435485363,-11.865686416626,15.9944839477539,0.509039640426636,0.0598600767552853,0.104883171617985
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.607763111591339,0.904617547988892,500.489166259766,0.0,0.738557577133179,0.261442422866821,-0.890328049659729,0.315167725086212,-47.5551338195801,-263.968994140625,0.167047291994095,-26.3103790283203,11.0220346450806,6.45567941665649,0.0953824371099472,0.143301486968994
-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%29,0.0623787827789783,0.887926459312439,1206.67761230469,11.0,0.522436499595642,0.477563500404358,-1.98582696914673,1.81526064872742,-83.955696105957,-60.9817008972168,0.0760462805628777,-114.094429016113,64.9298629760742,0.0134384874254465,0.112073540687561,0.077561654150486
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,1.0,312.607696533203,0.0,0.651039361953735,0.348960608243942,-0.292589575052261,0.156829595565796,-30.2959213256836,-94.4321517944336,0.3819200694561,-9.4707384109497,8.46603488922119,23.1904544830322,0.0,0.173232227563858
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.548352181911469,1.0,350.482757568359,2.0,0.284210503101349,0.715789496898651,-0.163936570286751,0.412877321243286,-12.8782329559326,151.261001586914,0.254487782716751,-4.51359891891479,11.9816560745239,0.359773635864258,0.0,0.170945376157761
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,4.88763523101807,0.623456418514252,292.246032714844,2.0,0.467020779848099,0.532979190349579,-0.735287666320801,0.83913403749466,-42.4455070495605,30.918098449707,0.22842188179493,-19.8963890075684,10.6616563796997,5.60097360610962,0.376543611288071,0.138346612453461
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,9.45210075378418,0.742524385452271,152.387893676758,0.0,0.386654019355774,0.613345980644226,-0.110573381185532,0.175401628017426,-13.2512540817261,46.5238800048828,0.752966582775116,-2.71954798698425,4.48262119293213,39.7879486083984,0.257475614547729,0.329684108495712
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,2.37467241287231,0.824591279029846,279.514892578125,2.0,0.297501981258392,0.702498018741608,-0.190442606806755,0.449696332216263,-16.9219493865967,137.283065795898,0.437356561422348,-5.7360987663269,12.7768630981445,18.8575038909912,0.175408735871315,0.322690218687057
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.94018697738647,0.967984676361084,335.716766357422,1.0,0.483563423156738,0.516436576843262,-0.348300397396088,0.3719781935215,-18.0258979797363,11.401068687439,0.370110929012299,-6.25174808502197,11.3460350036621,4.10955142974854,0.0320153273642063,0.180335879325867
-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%2C1-6H2,2.79297137260437,0.935371041297913,636.181274414062,4.0,0.504151225090027,0.495848774909973,-1.04670357704163,1.02946627140045,-60.5721969604492,-5.64679193496704,0.133162572979927,-41.1974449157715,33.1041069030762,0.0,0.0646289512515068,0.21916376054287
-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%2C1-3H3,0.146156802773476,0.88332200050354,908.901977539062,6.0,0.169400155544281,0.830599844455719,-0.45816045999527,2.24644422531128,-34.7380065917969,680.347229003906,0.11566773802042,-35.7439804077148,63.2823486328125,0.474348366260529,0.11667799949646,0.0968223810195923
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,3.37860989570618,0.90635359287262,455.231872558594,2.0,0.320118933916092,0.679881036281586,-0.351419270038605,0.746357917785645,-19.6753959655762,180.69677734375,0.275504916906357,-9.88230991363525,13.9848976135254,5.97211694717407,0.0936463996767998,0.113046564161777
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.500012218952179,0.913734257221222,318.112091064453,2.0,0.287898629903793,0.712101340293884,-0.256993561983109,0.635659337043762,-18.9372024536133,147.684097290039,0.438446432352066,-6.59289407730103,14.7364835739136,12.2367277145386,0.0862657651305199,0.235442072153091
-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%2C1-3H3,3.7202045917511,0.821113288402557,617.415710449219,3.0,0.222868472337723,0.777131497859955,-0.36295273900032,1.26559853553772,-30.0776844024658,416.764312744141,0.239043235778809,-22.6161670684814,35.9406242370605,2.98176383972168,0.178886711597443,0.133360251784325
-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%29,0.737254440784454,0.773652136325836,460.402862548828,5.0,0.446045339107513,0.553954660892487,-0.859704911708832,1.0676885843277,-47.7527236938477,64.217170715332,0.171673163771629,-28.417797088623,25.9757251739502,8.74163341522217,0.226347848773003,0.139542371034622
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.22548294067383,0.96720165014267,519.383056640625,2.0,0.497797071933746,0.502202928066254,-0.488263547420502,0.492585003376007,-17.6979522705078,2.36591386795044,0.226301282644272,-9.50372219085693,13.118483543396,1.99287176132202,0.0327983200550079,0.15037402510643
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,3.16258025169373,0.954529464244843,458.758392333984,2.0,0.279333770275116,0.720666229724884,-0.260910779237747,0.673135936260223,-12.1541919708252,212.109725952148,0.323779463768005,-5.84145164489746,16.6248989105225,6.51315069198608,0.0454705655574799,0.132862970232964
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.50508189201355,0.910370945930481,255.99739074707,1.0,0.175296068191528,0.824703931808472,-0.0763271376490593,0.359091281890869,-10.2530879974365,182.6142578125,0.874144494533539,-2.88318061828613,10.6616563796997,22.031759262085,0.089629054069519,0.129341155290604
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,25.044361114502,0.72915118932724,208.887435913086,0.0,0.246758788824081,0.753241240978241,-0.113915055990219,0.347730338573456,-12.3612413406372,145.097244262695,0.577779710292816,-3.54125213623047,7.65244913101196,17.8366889953613,0.270848840475082,0.53603196144104
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,3.15998959541321,0.86414498090744,238.672012329102,1.0,0.49726140499115,0.50273859500885,-0.283497601747513,0.286620259284973,-24.6386756896973,1.51276683807373,0.540284216403961,-6.80506420135498,4.96882820129395,20.2727584838867,0.13585501909256,0.258305698633194
-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%29,0.119580149650574,0.87105679512024,413.812896728516,3.0,0.20374159514904,0.796258389949799,-0.227847337722778,0.890467941761017,-17.9378204345703,281.486938476562,0.298944383859634,-8.52171993255615,23.7089328765869,7.68777799606323,0.128943234682083,0.211244091391563
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,4.35033464431763,0.794891774654388,263.210906982422,1.0,0.526334345340729,0.473665654659271,-0.51604026556015,0.464401662349701,-28.6945343017578,-17.4400768280029,0.365949690341949,-9.5015630722046,7.15524196624756,12.2143859863281,0.205108240246773,0.222205117344856
-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%2C1H3,1.038294672966,0.881064653396606,422.993682861328,2.0,0.482403010129929,0.517596960067749,-0.585840702056885,0.628581047058105,-31.3635768890381,16.8964023590088,0.236823976039886,-15.0574588775635,13.0108633041382,8.5924654006958,0.118935346603394,0.161840945482254
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.205850079655647,0.751443922519684,403.948425292969,4.0,0.422443062067032,0.577556967735291,-0.582640290260315,0.796575903892517,-37.8950500488281,83.3834838867188,0.219285652041435,-20.3709754943848,18.2744846343994,8.37666893005371,0.248556062579155,0.149826481938362
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,9.1924877166748,0.79797500371933,252.501098632812,1.0,0.23648339509964,0.76351660490036,-0.118225589394569,0.381706267595291,-17.6182193756104,166.767700195312,0.780284762382507,-5.57488584518433,10.9320697784424,32.8435592651367,0.202024981379509,0.421008199453354
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,1.33018410205841,0.8239004611969,335.777862548828,3.0,0.572344958782196,0.427655041217804,-0.775549650192261,0.579489171504974,-31.801549911499,-58.9678993225098,0.213544145226479,-12.9606151580811,12.0112419128418,0.693290412425995,0.176099553704262,0.173348411917686
-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%29,0.517235040664673,0.813293635845184,599.863403320312,4.0,0.353537440299988,0.646462559700012,-0.669397175312042,1.22402930259705,-44.9070625305176,216.053665161133,0.184134274721146,-33.1222343444824,23.7233123779297,5.45893621444702,0.186706364154816,0.137058079242706
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,1.98148250579834,0.922828018665314,611.409423828125,2.0,0.425911128520966,0.574088871479034,-0.487455755472183,0.657045364379883,-24.9700336456299,98.1735305786133,0.264067322015762,-16.5436172485352,18.3577251434326,5.45197486877441,0.0771719589829445,0.108438834547997
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,1.43603646755219,0.894786894321442,702.337829589844,6.0,0.243320778012276,0.756679236888885,-0.608325183391571,1.891770362854,-29.0579967498779,402.946319580078,0.150902643799782,-22.8082599639893,41.3854179382324,4.62844657897949,0.10521312057972,0.084744468331337
-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%29,6.27688503265381,0.877336800098419,398.981842041016,3.0,0.281094282865524,0.718905746936798,-0.322041720151901,0.823629856109619,-20.1268119812012,199.101211547852,0.255763560533524,-9.15296459197998,17.7181053161621,9.62699413299561,0.122663214802742,0.164105772972107
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,2.80347084999084,0.945405006408691,689.545471191406,3.0,0.382376849651337,0.617623150348663,-0.48646467924118,0.78574800491333,-17.4836597442627,171.580474853516,0.235096111893654,-12.751971244812,26.9173469543457,7.04186248779297,0.0545949973165989,0.147186368703842
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,1.61011457443237,0.898121237754822,306.290740966797,2.0,0.318739324808121,0.681260704994202,-0.18848729133606,0.402865201234818,-16.879301071167,123.632453918457,0.503872752189636,-5.75643157958984,11.3216562271118,17.5066623687744,0.101878747344017,0.246145218610764
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.6061007976532,0.851148068904877,453.744567871094,2.0,0.229401916265488,0.77059805393219,-0.27675798535347,0.929674744606018,-21.6123313903809,288.510131835938,0.268659442663193,-11.5214719772339,25.1937255859375,7.0466775894165,0.148851945996284,0.251579195261002
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,8.39329814910889,0.722816228866577,230.564193725586,4.0,0.324642986059189,0.675357043743134,-0.312334895133972,0.64975243806839,-26.4524459838867,111.870903015137,0.288775503635406,-8.43781185150146,7.21924209594727,16.4234256744385,0.277183800935745,0.196890890598297
-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%2C7H2,1.18992972373962,1.0,484.194396972656,0.0,0.441310316324234,0.558689713478088,-0.307421803474426,0.389189630746841,-17.4568061828613,56.8344459533691,0.181901723146439,-8.45248794555664,11.0948629379272,8.95165252685547,0.0,0.181909739971161
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,13.7430610656738,0.954059720039368,285.407409667969,0.0,0.954059720039368,0.0459402948617935,-0.357543706893921,0.0172165986150503,-26.7398414611816,-271.664337158203,0.25,-7.99923610687256,1.67999994754791,18.6903820037842,0.0459402948617935,1.0
-InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,1.22109913825989,0.600211679935455,270.699127197266,6.0,0.479410856962204,0.520589172840118,-0.925427734851837,1.0049159526825,-45.8530807495117,18.5716648101807,0.162312388420105,-20.6800174713135,26.275276184082,0.200780764222145,0.399788320064545,0.232512667775154
-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%2C1-3H3,0.494046479463577,0.989097654819489,590.517517089844,3.0,0.357261687517166,0.642738342285156,-0.364474475383759,0.655714631080627,-10.4302797317505,170.437133789062,0.275143414735794,-6.22715377807617,21.8845195770264,1.7909049987793,0.0109023414552212,0.0844603478908539
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.25934493541718,1.0,388.685150146484,0.0,0.619042754173279,0.380957245826721,-0.402635961771011,0.247781082987785,-24.2320957183838,-92.5403060913086,0.194819450378418,-9.41865634918213,9.0712423324585,8.79950332641602,0.0,0.202244848012924
-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%2C1-3H3,2.65111708641052,0.732478260993958,413.161437988281,3.0,0.23502142727375,0.764978587627411,-0.408765345811844,1.33050310611725,-33.5066986083984,298.927459716797,0.224789306521416,-18.8997764587402,23.6173477172852,5.67194509506226,0.26752170920372,0.1252251714468
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,4.05113410949707,0.906794250011444,393.161743164062,1.0,0.274911493062973,0.725088477134705,-0.148795530200005,0.39245331287384,-28.418420791626,195.184707641602,0.684822261333466,-12.3214673995972,7.80203485488892,27.6746997833252,0.0932057201862335,0.18534879386425
-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,,,
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,346.704071044922,0.0,0.324096232652664,0.675903797149658,-0.145085752010345,0.302576839923859,-12.5125865936279,121.973114013672,0.295080929994583,-4.33816480636597,13.2812767028809,13.6221866607666,0.0,0.245166033506393
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,10.9870376586914,0.927629888057709,305.902008056641,0.0,0.277667075395584,0.722332954406738,-0.131901443004608,0.343133091926575,-12.4152679443359,146.636260986328,0.455862015485764,-4.09414911270142,11.3928632736206,10.8792791366577,0.0723700895905495,0.215010657906532
-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%2C1-2H3,0.745051860809326,0.996626675128937,574.303405761719,3.0,0.280761241912842,0.719238758087158,-0.342010527849197,0.876143872737885,-15.669116973877,252.671478271484,0.22601293027401,-9.0292854309082,25.6889324188232,0.439337581396103,0.00337330973707139,0.0705091059207916
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,12.3570156097412,0.720828533172607,275.848052978516,1.0,0.386498063802719,0.613501965999603,-0.302864283323288,0.480747133493423,-23.0280437469482,86.8703002929688,0.354353904724121,-8.81241703033447,11.6196556091309,6.88246870040894,0.279171496629715,0.340491086244583
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.55404186248779,0.874513566493988,404.503295898438,0.0,0.770199954509735,0.229800045490265,-0.756983876228333,0.225856840610504,-51.2049560546875,-249.960144042969,0.362385421991348,-23.6846790313721,3.19320702552795,10.2996845245361,0.125486448407173,0.221260190010071
-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,1.32526171207428,1.0,473.053253173828,0.0,0.443223148584366,0.556776821613312,-0.331229418516159,0.416090369224548,-9.58251190185547,53.7169456481934,0.0818469971418381,-4.53303813934326,13.118483543396,1.07592272758484,0.0,0.0842571407556534
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,1.0,358.642669677734,1.0,0.372345298528671,0.627654731273651,-0.238543212413788,0.402107328176498,-15.7172813415527,91.5648498535156,0.214725717902184,-5.636887550354,19.2964839935303,0.0,0.0,0.124115839600563
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,2.14763689041138,1.0,386.711883544922,0.0,0.171835944056511,0.828164041042328,-0.0933024510741234,0.449671596288681,-4.43104553222656,253.80989074707,0.183134391903877,-1.71353793144226,17.4913120269775,3.34617042541504,0.0,0.105294242501259
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,1.11468124389648,1.0,579.041748046875,1.0,0.144891455769539,0.855108559131622,-0.119813807308674,0.707107365131378,-8.62573623657227,411.245361328125,0.200716927647591,-4.99466180801392,30.0413818359375,0.851270616054535,0.0,0.0543557703495026
-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%29,0.145460814237595,0.860696256160736,641.027038574219,9.0,0.579520225524902,0.420479774475098,-1.43561434745789,1.04163193702698,-62.6440620422363,-118.449737548828,0.11506275087595,-46.6558723449707,32.0613136291504,3.23098039627075,0.139303743839264,0.120577126741409
-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%2C1-4H3,0.0,0.841230809688568,557.431701660156,8.0,0.35821744799614,0.641782581806183,-0.956592440605164,1.71383166313171,-35.5710830688477,187.901107788086,0.141917109489441,-23.5707588195801,40.1185874938965,1.62069690227509,0.158769205212593,0.111287288367748
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.31453537940979,1.0,360.37939453125,0.0,0.339539498090744,0.660460531711578,-0.162246555089951,0.315596431493759,-12.6885204315186,115.6533203125,0.265893131494522,-4.57268095016479,13.2812767028809,9.91975784301758,0.0,0.208365708589554
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.14637982845306,0.96740049123764,403.966552734375,0.0,0.705487132072449,0.294512867927551,-0.686510980129242,0.286591053009033,-40.0198554992676,-171.61442565918,0.354042232036591,-16.7114696502686,7.29562091827393,4.81954050064087,0.032599538564682,0.135009005665779
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,5.52343130111694,0.910106122493744,701.250549316406,4.0,0.553555190563202,0.446444809436798,-1.05117201805115,0.847775042057037,-63.5406761169434,-82.530158996582,0.148298472166061,-48.9590530395508,38.324104309082,0.684186279773712,0.0898938924074173,0.239105775952339
-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%29,5.16434812545776,0.791340231895447,287.073486328125,4.0,0.308923095464706,0.691076874732971,-0.363803714513779,0.813847661018372,-24.4884986877441,138.633438110352,0.296838998794556,-8.8836612701416,15.6252765655518,10.8206558227539,0.208659753203392,0.185866251587868
-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%2C1-2H3,3.07042765617371,0.826712191104889,426.625030517578,2.0,0.196244835853577,0.803755164146423,-0.250369548797607,1.02543234825134,-25.7935104370117,313.505859375,0.307637065649033,-13.3107481002808,31.5677967071533,9.9964771270752,0.173287808895111,0.164839565753937
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,2.43371558189392,0.877864062786102,294.887359619141,2.0,0.267248421907425,0.732751548290253,-0.214360028505325,0.587740242481232,-14.3964786529541,156.36930847168,0.377007991075516,-4.83598756790161,9.61207008361816,8.09467124938965,0.122135914862156,0.154730126261711
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.248019367456436,0.820655167102814,204.203659057617,2.0,0.179344832897186,0.820655167102814,-0.134855762124062,0.617079794406891,-16.7780818939209,159.577270507812,0.5,-4.17489051818848,12.5776557922363,11.1637153625488,0.179344832897186,0.093886747956276
-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%29,2.39522981643677,0.784056305885315,401.307647705078,2.0,0.406690120697021,0.593309879302979,-0.467476606369019,0.681989729404449,-29.1346282958984,95.5185623168945,0.302912414073944,-14.9121284484863,15.6414842605591,9.44612884521484,0.215943664312363,0.190622225403786
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.55682122707367,1.0,339.162414550781,1.0,0.362223118543625,0.637776911258698,-0.192478150129318,0.338901937007904,-10.5604801177979,93.4574813842773,0.254208505153656,-3.58171796798706,10.3636560440063,0.988291680812836,0.0,0.119887880980968
-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%29,1.70777642726898,1.0,342.705017089844,0.0,0.626969397068024,0.373030602931976,-0.321398288011551,0.191223666071892,-22.8200721740723,-87.026107788086,0.254386872053146,-7.8205533027649,6.048828125,18.0465488433838,0.0,0.246834740042686
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.17354080080986,0.955053746700287,370.490356445312,3.0,0.204582497477531,0.795417487621307,-0.157477885484695,0.612274587154388,-5.40432024002075,229.200378417969,0.326152205467224,-2.09647727012634,25.3984832763672,0.230543419718742,0.0449462793767452,0.157511442899704
-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%29,1.35654926300049,0.880963206291199,501.833374023438,4.0,0.366855680942535,0.633144319057465,-0.548117876052856,0.94597887992859,-26.1143341064453,151.689117431641,0.233011990785599,-14.8758134841919,15.0844488143921,3.49712824821472,0.119036801159382,0.157428368926048
-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%2C17H2,1.12638056278229,0.889669835567474,464.954345703125,3.0,0.321366101503372,0.67863392829895,-0.487143278121948,1.0287082195282,-20.7556915283203,186.713348388672,0.202907934784889,-10.847225189209,18.6121044158936,0.173357635736465,0.110330186784267,0.194654867053032
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.797718286514282,0.959360778331757,357.660369873047,0.0,0.429653376340866,0.570346653461456,-0.333665460348129,0.44292676448822,-19.768892288208,52.4520149230957,0.445908278226852,-7.37006282806396,10.8244485855103,6.75584745407104,0.040639229118824,0.201315388083458
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,1.57811546325684,0.854631543159485,294.155670166016,1.0,0.451079994440079,0.548919975757599,-0.270126551389694,0.328717440366745,-18.6429023742676,33.6755485534668,0.344434589147568,-6.4167013168335,10.4734487533569,17.233570098877,0.145368471741676,0.205658629536629
-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%29,0.0,0.759241700172424,660.654907226562,20.0,0.589098453521729,0.410901546478271,-3.06520676612854,2.13800954818726,-97.7788467407227,-155.058227539062,0.0580011978745461,-85.0823593139648,54.0569686889648,0.283573865890503,0.240758299827576,0.0571013428270817
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,7.03801298141479,0.785530209541321,201.293426513672,2.0,0.510927975177765,0.489072054624557,-0.34640184044838,0.331583857536316,-24.0931243896484,-5.60060882568359,0.418331414461136,-6.173903465271,5.99282789230347,14.5879192352295,0.214469775557518,0.278585582971573
-InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,0.0,0.865291595458984,964.605285644531,9.0,0.409256339073181,0.590743660926819,-1.44051492214203,2.07932019233704,-51.8716049194336,202.317474365234,0.0998104065656662,-57.8251609802246,53.4906578063965,0.901068389415741,0.134708389639854,0.0746941119432449
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.73772513866425,0.924446403980255,401.505584716797,1.0,0.44380322098732,0.556196808815002,-0.450845569372177,0.565022647380829,-26.629415512085,48.8147773742676,0.29363676905632,-11.5656881332397,14.8576555252075,3.87444591522217,0.0755535811185837,0.231196448206902
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,3.42201232910156,0.584504723548889,192.062728881836,4.0,0.551456570625305,0.448543459177017,-0.536362409591675,0.436266213655472,-42.3395729064941,-33.8162651062012,0.356599539518356,-13.9123821258545,7.17562103271484,19.305700302124,0.415495246648788,0.356762915849686
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,1.92119801044464,1.0,377.758728027344,1.0,0.179371610283852,0.82062840461731,-0.0944384038448334,0.432057440280914,-7.14376592636108,242.240341186523,0.309441804885864,-2.6986198425293,16.9228973388672,0.975178062915802,0.0,0.0853937044739723
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.835825979709625,226.987075805664,0.0,0.647372543811798,0.35262742638588,-0.481943130493164,0.262517094612122,-32.7664375305176,-80.0445709228516,0.322975814342499,-8.89845180511475,6.99841403961182,14.3999052047729,0.164174005389214,0.560049712657928
-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%2C1-2H3,2.08076739311218,0.908726274967194,695.164794921875,1.0,0.251972675323486,0.748027324676514,-0.35372719168663,1.05010449886322,-28.1541328430176,379.475921630859,0.248343825340271,-21.537576675415,21.756519317627,9.42770957946777,0.0912737250328064,0.0884008780121803
-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%2C1H3,0.98362398147583,0.835876047611237,401.226928710938,3.0,0.402736783027649,0.597263216972351,-0.514336049556732,0.762766182422638,-28.6451644897461,93.3741912841797,0.236165687441826,-13.7498998641968,13.2812767028809,4.53508615493774,0.164123967289925,0.153319329023361
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.313565403223038,1.0,524.287353515625,0.0,0.62262237071991,0.37737762928009,-0.406812727451324,0.246573254466057,-26.2621173858643,-128.578704833984,0.199553295969963,-13.7688970565796,9.58565616607666,9.56254577636719,0.0,0.11203046143055
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,1.54021298885345,0.901936829090118,340.897766113281,2.0,0.225451365113258,0.774548649787903,-0.14215213060379,0.488370209932327,-12.8447961807251,207.537841796875,0.445871531963348,-4.8548436164856,17.1496906280518,15.5803413391113,0.0980631709098816,0.315970867872238
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,14.2712697982788,0.544390499591827,177.228469848633,2.0,0.32113242149353,0.67886757850647,-0.213940903544426,0.452266871929169,-35.1239395141602,116.462089538574,0.552758157253265,-11.4347362518311,5.33082818984985,31.2477188110352,0.45560947060585,0.325980395078659
-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%2C6H2,1.24293756484985,0.926555633544922,389.399719238281,2.0,0.270878374576569,0.729121625423431,-0.195976540446281,0.527508854866028,-15.8637018203735,192.583999633789,0.364450335502625,-6.66697216033936,14.9632768630981,11.2491779327393,0.0734443366527557,0.115846320986748
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,1.26721370220184,0.933643937110901,376.691558837891,3.0,0.434537559747696,0.565462410449982,-0.364372700452805,0.474157094955444,-24.7700290679932,52.8234519958496,0.328821033239365,-9.99381065368652,7.68003511428833,8.80328273773193,0.0663560330867767,0.231578692793846
-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%29,5.91668748855591,0.89186179637909,397.638275146484,4.0,0.15652596950531,0.84347403049469,-0.19728609919548,1.06311881542206,-14.8362684249878,306.277099609375,0.234623789787292,-6.61477851867676,22.977725982666,1.4857017993927,0.108138211071491,0.149167090654373
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.22306823730469,0.94001030921936,328.130493164062,1.0,0.41589567065239,0.584104359149933,-0.244939059019089,0.344004452228546,-17.6438884735107,58.7167930603027,0.51353257894516,-6.15897226333618,6.31924200057983,10.7537202835083,0.0599897131323814,0.210716232657433
-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%2C1-3H3,0.404656112194061,0.9778071641922,762.114196777344,1.0,0.258841037750244,0.741158962249756,-0.418333679437637,1.19784605503082,-14.6131315231323,375.924133300781,0.212925404310226,-11.3896436691284,35.5990028381348,2.14661121368408,0.0221928507089615,0.0467898212373257
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,3.95598888397217,0.643905460834503,241.072784423828,2.0,0.608309745788574,0.391690224409103,-0.605706036090851,0.390013724565506,-38.0862770080566,-81.1005249023438,0.329093456268311,-14.2591800689697,7.68003511428833,11.4434652328491,0.356094509363174,0.291860789060593
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,12.1079912185669,0.681734323501587,223.405136108398,2.0,0.437291711568832,0.562708258628845,-0.322943836450577,0.415565073490143,-25.044017791748,41.0991592407227,0.467325210571289,-8.20695400238037,5.46603488922119,15.4516229629517,0.318265706300735,0.297137260437012
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,1.39924883842468,1.0,339.218414306641,1.0,0.213311448693275,0.786688566207886,-0.098548263311386,0.363444119691849,-7.12408351898193,194.500076293945,0.346630871295929,-2.41662049293518,14.7364835739136,0.122509457170963,0.0,0.104547642171383
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,5.04644727706909,0.829873740673065,233.523712158203,1.0,0.359781533479691,0.640218436717987,-0.163871064782143,0.291602730751038,-16.5246486663818,78.9140167236328,0.654359757900238,-4.64998149871826,7.51724195480347,31.3261470794678,0.170126289129257,0.312191158533096
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,1.48422884941101,0.88769143819809,537.448486328125,6.0,0.223697602748871,0.776302397251129,-0.445911109447479,1.5474545955658,-23.605073928833,334.571899414062,0.191077455878258,-14.2915782928467,29.6997604370117,1.86105072498322,0.112308569252491,0.0950322076678276
-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%2C1-2H3,0.0346172191202641,0.970461070537567,509.935455322266,3.0,0.270795375108719,0.729204595088959,-0.32151335477829,0.865779161453247,-11.9150285720825,240.874282836914,0.259100258350372,-6.26083374023438,28.3309326171875,2.05277466773987,0.0295389238744974,0.0917294695973396
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,2.05924415588379,0.635145366191864,202.674377441406,3.0,0.478122591972351,0.521877408027649,-0.511426031589508,0.558228611946106,-35.9563217163086,13.9621210098267,0.312691181898117,-11.4736337661743,9.3802423477173,11.941725730896,0.364854633808136,0.218265235424042
-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,0.0,1.0,568.475769042969,0.0,0.659713804721832,0.340286195278168,-0.691577553749084,0.356721818447113,-39.5324172973633,-181.586837768555,0.124397866427898,-22.4732189178467,11.9388628005981,9.12509346008301,0.0,0.265073329210281
-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%29,0.423699557781219,0.554523527622223,324.084930419922,8.0,0.390026807785034,0.609973192214966,-0.864406704902649,1.35186839103699,-63.5241012573242,128.545150756836,0.156540989875793,-37.1259384155273,26.0073127746582,7.78831768035889,0.445476502180099,0.118181943893433
-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%2C1-2H3,0.436318248510361,0.98073124885559,560.290771484375,4.0,0.393690496683121,0.606309533119202,-0.485410630702972,0.747564613819122,-28.1141681671143,121.469032287598,0.21465077996254,-16.061595916748,25.3148975372314,1.97450244426727,0.0192687716335058,0.241118758916855
-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%29,0.072913683950901,0.80644166469574,545.401916503906,9.0,0.509648442268372,0.490351527929306,-1.2458176612854,1.19864702224731,-57.1802787780762,-13.0506505966187,0.11695221811533,-38.6714057922363,32.0613136291504,3.04755973815918,0.193558365106583,0.120880961418152
-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%2C1-6H3,0.190913185477257,0.80815851688385,884.590087890625,7.0,0.276283025741577,0.723716974258423,-1.04274833202362,2.73145484924316,-67.3063888549805,489.75,0.099928416311741,-73.6718902587891,63.8826942443848,0.461027324199677,0.191841512918472,0.0778286159038544
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,1.0405193567276,0.962722301483154,383.356964111328,1.0,0.476452648639679,0.523547351360321,-0.353278368711472,0.388197988271713,-19.8466987609863,18.7531642913818,0.341547966003418,-7.90297508239746,9.1352424621582,5.06994676589966,0.0372777208685875,0.205504924058914
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0679365992546082,0.904759526252747,433.466339111328,5.0,0.282597243785858,0.717402756214142,-0.384279727935791,0.97553449869156,-23.3314228057861,208.313430786133,0.209897622466087,-11.1779832839966,22.1388988494873,2.55316400527954,0.0952404662966728,0.180019900202751
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,3.83568549156189,0.736019968986511,364.721618652344,3.0,0.430719792842865,0.569280207157135,-0.523626983165741,0.692075252532959,-38.5417861938477,68.6611633300781,0.286408632993698,-19.0986976623535,14.303277015686,14.7797470092773,0.263980001211166,0.180236428976059
-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%29,2.70949482917786,0.676739513874054,440.7978515625,6.0,0.366041868925095,0.633958101272583,-0.693479359149933,1.20105624198914,-47.0628929138184,174.508651733398,0.183785229921341,-30.6546611785889,26.6073112487793,6.86176681518555,0.323260456323624,0.115655697882175
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.54733020067215,1.0,599.662475585938,1.0,0.0937774255871773,0.906222581863403,-0.092508964240551,0.893964767456055,-6.25279140472412,487.192901611328,0.168252915143967,-3.74956440925598,36.6006240844727,1.07037878036499,0.0,0.0455642491579056
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,3.32784461975098,0.59229838848114,201.80290222168,4.0,0.395192831754684,0.604807138442993,-0.480410873889923,0.735225737094879,-34.6826515197754,71.4180221557617,0.324373096227646,-11.8167791366577,9.27044868469238,5.85675096511841,0.40770161151886,0.192047834396362
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,4.15876054763794,1.0,345.859283447266,0.0,0.357623904943466,0.642376065254211,-0.140399903059006,0.252191007137299,-7.1384596824646,98.4841842651367,0.157267838716507,-2.46890258789062,8.74565601348877,2.18607068061829,0.0,0.157976180315018
-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%2C1-4H3,1.74020206928253,0.871165573596954,785.5068359375,7.0,0.383254766464233,0.616745233535767,-0.923996686935425,1.4869236946106,-36.6926116943359,210.532165527344,0.157188579440117,-33.0847511291504,38.2025871276855,3.16044592857361,0.128834426403046,0.121882624924183
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,5.24786424636841,1.0,347.608459472656,1.0,0.272449433803558,0.727550566196442,-0.114469476044178,0.305679947137833,-13.6454830169678,158.196990966797,0.427681505680084,-4.74328517913818,8.17724227905273,12.0546207427979,0.0,0.163119152188301
-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%29,4.87021493911743,0.755198061466217,462.831115722656,3.0,0.429458200931549,0.570541799068451,-0.656846702098846,0.872630894184113,-51.6128997802734,86.4645767211914,0.216754674911499,-31.6315116882324,24.5489330291748,10.3828639984131,0.244801923632622,0.169248566031456
-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%29,0.41040250658989,0.844666838645935,373.665405273438,4.0,0.450772345066071,0.549227654933929,-0.553151965141296,0.673968493938446,-24.9128551483154,43.5548515319824,0.272187381982803,-11.0209989547729,15.7168626785278,9.1313705444336,0.155333176255226,0.197726115584373
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,2.69129800796509,0.936127245426178,273.671661376953,2.0,0.261075913906097,0.738924086093903,-0.190120309591293,0.538098156452179,-12.8058824539185,139.6962890625,0.40080863237381,-3.74372935295105,15.8520698547363,6.06766128540039,0.0638727322220802,0.170866325497627
-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%29,0.914121329784393,0.840642154216766,397.837921142578,2.0,0.397738754749298,0.602261245250702,-0.488426804542542,0.739582300186157,-22.182258605957,96.791259765625,0.264996498823166,-10.497859954834,15.2612771987915,5.55444431304932,0.159357875585556,0.230691328644753
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,8.06162166595459,0.616245925426483,199.984588623047,0.0,0.345919638872147,0.654080331325531,-0.362197637557983,0.68485951423645,-29.3653926849365,100.004554748535,0.344112575054169,-9.52967929840088,10.3912420272827,12.0147199630737,0.383754074573517,0.207999840378761
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.885216891765594,1.0,305.505401611328,0.0,0.518085300922394,0.481914669275284,-0.200445026159286,0.186450764536858,-13.8474321365356,-11.0503234863281,0.337058454751968,-4.23046541213989,5.88603496551514,24.1033954620361,0.0,0.187653392553329
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,1.92978036403656,0.848497688770294,545.654968261719,8.0,0.247799381613731,0.752200603485107,-0.604665279388428,1.83547508716583,-35.4906883239746,324.372161865234,0.128129065036774,-22.8234806060791,32.8705558776855,2.09818410873413,0.151502296328545,0.0776097401976585
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.67028683423996,0.804261565208435,373.753479003906,3.0,0.486695885658264,0.513304114341736,-0.566981017589569,0.597978532314301,-34.3243789672852,12.3652763366699,0.283540487289429,-15.9510984420776,16.7896919250488,9.46379566192627,0.195738449692726,0.236818790435791
-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%29,0.0415709801018238,0.865059971809387,1011.57415771484,16.0,0.511822938919067,0.48817703127861,-2.20647382736206,2.10453605651855,-88.9742202758789,-27.6508178710938,0.0701452046632767,-104.043678283691,44.7465896606445,1.39657998085022,0.13493999838829,0.0689190328121185
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,2.85270619392395,0.859732270240784,684.604919433594,6.0,0.184585317969322,0.815414667129517,-0.425969481468201,1.88174116611481,-29.0072078704834,502.329528808594,0.17017275094986,-23.0984439849854,41.0854187011719,6.14029598236084,0.140267729759216,0.090940110385418
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.194558724761009,0.918714463710785,536.56884765625,4.0,0.221341475844383,0.778658509254456,-0.288866132497787,1.01620388031006,-20.1936645507812,325.497192382812,0.28964227437973,-11.7939710617065,28.703311920166,6.89589929580688,0.0812855511903763,0.0859243348240852
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,3.80301356315613,1.0,330.000122070312,0.0,0.338215827941895,0.661784172058105,-0.12144923210144,0.237638726830482,-9.38368797302246,106.77759552002,0.274197518825531,-3.09661841392517,8.74565601348877,12.7363815307617,0.0,0.171055272221565
-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%2C1-3H3,0.208989128470421,0.759234189987183,416.970458984375,7.0,0.227832585573196,0.772167384624481,-0.548982262611389,1.86060404777527,-29.2456703186035,298.947998046875,0.159876197576523,-16.0616855621338,32.8717613220215,1.74383449554443,0.240765810012817,0.123063117265701
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,3.04837369918823,0.948166370391846,338.340362548828,1.0,0.233385175466537,0.76661479473114,-0.149662122130394,0.49160447716713,-8.36092090606689,190.275802612305,0.471282511949539,-2.98348188400269,13.5516910552979,8.71690082550049,0.0518336184322834,0.19353649020195
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,3.22533535957336,0.818621218204498,271.535034179688,2.0,0.305676162242889,0.694323837757111,-0.191879630088806,0.435842335224152,-17.8715343475342,128.913665771484,0.456663727760315,-5.9279522895813,9.43324184417725,5.3581690788269,0.181378811597824,0.418607264757156
-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%29,1.17160141468048,0.227555453777313,90.5170059204102,7.0,0.497411131858826,0.502588868141174,-1.0247061252594,1.03537273406982,-57.1491355895996,2.05960035324097,0.160442620515823,-22.7327823638916,14.6928634643555,4.37274694442749,0.772444546222687,0.132578030228615
-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%29,3.3136842250824,0.890849232673645,378.118011474609,4.0,0.133972004055977,0.866028010845184,-0.175218150019646,1.13265323638916,-13.855052947998,310.718719482422,0.225942447781563,-5.88073110580444,25.1641407012939,0.479127943515778,0.109150752425194,0.143753379583359
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,1.0,322.173034667969,1.0,0.497114270925522,0.502885758876801,-0.418985188007355,0.423849612474442,-24.6039047241211,1.8594137430191,0.200959533452988,-7.9267144203186,12.879448890686,6.54839611053467,0.0,0.47878760099411
-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%29,0.589780747890472,0.654584527015686,258.675598144531,5.0,0.250259518623352,0.749740481376648,-0.332188129425049,0.995186507701874,-29.5100574493408,197.382522583008,0.261501520872116,-11.6616439819336,16.0564842224121,7.9685754776001,0.345415502786636,0.195351764559746
-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%29,0.0,0.830118417739868,449.654510498047,7.0,0.351656943559647,0.648343026638031,-0.8443443775177,1.55670130252838,-41.5542335510254,160.707489013672,0.14510703086853,-22.5088939666748,27.6799335479736,2.89273858070374,0.169881567358971,0.167336493730545
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,9.5001745223999,0.828292429447174,306.240386962891,0.0,0.710791945457458,0.289208054542542,-0.541111290454865,0.220168143510818,-37.878231048584,-155.870086669922,0.46854367852211,-14.00452709198,4.53962087631226,14.197582244873,0.171707585453987,0.286295801401138
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,21.0246028900146,0.509329438209534,142.621109008789,2.0,0.325350791215897,0.674649178981781,-0.188943058252335,0.391793340444565,-25.8704452514648,97.8096313476562,0.542436063289642,-7.24417495727539,7.24682807922363,18.2903900146484,0.490670561790466,0.454169511795044
-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%29,2.72217440605164,0.889684557914734,387.651123046875,3.0,0.286426603794098,0.713573396205902,-0.332618772983551,0.82865184545517,-17.9926261901855,186.115341186523,0.252102106809616,-7.83970212936401,17.7181053161621,8.43482303619385,0.110315442085266,0.161911249160767
-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%29,3.30855751037598,0.742140114307404,395.136505126953,4.0,0.445464551448822,0.554535448551178,-0.6525057554245,0.812270224094391,-38.3347854614258,58.0724563598633,0.237119242548943,-20.410530090332,16.8516902923584,6.05733966827393,0.257859885692596,0.149858996272087
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,1.65537822246552,0.687430620193481,405.650970458984,5.0,0.307345807552338,0.692654192447662,-0.684912264347076,1.5435619354248,-45.8709449768066,227.369430541992,0.176106959581375,-27.068323135376,32.5257949829102,2.99916505813599,0.312569350004196,0.0948407351970673
-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%29,6.48050212860107,0.826378345489502,445.469604492188,2.0,0.462763637304306,0.537236392498016,-0.619917035102844,0.719680488109589,-32.6960182189941,40.1454544067383,0.256904035806656,-17.6251983642578,14.9216556549072,7.3529167175293,0.173621654510498,0.163838446140289
-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%2C7-10H2,0.738881587982178,0.952815473079681,734.107421875,4.0,0.354208827018738,0.645791172981262,-0.587579131126404,1.07127022743225,-34.4833755493164,224.652877807617,0.227870553731918,-26.5681037902832,26.4701042175293,5.23702192306519,0.0471845231950283,0.101270936429501
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,2.07591819763184,0.444310367107391,133.906097412109,3.0,0.450093060731888,0.549906969070435,-0.41274157166481,0.504272282123566,-41.1457328796387,30.0818786621094,0.360448062419891,-12.4004859924316,5.76403522491455,17.0812110900879,0.555689632892609,0.297341287136078
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.697403192520142,0.95156753063202,307.287536621094,2.0,0.345929265022278,0.654070734977722,-0.28835254907608,0.545206725597382,-14.8620538711548,99.507438659668,0.382344335317612,-4.79936933517456,12.641655921936,1.67788457870483,0.0484324768185616,0.249167785048485
-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,0.0,1.0,477.282928466797,0.0,0.97529548406601,0.0247045326977968,-1.6108934879303,0.040804423391819,-69.8559036254883,-453.700836181641,0.097042717039585,-33.3410301208496,5.71320676803589,4.16572570800781,0.0,0.136416077613831
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.40518856048584,1.0,290.749084472656,1.0,0.191375762224197,0.80862420797348,-0.0572246313095093,0.241792500019073,-7.56262111663818,179.464416503906,0.565301597118378,-2.1988251209259,8.17724227905273,4.77840852737427,0.0,0.138189539313316
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0607468597590923,0.924470603466034,355.895690917969,4.0,0.16734915971756,0.83265084028244,-0.165869012475014,0.825286328792572,-7.68980836868286,256.122802734375,0.265562266111374,-2.96036410331726,34.0557250976562,7.14695119857788,0.0755294114351273,0.275679409503937
-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%29,1.08122885227203,0.823199272155762,363.756011962891,7.0,0.208415731787682,0.791584253311157,-0.325109302997589,1.23479843139648,-22.531042098999,257.691009521484,0.186314940452576,-9.956036567688,18.9028987884521,1.1797970533371,0.176800698041916,0.139759227633476
-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%2C1-2H3,0.029482776299119,0.89084392786026,1267.55322265625,7.0,0.382290452718735,0.617709517478943,-1.27976143360138,2.0678539276123,-72.9532470703125,334.970245361328,0.117232657968998,-103.802833557129,56.804313659668,1.37552499771118,0.109156079590321,0.078124113380909
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,7.40283679962158,0.765014410018921,358.513031005859,2.0,0.723586976528168,0.276413023471832,-0.737380504608154,0.281682193279266,-57.2201309204102,-209.561676025391,0.25131094455719,-26.815393447876,3.0,13.7671957015991,0.234985619783401,0.15365169942379
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,3.27433037757874,0.824673354625702,381.099304199219,3.0,0.287189722061157,0.712810277938843,-0.329087913036346,0.816802442073822,-28.7346324920654,196.688415527344,0.341551572084427,-13.2788915634155,16.9228973388672,9.4935531616211,0.175326615571976,0.183410257101059
-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%2C4-5H2,0.965891659259796,1.0,459.908813476562,0.0,0.373853296041489,0.626146733760834,-0.247201681137085,0.414024770259857,-16.061092376709,116.031967163086,0.1916214376688,-7.38663768768311,13.2812767028809,8.81331539154053,0.0,0.196880087256432
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.260672390460968,0.682960510253906,313.242065429688,4.0,0.424024760723114,0.575975239276886,-0.58040714263916,0.78839772939682,-47.1546516418457,69.6925888061523,0.288075983524323,-21.6276340484619,14.2900695800781,14.8739910125732,0.317039489746094,0.172683864831924
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,2.04139041900635,0.586580514907837,166.99299621582,3.0,0.344920933246613,0.655079066753387,-0.321910589933395,0.611377477645874,-26.9024124145508,88.2985916137695,0.349160969257355,-7.65882015228271,9.56844902038574,13.6725988388062,0.413419485092163,0.295053899288177
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,2.21462845802307,0.876408398151398,265.763946533203,1.0,0.217343702912331,0.782656311988831,-0.100540861487389,0.362048417329788,-15.0368375778198,171.426605224609,0.805164992809296,-4.55980253219604,10.6616563796997,30.1761245727539,0.123591616749763,0.17561212182045
-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%29,0.455641716718674,0.871199309825897,552.393493652344,3.0,0.322549045085907,0.677450954914093,-0.659994304180145,1.38618838787079,-38.8809700012207,225.029418945312,0.169092744588852,-24.652904510498,31.6605548858643,2.19108414649963,0.128800675272942,0.1354059278965
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,11.5477418899536,0.815506517887115,322.294036865234,0.0,0.548641741275787,0.451358258724213,-0.440083086490631,0.362048894166946,-25.1815853118896,-38.4471206665039,0.38794732093811,-9.95194244384766,6.85724210739136,13.1474761962891,0.184493467211723,0.295919209718704
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.511262536048889,0.92099118232727,281.844909667969,0.0,0.341477662324905,0.658522367477417,-0.191611498594284,0.369513064622879,-14.4851770401001,97.0231170654297,0.481271296739578,-4.43280410766602,8.77324199676514,11.6364450454712,0.0790088325738907,0.159382924437523
-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%2C1H3,0.842809319496155,1.0,632.990234375,0.0,0.39507669210434,0.60492330789566,-0.304368674755096,0.46603536605835,-11.2000541687012,132.830856323242,0.0793948397040367,-7.08952474594116,17.4913120269775,1.06116580963135,0.0,0.0817557126283646
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,6.33791589736938,1.0,442.01318359375,1.0,0.498627662658691,0.501372337341309,-0.290131866931915,0.291728883981705,-19.2703132629395,1.213170170784,0.247514575719833,-8.51773262023926,10.2284488677979,15.9728851318359,0.0,0.184891924262047
-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%2C1-6H2,0.93914383649826,0.814679503440857,391.767333984375,5.0,0.172894984483719,0.827105045318604,-0.237903848290443,1.13809812068939,-23.3126125335693,314.599945068359,0.208648279309273,-11.2106914520264,22.0676918029785,6.54221487045288,0.185320496559143,0.157172471284866
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.818971395492554,0.829428374767303,301.252655029297,2.0,0.271444886922836,0.728555142879486,-0.245787709951401,0.659691572189331,-19.6127529144287,166.024795532227,0.343967795372009,-7.12345266342163,18.178897857666,5.45626735687256,0.170571640133858,0.289350479841232
-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,,,
-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%2C3-4H2,0.0,0.82266628742218,389.196624755859,3.0,0.493170499801636,0.506829500198364,-0.596280932426453,0.61279571056366,-34.4238777160645,6.46195316314697,0.230439200997353,-16.2856540679932,16.1816558837891,7.17953538894653,0.177333727478981,0.273214757442474
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,12.8639011383057,0.659794867038727,152.22053527832,1.0,0.258012562990189,0.741987407207489,-0.112962029874325,0.324853956699371,-20.7757625579834,111.657302856445,0.904455125331879,-4.79315328598022,6.559241771698,46.6989936828613,0.340205132961273,0.478992462158203
-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%2C1H3,0.222661718726158,0.633237302303314,377.097351074219,7.0,0.339954435825348,0.660045564174652,-0.86582362651825,1.68105781078339,-54.735538482666,190.616577148438,0.153866082429886,-32.5954055786133,32.8717613220215,6.18728733062744,0.366762697696686,0.11800279468298
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,3.69615602493286,0.915373265743256,470.535278320312,2.0,0.317905336618423,0.682094693183899,-0.326326608657837,0.700163304805756,-18.6373558044434,187.206619262695,0.294637829065323,-9.58028125762939,11.7984838485718,5.80544805526733,0.0846267491579056,0.120897382497787
-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%29,0.0103693204000592,0.627105832099915,674.701416015625,20.0,0.554959654808044,0.445040345191956,-3.19712162017822,2.56387662887573,-126.078857421875,-118.261901855469,0.0622641332447529,-135.647888183594,54.0569686889648,1.47353899478912,0.372894167900085,0.0515727698802948
-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%2C21-22H2,4.75059223175049,0.858595848083496,578.882507324219,3.0,0.327935487031937,0.672064483165741,-0.499144166707993,1.02293610572815,-34.3606147766113,232.018661499023,0.198703557252884,-23.1666145324707,17.264518737793,7.35049200057983,0.141404166817665,0.122992366552353
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,21.2966022491455,0.757800698280334,228.482238769531,0.0,0.223383828997612,0.776616156101227,-0.118802890181541,0.413030087947845,-11.702094078064,166.803436279297,0.501497268676758,-3.52826356887817,9.83886337280273,13.6679439544678,0.242199301719666,0.46529084444046
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.13064432144165,0.862474083900452,445.019653320312,2.0,0.337134957313538,0.662865042686462,-0.40473473072052,0.79577773809433,-25.4258937835693,168.0703125,0.258128225803375,-13.1192607879639,13.7144842147827,3.48446822166443,0.13752593100071,0.103372484445572
-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%2C1H3,1.96220588684082,0.883412659168243,461.004547119141,1.0,0.359392404556274,0.640607595443726,-0.427186787128448,0.761449337005615,-24.6483459472656,146.750762939453,0.291956543922424,-12.8626184463501,15.1972770690918,4.78088998794556,0.116587363183498,0.104474797844887
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.62660217285156,1.0,503.319213867188,1.0,0.385816812515259,0.614183187484741,-0.293893158435822,0.467849612236023,-13.9799957275391,114.941184997559,0.169691041111946,-7.03640079498291,12.55006980896,7.63552045822144,0.0,0.0836502313613892
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,2.78183698654175,0.886762380599976,335.122314453125,2.0,0.332261651754379,0.667738318443298,-0.304339557886124,0.61162394285202,-17.2729339599609,126.782241821289,0.329637408256531,-6.52772998809814,9.61207008361816,7.14554643630981,0.113237604498863,0.135505944490433
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,22.5125560760498,0.763819754123688,254.286407470703,0.0,0.254078239202499,0.745921730995178,-0.130114555358887,0.381989717483521,-12.2468528747559,163.741668701172,0.520833790302277,-4.07715082168579,9.83886337280273,16.6868495941162,0.236180275678635,0.483215779066086
-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%2C1-4H3,0.5514235496521,0.90580815076828,562.993408203125,3.0,0.322541445493698,0.677458524703979,-0.404367297887802,0.849323630332947,-21.524751663208,220.594161987305,0.229445099830627,-13.3784332275391,26.7821407318115,8.7494764328003,0.09419184923172,0.153807818889618
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,5.47738790512085,0.725041031837463,144.635101318359,1.0,0.32304185628891,0.67695814371109,-0.10078351944685,0.211199328303337,-16.7125453948975,70.6011276245117,0.971684873104095,-3.33390855789185,5.33082818984985,53.2972030639648,0.274958938360214,0.373753756284714
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,1.26934349536896,1.0,474.328704833984,0.0,0.438517361879349,0.561482608318329,-0.327712714672089,0.419607073068619,-9.52385997772217,58.3259582519531,0.0818469971418381,-4.51744031906128,13.118483543396,1.09136652946472,0.0,0.0842571407556534
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,6.1199049949646,0.899033188819885,469.248840332031,2.0,0.254144132137299,0.745855867862701,-0.231778740882874,0.680218398571014,-20.0481643676758,256.648101806641,0.43388843536377,-10.4641056060791,21.295726776123,11.3186912536621,0.100966826081276,0.229960754513741
-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%29,0.283418327569962,0.860500395298004,476.661560058594,4.0,0.28024023771286,0.71975976228714,-0.388205260038376,0.997053563594818,-22.8762378692627,243.465377807617,0.198432177305222,-12.6719560623169,22.3889331817627,9.22828388214111,0.139499619603157,0.16689071059227
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.51091206073761,0.988941550254822,442.494201660156,1.0,0.436495900154114,0.563504099845886,-0.248108893632889,0.320301681756973,-6.21559143066406,56.8288269042969,0.493833303451538,-2.78111791610718,14.0052766799927,2.44349122047424,0.0110584301874042,0.11196544021368
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.916633725166321,0.831334292888641,455.640502929688,1.0,0.236373290419579,0.76362669467926,-0.311682254076004,1.00691962242126,-26.0737075805664,288.978820800781,0.260506629943848,-14.2905654907227,19.82448387146,3.94687223434448,0.168665692210197,0.202409699559212
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,1.68193423748016,0.707884132862091,227.761688232422,3.0,0.441437810659409,0.558562159538269,-0.439770489931107,0.556452453136444,-27.8656196594238,37.6847610473633,0.335732817649841,-8.9657621383667,9.27044868469238,10.1732120513916,0.292115867137909,0.23456983268261
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,2.93302989006042,0.8732750415802,304.095489501953,3.0,0.276291608810425,0.723708391189575,-0.232027053833008,0.607763409614563,-15.5320749282837,155.801345825195,0.359111726284027,-5.40864419937134,15.4240703582764,0.552263081073761,0.126724973320961,0.431778222322464
-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,,,
-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%29,0.775791168212891,0.796342492103577,604.838745117188,6.0,0.451236248016357,0.548763751983643,-1.19830131530762,1.45729506015778,-47.6084213256836,74.0741882324219,0.135113060474396,-36.1595916748047,25.2497253417969,0.415569573640823,0.203657537698746,0.11162219196558
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,3.75145578384399,0.676061451435089,232.514297485352,3.0,0.3261878490448,0.6738121509552,-0.350697606801987,0.724442362785339,-31.6388874053955,119.556602478027,0.365571349859238,-10.8813972473145,12.55006980896,16.8242683410645,0.323938518762589,0.195593938231468
-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%29,3.57984781265259,0.807917535305023,372.134857177734,5.0,0.306376665830612,0.69362336397171,-0.405232787132263,0.917429268360138,-24.1590175628662,178.369689941406,0.210286468267441,-11.1278839111328,17.3052768707275,7.07911062240601,0.192082479596138,0.143205851316452
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,7.85290241241455,0.681762635707855,260.308929443359,2.0,0.494753569364548,0.505246460437775,-0.531772017478943,0.543049991130829,-40.4145164489746,4.00636529922485,0.367468804121017,-15.4309711456299,13.5120697021484,6.76045083999634,0.318237364292145,0.195151627063751
-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%2C7-10H2,2.17865538597107,0.822079122066498,508.411041259766,5.0,0.391793876886368,0.60820609331131,-0.803701877593994,1.24763667583466,-39.6577339172363,133.839141845703,0.192262098193169,-24.5261421203613,26.7405185699463,7.1727819442749,0.177920877933502,0.10226733237505
-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,,,
-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,,,
-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%2C2-5H3,0.0626083388924599,0.785573899745941,505.593933105469,8.0,0.282835423946381,0.717164576053619,-0.754640758037567,1.91348600387573,-39.3776359558105,279.533477783203,0.115610256791115,-25.343376159668,41.076587677002,0.217301622033119,0.21442611515522,0.110600642859936
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,9.56480884552002,0.773172378540039,214.438507080078,1.0,0.399974495172501,0.600025534629822,-0.138060033321381,0.207112058997154,-20.4081745147705,55.4839286804199,0.745722830295563,-5.66018486022949,3.93962097167969,46.9137153625488,0.226827636361122,0.416630834341049
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.9479193687439,1.0,356.175018310547,0.0,0.490931421518326,0.509068548679352,-0.170362085103989,0.176656007766724,-17.0932464599609,6.45999813079834,0.377663969993591,-6.0881872177124,5.88603496551514,26.2731113433838,0.0,0.187073335051537
-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,,,
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,3.81820225715637,0.902211904525757,303.190093994141,1.0,0.247146084904671,0.75285392999649,-0.207336157560349,0.631585299968719,-12.9537744522095,169.944122314453,0.413690388202667,-4.35314178466797,11.0948629379272,5.43124055862427,0.0977881029248238,0.148024991154671
-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%2C1-6H2,0.340077251195908,0.448055952787399,243.482757568359,12.0,0.39093229174614,0.609067738056183,-1.33915662765503,2.08638954162598,-76.9151458740234,118.539245605469,0.110938206315041,-41.7972640991211,29.5777263641357,4.08193731307983,0.551944077014923,0.0621478781104088
-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%29,3.93110871315002,0.801854491233826,481.873260498047,5.0,0.370372831821442,0.629627168178558,-0.582276701927185,0.989859879016876,-33.1950492858887,155.798477172852,0.221474170684814,-19.9485149383545,19.3361053466797,7.43003797531128,0.198145493865013,0.139373287558556
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.663190841674805,1.0,737.495483398438,1.0,0.299262017011642,0.700737953186035,-0.263382107019424,0.616723239421844,-16.3469066619873,296.086700439453,0.188587740063667,-12.0557708740234,32.2277946472168,0.827600717544556,0.0,0.0510710850358009
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,5.43753528594971,1.0,301.220977783203,0.0,0.485042601823807,0.514957427978516,-0.166504293680191,0.176773384213448,-25.0772933959961,9.01097106933594,0.5,-7.5538067817688,5.21282815933228,36.4759864807129,0.0,0.198054999113083
-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%2C1-3H3,2.61809802055359,0.757529079914093,431.701629638672,5.0,0.36626398563385,0.63373601436615,-0.643240749835968,1.11298096179962,-38.4718055725098,152.427307128906,0.198576733469963,-21.9243621826172,19.1368980407715,3.89080500602722,0.242470934987068,0.125235885381699
-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,0.880568981170654,0.577044665813446,283.069122314453,2.0,0.498279422521591,0.501720607280731,-0.932997703552246,0.939441084861755,-56.5629730224609,1.6880578994751,0.192016020417213,-27.7469539642334,10.6616563796997,6.38162088394165,0.422955363988876,0.116388998925686
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,3.11002039909363,0.826242685317993,391.862274169922,4.0,0.325539886951447,0.674460113048553,-0.375447958707809,0.777860581874847,-24.1705532073975,165.482437133789,0.241165667772293,-11.4633722305298,14.8920698165894,8.87864398956299,0.173757299780846,0.164234414696693
-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%2C1-3H3,5.81820344924927,0.755492210388184,234.076736450195,1.0,0.357900738716125,0.642099261283875,-0.288957238197327,0.518409788608551,-20.4163188934326,88.0542068481445,0.446386635303497,-6.32565784454346,6.9924488067627,15.4457902908325,0.244507789611816,0.269748449325562
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,2.2383120059967,1.0,362.872436523438,0.0,0.400482922792435,0.599517047405243,-0.191734880208969,0.287024289369583,-10.2825317382812,72.224006652832,0.20497927069664,-3.73124742507935,8.74565601348877,9.553448677063,0.0,0.130218967795372
-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%2C1-2H3,0.286955207586288,0.792635142803192,559.720886230469,7.0,0.275376707315445,0.724623322486877,-0.688998758792877,1.81302392482758,-32.4566612243652,317.236389160156,0.156761556863785,-22.9193382263184,35.0581741333008,3.41525936126709,0.207364857196808,0.118500828742981
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,3.35010957717896,1.0,314.964630126953,1.0,0.229768082499504,0.770231902599335,-0.10723415017128,0.359471887350082,-8.29380893707275,170.226989746094,0.340375989675522,-2.61225652694702,10.3636560440063,1.62403392791748,0.0,0.125258550047874
-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%2C1-3H3,0.0376733429729939,0.937239170074463,580.36083984375,2.0,0.337238073348999,0.662761926651001,-0.495798081159592,0.97437423467636,-24.0106601715088,201.572128295898,0.223976761102676,-14.8679723739624,23.7945194244385,1.21831333637238,0.0627608150243759,0.199655324220657
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.696574330329895,0.744983315467834,271.577423095703,4.0,0.331566512584686,0.668433487415314,-0.351007640361786,0.707626521587372,-26.4989051818848,122.802040100098,0.258414387702942,-9.65995502471924,8.61044883728027,10.0381517410278,0.255016714334488,0.230724766850471
-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%2B1,0.273356348276138,0.902873635292053,1132.58068847656,8.0,0.315533488988876,0.684466540813446,-1.0833615064621,2.35006666183472,-46.5305824279785,462.796142578125,0.109853610396385,-58.3687896728516,64.8066940307617,0.174714609980583,0.0971263647079468,0.0858671367168427
-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,,,
-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%29,0.095782719552517,0.697687804698944,511.098907470703,12.0,0.576364040374756,0.423635989427567,-1.78776609897614,1.31403422355652,-81.3872604370117,-111.882606506348,0.0923783257603645,-59.6211395263672,36.3508987426758,4.07778644561768,0.302312165498734,0.0952768325805664
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.235650613903999,0.904444575309753,291.929321289062,1.0,0.328225523233414,0.671774446964264,-0.223850086331367,0.458150744438171,-15.71275806427,110.887954711914,0.538754999637604,-5.07163715362549,10.6616563796997,16.6166114807129,0.0955554321408272,0.156108051538467
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,0.922247171401978,445.063171386719,5.0,0.292579472064972,0.707420527935028,-0.424829244613647,1.027184009552,-19.8662300109863,200.196319580078,0.18077327311039,-9.58715629577637,22.5313129425049,2.54497361183167,0.0777528360486031,0.120288386940956
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.896884799003601,0.618597149848938,250.490051269531,4.0,0.524484813213348,0.475515186786652,-0.96067750453949,0.870981872081757,-51.7199211120605,-19.829381942749,0.212026298046112,-20.9430732727051,15.6984844207764,5.74239301681519,0.38140282034874,0.114851489663124
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,10.7373580932617,0.742807805538177,268.207733154297,0.0,0.324629843235016,0.675370156764984,-0.268309414386749,0.558199405670166,-20.4845600128174,126.642822265625,0.436047166585922,-7.39641904830933,10.6616563796997,14.8520812988281,0.257192224264145,0.263501137495041
-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%29,5.23851728439331,0.694384932518005,446.561828613281,3.0,0.507305383682251,0.492694646120071,-0.8341925740242,0.810167253017426,-54.7654495239258,-9.3962173461914,0.198138728737831,-35.2198867797852,15.4544839859009,10.4560461044312,0.305615097284317,0.168767645955086
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,6.58232688903809,1.0,353.682800292969,0.0,0.321184992790222,0.678815007209778,-0.0908032283186913,0.191909953951836,-11.6833868026733,126.487586975098,0.491586685180664,-4.13221311569214,8.07244873046875,34.2148933410645,0.0,0.290856301784515
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,1.08064198493958,1.0,417.011901855469,1.0,0.151407480239868,0.848592519760132,-0.0923897475004196,0.517816185951233,-7.0549750328064,290.734466552734,0.266992032527924,-2.94200849533081,21.295726776123,0.047181386500597,0.0,0.0736788734793663
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,6.47141456604004,0.567415118217468,194.457977294922,3.0,0.249131962656975,0.750868022441864,-0.289675086736679,0.873062372207642,-33.4292755126953,171.949203491211,0.338318467140198,-11.4564952850342,12.8480701446533,11.7064342498779,0.432584851980209,0.180464118719101
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.37834310531616,0.696101069450378,270.611511230469,2.0,0.366548836231232,0.633451163768768,-0.390384256839752,0.674642264842987,-27.1270961761475,103.759124755859,0.338392823934555,-10.5457448959351,11.158863067627,12.2294073104858,0.303898930549622,0.205735564231873
-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%29,0.16216616332531,0.768840670585632,313.413024902344,4.0,0.437334835529327,0.562665164470673,-0.606172859668732,0.779888451099396,-37.4541358947754,51.0901260375977,0.2820063829422,-15.2679414749146,16.4764842987061,7.20400524139404,0.231159314513206,0.171884596347809
-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%29,4.22592449188232,0.83649754524231,366.512969970703,2.0,0.228390112519264,0.771609902381897,-0.249132990837097,0.841689109802246,-17.4908409118652,238.012741088867,0.319197446107864,-7.66364431381226,17.4476909637451,8.04498672485352,0.163502424955368,0.200870364904404
-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%29,0.727501690387726,0.724916756153107,407.021148681641,5.0,0.457242161035538,0.54275780916214,-0.757710814476013,0.899421632289886,-44.0379905700684,48.0147285461426,0.197710931301117,-24.7261409759521,29.5117263793945,6.36818933486938,0.275083273649216,0.176587790250778
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.907033026218414,0.819574356079102,377.879333496094,3.0,0.163719952106476,0.836280047893524,-0.218935772776604,1.11832189559937,-17.8114490509033,310.095794677734,0.247911497950554,-8.2122859954834,25.4417610168457,7.30734634399414,0.18042565882206,0.193568557500839
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.498787552118301,0.981361091136932,519.48681640625,3.0,0.340152889490128,0.659847140312195,-0.339432835578918,0.658450305461884,-11.5685930252075,169.231216430664,0.281293779611588,-6.12387323379517,19.6981048583984,2.77540326118469,0.0186388995498419,0.0861977115273476
-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%29,0.631870567798615,0.85438323020935,382.982269287109,2.0,0.210933685302734,0.789066314697266,-0.29626676440239,1.10828256607056,-21.2893695831299,259.151306152344,0.246498793363571,-9.5430841445923,9.68762111663818,2.56230211257935,0.145616754889488,0.115472048521042
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,3.81677603721619,0.883297204971313,275.081848144531,2.0,0.310286611318588,0.689713358879089,-0.250587314367294,0.55701220035553,-14.0613718032837,118.163414001465,0.372716456651688,-4.37907886505127,7.42565584182739,6.77305936813354,0.116702787578106,0.153498813509941
-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%2C1-5H3,0.0280046984553337,0.962956130504608,625.283447265625,3.0,0.238084748387337,0.761915266513824,-0.41487392783165,1.32767331600189,-13.8933935165405,340.142730712891,0.1786098331213,-9.02149963378906,38.7434158325195,0.0305196307599545,0.037043884396553,0.148414939641953
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.99083948135376,0.775496661663055,254.100250244141,3.0,0.296814203262329,0.703185796737671,-0.290229946374893,0.687586903572083,-19.316780090332,133.152236938477,0.342060387134552,-6.32936143875122,13.6432771682739,4.83177995681763,0.224503323435783,0.238686218857765
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,1.0,,,,,,,,,7.24682807922363,,,
-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%29,0.468660026788712,0.798645734786987,485.261566162109,4.0,0.426387399435043,0.573612570762634,-0.758625626564026,1.02056777477264,-53.0658950805664,89.4548416137695,0.185648679733276,-32.2431297302246,22.795726776123,7.0106463432312,0.201354280114174,0.155233219265938
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.592302620410919,0.865025639533997,305.713958740234,1.0,0.221378564834595,0.778621435165405,-0.131928816437721,0.464013308286667,-15.3722076416016,196.938568115234,0.49388512969017,-5.43278503417969,16.2628974914551,23.5593566894531,0.134974345564842,0.261582762002945
-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%29,0.0483014620840549,0.876705348491669,811.508483886719,8.0,0.604841530323029,0.395158439874649,-1.49778127670288,0.978538751602173,-69.7372360229492,-194.089874267578,0.144153594970703,-64.5511703491211,33.9497261047363,2.25793194770813,0.123294673860073,0.120115883648396
-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%29,0.443596869707108,0.613562405109406,329.476196289062,4.0,0.777328431606293,0.222671568393707,-1.58119797706604,0.452946037054062,-75.3759918212891,-297.844573974609,0.162827834486961,-40.4760665893555,8.80882835388184,3.46395230293274,0.386437594890594,0.13060587644577
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.762239158153534,0.787161409854889,352.129852294922,3.0,0.322579771280289,0.677420198917389,-0.350989580154419,0.737081050872803,-28.9227523803711,158.734786987305,0.307399660348892,-12.9383420944214,18.0161056518555,10.8466930389404,0.21283857524395,0.214491844177246
-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%29,0.262869954109192,0.701891899108887,341.302398681641,6.0,0.358010441064835,0.641989529132843,-0.638018429279327,1.14410400390625,-43.2099914550781,138.087860107422,0.18759723007679,-21.0113162994385,18.5408973693848,4.72281980514526,0.298108100891113,0.154790803790092
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0594727918505669,0.999203979969025,443.642608642578,0.0,0.30478036403656,0.69521963596344,-0.218569859862328,0.498569041490555,-10.0007543563843,173.353485107422,0.288316011428833,-4.44029569625854,16.9228973388672,0.101899288594723,0.000796018750406802,0.105061553418636
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,5.24705410003662,0.942534685134888,346.363311767578,1.0,0.364095062017441,0.635904908180237,-0.255271226167679,0.445840239524841,-11.9350023269653,99.884880065918,0.431352555751801,-4.38588285446167,9.17886257171631,9.10904121398926,0.057465311139822,0.177004963159561
-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,1.53026735782623,0.898606181144714,418.984924316406,2.0,0.461898028850555,0.538101971149445,-0.562613189220428,0.655433058738708,-24.1536254882812,35.5309066772461,0.244399026036263,-11.261890411377,14.1244487762451,0.561455309391022,0.101393796503544,0.193092212080956
-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%2C1-5H3,0.15714031457901,0.983741521835327,1596.35290527344,3.0,0.39315927028656,0.60684072971344,-1.00511741638184,1.55139720439911,-52.084789276123,346.748657226562,0.121911883354187,-84.5198669433594,66.9135894775391,0.788124024868011,0.0162585079669952,0.104098469018936
-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%29,0.319453865289688,0.545647025108337,293.813629150391,8.0,0.359658658504486,0.640341341495514,-0.95411342382431,1.69871711730957,-57.5369987487793,151.138748168945,0.148254826664925,-30.9818515777588,20.2941055297852,1.19064044952393,0.454353004693985,0.0891048386693001
-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%2C1-2H3,0.334343910217285,0.901465117931366,707.377807617188,3.0,0.238845854997635,0.761154174804688,-0.515208542346954,1.64186704158783,-32.1999931335449,409.854248046875,0.175373822450638,-25.2672672271729,42.3762092590332,1.07380616664886,0.098534882068634,0.07382932305336
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,3.08110809326172,1.0,325.267242431641,1.0,0.22723776102066,0.77276223897934,-0.0834039598703384,0.283629924058914,-7.71457862854004,177.44123840332,0.443878471851349,-2.50929975509644,10.3636560440063,1.86948192119598,0.0,0.122495785355568
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.32091897726059,0.931143403053284,290.378967285156,0.0,0.25139108300209,0.748608946800232,-0.126369461417198,0.376311331987381,-12.244158744812,155.058395385742,0.546015024185181,-3.81836581230164,10.9596557617188,11.7246150970459,0.0688565745949745,0.141729697585106
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.563558220863342,1.0,465.195983886719,1.0,0.125919342041016,0.874080657958984,-0.0997805967926979,0.69263619184494,-7.08605623245239,348.041656494141,0.205598652362823,-3.29640507698059,27.8549671173096,1.01124846935272,0.0,0.0567370988428593
-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%2C4-5H2,0.740646958351135,0.711038827896118,421.604461669922,7.0,0.315098792314529,0.684901237487793,-0.749090969562531,1.62823009490967,-42.2644577026367,219.271224975586,0.160570204257965,-25.0603523254395,28.2301406860352,2.37788558006287,0.288961201906204,0.0888064578175545
-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%29,1.08291244506836,0.765653312206268,411.273712158203,4.0,0.397728472948074,0.602271556854248,-0.700454711914062,1.06068336963654,-36.7702102661133,109.871124267578,0.223942279815674,-19.7512626647949,10.3912420272827,4.73219537734985,0.234346702694893,0.168795615434647
-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%2C1-2H3,0.112674556672573,0.956365287303925,658.439514160156,3.0,0.310629338026047,0.689370632171631,-0.365479588508606,0.811098158359528,-21.9352016448975,260.756286621094,0.233412593603134,-15.1019744873047,23.1405181884766,6.87998199462891,0.0436347424983978,0.199045017361641
-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%29,0.395814925432205,0.885637521743774,500.948913574219,7.0,0.188584476709366,0.811415493488312,-0.285908907651901,1.23016965389252,-18.3410968780518,352.295959472656,0.186916083097458,-10.3743944168091,20.7040691375732,1.39999055862427,0.114362478256226,0.299379050731659
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,3.27093935012817,0.915956318378448,433.977935791016,2.0,0.553946673870087,0.446053296327591,-0.628898024559021,0.506406188011169,-32.0992698669434,-51.1196365356445,0.264956295490265,-15.2085580825806,10.4520702362061,5.32206010818481,0.0840436592698097,0.10936301201582
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,2.87645220756531,1.0,389.209075927734,0.0,0.524119079113007,0.475880950689316,-0.272386610507965,0.247317090630531,-17.3629245758057,-18.7747135162354,0.243821561336517,-6.75780773162842,8.90844917297363,13.0403833389282,0.0,0.243258088827133
-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%2918,1.01930272579193,0.98393166065216,494.913940429688,0.0,0.98393166065216,0.0160683169960976,-1.77366232872009,0.0289651919156313,-74.1647415161133,-486.831634521484,0.0877137333154678,-37.3045845031738,5.03999996185303,3.32436585426331,0.0160683169960976,0.126115366816521
-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%29,0.561090111732483,0.715998828411102,337.94091796875,5.0,0.345225185155869,0.654774844646454,-0.534394502639771,1.01356470584869,-32.4494094848633,146.102890014648,0.213853999972343,-15.3156442642212,20.5208988189697,4.62255239486694,0.284001171588898,0.174916356801987
-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,,,
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.32451319694519,0.823089599609375,245.697937011719,2.0,0.253396779298782,0.746603190898895,-0.179195076227188,0.527976810932159,-14.4370822906494,147.225524902344,0.441959112882614,-4.30956888198853,11.6196556091309,2.24039578437805,0.176910370588303,0.403482526540756
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.211984843015671,0.98594856262207,332.721374511719,1.0,0.407713204622269,0.592286765575409,-0.268961310386658,0.390721291303635,-23.1832370758057,62.2867851257324,0.458673775196075,-7.8234896659851,14.8452768325806,2.17495822906494,0.0140514327213168,0.0936203524470329
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,5.64454698562622,0.627696335315704,235.665115356445,3.0,0.283936083316803,0.716063916683197,-0.305819183588028,0.771251261234283,-31.5074291229248,162.239990234375,0.366119414567947,-11.8292894363403,12.55006980896,12.7309579849243,0.372303664684296,0.194774657487869
-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%29,0.122179463505745,0.762782156467438,1022.49792480469,16.0,0.430887907743454,0.569112122058868,-2.45032477378845,3.23636269569397,-97.8617935180664,185.287460327148,0.0690142884850502,-131.182250976562,73.4192123413086,0.011792691424489,0.237217828631401,0.0462505519390106
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,2.41691994667053,0.776100039482117,299.289733886719,3.0,0.342326611280441,0.657673358917236,-0.426312863826752,0.81902664899826,-29.6211395263672,121.608100891113,0.315609008073807,-11.4228868484497,14.7364835739136,9.68027687072754,0.223899960517883,0.168862283229828
-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%2C1-3H3,4.63410377502441,0.974563777446747,649.453674316406,1.0,0.528777003288269,0.471222996711731,-0.806154608726501,0.718409836292267,-43.1173706054688,-38.354248046875,0.177592813968658,-28.7336101531982,25.5923118591309,0.0,0.0254362374544144,0.273385167121887
-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,,,
-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%2C17H2,0.754255592823029,0.860834181308746,460.073425292969,3.0,0.58117401599884,0.418825954198837,-0.764406740665436,0.550873517990112,-40.8120040893555,-86.7670440673828,0.228440493345261,-21.8120040893555,11.4884490966797,4.46074867248535,0.139165803790092,0.148967191576958
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,9.89346885681152,0.681380271911621,209.230728149414,2.0,0.457277029752731,0.542722940444946,-0.4012131690979,0.476183086633682,-28.0862102508545,26.2377891540527,0.39274725317955,-8.62440299987793,9.29282760620117,14.2384996414185,0.318619757890701,0.250124216079712
-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%29,0.346109837293625,0.590819895267487,333.381561279297,8.0,0.442375421524048,0.557624578475952,-1.25656533241272,1.58392989635468,-67.6038589477539,65.0315475463867,0.138348758220673,-38.1467819213867,22.7653121948242,4.23945713043213,0.409180074930191,0.083375409245491
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,12.3852586746216,0.85925543308258,327.736358642578,1.0,0.362539708614349,0.637460291385651,-0.210306853055954,0.369786441326141,-20.7760009765625,104.859939575195,0.513765335083008,-7.92436170578003,9.70365619659424,27.5802917480469,0.140744581818581,0.245679840445518
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,6.23883295059204,0.731523513793945,200.114807128906,2.0,0.423854947090149,0.576145052909851,-0.202351003885269,0.275055259466171,-20.8672542572021,41.6603240966797,0.504935622215271,-5.70842456817627,7.74403476715088,30.6057147979736,0.268476486206055,0.486229360103607
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,2.57689356803894,1.0,265.785583496094,1.0,0.204740449786186,0.795259535312653,-0.0709718093276024,0.275671035051346,-6.70016574859619,156.951461791992,0.479591101408005,-1.78080725669861,10.3636560440063,2.01989269256592,0.0,0.128855422139168
-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%29,2.41535997390747,0.902305901050568,421.364440917969,3.0,0.492420375347137,0.507579624652863,-0.672688066959381,0.693396866321564,-30.629825592041,7.07915353775024,0.20823435485363,-14.3037071228027,15.9944839477539,0.110394142568111,0.0976941287517548,0.104883171617985
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,4.01581907272339,0.894052982330322,376.611907958984,1.0,0.381207853555679,0.618792176246643,-0.350779145956039,0.569399058818817,-19.0939960479736,100.080291748047,0.335337489843369,-8.04317665100098,11.0948629379272,8.00292587280273,0.10594704002142,0.134866386651993
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,1.19537198543549,1.0,273.42138671875,1.0,0.350259065628052,0.649740934371948,-0.132980063557625,0.246681973338127,-11.1173696517944,81.8847503662109,0.405615746974945,-3.0397264957428,8.47524166107178,3.07021713256836,0.0,0.281850904226303
-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%2C1-4H3,3.03933548927307,0.946662664413452,742.928405761719,3.0,0.286113291978836,0.713886737823486,-0.478483110666275,1.19387233257294,-28.3422737121582,335.7109375,0.204955026507378,-22.2426433563232,35.6897621154785,2.51569819450378,0.0533373169600964,0.182491928339005
-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%2C1-3H3,0.0,0.974678754806519,518.588134765625,3.0,0.219252198934555,0.780747830867767,-0.312437176704407,1.11257553100586,-8.9542760848999,298.749694824219,0.254213362932205,-4.76421785354614,29.2665538787842,0.781888484954834,0.0253212247043848,0.0930694490671158
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.154931992292404,0.767170488834381,296.374176025391,4.0,0.325664728879929,0.674335241317749,-0.374858826398849,0.776198625564575,-25.5409984588623,134.698791503906,0.290560126304626,-9.86702728271484,15.9212770462036,5.38690948486328,0.232829496264458,0.205271109938622
-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%2B1,1.58721709251404,0.660694003105164,310.464050292969,4.0,0.407854855060577,0.592145144939423,-0.782185077667236,1.13561737537384,-44.8554878234863,86.5990982055664,0.190218016505241,-21.0778617858887,18.3141040802002,5.83431720733643,0.339305967092514,0.114248722791672
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,36.1973991394043,1.0,323.579528808594,0.0,0.553120970726013,0.446878999471664,-0.072863407433033,0.0588680058717728,-11.7885541915894,-34.3777275085449,0.5,-3.81453466415405,0.839999973773956,42.0889625549316,0.0,0.5
-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%2B1,0.182728365063667,0.902467966079712,1130.10095214844,7.0,0.464522510766983,0.535477519035339,-1.50690531730652,1.73708248138428,-65.7739639282227,88.8522491455078,0.113147720694542,-82.3643798828125,57.3606605529785,0.0199948530644178,0.0975320115685463,0.0908816307783127
-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%29,0.114807717502117,0.739957451820374,575.177124023438,12.0,0.634938418865204,0.365061610937119,-1.99285519123077,1.14580392837524,-89.0791397094727,-209.778213500977,0.0908154621720314,-69.2422027587891,36.3508987426758,2.83202171325684,0.260042518377304,0.0951677933335304
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,3.07657122612,0.968538284301758,445.58251953125,4.0,0.321386843919754,0.678613126277924,-0.436545521020889,0.921772420406342,-25.4579772949219,164.344360351562,0.222961068153381,-11.7121133804321,30.232105255127,0.0,0.0314617417752743,0.242115512490273
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,4.24452686309814,0.854195475578308,385.074554443359,0.0,0.327741920948029,0.672258079051971,-0.321752369403839,0.659972429275513,-26.0158500671387,155.309188842773,0.321401596069336,-11.7280435562134,14.7640695571899,10.5078191757202,0.14580449461937,0.162219822406769
-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%2C3-6H2,0.414054751396179,0.798539757728577,430.22900390625,5.0,0.37413626909256,0.62586373090744,-0.658905625343323,1.10223245620728,-38.4590110778809,135.623123168945,0.223942279815674,-20.7205486297607,21.2084846496582,8.46310424804688,0.201460257172585,0.168795615434647
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,3.41522264480591,0.944211781024933,292.109405517578,1.0,0.296912312507629,0.703087687492371,-0.177347227931023,0.419957846403122,-9.17331504821777,125.65788269043,0.505981922149658,-2.83793497085571,9.17886257171631,8.7328052520752,0.0557882338762283,0.207780539989471
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,6.83211660385132,0.839624404907227,266.733947753906,2.0,0.255847424268723,0.744152545928955,-0.177079290151596,0.515049159526825,-17.8511276245117,155.1259765625,0.564998209476471,-5.67099046707153,10.3636560440063,16.0744171142578,0.160375580191612,0.303674966096878
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0558777935802937,0.696536421775818,260.245849609375,4.0,0.307357281446457,0.692642748355865,-0.46059849858284,1.03797829151154,-32.0165214538574,143.95361328125,0.262275755405426,-11.9622850418091,16.9228973388672,7.98469877243042,0.303463608026505,0.140327051281929
-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%29,5.09374284744263,0.857550263404846,444.389251708984,2.0,0.357657998800278,0.6423419713974,-0.36859929561615,0.661992192268372,-22.0022945404053,147.525466918945,0.337852209806442,-11.4017601013184,15.5316905975342,11.9597082138062,0.142449706792831,0.21260978281498
-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%2C1H3,0.0912726745009422,0.913923978805542,586.199768066406,4.0,0.311322212219238,0.688677787780762,-0.568293988704681,1.25712656974792,-22.8434200286865,242.039566040039,0.170793071389198,-14.6519937515259,27.6121406555176,1.07494246959686,0.0860760360956192,0.161237567663193
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.69581770896912,1.0,333.848815917969,0.0,0.28448486328125,0.71551513671875,-0.125546783208847,0.315765917301178,-5.67500019073486,143.898956298828,0.139904662966728,-1.89459204673767,10.9320697784424,1.97111630439758,0.0,0.140554934740067
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.49760687351227,1.0,303.878143310547,0.0,0.429331928491592,0.570668041706085,-0.191052585840225,0.253947108983994,-10.5720615386963,42.9489593505859,0.323617517948151,-3.21261835098267,8.61044883728027,15.538613319397,0.0,0.248024508357048
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,5.0258846282959,1.0,305.127868652344,0.0,0.414845168590546,0.585154831409454,-0.139491230249405,0.196757674217224,-11.2712545394897,51.9662284851074,0.293559193611145,-3.43917393684387,6.559241771698,13.8572931289673,0.0,0.181896656751633
-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%2C2-3H3,0.439899384975433,0.861078560352325,528.461120605469,3.0,0.255293548107147,0.744706451892853,-0.397757947444916,1.16028344631195,-28.9003982543945,300.362457275391,0.189779549837112,-17.7367515563965,34.4417953491211,0.0972847118973732,0.138921454548836,0.166522175073624
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,3.72454738616943,0.929725170135498,450.501342773438,1.0,0.421887964010239,0.578112006187439,-0.42758584022522,0.585919797420502,-23.1291961669922,75.6988754272461,0.305756390094757,-11.2073278427124,12.6080703735352,4.17093801498413,0.0702748596668243,0.122446238994598
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.26855373382568,0.946754097938538,267.288970947266,0.0,0.867691218852997,0.132308781147003,-0.669248998165131,0.102049574255943,-36.8977088928223,-207.614212036133,0.216338753700256,-10.417013168335,5.54220676422119,8.36537265777588,0.0532458908855915,0.557038903236389
-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%29,0.0,0.859581708908081,495.453186035156,2.0,0.55349600315094,0.44650399684906,-0.800600707530975,0.645842790603638,-39.1005592346191,-61.6689987182617,0.186718568205833,-22.5371208190918,16.1590690612793,8.39638423919678,0.140418320894241,0.322192192077637
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,26.1707324981689,1.0,350.703155517578,0.0,0.665422797203064,0.334577172994614,-0.234111845493317,0.11771234869957,-27.5260772705078,-116.028602600098,0.384534329175949,-9.6534824371338,2.35320711135864,32.1631278991699,0.0,0.531400680541992
-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%2C1-3H3,0.636082708835602,0.757064640522003,518.253479003906,2.0,0.259551376104355,0.740448653697968,-0.694073677062988,1.9800546169281,-51.0967826843262,329.201293945312,0.134424090385437,-34.978630065918,29.9453125,4.62834882736206,0.242935359477997,0.0814542099833488
-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%2C7H2,2.01274991035461,0.93819785118103,417.151245117188,2.0,0.270499438047409,0.729500532150269,-0.210059106349945,0.566501080989838,-15.1978054046631,204.085815429688,0.339541614055634,-6.75740528106689,17.1496906280518,9.33030414581299,0.0618021637201309,0.107928685843945
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,4.64492702484131,0.829196393489838,340.515838623047,1.0,0.420718848705292,0.579281151294708,-0.412960261106491,0.568598508834839,-29.6928901672363,65.1148300170898,0.365456938743591,-12.1936120986938,7.15524196624756,10.3973913192749,0.170803606510162,0.221953719854355
-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%29,3.83832931518555,0.613220512866974,462.120513916016,9.0,0.478650093078613,0.521349906921387,-1.16107940673828,1.26465785503387,-63.429370880127,32.178394317627,0.135082826018333,-47.800121307373,26.3368988037109,4.02396774291992,0.386779457330704,0.121322743594646
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.801674783229828,1.0,426.927673339844,3.0,0.316093742847443,0.683906257152557,-0.211712688207626,0.458065450191498,-9.12042713165283,157.029327392578,0.279443323612213,-3.89376258850098,14.0052766799927,2.10695314407349,0.0,0.130058914422989
-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,,,
-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%2920,0.0,0.916942179203033,470.344207763672,1.0,0.934030890464783,0.0659690871834755,-1.69446420669556,0.119677253067493,-78.8795318603516,-445.271087646484,0.161628842353821,-40.4611434936523,5.15799999237061,6.8860969543457,0.0830577984452248,0.125341817736626
-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%2C1H3,0.733098685741425,0.911200404167175,514.002380371094,3.0,0.474051356315613,0.525948643684387,-0.678001046180725,0.752225935459137,-30.8899173736572,29.274923324585,0.200345665216446,-17.4248065948486,17.0856914520264,9.01487445831299,0.0887995958328247,0.143894895911217
-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%29,0.321641862392426,0.896018326282501,711.829284667969,2.0,0.422144562005997,0.577855408191681,-0.589643716812134,0.807137727737427,-25.0433769226074,123.702339172363,0.247099101543427,-19.8953628540039,26.9245548248291,0.499634236097336,0.10398168861866,0.189398601651192
-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%2C15H2,1.25652873516083,0.807973921298981,379.514770507812,3.0,0.445845276117325,0.554154694080353,-0.54639208316803,0.679127395153046,-32.4109764099121,50.8741989135742,0.246772617101669,-15.2238130569458,11.0948629379272,5.56006097793579,0.19202609360218,0.158551320433617
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.11349511146545,1.0,335.285125732422,0.0,0.207384586334229,0.792615413665771,-0.0904580354690552,0.345726937055588,-3.48425889015198,196.219192504883,0.134284555912018,-1.16822028160095,13.118483543396,1.46962773799896,0.0,0.142807096242905
-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%29,0.349654465913773,0.734054744243622,301.627044677734,4.0,0.461232632398605,0.538767397403717,-0.647199690341949,0.755996108055115,-42.498233795166,31.8594398498535,0.278909027576447,-17.4627532958984,16.4764842987061,7.79209566116333,0.265945255756378,0.168458580970764
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,1.68538045883179,0.482881516218185,256.508728027344,1.0,0.40045952796936,0.59954047203064,-0.945335149765015,1.41529083251953,-59.7449569702148,105.752662658691,0.163337752223015,-31.7367763519287,17.2208976745605,3.98183274269104,0.517118513584137,0.0923461243510246
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,5.89416646957397,1.0,221.862640380859,0.0,0.392721384763718,0.60727858543396,-0.0759061574935913,0.117376305162907,-11.8524713516235,47.6022300720215,0.74269026517868,-2.62962055206299,6.75603485107422,59.5255889892578,0.0,0.234540984034538
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.948734402656555,0.919822692871094,647.936645507812,2.0,0.390592932701111,0.609407067298889,-0.509158670902252,0.794394552707672,-25.3183555603027,154.13591003418,0.26088547706604,-17.834623336792,21.7128982543945,0.312048316001892,0.0801773220300674,0.281941384077072
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,6.10759115219116,0.89618456363678,245.597381591797,1.0,0.16635750234127,0.833642482757568,-0.0700173079967499,0.35086727142334,-10.8777275085449,182.867965698242,0.838823616504669,-2.98101687431335,8.47524166107178,23.8648548126221,0.10381542891264,0.210752800107002
-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%29,0.562134325504303,0.692263960838318,412.45556640625,3.0,0.489972174167633,0.510027825832367,-0.949220836162567,0.988074600696564,-52.2902946472168,11.9493017196655,0.180604815483093,-31.1549129486084,20.8464832305908,0.127662017941475,0.30773600935936,0.141862466931343
-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%29,5.1198582649231,0.888391196727753,485.051177978516,5.0,0.360677778720856,0.639322221279144,-0.531211793422699,0.941603660583496,-26.5824604034424,152.136596679688,0.212946712970734,-14.513710975647,17.7181053161621,3.67527389526367,0.111608773469925,0.127654105424881
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.5940625667572,0.825511395931244,250.952117919922,2.0,0.436291486024857,0.563708543777466,-0.280894368886948,0.362928360700607,-23.0171909332275,38.7342681884766,0.413182497024536,-6.99713277816772,10.8192415237427,11.2200288772583,0.174488604068756,0.206047922372818
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,2.35012888908386,0.553359568119049,208.852798461914,4.0,0.337613552808762,0.662386476993561,-0.416483074426651,0.817125856876373,-32.8594398498535,122.57804107666,0.320731967687607,-12.4020366668701,11.4568634033203,10.2667083740234,0.446640402078629,0.189187541604042
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,7.01915311813354,1.0,398.754821777344,0.0,0.763677895069122,0.2363221347332,-0.453240662813187,0.140256524085999,-33.5096092224121,-210.28564453125,0.212180733680725,-13.3621187210083,5.37962102890015,11.3906116485596,0.0,0.327744632959366
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,4.75494909286499,0.803149163722992,285.321624755859,1.0,0.513920843601227,0.486079186201096,-0.511064887046814,0.483377933502197,-29.1227149963379,-9.8908462524414,0.360040187835693,-10.3459491729736,7.15524196624756,9.75111293792725,0.19685086607933,0.219104617834091
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,9.30436325073242,0.67683333158493,166.812118530273,2.0,0.467328459024429,0.532671511173248,-0.201433077454567,0.229597985744476,-21.49462890625,16.1044330596924,0.55928498506546,-5.29755926132202,5.55762100219727,34.8718643188477,0.323166698217392,0.537925243377686
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.232241541147232,0.939185619354248,313.390197753906,2.0,0.29345029592514,0.70654970407486,-0.192425936460495,0.463310092687607,-12.682559967041,137.844223022461,0.412310391664505,-4.23195362091064,16.5120697021484,8.22117900848389,0.0608143955469131,0.20513291656971
-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%29,4.25915431976318,0.854863822460175,542.199523925781,4.0,0.406607985496521,0.593392014503479,-0.717824399471283,1.04757225513458,-38.4275398254395,118.468238830566,0.223086312413216,-24.3727645874023,22.574104309082,7.94155645370483,0.145136207342148,0.118845582008362
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.593722403049469,0.912135004997253,602.115051269531,4.0,0.221018940210342,0.778981029987335,-0.335082083940506,1.18099653720856,-19.519868850708,368.319793701172,0.186916083097458,-12.8853797912598,43.7025871276855,0.287450522184372,0.0878650024533272,0.299379050731659
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,2.08746123313904,0.965168237686157,580.254211425781,2.0,0.33411180973053,0.66588819026947,-0.368139803409576,0.733706295490265,-18.4471340179443,199.462249755859,0.231967225670815,-11.0903224945068,19.3361053466797,4.85755109786987,0.0348317660391331,0.0757920667529106
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,8.81116199493408,0.944487690925598,246.666397094727,0.0,0.75119948387146,0.248800501227379,-0.503869473934174,0.16688372194767,-32.7857475280762,-131.208648681641,0.251916706562042,-8.56246376037598,6.21541404724121,9.54003620147705,0.0555123053491116,0.607757329940796
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.62185728549957,1.0,329.852386474609,0.0,0.509154200553894,0.490845799446106,-0.25333559513092,0.244226023554802,-15.61767578125,-6.0390739440918,0.254671931266785,-5.15152788162231,6.72203493118286,11.4158554077148,0.0,0.254047274589539
-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%2C1-3H3,2.9080855846405,0.677567422389984,321.692047119141,2.0,0.301902770996094,0.698097229003906,-0.490668267011642,1.13458442687988,-36.4773216247559,188.103225708008,0.237814456224442,-17.3185195922852,21.4309329986572,6.07509899139404,0.322432607412338,0.134002491831779
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,9.38074493408203,0.869953095912933,315.630828857422,2.0,0.511546194553375,0.488453805446625,-0.445714950561523,0.425594359636307,-28.2390632629395,-8.3782262802124,0.324997246265411,-10.2455167770386,9.66203498840332,11.4480628967285,0.130046918988228,0.216791942715645
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.210259944200516,0.93214762210846,290.299407958984,2.0,0.230744495987892,0.769255518913269,-0.153737187385559,0.512528657913208,-14.683744430542,167.708877563477,0.5671706199646,-4.57296943664551,12.2796564102173,11.9850616455078,0.0678523853421211,0.092858575284481
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.965093851089478,0.919569075107574,366.625335693359,0.0,0.362267196178436,0.637732803821564,-0.206489279866219,0.363502353429794,-14.997802734375,109.826072692871,0.604933142662048,-5.97951173782349,10.6616563796997,19.3985137939453,0.0804309025406837,0.138233885169029
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,1.33329236507416,1.0,361.771881103516,1.0,0.168195709586143,0.831804275512695,-0.0846733674407005,0.41874834895134,-6.83126974105835,240.074935913086,0.32366344332695,-2.4713613986969,16.9228973388672,0.0,0.0,0.0892886519432068
-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%2C1-4H3,1.14022278785706,0.971898972988129,604.052551269531,2.0,0.306197285652161,0.693802714347839,-0.332759022712708,0.753988146781921,-10.5688352584839,240.903701782227,0.258293598890305,-6.5687198638916,28.0105533599854,2.54847049713135,0.0281010288745165,0.0585708767175674
-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%2C6H2,1.88814032077789,1.0,435.538543701172,1.0,0.28298208117485,0.717017948627472,-0.232022687792778,0.587897419929504,-16.4821224212646,189.039337158203,0.208086460828781,-7.17859983444214,16.3544845581055,10.2757987976074,0.0,0.10408665984869
-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,,,
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,1.37178456783295,0.90208637714386,210.427276611328,1.0,0.39585679769516,0.60414320230484,-0.199822917580605,0.304962962865829,-18.1790561676025,48.5864143371582,0.717675685882568,-4.2405800819397,7.80203485488892,16.3917484283447,0.0979136228561401,0.29079881310463
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.559846520423889,0.821502685546875,293.332366943359,3.0,0.365662783384323,0.634337186813354,-0.322968482971191,0.560272812843323,-25.3883571624756,95.93505859375,0.337355077266693,-9.0653715133667,14.4660701751709,11.0966510772705,0.178497329354286,0.164832636713982
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,11.2147340774536,0.532720923423767,152.189483642578,2.0,0.755949676036835,0.244050309062004,-0.649113059043884,0.209559246897697,-42.6541328430176,-146.241119384766,0.382776528596878,-12.1855745315552,3.98441410064697,14.1604518890381,0.467279106378555,0.354477733373642
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,4.47254991531372,0.884075939655304,392.678375244141,0.0,0.274948716163635,0.725051283836365,-0.256162464618683,0.675511240959167,-19.7007007598877,199.921234130859,0.338667839765549,-8.7504243850708,16.9504833221436,8.71896743774414,0.115924082696438,0.170934543013573
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,2.37354874610901,0.852697491645813,320.871856689453,2.0,0.239316254854202,0.76068377494812,-0.249841600656509,0.794139325618744,-18.5554122924805,196.191696166992,0.332431435585022,-6.98244047164917,11.5280704498291,5.43421316146851,0.147302508354187,0.118950508534908
-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%2C16-17H2,3.28197312355042,0.92272162437439,476.159790039062,2.0,0.469755828380585,0.530244171619415,-0.566512107849121,0.639459311962128,-31.7275867462158,31.2143077850342,0.249430686235428,-16.372652053833,12.6384840011597,5.23794031143188,0.077278345823288,0.102954588830471
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.43547379970551,0.787160515785217,315.338409423828,3.0,0.429280608892441,0.570719361305237,-0.42142191529274,0.560271441936493,-29.9439601898193,56.6607093811035,0.340709775686264,-11.995623588562,13.6432771682739,10.7315492630005,0.212839499115944,0.237734392285347
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,4.41022253036499,0.869306683540344,370.041320800781,1.0,0.280669033527374,0.719330966472626,-0.229766219854355,0.588871419429779,-19.8815422058105,186.727035522461,0.425884425640106,-8.46305751800537,13.2812767028809,8.84182643890381,0.130693346261978,0.151603564620018
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,12.6905031204224,0.950823247432709,316.0634765625,0.0,0.254326730966568,0.745673298835754,-0.120813973248005,0.354220539331436,-10.788104057312,163.328674316406,0.455862015485764,-3.58607721328735,11.3928632736206,7.45191669464111,0.0491767749190331,0.215010657906532
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.746717870235443,1.0,455.310607910156,1.0,0.186290144920349,0.813709855079651,-0.133493989706039,0.583097815513611,-8.50973129272461,285.670867919922,0.227353751659393,-3.87457132339478,25.6685543060303,0.0,0.0,0.0627406388521194
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.40755867958069,0.88392698764801,316.246185302734,2.0,0.419146567583084,0.580853402614594,-0.349077999591827,0.483752369880676,-22.2427272796631,57.8545227050781,0.363095372915268,-7.95787191390991,6.75244903564453,7.79595613479614,0.116073034703732,0.149083182215691
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,4.97719097137451,0.668871760368347,206.639663696289,0.0,0.367445319890976,0.632554650306702,-0.336306184530258,0.578948855400085,-24.7950191497803,81.9022598266602,0.390879392623901,-7.66011476516724,8.74565601348877,13.4583473205566,0.331128269433975,0.238082319498062
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,3.0,,,,,,,,,16.9592418670654,,,
-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%29,2.30035495758057,0.855375528335571,484.611114501953,4.0,0.461804389953613,0.538195610046387,-0.598934769630432,0.69800990819931,-24.7171249389648,43.2792663574219,0.214430093765259,-14.0034322738647,17.078483581543,8.38696765899658,0.144624456763268,0.146045953035355
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,10.8689489364624,0.798667550086975,303.936462402344,2.0,0.302504688501358,0.697495341300964,-0.259622603654861,0.598620653152466,-22.4128894805908,150.3154296875,0.459469020366669,-8.52932453155518,12.55006980896,14.7731409072876,0.201332449913025,0.244436547160149
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.616844117641449,0.831818103790283,186.350967407227,1.0,0.196818992495537,0.803180992603302,-0.0805374160408974,0.328657925128937,-14.277886390686,135.842376708984,0.910916030406952,-3.19865345954895,8.47524166107178,34.3210716247559,0.168181896209717,0.192297324538231
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0261548198759556,0.724462389945984,296.151489257812,4.0,0.447620034217834,0.552379965782166,-0.691695034503937,0.853577613830566,-38.4415512084961,42.8245887756348,0.250213623046875,-15.7144412994385,15.694483757019,6.09255886077881,0.275537580251694,0.138611242175102
-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%2C1H3,4.31987953186035,0.874322950839996,437.878265380859,3.0,0.338230490684509,0.661769509315491,-0.372789651155472,0.729386687278748,-23.3394508361816,162.034744262695,0.351813137531281,-11.6888599395752,19.3361053466797,5.63081216812134,0.125677064061165,0.191071271896362
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.24998354911804,0.414259552955627,120.973403930664,2.0,0.39023095369339,0.60976904630661,-0.418002873659134,0.65316504240036,-32.729061126709,64.110221862793,0.32166463136673,-9.55764484405518,7.01282787322998,11.4508047103882,0.585740447044373,0.249284565448761
-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%29,1.82117080688477,0.761903762817383,383.190185546875,4.0,0.454080492258072,0.54591953754425,-0.685994029045105,0.824738264083862,-38.2025489807129,46.189323425293,0.221331477165222,-19.2135047912598,17.4040699005127,9.23428916931152,0.238096222281456,0.155670285224915
-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%2C1H3,0.348211467266083,0.994011104106903,850.824768066406,1.0,0.309616684913635,0.690383315086365,-0.443907737731934,0.989825546741486,-23.8628845214844,325.917572021484,0.239826425909996,-20.4254589080811,28.3665542602539,1.22939717769623,0.0059888893738389,0.0527256280183792
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.66756284236908,1.0,434.946258544922,2.0,0.375718891620636,0.624281108379364,-0.301076948642731,0.500258684158325,-10.4094686508179,108.111206054688,0.187132000923157,-4.52755975723267,12.2520704269409,1.78021204471588,0.0,0.10720743983984
-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,0.693982303142548,1.0,501.810150146484,0.0,0.757606744766235,0.242393255233765,-0.704870820045471,0.225520610809326,-44.4929733276367,-258.539367675781,0.137276440858841,-22.3270263671875,6.8928279876709,8.94274520874023,0.0,0.131352126598358
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,4.24905776977539,1.0,386.349609375,0.0,0.447406709194183,0.552593290805817,-0.210388392210007,0.259851306676865,-26.6452217102051,40.6387901306152,0.359306991100311,-10.2943706512451,7.39924192428589,26.5011253356934,0.0,0.142974570393562
-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%29,5.80898952484131,0.906705439090729,450.542449951172,3.0,0.259050101041794,0.740949869155884,-0.310695290565491,0.888668417930603,-17.7858276367188,239.456283569336,0.244077041745186,-8.83778762817383,19.9045181274414,8.34603691101074,0.0932945758104324,0.156769096851349
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,5.31384134292603,0.5443195104599,186.250961303711,6.0,0.455680519342422,0.5443195104599,-0.664373219013214,0.7936070561409,-41.1795845031738,30.3297863006592,0.190814688801765,-14.0905065536499,8.53924179077148,6.85634708404541,0.455680519342422,0.129911124706268
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,11.0486373901367,1.0,227.379013061523,0.0,0.487429320812225,0.512570679187775,-0.0951182544231415,0.100024409592152,-11.5717744827271,5.71661853790283,0.561984598636627,-2.631178855896,4.56962108612061,48.7474060058594,0.0,0.394191086292267
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,10.2631206512451,1.0,221.852035522461,0.0,0.466782182455063,0.533217787742615,-0.103130906820297,0.11780920624733,-12.9726419448853,14.7388801574707,0.631549954414368,-2.87800717353821,3.69962096214294,49.3531455993652,0.0,0.369666755199432
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,5.8033504486084,1.0,281.622711181641,0.0,0.364042401313782,0.635957598686218,-0.134895518422127,0.235653400421143,-6.33160638809204,76.5774993896484,0.16666667163372,-1.78312420845032,6.559241771698,2.88803458213806,0.0,0.16666667163372
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,13.4286870956421,0.62893944978714,198.523590087891,2.0,0.29842883348465,0.70157116651535,-0.201705977320671,0.474187105894089,-24.2496185302734,127.25114440918,0.464630216360092,-7.65434789657593,11.6196556091309,15.2698907852173,0.37106055021286,0.398696184158325
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,2.32576060295105,0.747004806995392,250.486389160156,3.0,0.301986038684845,0.698013961315155,-0.33565154671669,0.775828838348389,-24.4180870056152,132.796478271484,0.354784846305847,-8.18789672851562,14.7364835739136,5.08224630355835,0.252995222806931,0.189088404178619
-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,,,
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,7.9897665977478,0.632141649723053,163.740005493164,2.0,0.38664385676384,0.613356113433838,-0.244167566299438,0.387337535619736,-22.7978782653809,58.7239761352539,0.552041709423065,-5.90520286560059,5.46603488922119,19.8405609130859,0.367858350276947,0.346942931413651
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.12166857719421,1.0,384.243408203125,0.0,0.891472697257996,0.108527325093746,-0.671814262866974,0.0817862451076508,-43.023365020752,-300.841583251953,0.16666667163372,-16.5314464569092,2.51999998092651,9.4163999557495,0.0,0.16666667163372
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.921889185905457,1.0,350.766204833984,0.0,0.572668075561523,0.427331924438477,-0.230176255106926,0.171760335564613,-20.7173023223877,-50.9790153503418,0.324440598487854,-7.26692962646484,5.21282815933228,23.2771835327148,0.0,0.180951297283173
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,18.1458721160889,0.736091554164886,202.449340820312,0.0,0.736091554164886,0.263908445835114,-0.491590589284897,0.176248341798782,-33.8008842468262,-129.865844726562,0.25,-9.29635334014893,4.81199979782104,11.8067922592163,0.263908445835114,0.5
-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%2C1-6H3,12.8542509078979,0.800665080547333,685.375854492188,2.0,0.188937872648239,0.811062097549438,-0.28606966137886,1.22802412509918,-30.4847927093506,532.54345703125,0.205830737948418,-26.0952339172363,37.8566246032715,7.01660537719727,0.199334934353828,0.170805588364601
-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%2C1-2H3,3.4053041934967,0.779561042785645,475.164154052734,0.0,0.324590861797333,0.675409138202667,-0.439488589763641,0.91448849439621,-35.1794357299805,213.833511352539,0.266177982091904,-21.4428462982178,21.8641395568848,13.334005355835,0.220438987016678,0.160849094390869
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,2.21427822113037,0.626524865627289,224.47346496582,3.0,0.767536878585815,0.232463121414185,-0.998860478401184,0.302523851394653,-50.1163215637207,-191.708053588867,0.279274672269821,-17.955846786499,7.4136209487915,5.18563365936279,0.373475134372711,0.2411278039217
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.491510897874832,0.893934190273285,364.356231689453,2.0,0.458638370037079,0.541361629962921,-0.359881430864334,0.424792170524597,-23.4187355041504,33.7169380187988,0.347589910030365,-9.54517841339111,11.3216562271118,14.5019855499268,0.106065802276134,0.325604110956192
-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%2C1-2H3,1.86498737335205,0.959383726119995,539.852294921875,2.0,0.388687431812286,0.611312568187714,-0.41713684797287,0.656056702136993,-13.5729694366455,125.272804260254,0.281612873077393,-7.63760995864868,16.1713123321533,1.4929530620575,0.0406162887811661,0.115643985569477
-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,,,
-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%2C1-6H3,0.0,0.876979053020477,567.901062011719,8.0,0.20792718231678,0.792072832584381,-0.609521448612213,2.32189631462097,-25.3558216094971,378.272338867188,0.131751582026482,-16.4195461273193,45.7198295593262,2.82535791397095,0.123020932078362,0.102167271077633
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.411999017000198,0.996319770812988,430.564300537109,1.0,0.367190808057785,0.632809162139893,-0.261233508586884,0.450204491615295,-14.100266456604,114.788230895996,0.370579421520233,-6.09349679946899,21.1248989105225,0.589381098747253,0.00368023570626974,0.136465519666672
-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%2C1H3,0.380713582038879,0.894685447216034,514.912170410156,3.0,0.24105978012085,0.75894021987915,-0.235320717096329,0.740871667861938,-23.9676990509033,298.052185058594,0.300791144371033,-13.793966293335,18.1076908111572,8.05221843719482,0.105314575135708,0.168137207627296
-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,,,
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.7399491071701,1.0,358.068542480469,0.0,0.414990037679672,0.58500999212265,-0.198680281639099,0.280078887939453,-10.5186834335327,60.8787956237793,0.20497927069664,-3.7664098739624,8.74565601348877,9.71460723876953,0.0,0.130218967795372
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.637042939662933,0.969385147094727,507.322418212891,2.0,0.497109800577164,0.502890169620514,-0.37079393863678,0.375105500221252,-14.5750226974487,3.02512454986572,0.35941955447197,-7.62775850296021,17.3784847259521,2.32887148857117,0.0306148659437895,0.177689522504807
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.705592572689056,0.753166735172272,253.710479736328,3.0,0.38445708155632,0.615542888641357,-0.335912138223648,0.537819027900696,-24.8294353485107,77.8431777954102,0.382809549570084,-8.3640022277832,9.27044868469238,12.5917892456055,0.246833264827728,0.267099261283875
-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%29,1.22014999389648,0.828845679759979,472.089813232422,4.0,0.237190544605255,0.762809455394745,-0.364181011915207,1.1712132692337,-27.5265522003174,299.37939453125,0.227035135030746,-15.6784362792969,25.3321056365967,2.4311044216156,0.171154320240021,0.0847240909934044
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.12959289550781,0.8484628200531,292.545104980469,2.0,0.223429277539253,0.776570737361908,-0.157857894897461,0.54866498708725,-16.611307144165,190.720001220703,0.560007393360138,-5.72748327255249,12.55006980896,13.9229307174683,0.151537165045738,0.296840280294418
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.671187281608582,0.809143602848053,316.812774658203,5.0,0.184665754437447,0.815334260463715,-0.260123521089554,1.14849460124969,-21.1533298492432,246.932464599609,0.268623769283295,-8.28239154815674,31.4708976745605,5.90587759017944,0.190856382250786,0.276905447244644
-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%29,1.36675357818604,0.875317454338074,357.782409667969,4.0,0.210162177681923,0.789837837219238,-0.234267950057983,0.880432844161987,-16.3797550201416,236.940032958984,0.339600324630737,-6.69515705108643,13.9912424087524,3.81054401397705,0.124682538211346,0.258689552545547
-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%29,3.81402516365051,0.733559310436249,306.513519287109,3.0,0.316420823335648,0.683579206466675,-0.429087311029434,0.926978051662445,-24.2159156799316,153.415008544922,0.255200922489166,-10.1184797286987,15.694483757019,2.78358006477356,0.266440689563751,0.162802949547768
-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%2C1-3H3,1.81648206710815,0.788820087909698,621.454406738281,6.0,0.356247186660767,0.643752813339233,-0.945279717445374,1.70815789699554,-49.2319412231445,226.504913330078,0.14790241420269,-38.7862930297852,45.1034507751465,0.808721780776978,0.211179912090302,0.0793351083993912
-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%29,0.101378425955772,0.854921460151672,515.941772460938,2.0,0.286449044942856,0.713550925254822,-0.465758711099625,1.16021525859833,-23.6275787353516,257.754333496094,0.2025196403265,-14.2591524124146,26.9245548248291,0.968944907188416,0.145078539848328,0.179089859127998
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.51953148841858,0.900205969810486,445.544952392578,2.0,0.375973373651505,0.624026656150818,-0.39620915055275,0.657613277435303,-22.5633640289307,122.770660400391,0.286995559930801,-11.1674365997314,14.078483581543,6.12821960449219,0.0997940301895142,0.117761731147766
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.03557348251343,0.835536241531372,441.620788574219,1.0,0.522830963134766,0.477169007062912,-0.675124764442444,0.616162121295929,-38.7202644348145,-24.1345252990723,0.297167658805847,-20.4655075073242,14.7640695571899,5.72098588943481,0.164463758468628,0.163438007235527
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,5.75311088562012,0.913152515888214,291.095306396484,1.0,0.330027043819427,0.669972956180573,-0.135472178459167,0.275015950202942,-10.9693813323975,108.368156433105,0.643164932727814,-3.49682569503784,6.78603506088257,17.8062038421631,0.0868474617600441,0.203332528471947
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.796945035457611,1.0,317.913970947266,0.0,0.4717136323452,0.528286337852478,-0.245496019721031,0.274938404560089,-14.0791721343994,17.985258102417,0.243461221456528,-4.47596549987793,8.90844917297363,9.86636924743652,0.0,0.24844266474247
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.529414594173431,0.996866583824158,240.12043762207,0.0,0.885923504829407,0.114076510071754,-0.263603329658508,0.0339430533349514,-21.165168762207,-185.918792724609,0.333333343267441,-5.09816455841064,4.96320676803589,23.9483604431152,0.00313343852758408,0.701427280902863
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,10.6589765548706,0.838837385177612,263.934661865234,3.0,0.383679449558258,0.616320550441742,-0.26064521074295,0.418685436248779,-25.1159572601318,73.1990051269531,0.397013247013092,-7.90257120132446,14.9512424468994,9.39568996429443,0.161162629723549,0.394151657819748
-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%29,3.57292485237122,0.411908745765686,172.445190429688,2.0,0.511112213134766,0.488887816667557,-0.755882322788239,0.723014771938324,-50.0788040161133,-9.30421161651611,0.241906017065048,-20.9654426574707,9.70365619659424,8.86641216278076,0.588091254234314,0.191587507724762
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.455763429403305,0.73469603061676,251.626129150391,3.0,0.435133934020996,0.564866065979004,-0.404527574777603,0.52513462305069,-21.8886051177979,44.4319801330566,0.241771131753922,-7.49663066864014,15.6548633575439,4.00186014175415,0.26530396938324,0.256616741418839
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.54392027854919,0.980751633644104,450.202301025391,1.0,0.507162988185883,0.492837011814117,-0.431079357862473,0.418902546167374,-16.4842929840088,-6.57617139816284,0.30444672703743,-7.56691741943359,12.55006980896,2.69000887870789,0.0192483607679605,0.157541796565056
-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%29,3.55279922485352,0.812064945697784,325.636871337891,5.0,0.265141367912292,0.734858632087708,-0.389333128929138,1.0790650844574,-22.486234664917,188.35595703125,0.236307725310326,-9.01694774627686,21.9761047363281,6.40001678466797,0.187935069203377,0.14925642311573
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.50170278549194,1.0,314.330444335938,0.0,0.512004733085632,0.487995237112045,-0.145225003361702,0.138414934277534,-22.8243198394775,-7.54692363739014,0.5,-7.17437839508057,6.95282793045044,40.1812171936035,0.0,0.168603703379631
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,1.0,283.464630126953,0.0,0.660478055477142,0.339521944522858,-0.335987955331802,0.172716230154037,-31.753288269043,-90.9797058105469,0.336679548025131,-9.00093460083008,6.72603511810303,21.7295932769775,0.0,0.192337721586227
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.36587476730347,0.890755593776703,392.668090820312,1.0,0.364071995019913,0.63592803478241,-0.34842187166214,0.608591794967651,-23.654878616333,119.841163635254,0.386612564325333,-10.4276819229126,14.7640695571899,14.6106510162354,0.109244413673878,0.109954178333282
-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%29,5.31699800491333,0.783872842788696,345.802276611328,2.0,0.358984440565109,0.641015529632568,-0.358922243118286,0.640904545783997,-32.5920257568359,124.416862487793,0.344647526741028,-14.3778381347656,15.8520698547363,17.8930568695068,0.216127142310143,0.219496220350266
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.18329691886902,0.91327303647995,340.713409423828,1.0,0.210896834731102,0.789103150367737,-0.181637525558472,0.679624915122986,-12.2890329360962,215.710586547852,0.402958989143372,-4.58465147018433,13.2812767028809,5.01493120193481,0.0867269858717918,0.144185394048691
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.429298520088196,0.929743826389313,345.329467773438,3.0,0.458485543727875,0.541514456272125,-0.431046426296234,0.509106278419495,-23.7623844146729,30.8389530181885,0.293269574642181,-8.825927734375,12.0528631210327,7.65282678604126,0.0702561810612679,0.206829950213432
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.711578965187073,0.756698131561279,276.975372314453,3.0,0.357863008975983,0.642136991024017,-0.332204759120941,0.596096694469452,-25.295503616333,104.053237915039,0.360305935144424,-9.25895118713379,11.4568634033203,9.8198766708374,0.243301838636398,0.251407712697983
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.432815730571747,0.925824344158173,491.481719970703,3.0,0.420535922050476,0.579464077949524,-0.407821983098984,0.56194531917572,-19.835901260376,84.3683547973633,0.287227511405945,-10.5300569534302,18.9028987884521,10.6666078567505,0.0741756781935692,0.229376956820488
-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%29,1.31276762485504,0.780280113220215,524.569091796875,6.0,0.383344411849976,0.616655588150024,-0.89608895778656,1.44146680831909,-53.2436866760254,156.851150512695,0.168481737375259,-35.7948303222656,31.8037605285645,8.60791492462158,0.219719916582108,0.0937473028898239
-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,5.4253077507019,0.858739018440247,485.605651855469,3.0,0.41498464345932,0.58501535654068,-0.512389659881592,0.722329914569855,-26.0253448486328,96.150131225586,0.232068702578545,-14.7169914245605,14.7364835739136,10.9842462539673,0.141260966658592,0.166679427027702
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,5.68786811828613,0.856622874736786,286.399627685547,1.0,0.306303411722183,0.693696618080139,-0.226784437894821,0.513607025146484,-15.1146783828735,129.519378662109,0.524178326129913,-5.0533766746521,10.9320697784424,14.6443719863892,0.143377125263214,0.284417122602463
-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%2C1H3,0.515366852283478,0.761526107788086,488.523193359375,3.0,0.278378754854202,0.721621215343475,-0.532442152500153,1.38021159172058,-45.3651847839355,284.342468261719,0.182227268815041,-29.1020164489746,24.8848972320557,2.0810399055481,0.238473877310753,0.145022705197334
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.268052846193314,0.998376071453094,232.009658813477,0.0,0.894708871841431,0.105291128158569,-0.303726375102997,0.0357431247830391,-23.3293495178223,-183.450454711914,0.36738058924675,-5.42143869400024,3.22320699691772,24.4497299194336,0.00162394519429654,0.710292398929596
-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,,,
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,1.02874183654785,0.75333434343338,229.842819213867,3.0,0.237276673316956,0.762723326683044,-0.206859081983566,0.664946317672729,-20.0393447875977,160.31413269043,0.354584604501724,-6.11401796340942,22.1088638305664,4.52397871017456,0.246665686368942,0.359123289585114
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.268908262252808,0.998352408409119,228.677963256836,0.0,0.896074771881104,0.103925243020058,-0.322938948869705,0.0374539159238338,-24.6569652557373,-181.446090698242,0.333333343267441,-5.6478099822998,2.35320711135864,22.854040145874,0.00164756597951055,0.712559044361115
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,7.34485101699829,0.768458604812622,364.897521972656,2.0,0.725611090660095,0.274388879537582,-0.739443182945251,0.279619455337524,-57.8875617980957,-214.259918212891,0.25131094455719,-27.4875297546387,3.0,13.722785949707,0.231541410088539,0.15365169942379
-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%29,0.67336505651474,0.697180867195129,462.108764648438,9.0,0.267872542142868,0.73212742805481,-0.72354781627655,1.97754192352295,-51.544864654541,307.719665527344,0.133460089564323,-34.1652145385742,27.405725479126,1.81677842140198,0.302819132804871,0.101959869265556
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.97927975654602,1.0,323.238494873047,1.0,0.290215462446213,0.709784507751465,-0.130574136972427,0.319347232580185,-13.6004304885864,135.620880126953,0.358532518148422,-4.39618301391602,12.6436557769775,1.71066391468048,0.0,0.101787149906158
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,1.0,377.83935546875,0.0,0.807959854602814,0.192040130496025,-0.801792681217194,0.190574288368225,-50.4914703369141,-232.718704223633,0.16666667163372,-19.0776653289795,9.07924175262451,8.81879997253418,0.0,0.108260042965412
-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%29,0.0104127936065197,0.77051442861557,1072.89929199219,20.0,0.49293452501297,0.50706547498703,-2.8279390335083,2.90900731086731,-129.907867431641,19.6765556335449,0.0604786351323128,-180.889617919922,62.2617950439453,0.595937550067902,0.229485541582108,0.0517889857292175
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.408151656389236,0.776561081409454,577.232421875,6.0,0.478508323431015,0.521491646766663,-1.03256106376648,1.1253137588501,-61.5651588439941,31.9503154754639,0.174460753798485,-45.7625389099121,19.0696907043457,5.76836395263672,0.223438948392868,0.136614233255386
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.55934751033783,1.0,300.897033691406,1.0,0.200943648815155,0.799056351184845,-0.0792213156819344,0.315025091171265,-6.74524545669556,179.970336914062,0.414612054824829,-2.02962422370911,12.55006980896,0.439607977867126,0.0,0.113325379788876
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.35864877700806,0.959777534008026,261.145935058594,0.0,0.959777534008026,0.040222454816103,-0.406477183103561,0.017034687101841,-27.649600982666,-250.201812744141,0.25,-7.52318143844604,1.67999994754791,16.1352195739746,0.040222454816103,0.5
-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%29,1.18093907833099,0.853742837905884,1133.76428222656,13.0,0.485695600509644,0.514304399490356,-1.88989949226379,2.00121974945068,-86.2508087158203,37.992259979248,0.0736392587423325,-114.540451049805,57.0782089233398,2.93812441825867,0.146257162094116,0.0776234716176987
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.15070247650146,0.823728263378143,324.013702392578,4.0,0.194580465555191,0.805419504642487,-0.248093768954277,1.0269250869751,-18.9670143127441,240.273681640625,0.273766398429871,-7.46067905426025,22.0108985900879,2.51828765869141,0.176271736621857,0.204412758350372
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.1326642036438,0.942358791828156,308.165588378906,1.0,0.240650430321693,0.759349584579468,-0.149114221334457,0.470515727996826,-8.5348892211914,169.622467041016,0.487739443778992,-2.79103803634644,11.3652772903442,9.19367218017578,0.0576412305235863,0.200294524431229
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.530605375766754,0.663611769676208,233.563827514648,4.0,0.328105688095093,0.671894311904907,-0.480401486158371,0.983765363693237,-32.1919860839844,120.99934387207,0.269324749708176,-11.3302450180054,14.7364835739136,2.93763422966003,0.336388200521469,0.143624931573868
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,6.99708938598633,0.91865074634552,309.703399658203,1.0,0.499720633029938,0.500279366970062,-0.310983270406723,0.311331003904343,-29.3422546386719,0.18837283551693,0.542313277721405,-9.89211177825928,7.12882804870605,14.8730220794678,0.0813492238521576,0.240013495087624
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,1.18212246894836,0.787247002124786,388.331420898438,4.0,0.326169013977051,0.673830986022949,-0.405996978282928,0.838747203350067,-25.9981880187988,171.493927001953,0.31678780913353,-12.8243274688721,14.9632768630981,9.44577980041504,0.212753012776375,0.1898432970047
-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%2922,0.379932433366776,0.997300386428833,683.843688964844,0.0,0.888367235660553,0.111632786691189,-1.12260770797729,0.141067579388618,-58.9604682922363,-532.602722167969,0.239429712295532,-40.4288864135742,14.8159999847412,0.443214595317841,0.00269963592290878,0.100675337016582
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.622359037399292,0.689959704875946,261.287536621094,3.0,0.33377793431282,0.666222035884857,-0.372938215732574,0.744386076927185,-30.5097198486328,125.896484375,0.353002548217773,-11.5540227890015,13.5080699920654,9.56050968170166,0.310040295124054,0.257008939981461
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.442587018013,0.819574892520905,355.269653320312,4.0,0.50330126285553,0.496698766946793,-0.633599460124969,0.625287652015686,-33.6666679382324,-2.86204814910889,0.227560520172119,-14.5938415527344,22.6784496307373,4.49110078811646,0.180425122380257,0.363705605268478
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,8.15478038787842,0.836573898792267,248.57926940918,2.0,0.234960407018661,0.765039622783661,-0.161662995815277,0.526380598545074,-15.0012922286987,157.507537841797,0.573127329349518,-4.45747852325439,10.3636560440063,12.50266456604,0.163426086306572,0.304902225732803
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.10833883285522,1.0,314.33740234375,0.0,0.522175908088684,0.477824091911316,-0.185099765658379,0.169378027319908,-24.0019836425781,-13.9414396286011,0.476484477519989,-7.54472064971924,5.21282815933228,35.8941497802734,0.0,0.231378927826881
-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%29,2.00019669532776,0.659994065761566,303.046508789062,3.0,0.493332296609879,0.506667673587799,-0.729701697826385,0.749426424503326,-44.3344650268555,6.12315225601196,0.235716879367828,-20.3568572998047,14.9608631134033,4.45739793777466,0.340005934238434,0.192733287811279
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.86601424217224,1.0,413.763732910156,1.0,0.465346902608871,0.534653067588806,-0.297540307044983,0.341854304075241,-19.6386909484863,28.676383972168,0.243063971400261,-8.12577819824219,12.55006980896,0.644294202327728,0.0,0.0909933969378471
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,7.46517467498779,0.865841448307037,289.864349365234,2.0,0.247297883033752,0.752702116966248,-0.178661271929741,0.543792426586151,-13.7704591751099,169.198028564453,0.541738331317902,-4.61004161834717,12.55006980896,10.4293909072876,0.134158566594124,0.290908664464951
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,2.78345060348511,0.663681149482727,221.305267333984,4.0,0.458409577608109,0.541590452194214,-0.450483649969101,0.532226324081421,-34.1202392578125,27.7367534637451,0.353954076766968,-11.3774337768555,9.36203479766846,12.711145401001,0.336318820714951,0.35262069106102
-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%29,1.67085790634155,0.928140580654144,535.697875976562,3.0,0.517037034034729,0.482962965965271,-0.520423173904419,0.486125916242599,-21.7786273956299,-19.6666488647461,0.259276390075684,-12.5700407028198,16.0432777404785,7.1033091545105,0.0718594044446945,0.276717275381088
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,15.5435647964478,1.0,271.755065917969,0.0,0.606318950653076,0.393681019544601,-0.18059229850769,0.117258012294769,-24.5384349822998,-57.7854423522949,0.5,-6.66844415664673,3.0264139175415,45.0043601989746,0.0,0.500762104988098
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,1.0,471.264282226562,1.0,0.553148090839386,0.446851909160614,-0.762554526329041,0.616017580032349,-42.8914985656738,-50.0935935974121,0.124020770192146,-20.2132320404053,21.9544849395752,3.36888527870178,0.0,0.282481223344803
-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%2C1-2H3,4.73424816131592,0.627745389938354,409.147705078125,4.0,0.401060402393341,0.598939597606659,-0.747040569782257,1.11562287807465,-54.0396575927734,128.972381591797,0.185992956161499,-35.221607208252,21.5064830780029,4.34343194961548,0.372254610061646,0.181154012680054
-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%29,0.493894279003143,0.593768000602722,290.695434570312,9.0,0.318616360425949,0.681383669376373,-0.911067068576813,1.94838154315948,-53.7916526794434,177.602691650391,0.137538269162178,-26.3351802825928,22.707311630249,2.85936164855957,0.406231999397278,0.0746685117483139
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,1.08479964733124,0.993480563163757,350.078552246094,2.0,0.199257969856262,0.800742030143738,-0.138802692294121,0.557795226573944,-7.85764122009277,211.948455810547,0.427636295557022,-2.76884293556213,19.9961051940918,0.98240441083908,0.00651942985132337,0.0682967007160187
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,1.0,288.591796875,0.0,0.363381654024124,0.636618375778198,-0.143156781792641,0.250800311565399,-12.681453704834,78.8538665771484,0.335332036018372,-3.65976309776306,11.0948629379272,16.3971366882324,0.0,0.272137105464935
-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%2C1H3,0.47803395986557,0.890739142894745,599.136901855469,4.0,0.317266434431076,0.682733535766602,-0.496981501579285,1.06946694850922,-24.8351173400879,245.823760986328,0.177294686436653,-16.7048187255859,26.4201393127441,4.5896782875061,0.109260879456997,0.149024114012718
-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,0.633057057857513,0.66194874048233,431.81787109375,2.0,0.41357347369194,0.586426556110382,-0.763948619365692,1.08324098587036,-51.0503807067871,112.759544372559,0.195106759667397,-33.302375793457,18.178897857666,6.81772565841675,0.338051229715347,0.159760817885399
-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,,,
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,3.16130661964417,0.689589500427246,203.681716918945,2.0,0.377169251441956,0.622830748558044,-0.232037082314491,0.383169710636139,-24.7224216461182,72.5602111816406,0.507070124149323,-7.30217838287354,9.43324184417725,14.2530517578125,0.310410499572754,0.429584622383118
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.607078850269318,0.883252203464508,308.102233886719,2.0,0.328510493040085,0.671489536762238,-0.250231981277466,0.511484920978546,-19.7357368469238,119.640350341797,0.391176760196686,-6.88435840606689,13.5080699920654,15.9305868148804,0.11674777418375,0.191126838326454
-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,,,
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,4.16718435287476,0.926343023777008,429.108947753906,2.0,0.367029786109924,0.632970213890076,-0.380510687828064,0.656219005584717,-18.2613773345947,123.191314697266,0.372466444969177,-8.45919895172119,16.9228973388672,5.07034730911255,0.0736569538712502,0.203206539154053
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.662995636463165,1.0,356.922698974609,0.0,0.609131038188934,0.390868991613388,-0.402898460626602,0.25853306055069,-23.8071727752686,-77.9026794433594,0.191561058163643,-8.4973201751709,9.0712423324585,8.77780532836914,0.0,0.198885351419449
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,6.80685043334961,0.938851535320282,354.074310302734,1.0,0.435978353023529,0.564021646976471,-0.250219136476517,0.323706477880478,-14.5042276382446,48.2896842956543,0.526972889900208,-5.47005987167358,6.9924488067627,12.1526556015015,0.0611484460532665,0.216230019927025
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.890227735042572,0.91813737154007,358.718414306641,1.0,0.410102039575577,0.589897990226746,-0.397150218486786,0.57126784324646,-22.8003368377686,70.2466888427734,0.358369529247284,-8.90814399719238,11.2576560974121,4.33753156661987,0.0818626061081886,0.132277294993401
-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%2C5-8H2,1.26866257190704,0.824509382247925,467.506134033203,2.0,0.273107051849365,0.726892948150635,-0.42244815826416,1.12437450885773,-37.9629783630371,257.301727294922,0.239195823669434,-21.5254364013672,22.9688987731934,9.00549793243408,0.175490602850914,0.0680282711982727
-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%29,3.38421607017517,0.837483704090118,384.117828369141,4.0,0.421171069145203,0.578828930854797,-0.580325663089752,0.797560274600983,-27.3293304443359,72.310905456543,0.243494555354118,-12.5347900390625,16.0148620605469,5.97749423980713,0.16251628100872,0.160020217299461
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,3.52529644966125,0.882822811603546,429.921752929688,4.0,0.509676337242126,0.490323662757874,-0.805227637290955,0.774652659893036,-45.9306907653809,-9.42447566986084,0.178247466683388,-22.3675727844238,28.5644836425781,0.182746276259422,0.117177218198776,0.287396132946014
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,7.19846725463867,0.804428696632385,215.068954467773,1.0,0.195571318268776,0.804428696632385,-0.0735285207629204,0.302439272403717,-19.6583003997803,162.781753540039,1.0,-5.25576782226562,6.28882789611816,52.2871971130371,0.195571318268776,0.187773495912552
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,19.0222091674805,0.95227438211441,376.107421875,1.0,0.442519903182983,0.557480096817017,-0.207917287945747,0.261931151151657,-14.0673446655273,45.4043273925781,0.575069785118103,-5.55599594116211,7.92603492736816,10.8398103713989,0.0477255955338478,0.286530375480652
-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%29,0.167612835764885,0.93987089395523,657.295593261719,5.0,0.559203863143921,0.440796136856079,-1.19301044940948,0.940398454666138,-52.0504150390625,-82.8080368041992,0.131987690925598,-36.4012870788574,25.6128978729248,3.98063206672668,0.0601291060447693,0.138939648866653
\ No newline at end of file
+SMILES,RPCG,WNSA-3,FPSA-2,FPSA-3,RPCS,RHSA,THSA,apol,nHBAcc,FNSA-1,PPSA-1,PNSA-1,FNSA-2,FNSA-3,RNCG,DPSA-1,WNSA-1,PNSA-3,bpol,RNCS,RPSA,FPSA-1
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0862621292471886,-68.1642608642578,1.35540270805359,0.0420936718583107,2.4998664855957,0.85373055934906,880.172668457031,64.6894836425781,4.0,0.467279702425003,549.219970703125,481.752502441406,-1.18890190124512,-0.0641302019357681,0.140498638153076,67.4674758911133,496.673553466797,-66.1164703369141,25.6525192260742,1.98461592197418,0.14626944065094,0.532720327377319
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,,,,,29.9155502319336,3.0,,,,,,,,,,15.7444486618042,,,
+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%29,0.12481415271759,-19.0623817443848,0.987083435058594,0.0365253016352654,1.08336532115936,0.881903946399689,536.588806152344,38.069896697998,5.0,0.476017147302628,318.814025878906,289.629577636719,-0.896725177764893,-0.0514916107058525,0.156257629394531,29.1844387054443,176.223266601562,-31.3297424316406,24.7861042022705,1.89126706123352,0.118096061050892,0.523982882499695
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.141034826636314,-21.7262058258057,0.272964149713516,0.0232380870729685,3.25998592376709,1.0,529.982238769531,35.3539657592773,0.0,0.684986531734467,166.951568603516,363.030700683594,-0.593551576137543,-0.0773501619696617,0.147448465228081,-196.079132080078,192.399826049805,-40.994213104248,7.56603479385376,9.45716094970703,0.0,0.315013498067856
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.275024473667145,-7.57893848419189,0.577400028705597,0.0703433454036713,11.213005065918,0.614061057567596,175.477157592773,10.8847579956055,2.0,0.243266001343727,216.248092651367,69.5169067382812,-0.185615807771683,-0.0928090438246727,0.515052974224091,146.731185913086,19.86549949646,-26.521577835083,8.47524166107178,17.9097785949707,0.385938942432404,0.756734013557434
+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%29,0.218649342656136,-24.8353176116943,0.653618633747101,0.0248871278017759,0.818271040916443,0.766674995422363,408.942352294922,33.7275161743164,5.0,0.615073978900909,205.318496704102,328.078796386719,-1.04441845417023,-0.0872907266020775,0.204258933663368,-122.760307312012,174.996353149414,-46.5606384277344,16.7164840698242,5.97993993759155,0.233325019478798,0.384926021099091
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,,,,,,29.5843448638916,3.0,,,,,,,,,,16.4736557006836,,,
+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%29,0.251325368881226,-14.231616973877,0.84653389453888,0.0381335131824017,1.84159564971924,0.621568858623505,232.877365112305,26.6875152587891,5.0,0.426925182342529,214.708557128906,159.952041625977,-0.630644738674164,-0.101386055350304,0.234970092773438,54.7565116882324,59.9277229309082,-37.9853591918945,16.7164840698242,3.96147537231445,0.378431111574173,0.573074817657471
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.202220171689987,-3.52947592735291,0.480106711387634,0.0373480170965195,3.85170459747314,0.956082880496979,302.63916015625,17.1431369781494,2.0,0.205295383930206,251.556350708008,64.9843444824219,-0.124025568366051,-0.0352250076830387,0.519317388534546,186.572006225586,20.5701885223389,-11.1501483917236,12.1168632507324,7.21931505203247,0.0439170934259892,0.794704616069794
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.150138646364212,-8.62620544433594,0.461955517530441,0.0491460934281349,2.46113848686218,0.882175326347351,320.409454345703,19.607551574707,2.0,0.441343814134598,202.90608215332,160.297775268555,-0.364949345588684,-0.0653911381959915,0.364190459251404,42.6083068847656,58.2207679748535,-23.7503147125244,6.75244903564453,7.75511074066162,0.117824696004391,0.558656215667725
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.094676397740841,-4.18335580825806,0.462001144886017,0.0337320379912853,1.6148099899292,1.0,398.778289794922,26.8435153961182,1.0,0.297908425331116,279.978881835938,118.799415588379,-0.19603431224823,-0.0263064224272966,0.251741081476212,161.179458618164,47.374626159668,-10.4904308319092,14.7364835739136,1.11215806007385,0.0,0.702091574668884
+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%2C3-4H2,0.188113421201706,-28.202657699585,0.583929777145386,0.0382685363292694,3.15318202972412,0.792925357818604,460.811553955078,37.9251365661621,3.0,0.592510223388672,236.814239501953,344.339538574219,-0.84906256198883,-0.0835041180253029,0.194431900978088,-107.525299072266,200.114212036133,-48.528736114502,17.6948623657227,5.8306713104248,0.207074642181396,0.407489806413651
+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%2C15-18H2,0.101241655647755,-19.1654376983643,1.32176101207733,0.0656425207853317,1.17804801464081,0.785888910293579,416.599578857422,38.6455154418945,6.0,0.322262227535248,359.268676757812,170.831146240234,-0.628493309020996,-0.0682029873132706,0.154761627316475,188.437515258789,90.5575637817383,-36.1543922424316,12.3944835662842,2.97188520431519,0.214111104607582,0.677737772464752
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.173536017537117,-10.7745342254639,0.749165117740631,0.0495510064065456,7.57813119888306,0.74741542339325,293.042114257812,25.6507225036621,3.0,0.380470097064972,242.90153503418,149.172409057617,-0.460082590579987,-0.0700910463929176,0.324988603591919,93.7291259765625,58.4866142272949,-27.4808731079102,19.4472770690918,8.91285991668701,0.252584606409073,0.619529902935028
+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%2C1H3,0.209171205759048,-12.0360383987427,0.706905961036682,0.0380838811397552,2.71159505844116,0.81425279378891,387.2265625,37.7723083496094,1.0,0.379408180713654,295.129028320312,180.431594848633,-0.432177633047104,-0.0532196238636971,0.264260560274124,114.697448730469,85.8061599731445,-25.3091564178467,15.8296909332275,8.14295959472656,0.185747221112251,0.620591819286346
+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%2C1-4H3,0.141805157065392,-17.7818126678467,1.6094114780426,0.0303865130990744,0.240817368030548,0.913014471530914,738.208251953125,70.7861328125,4.0,0.22378146648407,627.603332519531,180.936157226562,-0.463988482952118,-0.0272002909332514,0.150228843092918,446.667205810547,146.294036865234,-21.9925098419189,47.289867401123,0.0941236317157745,0.0869855433702469,0.77621853351593
+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%29,0.0993306338787079,-16.0176620483398,0.907342672348022,0.0567743927240372,2.17981791496277,0.797045350074768,377.649017333984,32.4751014709473,4.0,0.370970487594604,298.041229248047,175.769989013672,-0.53510582447052,-0.07134909927845,0.209673345088959,122.27124786377,83.2817840576172,-33.8060035705566,16.2648983001709,11.4800491333008,0.202954649925232,0.629029512405396
+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%29,0.0763495489954948,-18.4896354675293,1.49325013160706,0.0407284684479237,0.0144065422937274,0.875843584537506,605.012634277344,52.5286521911621,4.0,0.209108829498291,546.329467773438,144.44758605957,-0.394810080528259,-0.0387482903897762,0.184827923774719,401.881896972656,99.7810745239258,-26.766429901123,33.8073463439941,3.68984651565552,0.124156408011913,0.790891170501709
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.522070586681366,-4.9715313911438,0.144913107156754,0.0499071180820465,17.1736640930176,0.776467084884644,171.505767822266,5.83058595657349,0.0,0.600084662437439,88.3331451416016,132.546478271484,-0.217446371912956,-0.101901106536388,0.623035907745361,-44.2133369445801,29.2768154144287,-22.5078773498535,3.80941390991211,30.7616882324219,0.223532885313034,0.399915307760239
+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%2C2H3,0.14821857213974,-31.0297966003418,0.839400351047516,0.0372320525348186,3.25594592094421,0.867815792560577,646.666564941406,52.8070335388184,1.0,0.428729951381683,425.690856933594,319.474853515625,-0.629957854747772,-0.0558821633458138,0.256248772144318,106.215995788574,238.06169128418,-41.641471862793,26.236967086792,5.50244617462158,0.1321841776371,0.571270048618317
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.5,-10.3288412094116,0.0,0.0,0.0,1.0,305.882202148438,16.6000003814697,0.0,1.0,0.0,305.882202148438,-0.662360489368439,-0.110393412411213,0.16666667163372,-305.882202148438,93.5639266967773,-33.7673797607422,2.51999998092651,8.5507173538208,0.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.280604749917984,-8.60533428192139,0.608515977859497,0.0396923571825027,0.95306122303009,0.72240161895752,244.59489440918,20.0739307403564,3.0,0.340463727712631,223.3095703125,115.276168823242,-0.314126223325729,-0.0750637724995613,0.359317004680634,108.033409118652,39.0308685302734,-25.4155235290527,13.5080699920654,8.62636852264404,0.27759838104248,0.659536242485046
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.219496220350266,-14.1195297241211,0.639615893363953,0.0475168824195862,4.79258155822754,0.792805850505829,348.504669189453,24.8899307250977,2.0,0.360273271799088,281.213562011719,158.370315551758,-0.360210865736008,-0.0730696022510529,0.344647526741028,122.843231201172,69.6170349121094,-32.1202201843262,15.8520698547363,17.7949047088623,0.20719413459301,0.639726758003235
+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%2C1-5H3,0.113335512578487,-32.646598815918,1.689173579216,0.0265724286437035,0.0,0.889497995376587,780.805969238281,61.7825813293457,7.0,0.354890823364258,566.280212402344,311.524993896484,-0.929256916046143,-0.0423683598637581,0.14866216480732,254.755187988281,273.458251953125,-37.1911659240723,41.6174163818359,3.74261713027954,0.110502026975155,0.645109176635742
+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%2C1-2H3,0.178123235702515,-14.8079977035522,0.769690036773682,0.029215382412076,0.0,0.851916491985321,459.032073974609,42.6258964538574,3.0,0.349094212055206,350.722930908203,188.09992980957,-0.412800639867783,-0.0510040111839771,0.23662705719471,162.622985839844,101.3525390625,-27.4821262359619,20.2941055297852,9.11095237731934,0.148083508014679,0.650905787944794
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.249726191163063,-6.10790348052979,0.57173490524292,0.0549926236271858,9.04905700683594,0.854179441928864,349.888702392578,28.5899295806885,0.0,0.34449765086174,268.506652832031,141.113021850586,-0.300473898649216,-0.0364024452865124,0.412481009960175,127.39363861084,57.8026695251465,-14.9111576080322,10.9320697784424,9.6912670135498,0.145820572972298,0.655502319335938
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.155686259269714,-6.64842748641968,0.324976325035095,0.0355733260512352,3.49920439720154,0.915562927722931,297.9599609375,17.8407573699951,1.0,0.396349281072617,196.451538085938,128.987548828125,-0.213375255465508,-0.0627739578485489,0.489779651165009,67.463996887207,41.9775886535645,-20.4291000366211,8.29924201965332,13.4587135314941,0.0844370573759079,0.603650748729706
+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%29,0.0804756805300713,-33.0328750610352,1.68792271614075,0.0716220214962959,1.95831549167633,0.661907911300659,386.488098144531,41.075065612793,8.0,0.353916198015213,377.248413085938,206.651702880859,-0.924621820449829,-0.0968878343701363,0.150420859456062,170.596694946289,120.663955688477,-56.5728149414062,28.9269332885742,5.53897285461426,0.338092118501663,0.646083772182465
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.48702672123909,-7.66564321517944,0.433911830186844,0.0383393242955208,4.57958364486694,0.723054170608521,216.231979370117,12.5531721115112,3.0,0.417422145605087,174.222030639648,124.831619262695,-0.310901641845703,-0.0857137367129326,0.402633428573608,49.3904113769531,37.3313484191895,-25.6330051422119,8.86482810974121,9.26496696472168,0.276945829391479,0.58257782459259
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.421717315912247,-5.12325572967529,0.239652812480927,0.0389539785683155,10.5420532226562,0.860766410827637,219.042373657227,10.853964805603,1.0,0.460761904716492,137.221893310547,117.251762390137,-0.204775750637054,-0.0791152790188789,0.671462893486023,19.9701232910156,29.8374843597412,-20.132755279541,7.74603509902954,23.7907848358154,0.139233574271202,0.539238095283508
+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%2C1-2H3,0.11823546141386,-7.37452745437622,0.706922292709351,0.0380522720515728,2.66007590293884,0.963749468326569,500.347686767578,37.94189453125,3.0,0.326529890298843,349.643981933594,169.523803710938,-0.342749089002609,-0.0273601654917002,0.287922322750092,180.120178222656,88.0112991333008,-14.2045164108276,17.05810546875,5.41872835159302,0.0362505204975605,0.673470079898834
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.362270295619965,-18.5684299468994,0.605652749538422,0.022189237177372,2.38111877441406,0.939623653888702,674.475219726562,29.3546886444092,3.0,0.394918888807297,434.335815429688,283.478393554688,-0.395291984081268,-0.03603720292449,0.301293849945068,150.857437133789,203.484817504883,-25.8680171966553,21.9833126068115,0.403283804655075,0.0603763237595558,0.605081140995026
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.213298976421356,-4.1848611831665,0.403743833303452,0.0354984439909458,1.16718602180481,0.966171205043793,343.201263427734,19.3295516967773,2.0,0.341640889644623,233.860916137695,121.356941223145,-0.209513917565346,-0.033165879547596,0.395191729068756,112.503967285156,43.108154296875,-11.7811126708984,10.5904493331909,4.7488579750061,0.0338287949562073,0.658359110355377
+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%2C1H3,0.133995652198792,-29.5172023773193,1.50231945514679,0.0420743189752102,0.455110102891922,0.771448135375977,504.656860351562,45.4006881713867,3.0,0.262048244476318,482.744598388672,171.423645019531,-0.533476889133453,-0.0689757242798805,0.192374989390373,311.320953369141,112.13990020752,-45.1217269897461,26.1133117675781,6.39355087280273,0.228551849722862,0.737951755523682
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.259644895792007,-8.4384937286377,0.503104567527771,0.0685865804553032,10.0402965545654,0.587421178817749,184.703002929688,16.164758682251,0.0,0.400197744369507,188.595993041992,125.834281921387,-0.335679471492767,-0.0853524953126907,0.429665774106979,62.7617073059082,39.5661087036133,-26.8374080657959,6.559241771698,15.0140552520752,0.412578821182251,0.599802255630493
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0829052925109863,-15.5344905853271,0.994676649570465,0.0607853457331657,1.42687904834747,0.818923056125641,413.183471679688,34.8551025390625,4.0,0.334784507751465,335.631103515625,168.913818359375,-0.50059312582016,-0.0610235296189785,0.201304972171783,166.71728515625,85.224609375,-30.7891120910645,12.6648979187012,3.81822514533997,0.181076928973198,0.665215492248535
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.307224780321121,-10.0380706787109,0.563932538032532,0.0659554451704025,2.99515962600708,0.515467405319214,155.502395629883,9.5579652786255,3.0,0.37023138999939,189.983917236328,111.688659667969,-0.331527352333069,-0.110300771892071,0.363919317722321,78.2952651977539,33.6934051513672,-33.2747192382812,7.38203477859497,15.4941930770874,0.484532564878464,0.62976861000061
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.107013434171677,-2.23121619224548,0.348809093236923,0.0274417325854301,2.08090615272522,1.0,322.386016845703,18.4699306488037,1.0,0.169756859540939,267.658782958984,54.727237701416,-0.0713197588920593,-0.0214678831398487,0.387785345315933,212.931549072266,17.6432971954346,-6.92094564437866,12.55006980896,1.97587132453918,0.0,0.830243110656738
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.242071062326431,-15.4413261413574,0.829474866390228,0.0389963760972023,2.80930066108704,0.90335601568222,416.538177490234,34.115894317627,4.0,0.389449208974838,281.525451660156,179.575347900391,-0.529093325138092,-0.0726261213421822,0.222920119762421,101.950103759766,82.8023300170898,-33.4879608154297,30.232105255127,1.44746065139771,0.0966439843177795,0.610550761222839
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.195751592516899,-14.9579019546509,0.661149919033051,0.0750725120306015,0.554051101207733,0.408362358808517,137.332107543945,15.1219654083252,5.0,0.530622720718384,157.851409912109,178.448226928711,-0.747418284416199,-0.132256746292114,0.237448588013649,-20.5968132019043,60.012077331543,-44.477897644043,8.04203510284424,5.09874868392944,0.591637670993805,0.469377279281616
+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,0.167824178934097,-16.863805770874,0.673561036586761,0.0474473051726818,5.84365510940552,0.739184081554413,354.139709472656,32.3803443908691,2.0,0.481030464172363,248.635925292969,230.459487915039,-0.62432062625885,-0.0734702572226524,0.277091830968857,18.1764278411865,110.412086486816,-35.1992645263672,10.6616563796997,6.41559505462646,0.260815918445587,0.518969535827637
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,14.4047584533691,1.0,,,,,,,,,,8.47524166107178,,,
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.281978189945221,-6.91695594787598,0.471066236495972,0.0536886006593704,1.69375622272491,0.645265936851501,173.23876953125,11.7579650878906,3.0,0.430192351341248,152.97998046875,115.496551513672,-0.355644732713699,-0.0959626734256744,0.404590845108032,37.4834289550781,31.0081157684326,-25.7637271881104,7.08403491973877,12.3979816436768,0.354734063148499,0.569807648658752
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.25693279504776,-5.79710912704468,0.913745701313019,0.0296720340847969,0.226463928818703,0.893603324890137,400.000152587891,35.5742721557617,4.0,0.148689195513725,381.068908691406,66.5571594238281,-0.159594029188156,-0.0289321504533291,0.24514028429985,314.511749267578,29.7927188873291,-12.9507846832275,34.0557250976562,9.69006824493408,0.106396667659283,0.851310789585114
+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%2C1-2H3,0.0797325149178505,-12.682765007019,1.16327571868896,0.0546862035989761,2.07604742050171,0.873271107673645,462.673736572266,39.1126861572266,2.0,0.253101170063019,395.719573974609,134.097259521484,-0.394198596477509,-0.0451816879212856,0.222817689180374,261.622283935547,71.0469818115234,-23.9380168914795,20.0033111572266,2.96339273452759,0.126728862524033,0.746898829936981
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.123332180082798,-1.59000408649445,0.439548999071121,0.0304397791624069,0.0,0.953443944454193,272.369567871094,17.603515625,1.0,0.0980770736932755,257.651611328125,28.017599105835,-0.0477975197136402,-0.0194836985319853,0.77616161108017,229.634002685547,8.00376510620117,-5.56589269638062,15.0344839096069,10.3226623535156,0.0465560518205166,0.901922941207886
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.196872562170029,-1.12822532653809,0.205442175269127,0.0254078172147274,4.55991983413696,1.0,259.706756591797,12.3743438720703,0.0,0.242912411689758,196.620758056641,63.085994720459,-0.0659163519740105,-0.0167274344712496,0.368415772914886,133.534774780273,16.3838596343994,-4.34422779083252,8.74565601348877,8.95611667633057,0.0,0.757087588310242
+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%29,0.103899396955967,-58.3601303100586,1.49629020690918,0.0373040810227394,0.470519423484802,0.736871778964996,686.458923339844,65.7752075195312,5.0,0.405267298221588,554.044250488281,377.541046142578,-1.0196133852005,-0.0672467052936554,0.155744194984436,176.503204345703,351.711669921875,-62.6460380554199,34.7507972717285,5.14508485794067,0.263128221035004,0.594732701778412
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.189249560236931,-11.3653450012207,0.820318102836609,0.0482139587402344,0.428518325090408,0.679718017578125,244.627349853516,21.8407230377197,4.0,0.343033283948898,236.439270019531,123.456085205078,-0.428326725959778,-0.0877465680241585,0.315409749746323,112.983192443848,44.4312705993652,-31.5795822143555,14.9632768630981,9.72805976867676,0.320282012224197,0.656966745853424
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.101118057966232,-6.70181703567505,0.800181925296783,0.0419102534651756,0.683705687522888,0.939465939998627,423.417907714844,30.2991027832031,0.0,0.232744336128235,345.802642822266,104.898025512695,-0.242732390761375,-0.0329925715923309,0.331758260726929,240.904602050781,47.2776069641113,-14.8697748184204,19.1368980407715,4.47839879989624,0.0605340860784054,0.767255663871765
+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,0.17430254817009,-10.1642608642578,0.355893313884735,0.0289503876119852,0.855126440525055,1.0,514.6240234375,36.8651351928711,0.0,0.537754356861115,237.882705688477,276.741302490234,-0.414029181003571,-0.038379181176424,0.164554670453072,-38.8586044311523,142.417724609375,-19.750846862793,11.0948629379272,8.07454681396484,0.0,0.462245643138885
+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%2C1H3,0.103427432477474,-29.4204483032227,1.53441536426544,0.0516677685081959,2.24455428123474,0.800887167453766,582.509033203125,44.4935150146484,2.0,0.271404653787613,529.929016113281,197.400650024414,-0.571575820446014,-0.0556143261492252,0.170732736587524,332.528350830078,143.57536315918,-40.4499473571777,21.7404842376709,4.23990297317505,0.199112832546234,0.728595376014709
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0763963386416435,-4.70550012588501,0.438800603151321,0.0277773439884186,1.11035859584808,1.0,361.0625,21.4719295501709,2.0,0.276534020900726,261.216430664062,99.846061706543,-0.167724952101707,-0.0360945016145706,0.266352832317352,161.370361328125,36.0506706237793,-13.0323705673218,14.1680698394775,1.26300287246704,0.0,0.723465979099274
+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%29,0.129555895924568,-25.8159675598145,1.15013682842255,0.0624717846512794,2.43646621704102,0.566414415836334,288.755523681641,34.1031036376953,6.0,0.458946496248245,275.82666015625,233.968872070312,-0.975598990917206,-0.0993336364626884,0.153296291828156,41.8577880859375,119.276290893555,-50.6398468017578,19.1368980407715,5.54007863998413,0.433585613965988,0.541053533554077
+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,0.125786408782005,-18.7619285583496,0.369927614927292,0.0248578786849976,0.901925325393677,0.98049372434616,522.498840332031,33.6535491943359,0.0,0.632386565208435,195.898849487305,336.994781494141,-0.636367559432983,-0.0660687983036041,0.305923640727997,-141.095916748047,179.582366943359,-35.2076416015625,11.6644487380981,3.18001055717468,0.0195063054561615,0.367613434791565
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.225514903664589,-8.47541809082031,0.747213423252106,0.046171747148037,1.73757421970367,0.774867177009583,298.518188476562,24.1323089599609,3.0,0.277975350618362,278.160583496094,107.090225219727,-0.287672877311707,-0.0571049861609936,0.323197364807129,171.070343017578,41.2565956115723,-21.9997406005859,15.8296909332275,6.2681245803833,0.225132837891579,0.72202467918396
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.218680948019028,-9.11325931549072,0.903627753257751,0.0462884530425072,0.859652578830719,0.71821790933609,273.029266357422,29.8794803619385,3.0,0.238350376486778,289.539733886719,90.6084747314453,-0.282780975103378,-0.0630620047450066,0.279419660568237,198.931274414062,34.4446487426758,-23.9729099273682,18.8825187683105,5.32360410690308,0.281782060861588,0.761649608612061
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.142974570393562,-10.5279750823975,0.257419764995575,0.0324803851544857,4.51883935928345,1.0,389.631439208984,15.4007577896118,0.0,0.45257756114006,213.292999267578,176.338439941406,-0.212819918990135,-0.0693484619259834,0.359306991100311,36.9545555114746,68.7070007324219,-27.0203437805176,7.39924192428589,26.8021373748779,0.0,0.547422468662262
+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%29,0.202459469437599,-11.2570209503174,0.709050893783569,0.0470606684684753,7.47514724731445,0.862969934940338,482.021484375,35.2103080749512,2.0,0.344842553138733,365.945495605469,192.615646362305,-0.37320938706398,-0.0360812842845917,0.321722656488419,173.329849243164,107.587623596191,-20.1536045074463,15.5316905975342,8.27355289459229,0.137030050158501,0.655157446861267
+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%29,0.0970291495323181,-19.1413688659668,1.15312600135803,0.0348738841712475,0.0366172306239605,0.832243144512177,468.440765380859,35.9554824829102,6.0,0.344356924295425,369.038696289062,193.826553344727,-0.605645000934601,-0.0604176931083202,0.154014647006989,175.212158203125,109.09822845459,-34.0070190429688,23.6245193481445,0.381032884120941,0.167756840586662,0.655643045902252
+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%29,0.104883171617985,-11.865686416626,0.750693917274475,0.0501857027411461,2.81908011436462,0.940139949321747,431.576751708984,32.7455177307129,3.0,0.450477868318558,252.261352539062,206.794509887695,-0.61539101600647,-0.0563069246709347,0.20823435485363,45.4668388366699,94.9302291870117,-25.8480243682861,15.9944839477539,0.509039640426636,0.0598600767552853,0.54952210187912
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.143301486968994,-26.3103790283203,0.315167725086212,0.0293501000851393,0.607763111591339,0.904617547988892,500.489166259766,19.131965637207,0.0,0.738557577133179,144.645767211914,408.61474609375,-0.890328049659729,-0.0859543234109879,0.167047291994095,-263.968994140625,226.070404052734,-47.5551338195801,11.0220346450806,6.45567941665649,0.0953824371099472,0.261442422866821
+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%29,0.077561654150486,-114.094429016113,1.81526064872742,0.0343055874109268,0.0623787827789783,0.887926459312439,1206.67761230469,108.576133728027,11.0,0.522436499595642,649.001037597656,709.982727050781,-1.98582696914673,-0.0617782957851887,0.0760462805628777,-60.9817008972168,964.854919433594,-83.955696105957,64.9298629760742,0.0134384874254465,0.112073540687561,0.477563500404358
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.173232227563858,-9.4707384109497,0.156829595565796,0.0182696804404259,0.0,1.0,312.607696533203,16.8939647674561,0.0,0.651039361953735,109.087776184082,203.519927978516,-0.292589575052261,-0.0969135463237762,0.3819200694561,-94.4321517944336,63.621898651123,-30.2959213256836,8.46603488922119,23.1904544830322,0.0,0.348960608243942
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.170945376157761,-4.51359891891479,0.412877321243286,0.0293326992541552,0.548352181911469,1.0,350.482757568359,18.3783435821533,2.0,0.284210503101349,250.871887207031,99.6108856201172,-0.163936570286751,-0.0367442704737186,0.254487782716751,151.261001586914,34.9118995666504,-12.8782329559326,11.9816560745239,0.359773635864258,0.0,0.715789496898651
+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,0.138346612453461,-19.8963890075684,0.83913403749466,0.0559087693691254,4.88763523101807,0.623456418514252,292.246032714844,33.1823425292969,2.0,0.467020779848099,249.834732055664,218.916625976562,-0.735287666320801,-0.090550146996975,0.22842188179493,30.918098449707,102.617469787598,-42.4455070495605,10.6616563796997,5.60097360610962,0.376543611288071,0.532979190349579
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.329684108495712,-2.71954798698425,0.175401628017426,0.0424613542854786,9.45210075378418,0.742524385452271,152.387893676758,6.07737922668457,0.0,0.386654019355774,125.876678466797,79.3527984619141,-0.110573381185532,-0.0645679831504822,0.752966582775116,46.5238800048828,16.2855339050293,-13.2512540817261,4.48262119293213,39.7879486083984,0.257475614547729,0.613345980644226
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.322690218687057,-5.7360987663269,0.449696332216263,0.0350881107151508,2.37467241287231,0.824591279029846,279.514892578125,18.4631366729736,2.0,0.297501981258392,238.128463745117,100.845405578613,-0.190442606806755,-0.0499211028218269,0.437356561422348,137.283065795898,34.1839561462402,-16.9219493865967,12.7768630981445,18.8575038909912,0.175408735871315,0.702498018741608
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.180335879325867,-6.25174808502197,0.3719781935215,0.0378949902951717,2.94018697738647,0.967984676361084,335.716766357422,22.5539646148682,1.0,0.483563423156738,179.110702514648,167.70964050293,-0.348300397396088,-0.0519747398793697,0.370110929012299,11.401068687439,58.1651153564453,-18.0258979797363,11.3460350036621,4.10955142974854,0.0320153273642063,0.516436576843262
+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%2C1-6H2,0.21916376054287,-41.1974449157715,1.02946627140045,0.0373166166245937,2.79297137260437,0.935371041297913,636.181274414062,45.759895324707,4.0,0.504151225090027,337.245544433594,342.892333984375,-1.04670357704163,-0.0890587046742439,0.133162572979927,-5.64679193496704,233.214065551758,-60.5721969604492,33.1041069030762,0.0,0.0646289512515068,0.495848774909973
+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%2C1-3H3,0.0968223810195923,-35.7439804077148,2.24644422531128,0.0254277605563402,0.146156802773476,0.88332200050354,908.901977539062,85.6716537475586,6.0,0.169400155544281,854.653015136719,174.305786132812,-0.45816045999527,-0.0337603464722633,0.11566773802042,680.347229003906,179.353469848633,-34.7380065917969,63.2823486328125,0.474348366260529,0.11667799949646,0.830599844455719
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.113046564161777,-9.88230991363525,0.746357917785645,0.0536118410527706,3.37860989570618,0.90635359287262,455.231872558594,34.4151000976562,2.0,0.320118933916092,341.482086181641,160.785308837891,-0.351419270038605,-0.0391731485724449,0.275504916906357,180.69677734375,80.7572174072266,-19.6753959655762,13.9848976135254,5.97211694717407,0.0936463996767998,0.679881036281586
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.235442072153091,-6.59289407730103,0.635659337043762,0.0329204872250557,0.500012218952179,0.913734257221222,318.112091064453,22.3655166625977,2.0,0.287898629903793,247.914596557617,100.230499267578,-0.256993561983109,-0.0543945655226707,0.438446432352066,147.684097290039,34.8947563171387,-18.9372024536133,14.7364835739136,12.2367277145386,0.0862657651305199,0.712101340293884
+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%2C1-3H3,0.133360251784325,-22.6161670684814,1.26559853553772,0.0432900041341782,3.7202045917511,0.821113288402557,617.415710449219,60.7033767700195,3.0,0.222868472337723,584.3447265625,167.58039855957,-0.36295273900032,-0.0400009043514729,0.239043235778809,416.764312744141,126.007919311523,-30.0776844024658,35.9406242370605,2.98176383972168,0.178886711597443,0.777131497859955
+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%29,0.139542371034622,-28.417797088623,1.0676885843277,0.0366927608847618,0.737254440784454,0.773652136325836,460.402862548828,46.6262741088867,5.0,0.446045339107513,329.660186767578,265.442993164062,-0.859704911708832,-0.0802427604794502,0.171673163771629,64.217170715332,157.965972900391,-47.7527236938477,25.9757251739502,8.74163341522217,0.226347848773003,0.553954660892487
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.15037402510643,-9.50372219085693,0.492585003376007,0.0354742892086506,2.22548294067383,0.96720165014267,519.383056640625,31.3215160369873,2.0,0.497797071933746,269.680755615234,267.314849853516,-0.488263547420502,-0.032957348972559,0.226301282644272,2.36591386795044,143.546905517578,-17.6979522705078,13.118483543396,1.99287176132202,0.0327983200550079,0.502202928066254
+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%2C1H3,0.132862970232964,-5.84145164489746,0.673135936260223,0.0404153652489185,3.16258025169373,0.954529464244843,458.758392333984,36.1751022338867,2.0,0.279333770275116,346.360931396484,134.251190185547,-0.260910779237747,-0.0252889841794968,0.323779463768005,212.109725952148,64.5227432250977,-12.1541919708252,16.6248989105225,6.51315069198608,0.0454705655574799,0.720666229724884
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.129341155290604,-2.88318061828613,0.359091281890869,0.0356970131397247,3.50508189201355,0.910370945930481,255.99739074707,13.1763439178467,1.0,0.175296068191528,231.907730102539,49.2934608459473,-0.0763271376490593,-0.0364617519080639,0.874144494533539,182.6142578125,13.8613796234131,-10.2530879974365,10.6616563796997,22.031759262085,0.089629054069519,0.824703931808472
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.53603196144104,-3.54125213623047,0.347730338573456,0.0577584430575371,25.044361114502,0.72915118932724,208.887435913086,11.8495512008667,0.0,0.246758788824081,215.788772583008,70.6915283203125,-0.113915055990219,-0.0431486628949642,0.577779710292816,145.097244262695,20.25172996521,-12.3612413406372,7.65244913101196,17.8366889953613,0.270848840475082,0.753241240978241
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.258305698633194,-6.80506420135498,0.286620259284973,0.0513781122863293,3.15998959541321,0.86414498090744,238.672012329102,8.23117160797119,1.0,0.49726140499115,138.853591918945,137.3408203125,-0.283497601747513,-0.0892077311873436,0.540284216403961,1.51276683807373,37.9327659606934,-24.6386756896973,4.96882820129395,20.2727584838867,0.13585501909256,0.50273859500885
+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%29,0.211244091391563,-8.52171993255615,0.890467941761017,0.0331658534705639,0.119580149650574,0.87105679512024,413.812896728516,33.4130668640137,3.0,0.20374159514904,378.278442382812,96.7915115356445,-0.227847337722778,-0.0377582721412182,0.298944383859634,281.486938476562,45.982738494873,-17.9378204345703,23.7089328765869,7.68777799606323,0.128943234682083,0.796258389949799
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.222205117344856,-9.5015630722046,0.464401662349701,0.0514527298510075,4.35033464431763,0.794891774654388,263.210906982422,19.1667575836182,1.0,0.526334345340729,156.843948364258,174.284027099609,-0.51604026556015,-0.086656928062439,0.365949690341949,-17.4400768280029,57.7103157043457,-28.6945343017578,7.15524196624756,12.2143859863281,0.205108240246773,0.473665654659271
+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%2C1H3,0.161840945482254,-15.0574588775635,0.628581047058105,0.0304111670702696,1.038294672966,0.881064653396606,422.993682861328,36.7091369628906,2.0,0.482403010129929,248.495101928711,231.598693847656,-0.585840702056885,-0.0653280168771744,0.236823976039886,16.8964023590088,111.189102172852,-31.3635768890381,13.0108633041382,8.5924654006958,0.118935346603394,0.517596960067749
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.149826481938362,-20.3709754943848,0.796575903892517,0.0477287136018276,0.205850079655647,0.751443922519684,403.948425292969,35.8255157470703,4.0,0.422443062067032,310.473236083984,227.089752197266,-0.582640290260315,-0.0704941600561142,0.219285652041435,83.3834838867188,122.075042724609,-37.8950500488281,18.2744846343994,8.37666893005371,0.248556062579155,0.577556967735291
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.421008199453354,-5.57488584518433,0.381706267595291,0.0325346887111664,9.1924877166748,0.79797500371933,252.501098632812,14.5099296569824,1.0,0.23648339509964,241.597503662109,74.8298110961914,-0.118225589394569,-0.0556785687804222,0.780284762382507,166.767700195312,23.6781959533691,-17.6182193756104,10.9320697784424,32.8435592651367,0.202024981379509,0.76351660490036
+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%29,0.173348411917686,-12.9606151580811,0.579489171504974,0.0539855100214481,1.33018410205841,0.8239004611969,335.777862548828,24.2667579650879,3.0,0.572344958782196,174.28938293457,233.257278442383,-0.775549650192261,-0.0780316814780235,0.213544145226479,-58.9678993225098,95.063217163086,-31.801549911499,12.0112419128418,0.693290412425995,0.176099553704262,0.427655041217804
+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%29,0.137058079242706,-33.1222343444824,1.22402930259705,0.0409215465188026,0.517235040664673,0.813293635845184,599.863403320312,50.5966873168945,4.0,0.353537440299988,476.813323974609,260.759674072266,-0.669397175312042,-0.0608849041163921,0.184134274721146,216.053665161133,192.329284667969,-44.9070625305176,23.7233123779297,5.45893621444702,0.186706364154816,0.646462559700012
+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%2C1-2H3,0.108438834547997,-16.5436172485352,0.657045364379883,0.0331419892609119,1.98148250579834,0.922828018665314,611.409423828125,40.6022758483887,2.0,0.425911128520966,380.356201171875,282.182647705078,-0.487455755472183,-0.0376884043216705,0.264067322015762,98.1735305786133,186.956970214844,-24.9700336456299,18.3577251434326,5.45197486877441,0.0771719589829445,0.574088871479034
+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%29,0.084744468331337,-22.8082599639893,1.891770362854,0.0402353890240192,1.43603646755219,0.894786894321442,702.337829589844,67.6345825195312,6.0,0.243320778012276,593.934143066406,190.987808227539,-0.608325183391571,-0.0370202362537384,0.150902643799782,402.946319580078,149.910522460938,-29.0579967498779,41.3854179382324,4.62844657897949,0.10521312057972,0.756679236888885
+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%29,0.164105772972107,-9.15296459197998,0.823629856109619,0.0525703281164169,6.27688503265381,0.877336800098419,398.981842041016,34.4218940734863,3.0,0.281094282865524,326.932983398438,127.831764221191,-0.322041720151901,-0.0442576371133327,0.255763560533524,199.101211547852,58.1333808898926,-20.1268119812012,17.7181053161621,9.62699413299561,0.122663214802742,0.718905746936798
+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%2C1-4H3,0.147186368703842,-12.751971244812,0.78574800491333,0.0318996272981167,2.80347084999084,0.945405006408691,689.545471191406,47.2226524353027,3.0,0.382376849651337,450.472808837891,278.892333984375,-0.48646467924118,-0.023971064016223,0.235096111893654,171.580474853516,203.414352416992,-17.4836597442627,26.9173469543457,7.04186248779297,0.0545949973165989,0.617623150348663
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.246145218610764,-5.75643157958984,0.402865201234818,0.0272131413221359,1.61011457443237,0.898121237754822,306.290740966797,16.1783447265625,2.0,0.318739324808121,232.333709716797,108.701248168945,-0.18848729133606,-0.049494344741106,0.503872752189636,123.632453918457,37.0709266662598,-16.879301071167,11.3216562271118,17.5066623687744,0.101878747344017,0.681260704994202
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.251579195261002,-11.5214719772339,0.929674744606018,0.036987729370594,1.6061007976532,0.851148068904877,453.744567871094,34.546272277832,2.0,0.229401916265488,410.803619384766,122.293502807617,-0.27675798535347,-0.0405410751700401,0.268659442663193,288.510131835938,65.1943130493164,-21.6123313903809,25.1937255859375,7.0466775894165,0.148851945996284,0.77059805393219
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.196890890598297,-8.43781185150146,0.64975243806839,0.0899671390652657,8.39329814910889,0.722816228866577,230.564193725586,11.9207582473755,4.0,0.324642986059189,215.425643920898,103.554748535156,-0.312334895133972,-0.0829281210899353,0.288775503635406,111.870903015137,33.0319366455078,-26.4524459838867,7.21924209594727,16.4234256744385,0.277183800935745,0.675357043743134
+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%2C7H2,0.181909739971161,-8.45248794555664,0.389189630746841,0.0326930806040764,1.18992972373962,1.0,484.194396972656,31.5851364135742,0.0,0.441310316324234,270.514434814453,213.679977416992,-0.307421803474426,-0.0360532999038696,0.181901723146439,56.8344459533691,103.46265411377,-17.4568061828613,11.0948629379272,8.95165252685547,0.0,0.558689713478088
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,1.0,-7.99923610687256,0.0172165986150503,0.0172165986150503,13.7430610656738,0.954059720039368,285.407409667969,10.4799995422363,0.0,0.954059720039368,13.7430610656738,285.407409667969,-0.357543706893921,-0.0893859267234802,0.25,-271.664337158203,85.3797607421875,-26.7398414611816,1.67999994754791,18.6903820037842,0.0459402948617935,0.0459402948617935
+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%29,0.232512667775154,-20.6800174713135,1.0049159526825,0.0475170984864235,1.22109913825989,0.600211679935455,270.699127197266,29.6367225646973,6.0,0.479410856962204,234.788879394531,216.217224121094,-0.925427734851837,-0.101668424904346,0.162312388420105,18.5716648101807,97.515281677246,-45.8530807495117,26.275276184082,0.200780764222145,0.399788320064545,0.520589172840118
+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%2C1-3H3,0.0844603478908539,-6.22715377807617,0.655714631080627,0.0308750607073307,0.494046479463577,0.989097654819489,590.517517089844,41.0354804992676,3.0,0.357261687517166,383.731842041016,213.294708251953,-0.364474475383759,-0.0174703784286976,0.275143414735794,170.437133789062,127.342597961426,-10.4302797317505,21.8845195770264,1.7909049987793,0.0109023414552212,0.642738342285156
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.202244848012924,-9.41865634918213,0.247781082987785,0.0196333453059196,1.25934493541718,1.0,388.685150146484,21.7287578582764,0.0,0.619042754173279,148.072418212891,240.612731933594,-0.402635961771011,-0.0623437650501728,0.194819450378418,-92.5403060913086,93.5225982666016,-24.2320957183838,9.0712423324585,8.79950332641602,0.0,0.380957245826721
+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%2C1-3H3,0.1252251714468,-18.8997764587402,1.33050310611725,0.0541237257421017,2.65111708641052,0.732478260993958,413.161437988281,40.3886528015137,3.0,0.23502142727375,431.493560791016,132.566101074219,-0.408765345811844,-0.0594027563929558,0.224789306521416,298.927459716797,74.7751922607422,-33.5066986083984,23.6173477172852,5.67194509506226,0.26752170920372,0.764978587627411
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.18534879386425,-12.3214673995972,0.39245331287384,0.0490634404122829,4.05113410949707,0.906794250011444,393.161743164062,11.595965385437,1.0,0.274911493062973,314.378967285156,119.194274902344,-0.148795530200005,-0.0655446797609329,0.684822261333466,195.184707641602,51.6794509887695,-28.418420791626,7.80203485488892,27.6746997833252,0.0932057201862335,0.725088477134705
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,,,,,,,,196.496963500977,27.0,,,,,,,,,,132.105041503906,,,
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.245166033506393,-4.33816480636597,0.302576839923859,0.0185564942657948,0.0,1.0,346.704071044922,18.8387222290039,0.0,0.324096232652664,234.338592529297,112.36548614502,-0.145085752010345,-0.0360901057720184,0.295080929994583,121.973114013672,38.9575729370117,-12.5125865936279,13.2812767028809,13.6221866607666,0.0,0.675903797149658
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.215010657906532,-4.09414911270142,0.343133091926575,0.0335396826267242,10.9870376586914,0.927629888057709,305.902008056641,15.7451372146606,0.0,0.277667075395584,238.201766967773,91.5655136108398,-0.131901443004608,-0.0376485735177994,0.455862015485764,146.636260986328,30.1953105926514,-12.4152679443359,11.3928632736206,10.8792791366577,0.0723700895905495,0.722332954406738
+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%2C1-2H3,0.0705091059207916,-9.0292854309082,0.876143872737885,0.034320455044508,0.745051860809326,0.996626675128937,574.303405761719,44.271068572998,3.0,0.280761241912842,414.459350585938,161.787887573242,-0.342010527849197,-0.0271916557103395,0.22601293027401,252.671478271484,93.2298202514648,-15.669116973877,25.6889324188232,0.439337581396103,0.00337330973707139,0.719238758087158
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.340491086244583,-8.81241703033447,0.480747133493423,0.051530197262764,12.3570156097412,0.720828533172607,275.848052978516,22.7783432006836,1.0,0.386498063802719,234.776123046875,147.905822753906,-0.302864283323288,-0.0601754114031792,0.354353904724121,86.8703002929688,56.6008911132812,-23.0280437469482,11.6196556091309,6.88246870040894,0.279171496629715,0.613501965999603
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.221260190010071,-23.6846790313721,0.225856840610504,0.0349247679114342,6.55404186248779,0.874513566493988,404.503295898438,22.9287929534912,0.0,0.770199954509735,106.293235778809,356.253387451172,-0.756983876228333,-0.110702261328697,0.362385421991348,-249.960144042969,164.783798217773,-51.2049560546875,3.19320702552795,10.2996845245361,0.125486448407173,0.229800045490265
+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,0.0842571407556534,-4.53303813934326,0.416090369224548,0.0346421413123608,1.32526171207428,1.0,473.053253173828,43.2015151977539,0.0,0.443223148584366,263.385101318359,209.668151855469,-0.331229418516159,-0.0202567279338837,0.0818469971418381,53.7169456481934,99.1842041015625,-9.58251190185547,13.118483543396,1.07592272758484,0.0,0.556776821613312
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.124115839600563,-5.636887550354,0.402107328176498,0.0205419715493917,0.0,1.0,358.642669677734,27.3635158538818,1.0,0.372345298528671,225.103759765625,133.53889465332,-0.238543212413788,-0.0438243523240089,0.214725717902184,91.5648498535156,47.8927459716797,-15.7172813415527,19.2964839935303,0.0,0.0,0.627654731273651
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.105294242501259,-1.71353793144226,0.449671596288681,0.0278005301952362,2.14763689041138,1.0,386.711883544922,28.2686882019043,0.0,0.171835944056511,320.260894775391,66.4510040283203,-0.0933024510741234,-0.0114582600072026,0.183134391903877,253.80989074707,25.6973915100098,-4.43104553222656,17.4913120269775,3.34617042541504,0.0,0.828164041042328
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0543557703495026,-4.99466180801392,0.707107365131378,0.0248324573040009,1.11468124389648,1.0,579.041748046875,41.4586181640625,1.0,0.144891455769539,495.143585205078,83.8982009887695,-0.119813807308674,-0.0148965697735548,0.200716927647591,411.245361328125,48.58056640625,-8.62573623657227,30.0413818359375,0.851270616054535,0.0,0.855108559131622
+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%29,0.120577126741409,-46.6558723449707,1.04163193702698,0.0306106749922037,0.145460814237595,0.860696256160736,641.027038574219,55.9626884460449,9.0,0.579520225524902,313.163787841797,431.613494873047,-1.43561434745789,-0.0841111317276955,0.11506275087595,-118.449737548828,321.455932617188,-62.6440620422363,32.0613136291504,3.23098039627075,0.139303743839264,0.420479774475098
+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%2C1-4H3,0.111287288367748,-23.5707588195801,1.71383166313171,0.0318965911865234,0.0,0.841230809688568,557.431701660156,58.1574096679688,8.0,0.35821744799614,425.269683837891,237.368576049805,-0.956592440605164,-0.0536809973418713,0.141917109489441,187.901107788086,157.289489746094,-35.5710830688477,40.1185874938965,1.62069690227509,0.158769205212593,0.641782581806183
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.208365708589554,-4.57268095016479,0.315596431493759,0.0186595413833857,0.31453537940979,1.0,360.37939453125,20.5987224578857,0.0,0.339539498090744,238.016357421875,122.36302947998,-0.162246555089951,-0.0352087840437889,0.265893131494522,115.6533203125,44.0971145629883,-12.6885204315186,13.2812767028809,9.91975784301758,0.0,0.660460531711578
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.135009005665779,-16.7114696502686,0.286591053009033,0.0232744496315718,1.14637982845306,0.96740049123764,403.966552734375,26.0223789215088,0.0,0.705487132072449,122.982521057129,294.596954345703,-0.686510980129242,-0.0958376973867416,0.354042232036591,-171.61442565918,123.017631530762,-40.0198554992676,7.29562091827393,4.81954050064087,0.032599538564682,0.294512867927551
+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%2C1-6H2,0.239105775952339,-48.9590530395508,0.847775042057037,0.0365833006799221,5.52343130111694,0.910106122493744,701.250549316406,50.9798965454102,4.0,0.553555190563202,343.992492675781,426.522644042969,-1.05117201805115,-0.082465186715126,0.148298472166061,-82.530158996582,328.642150878906,-63.5406761169434,38.324104309082,0.684186279773712,0.0898938924074173,0.446444809436798
+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%29,0.185866251587868,-8.8836612701416,0.813847661018372,0.0577629804611206,5.16434812545776,0.791340231895447,287.073486328125,23.1367225646973,4.0,0.308923095464706,250.701095581055,112.067642211914,-0.363803714513779,-0.0675044357776642,0.296838998794556,138.633438110352,40.6546363830566,-24.4884986877441,15.6252765655518,10.8206558227539,0.208659753203392,0.691076874732971
+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%2C1-2H3,0.164839565753937,-13.3107481002808,1.02543234825134,0.0314736180007458,3.07042765617371,0.826712191104889,426.625030517578,53.7142028808594,2.0,0.196244835853577,414.778076171875,101.272201538086,-0.250369548797607,-0.0499825552105904,0.307637065649033,313.505859375,52.261547088623,-25.7935104370117,31.5677967071533,9.9964771270752,0.173287808895111,0.803755164146423
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.154730126261711,-4.83598756790161,0.587740242481232,0.0540853552520275,2.43371558189392,0.877864062786102,294.887359619141,21.1879291534424,2.0,0.267248421907425,246.141952514648,89.7726440429688,-0.214360028505325,-0.0428575575351715,0.377007991075516,156.36930847168,30.1559429168701,-14.3964786529541,9.61207008361816,8.09467124938965,0.122135914862156,0.732751548290253
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.093886747956276,-4.17489051818848,0.617079794406891,0.0487087555229664,0.248019367456436,0.820655167102814,204.203659057617,13.978343963623,2.0,0.179344832897186,204.203659057617,44.6263809204102,-0.134855762124062,-0.0674278810620308,0.5,159.577270507812,11.1043834686279,-16.7780818939209,12.5776557922363,11.1637153625488,0.179344832897186,0.820655167102814
+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%29,0.190622225403786,-14.9121284484863,0.681989729404449,0.0371652580797672,2.39522981643677,0.784056305885315,401.307647705078,35.1005172729492,2.0,0.406690120697021,303.676879882812,208.158325195312,-0.467476606369019,-0.0569218918681145,0.302912414073944,95.5185623168945,106.542755126953,-29.1346282958984,15.6414842605591,9.44612884521484,0.215943664312363,0.593309879302979
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.119887880980968,-3.58171796798706,0.338901937007904,0.0327310971915722,1.55682122707367,1.0,339.162414550781,20.656343460083,1.0,0.362223118543625,216.309951782227,122.852462768555,-0.192478150129318,-0.0311369430273771,0.254208505153656,93.4574813842773,41.6669387817383,-10.5604801177979,10.3636560440063,0.988291680812836,0.0,0.637776911258698
+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%29,0.246834740042686,-7.8205533027649,0.191223666071892,0.024702301248908,1.70777642726898,1.0,342.705017089844,18.1111717224121,0.0,0.626969397068024,127.839454650879,214.865570068359,-0.321398288011551,-0.0665880888700485,0.254386872053146,-87.026107788086,73.6355056762695,-22.8200721740723,6.048828125,18.0465488433838,0.0,0.373030602931976
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.157511442899704,-2.09647727012634,0.612274587154388,0.032346460968256,0.17354080080986,0.955053746700287,370.490356445312,28.3915157318115,3.0,0.204582497477531,308.563293457031,79.3629150390625,-0.157477885484695,-0.0139313098043203,0.326152205467224,229.200378417969,30.7869529724121,-5.40432024002075,25.3984832763672,0.230543419718742,0.0449462793767452,0.795417487621307
+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%29,0.157428368926048,-14.8758134841919,0.94597887992859,0.0563055798411369,1.35654926300049,0.880963206291199,501.833374023438,29.2555503845215,4.0,0.366855680942535,360.665405273438,208.976287841797,-0.548117876052856,-0.0458434373140335,0.233011990785599,151.689117431641,119.041610717773,-26.1143341064453,15.0844488143921,3.49712824821472,0.119036801159382,0.633144319057465
+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%2C17H2,0.194654867053032,-10.847225189209,1.0287082195282,0.0467521473765373,1.12638056278229,0.889669835567474,464.954345703125,40.865894317627,3.0,0.321366101503372,354.663909912109,167.950576782227,-0.487143278121948,-0.0397151075303555,0.202907934784889,186.713348388672,87.7734069824219,-20.7556915283203,18.6121044158936,0.173357635736465,0.110330186784267,0.67863392829895
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.201315388083458,-7.37006282806396,0.44292676448822,0.0347482711076736,0.797718286514282,0.959360778331757,357.660369873047,20.4935512542725,0.0,0.429653376340866,212.631561279297,160.179550170898,-0.333665460348129,-0.0530265644192696,0.445908278226852,52.4520149230957,59.7167167663574,-19.768892288208,10.8244485855103,6.75584745407104,0.040639229118824,0.570346653461456
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.205658629536629,-6.4167013168335,0.328717440366745,0.0290476866066456,1.57811546325684,0.854631543159485,294.155670166016,20.5465507507324,1.0,0.451079994440079,188.932800292969,155.257247924805,-0.270126551389694,-0.0541645586490631,0.344434589147568,33.6755485534668,53.4379997253418,-18.6429023742676,10.4734487533569,17.233570098877,0.145368471741676,0.548919975757599
+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%29,0.0571013428270817,-85.0823593139648,2.13800954818726,0.0484579876065254,0.0,0.759241700172424,660.654907226562,101.751029968262,20.0,0.589098453521729,357.546356201172,512.604614257812,-3.06520676612854,-0.112369984388351,0.0580011978745461,-155.058227539062,446.043365478516,-97.7788467407227,54.0569686889648,0.283573865890503,0.240758299827576,0.410901546478271
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.278585582971573,-6.173903465271,0.331583857536316,0.0662929937243462,7.03801298141479,0.785530209541321,201.293426513672,9.52717208862305,2.0,0.510927975177765,125.325523376465,130.926132202148,-0.34640184044838,-0.0940213426947594,0.418331414461136,-5.60060882568359,33.5500411987305,-24.0931243896484,5.99282789230347,14.5879192352295,0.214469775557518,0.489072054624557
+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%29,0.0746941119432449,-57.8251609802246,2.07932019233704,0.0328939966857433,0.0,0.865291595458984,964.605285644531,93.5513381958008,9.0,0.409256339073181,658.546142578125,456.228668212891,-1.44051492214203,-0.0465310141444206,0.0998104065656662,202.317474365234,508.592254638672,-51.8716049194336,53.4906578063965,0.901068389415741,0.134708389639854,0.590743660926819
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.231196448206902,-11.5656881332397,0.565022647380829,0.0357341803610325,1.73772513866425,0.924446403980255,401.505584716797,25.160343170166,1.0,0.44380322098732,241.567398071289,192.752624511719,-0.450845569372177,-0.0613128878176212,0.29363676905632,48.8147773742676,83.716323852539,-26.629415512085,14.8576555252075,3.87444591522217,0.0755535811185837,0.556196808815002
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.356762915849686,-13.9123821258545,0.436266213655472,0.0440964922308922,3.42201232910156,0.584504723548889,192.062728881836,12.9863786697388,4.0,0.551456570625305,147.387130737305,181.203399658203,-0.536362409591675,-0.128852069377899,0.356599539518356,-33.8162651062012,59.5417213439941,-42.3395729064941,7.17562103271484,19.305700302124,0.415495246648788,0.448543459177017
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0853937044739723,-2.6986198425293,0.432057440280914,0.0258482582867146,1.92119801044464,1.0,377.758728027344,24.6571025848389,1.0,0.179371610283852,309.999542236328,67.7591857910156,-0.0944384038448334,-0.0189109221100807,0.309441804885864,242.240341186523,25.5966243743896,-7.14376592636108,16.9228973388672,0.975178062915802,0.0,0.82062840461731
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.560049712657928,-8.89845180511475,0.262517094612122,0.0439442284405231,0.0,0.835825979709625,226.987075805664,7.08158588409424,0.0,0.647372543811798,95.7637939453125,175.808364868164,-0.481943130493164,-0.120654620230198,0.322975814342499,-80.0445709228516,47.7446594238281,-32.7664375305176,6.99841403961182,14.3999052047729,0.164174005389214,0.35262742638588
+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%2C1-2H3,0.0884008780121803,-21.537576675415,1.05010449886322,0.0448638871312141,2.08076739311218,0.908726274967194,695.164794921875,42.1994819641113,1.0,0.251972675323486,572.231994628906,192.756088256836,-0.35372719168663,-0.0368033610284328,0.248343825340271,379.475921630859,147.456115722656,-28.1541328430176,21.756519317627,9.42770957946777,0.0912737250328064,0.748027324676514
+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%2C1H3,0.153319329023361,-13.7498998641968,0.762766182422638,0.0368215069174767,0.98362398147583,0.835876047611237,401.226928710938,36.4387245178223,3.0,0.402736783027649,286.690948486328,193.316757202148,-0.514336049556732,-0.059676468372345,0.236165687441826,93.3741912841797,92.7935333251953,-28.6451644897461,13.2812767028809,4.53508615493774,0.164123967289925,0.597263216972351
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.11203046143055,-13.7688970565796,0.246573254466057,0.0239832885563374,0.313565403223038,1.0,524.287353515625,30.8143444061279,0.0,0.62262237071991,197.85432434082,326.433044433594,-0.406812727451324,-0.0500910729169846,0.199553295969963,-128.578704833984,171.144729614258,-26.2621173858643,9.58565616607666,9.56254577636719,0.0,0.37737762928009
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.315970867872238,-4.8548436164856,0.488370209932327,0.024898724630475,1.54021298885345,0.901936829090118,340.897766113281,21.1303081512451,2.0,0.225451365113258,292.749877929688,85.212028503418,-0.14215213060379,-0.0339843668043613,0.445871531963348,207.537841796875,32.2068977355957,-12.8447961807251,17.1496906280518,15.5803413391113,0.0980631709098816,0.774548649787903
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.325980395078659,-11.4347362518311,0.452266871929169,0.0634371489286423,14.2712697982788,0.544390499591827,177.228469848633,9.55117225646973,2.0,0.32113242149353,221.007995605469,104.545913696289,-0.213940903544426,-0.107889778912067,0.552758157253265,116.462089538574,34.0353317260742,-35.1239395141602,5.33082818984985,31.2477188110352,0.45560947060585,0.67886757850647
+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%2C6H2,0.115846320986748,-6.66697216033936,0.527508854866028,0.0331132896244526,1.24293756484985,0.926555633544922,389.399719238281,27.2767238616943,2.0,0.270878374576569,306.424926757812,113.840927124023,-0.195976540446281,-0.037746824324131,0.364450335502625,192.583999633789,47.8434562683105,-15.8637018203735,14.9632768630981,11.2491779327393,0.0734443366527557,0.729121625423431
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.231578692793846,-9.99381065368652,0.474157094955444,0.0270649809390306,1.26721370220184,0.933643937110901,376.691558837891,14.7599649429321,3.0,0.434537559747696,228.143630981445,175.320190429688,-0.364372700452805,-0.0613934323191643,0.328821033239365,52.8234519958496,70.7353515625,-24.7700290679932,7.68003511428833,8.80328273773193,0.0663560330867767,0.565462410449982
+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%29,0.149167090654373,-6.61477851867676,1.06311881542206,0.0533267855644226,5.91668748855591,0.89186179637909,397.638275146484,34.0022735595703,4.0,0.15652596950531,376.064514160156,69.7874069213867,-0.19728609919548,-0.0332762226462364,0.234623789787292,306.277099609375,31.1148490905762,-14.8362684249878,22.977725982666,1.4857017993927,0.108138211071491,0.84347403049469
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.210716232657433,-6.15897226333618,0.344004452228546,0.0467580445110798,6.22306823730469,0.94001030921936,328.130493164062,17.8407573699951,1.0,0.41589567065239,203.893981933594,145.177185058594,-0.244939059019089,-0.0505452454090118,0.51353257894516,58.7167930603027,50.6771697998047,-17.6438884735107,6.31924200057983,10.7537202835083,0.0599897131323814,0.584104359149933
+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%2C1-3H3,0.0467898212373257,-11.3896436691284,1.19784605503082,0.0375356413424015,0.404656112194061,0.9778071641922,762.114196777344,66.9990005493164,1.0,0.258841037750244,577.667846679688,201.743698120117,-0.418333679437637,-0.0187489297240973,0.212925404310226,375.924133300781,157.24137878418,-14.6131315231323,35.5990028381348,2.14661121368408,0.0221928507089615,0.741158962249756
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.291860789060593,-14.2591800689697,0.390013724565506,0.0480585880577564,3.95598888397217,0.643905460834503,241.072784423828,19.9619655609131,2.0,0.608309745788574,146.645523071289,227.746047973633,-0.605706036090851,-0.101728454232216,0.329093456268311,-81.1005249023438,85.2661972045898,-38.0862770080566,7.68003511428833,11.4434652328491,0.356094509363174,0.391690224409103
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.297137260437012,-8.20695400238037,0.415565073490143,0.0664771348237991,12.1079912185669,0.681734323501587,223.405136108398,10.515965461731,2.0,0.437291711568832,184.400161743164,143.301010131836,-0.322943836450577,-0.0764233395457268,0.467325210571289,41.0991592407227,46.9599075317383,-25.044017791748,5.46603488922119,15.4516229629517,0.318265706300735,0.562708258628845
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.104547642171383,-2.41662049293518,0.363444119691849,0.0241135749965906,1.39924883842468,1.0,339.218414306641,21.5635166168213,1.0,0.213311448693275,266.859252929688,72.3591766357422,-0.098548263311386,-0.0210014637559652,0.346630871295929,194.500076293945,24.5455646514893,-7.12408351898193,14.7364835739136,0.122509457170963,0.0,0.786688566207886
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.312191158533096,-4.64998149871826,0.291602730751038,0.0376202277839184,5.04644727706909,0.829873740673065,233.523712158203,11.8427581787109,1.0,0.359781533479691,180.155349731445,101.241333007812,-0.163871064782143,-0.0587236769497395,0.654359757900238,78.9140167236328,28.4889755249023,-16.5246486663818,7.51724195480347,31.3261470794678,0.170126289129257,0.640218436717987
+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%29,0.0950322076678276,-14.2915782928467,1.5474545955658,0.048939723521471,1.48422884941101,0.88769143819809,537.448486328125,48.0382385253906,6.0,0.223697602748871,470.008544921875,135.436630249023,-0.445911109447479,-0.0389879643917084,0.191077455878258,334.571899414062,81.9994506835938,-23.605073928833,29.6997604370117,1.86105072498322,0.112308569252491,0.776302397251129
+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%2C1-2H3,0.0917294695973396,-6.26083374023438,0.865779161453247,0.0383419990539551,0.0346172191202641,0.970461070537567,509.935455322266,43.5090675354004,3.0,0.270795375108719,383.165588378906,142.291305541992,-0.32151335477829,-0.022675558924675,0.259100258350372,240.874282836914,74.7679443359375,-11.9150285720825,28.3309326171875,2.05277466773987,0.0295389238744974,0.729204595088959
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.218265235424042,-11.4736337661743,0.558228611946106,0.0517790503799915,2.05924415588379,0.635145366191864,202.674377441406,14.7417583465576,3.0,0.478122591972351,166.530654907227,152.56852722168,-0.511426031589508,-0.112680703401566,0.312691181898117,13.9621210098267,48.684497833252,-35.9563217163086,9.3802423477173,11.941725730896,0.364854633808136,0.521877408027649
+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,0.265073329210281,-22.4732189178467,0.356721818447113,0.0221436750143766,0.0,1.0,568.475769042969,41.5411376953125,0.0,0.659713804721832,193.444458007812,375.031280517578,-0.691577553749084,-0.0695410817861557,0.124397866427898,-181.586837768555,213.196182250977,-39.5324172973633,11.9388628005981,9.12509346008301,0.0,0.340286195278168
+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%29,0.118181943893433,-37.1259384155273,1.35186839103699,0.0643466860055923,0.423699557781219,0.554523527622223,324.084930419922,37.6366882324219,8.0,0.390026807785034,356.491851806641,227.946716308594,-0.864406704902649,-0.108692519366741,0.156540989875793,128.545150756836,133.220855712891,-63.5241012573242,26.0073127746582,7.78831768035889,0.445476502180099,0.609973192214966
+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%2C1-2H3,0.241118758916855,-16.061595916748,0.747564613819122,0.0270076207816601,0.436318248510361,0.98073124885559,560.290771484375,35.2431030273438,4.0,0.393690496683121,346.384033203125,224.914993286133,-0.485410630702972,-0.0492109544575214,0.21465077996254,121.469032287598,128.493713378906,-28.1141681671143,25.3148975372314,1.97450244426727,0.0192687716335058,0.606309533119202
+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%29,0.120880961418152,-38.6714057922363,1.19864702224731,0.039907980710268,0.072913683950901,0.80644166469574,545.401916503906,55.9626884460449,9.0,0.509648442268372,331.628021240234,344.678680419922,-1.2458176612854,-0.0845478549599648,0.11695221811533,-13.0506505966187,233.108505249023,-57.1802787780762,32.0613136291504,3.04755973815918,0.193558365106583,0.490351527929306
+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%2C1-6H3,0.0778286159038544,-73.6718902587891,2.73145484924316,0.0371589809656143,0.190913185477257,0.80815851688385,884.590087890625,95.503303527832,7.0,0.276283025741577,792.162475585938,302.412506103516,-1.04274833202362,-0.061490885913372,0.099928416311741,489.75,331.01318359375,-67.3063888549805,63.8826942443848,0.461027324199677,0.191841512918472,0.723716974258423
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.205504924058914,-7.90297508239746,0.388197988271713,0.0337507426738739,1.0405193567276,0.962722301483154,383.356964111328,23.6447582244873,1.0,0.476452648639679,208.477066040039,189.723907470703,-0.353278368711472,-0.0498409084975719,0.341547966003418,18.7531642913818,75.5482406616211,-19.8466987609863,9.1352424621582,5.06994676589966,0.0372777208685875,0.523547351360321
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.180019900202751,-11.1779832839966,0.97553449869156,0.0320022515952587,0.0679365992546082,0.904759526252747,433.466339111328,30.6611022949219,5.0,0.282597243785858,343.704528808594,135.391098022461,-0.384279727935791,-0.0486988835036755,0.209897622466087,208.313430786133,64.8652877807617,-23.3314228057861,22.1388988494873,2.55316400527954,0.0952404662966728,0.717402756214142
+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%29,0.180236428976059,-19.0986976623535,0.692075252532959,0.0393527820706367,3.83568549156189,0.736019968986511,364.721618652344,36.4387245178223,3.0,0.430719792842865,282.0966796875,213.435531616211,-0.523626983165741,-0.0777785703539848,0.286408632993698,68.6611633300781,105.764183044434,-38.5417861938477,14.303277015686,14.7797470092773,0.263980001211166,0.569280207157135
+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%29,0.115655697882175,-30.6546611785889,1.20105624198914,0.041407834738493,2.70949482917786,0.676739513874054,440.7978515625,47.1366882324219,6.0,0.366041868925095,412.931945800781,238.423294067383,-0.693479359149933,-0.0722538009285927,0.183785229921341,174.508651733398,155.298263549805,-47.0628929138184,26.6073112487793,6.86176681518555,0.323260456323624,0.633958101272583
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0455642491579056,-3.74956440925598,0.893964767456055,0.0261871144175529,0.54733020067215,1.0,599.662475585938,50.7393760681152,1.0,0.0937774255871773,543.427673339844,56.2348022460938,-0.092508964240551,-0.0104271844029427,0.168252915143967,487.192901611328,33.7219009399414,-6.25279140472412,36.6006240844727,1.07037878036499,0.0,0.906222581863403
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.192047834396362,-11.8167791366577,0.735225737094879,0.06575046479702,3.32784461975098,0.59229838848114,201.80290222168,15.6535511016846,4.0,0.395192831754684,206.064788818359,134.646759033203,-0.480410873889923,-0.101794756948948,0.324373096227646,71.4180221557617,45.8757057189941,-34.6826515197754,9.27044868469238,5.85675096511841,0.40770161151886,0.604807138442993
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.157976180315018,-2.46890258789062,0.252191007137299,0.0306804925203323,4.15876054763794,1.0,345.859283447266,17.6543445587158,0.0,0.357623904943466,222.171737670898,123.687545776367,-0.140399903059006,-0.020639780908823,0.157267838716507,98.4841842651367,42.7784843444824,-7.1384596824646,8.74565601348877,2.18607068061829,0.0,0.642376065254211
+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%2C1-4H3,0.121882624924183,-33.0847511291504,1.4869236946106,0.0273978970944881,1.74020206928253,0.871165573596954,785.5068359375,57.355411529541,7.0,0.383254766464233,556.102783203125,345.570617675781,-0.923996686935425,-0.0406939052045345,0.157188579440117,210.532165527344,311.591827392578,-36.6926116943359,38.2025871276855,3.16044592857361,0.128834426403046,0.616745233535767
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.163119152188301,-4.74328517913818,0.305679947137833,0.0381837747991085,5.24786424636841,1.0,347.608459472656,10.5227575302124,1.0,0.272449433803558,252.902725219727,94.7057342529297,-0.114469476044178,-0.0392553247511387,0.427681505680084,158.196990966797,32.9205131530762,-13.6454830169678,8.17724227905273,12.0546207427979,0.0,0.727550566196442
+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%29,0.169248566031456,-31.6315116882324,0.872630894184113,0.0440552718937397,4.87021493911743,0.755198061466217,462.831115722656,44.3730659484863,3.0,0.429458200931549,349.662567138672,263.197998046875,-0.656846702098846,-0.0842163860797882,0.216754674911499,86.4645767211914,161.303665161133,-51.6128997802734,24.5489330291748,10.3828639984131,0.244801923632622,0.570541799068451
+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%29,0.197726115584373,-11.0209989547729,0.673968493938446,0.0445051863789558,0.41040250658989,0.844666838645935,373.665405273438,30.7451362609863,4.0,0.450772345066071,242.968414306641,199.41357421875,-0.553151965141296,-0.0563152581453323,0.272187381982803,43.5548515319824,88.2169723510742,-24.9128551483154,15.7168626785278,9.1313705444336,0.155333176255226,0.549227654933929
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.170866325497627,-3.74372935295105,0.538098156452179,0.0409871563315392,2.69129800796509,0.936127245426178,273.671661376953,18.8079299926758,2.0,0.261075913906097,216.020401000977,76.3241119384766,-0.190120309591293,-0.043804083019495,0.40080863237381,139.6962890625,22.3129348754883,-12.8058824539185,15.8520698547363,6.06766128540039,0.0638727322220802,0.738924086093903
+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%29,0.230691328644753,-10.497859954834,0.739582300186157,0.041706096380949,0.914121329784393,0.840642154216766,397.837921142578,31.1587238311768,2.0,0.397738754749298,285.023010253906,188.23176574707,-0.488426804542542,-0.0468717068433762,0.264996498823166,96.791259765625,89.0815811157227,-22.182258605957,15.2612771987915,5.55444431304932,0.159357875585556,0.602261245250702
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.207999840378761,-9.52967929840088,0.68485951423645,0.0661345347762108,8.06162166595459,0.616245925426483,199.984588623047,18.7267570495605,0.0,0.345919638872147,212.262649536133,112.258102416992,-0.362197637557983,-0.0904884859919548,0.344112575054169,100.004554748535,36.4300842285156,-29.3653926849365,10.3912420272827,12.0147199630737,0.383754074573517,0.654080331325531
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.187653392553329,-4.23046541213989,0.186450764536858,0.0303737428039312,0.885216891765594,1.0,305.505401611328,16.0739650726318,0.0,0.518085300922394,147.2275390625,158.277862548828,-0.200445026159286,-0.0453263111412525,0.337058454751968,-11.0503234863281,48.354736328125,-13.8474321365356,5.88603496551514,24.1033954620361,0.0,0.481914669275284
+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%29,0.0776097401976585,-22.8234806060791,1.83547508716583,0.0626050159335136,1.92978036403656,0.848497688770294,545.654968261719,48.0094451904297,8.0,0.247799381613731,483.727874755859,159.355712890625,-0.604665279388428,-0.0551882982254028,0.128129065036774,324.372161865234,102.479049682617,-35.4906883239746,32.8705558776855,2.09818410873413,0.151502296328545,0.752200603485107
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.236818790435791,-15.9510984420776,0.597978532314301,0.0281012952327728,0.67028683423996,0.804261565208435,373.753479003906,24.8323097229004,3.0,0.486695885658264,238.540802001953,226.175521850586,-0.566981017589569,-0.0738609209656715,0.283540487289429,12.3652763366699,105.107460021973,-34.3243789672852,16.7896919250488,9.46379566192627,0.195738449692726,0.513304114341736
+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%29,0.0689190328121185,-104.043678283691,2.10453605651855,0.0399847440421581,0.0415709801018238,0.865059971809387,1011.57415771484,99.1574096679688,16.0,0.511822938919067,570.859008789062,598.509826660156,-2.20647382736206,-0.0760873854160309,0.0701452046632767,-27.6508178710938,699.878723144531,-88.9742202758789,44.7465896606445,1.39657998085022,0.13493999838829,0.48817703127861
+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%29,0.090940110385418,-23.0984439849854,1.88174116611481,0.0502945259213448,2.85270619392395,0.859732270240784,684.604919433594,61.2145843505859,6.0,0.184585317969322,649.314819335938,146.985305786133,-0.425969481468201,-0.036427479237318,0.17017275094986,502.329528808594,117.044425964355,-29.0072078704834,41.0854187011719,6.14029598236084,0.140267729759216,0.815414667129517
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0859243348240852,-11.7939710617065,1.01620388031006,0.0390147119760513,0.194558724761009,0.918714463710785,536.56884765625,36.1126861572266,4.0,0.221341475844383,454.770141601562,129.272964477539,-0.288866132497787,-0.0345756411552429,0.28964227437973,325.497192382812,75.5009841918945,-20.1936645507812,28.703311920166,6.89589929580688,0.0812855511903763,0.778658509254456
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.171055272221565,-3.09661841392517,0.237638726830482,0.0297233257442713,3.80301356315613,1.0,330.000122070312,14.1343441009521,0.0,0.338215827941895,218.388854980469,111.611267089844,-0.12144923210144,-0.0284354090690613,0.274197518825531,106.77759552002,36.831729888916,-9.38368797302246,8.74565601348877,12.7363815307617,0.0,0.661784172058105
+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%2C1-3H3,0.123063117265701,-16.0616855621338,1.86060404777527,0.0428452081978321,0.208989128470421,0.759234189987183,416.970458984375,49.4082374572754,7.0,0.227832585573196,424.073394775391,125.125373840332,-0.548982262611389,-0.0532515235245228,0.159876197576523,298.947998046875,68.7186965942383,-29.2456703186035,32.8717613220215,1.74383449554443,0.240765810012817,0.772167384624481
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.19353649020195,-2.98348188400269,0.49160447716713,0.0348951853811741,3.04837369918823,0.948166370391846,338.340362548828,25.6083087921143,1.0,0.233385175466537,273.55615234375,83.2803497314453,-0.149662122130394,-0.0234306789934635,0.471282511949539,190.275802612305,29.7174682617188,-8.36092090606689,13.5516910552979,8.71690082550049,0.0518336184322834,0.76661479473114
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.418607264757156,-5.9279522895813,0.435842335224152,0.0379710532724857,3.22533535957336,0.818621218204498,271.535034179688,12.6447582244873,2.0,0.305676162242889,230.30583190918,101.39217376709,-0.191879630088806,-0.0538789331912994,0.456663727760315,128.913665771484,33.6315803527832,-17.8715343475342,9.43324184417725,5.3581690788269,0.181378811597824,0.694323837757111
+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%29,0.132578030228615,-22.7327823638916,1.03537273406982,0.0756580680608749,1.17160141468048,0.227555453777313,90.5170059204102,22.4731369018555,7.0,0.497411131858826,199.919799804688,197.860198974609,-1.0247061252594,-0.143670201301575,0.160442620515823,2.05960035324097,78.7048263549805,-57.1491355895996,14.6928634643555,4.37274694442749,0.772444546222687,0.502588868141174
+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%29,0.143753379583359,-5.88073110580444,1.13265323638916,0.0438681244850159,3.3136842250824,0.890849232673645,378.118011474609,37.0958595275879,4.0,0.133972004055977,367.582702636719,56.8639717102051,-0.175218150019646,-0.032642625272274,0.225942447781563,310.718719482422,24.1357231140137,-13.855052947998,25.1641407012939,0.479127943515778,0.109150752425194,0.866028010845184
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.47878760099411,-7.9267144203186,0.423849612474442,0.0176396463066339,0.0,1.0,322.173034667969,16.3805503845215,1.0,0.497114270925522,162.016220092773,160.156799316406,-0.418985188007355,-0.0763686075806618,0.200959533452988,1.8594137430191,51.598201751709,-24.6039047241211,12.879448890686,6.54839611053467,0.0,0.502885758876801
+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%29,0.195351764559746,-11.6616439819336,0.995186507701874,0.0480567514896393,0.589780747890472,0.654584527015686,258.675598144531,23.167516708374,5.0,0.250259518623352,296.278900146484,98.8963623046875,-0.332188129425049,-0.0746758729219437,0.261501520872116,197.382522583008,39.0813941955566,-29.5100574493408,16.0564842224121,7.9685754776001,0.345415502786636,0.749740481376648
+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%29,0.167336493730545,-22.5088939666748,1.55670130252838,0.0443929992616177,0.0,0.830118417739868,449.654510498047,41.1020660400391,7.0,0.351656943559647,351.191314697266,190.483825683594,-0.8443443775177,-0.0767143070697784,0.14510703086853,160.707489013672,103.180351257324,-41.5542335510254,27.6799335479736,2.89273858070374,0.169881567358971,0.648343026638031
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.286295801401138,-14.00452709198,0.220168143510818,0.0367430001497269,9.5001745223999,0.828292429447174,306.240386962891,19.9023780822754,0.0,0.710791945457458,106.927444458008,262.797515869141,-0.541111290454865,-0.102449744939804,0.46854367852211,-155.870086669922,97.1628112792969,-37.878231048584,4.53962087631226,14.197582244873,0.171707585453987,0.289208054542542
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.454169511795044,-7.24417495727539,0.391793340444565,0.0701478123664856,21.0246028900146,0.509329438209534,142.621109008789,9.55117225646973,2.0,0.325350791215897,188.913528442383,91.103889465332,-0.188943058252335,-0.0923886969685555,0.542436063289642,97.8096313476562,25.5106754302979,-25.8704452514648,7.24682807922363,18.2903900146484,0.490670561790466,0.674649178981781
+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%29,0.161911249160767,-7.83970212936401,0.82865184545517,0.0455288849771023,2.72217440605164,0.889684557914734,387.651123046875,34.4218940734863,3.0,0.286426603794098,310.916412353516,124.801078796387,-0.332618772983551,-0.0412942469120026,0.252102106809616,186.115341186523,54.3780136108398,-17.9926261901855,17.7181053161621,8.43482303619385,0.110315442085266,0.713573396205902
+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%29,0.149858996272087,-20.410530090332,0.812270224094391,0.0426312126219273,3.30855751037598,0.742140114307404,395.136505126953,38.2123107910156,4.0,0.445464551448822,295.250457763672,237.177993774414,-0.6525057554245,-0.0719998851418495,0.237119242548943,58.0724563598633,126.280303955078,-38.3347854614258,16.8516902923584,6.05733966827393,0.257859885692596,0.554535448551178
+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%2C1-2H3,0.0948407351970673,-27.068323135376,1.5435619354248,0.0464386381208897,1.65537822246552,0.687430620193481,405.650970458984,59.6402053833008,5.0,0.307345807552338,408.733367919922,181.363952636719,-0.684912264347076,-0.0777345448732376,0.176106959581375,227.369430541992,107.02237701416,-45.8709449768066,32.5257949829102,2.99916505813599,0.312569350004196,0.692654192447662
+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%29,0.163838446140289,-17.6251983642578,0.719680488109589,0.0468985363841057,6.48050212860107,0.826378345489502,445.469604492188,35.0603446960449,2.0,0.462763637304306,289.603973388672,249.458526611328,-0.619917035102844,-0.0606534779071808,0.256904035806656,40.1454544067383,134.473739624023,-32.6960182189941,14.9216556549072,7.3529167175293,0.173621654510498,0.537236392498016
+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%2C7-10H2,0.101270936429501,-26.5681037902832,1.07127022743225,0.0404641032218933,0.738881587982178,0.952815473079681,734.107421875,47.8678932189941,4.0,0.354208827018738,497.557067871094,272.904174804688,-0.587579131126404,-0.044756792485714,0.227870553731918,224.652877807617,210.262100219727,-34.4833755493164,26.4701042175293,5.23702192306519,0.0471845231950283,0.645791172981262
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.297341287136078,-12.4004859924316,0.504272282123566,0.0641298294067383,2.07591819763184,0.444310367107391,133.906097412109,9.5579652786255,3.0,0.450093060731888,165.730758666992,135.648880004883,-0.41274157166481,-0.136524587869644,0.360448062419891,30.0818786621094,40.8818130493164,-41.1457328796387,5.76403522491455,17.0812110900879,0.555689632892609,0.549906969070435
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.249167785048485,-4.79936933517456,0.545206725597382,0.0363070294260979,0.697403192520142,0.95156753063202,307.287536621094,19.0383434295654,2.0,0.345929265022278,211.217590332031,111.710151672363,-0.28835254907608,-0.0460228472948074,0.382344335317612,99.507438659668,36.0743064880371,-14.8620538711548,12.641655921936,1.67788457870483,0.0484324768185616,0.654070734977722
+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,0.136416077613831,-33.3410301208496,0.040804423391819,0.000929201312828809,0.0,1.0,477.282928466797,42.2467918395996,0.0,0.97529548406601,11.791051864624,465.491882324219,-1.6108934879303,-0.146361619234085,0.097042717039585,-453.700836181641,222.171325683594,-69.8559036254883,5.71320676803589,4.16572570800781,0.0,0.0247045326977968
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.138189539313316,-2.1988251209259,0.241792500019073,0.0284379292279482,4.40518856048584,1.0,290.749084472656,10.5227575302124,1.0,0.191375762224197,235.106750488281,55.6423263549805,-0.0572246313095093,-0.0260108187794685,0.565301597118378,179.464416503906,16.1779556274414,-7.56262111663818,8.17724227905273,4.77840852737427,0.0,0.80862420797348
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.275679409503937,-2.96036410331726,0.825286328792572,0.0333431176841259,0.0607468597590923,0.924470603466034,355.895690917969,30.2942733764648,4.0,0.16734915971756,320.547607421875,64.4248123168945,-0.165869012475014,-0.0199749581515789,0.265562266111374,256.122802734375,24.8017768859863,-7.68980836868286,34.0557250976562,7.14695119857788,0.0755294114351273,0.83265084028244
+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%29,0.139759227633476,-9.956036567688,1.23479843139648,0.0575626194477081,1.08122885227203,0.823199272155762,363.756011962891,27.2971019744873,7.0,0.208415731787682,349.785949707031,92.0949249267578,-0.325109302997589,-0.0509889535605907,0.186314940452576,257.691009521484,40.6949844360352,-22.531042098999,18.9028987884521,1.1797970533371,0.176800698041916,0.791584253311157
+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%2C1-2H3,0.078124113380909,-103.802833557129,2.0678539276123,0.0353310666978359,0.029482776299119,0.89084392786026,1267.55322265625,101.877685546875,7.0,0.382290452718735,878.919067382812,543.948852539062,-1.27976143360138,-0.0512719750404358,0.117232657968998,334.970245361328,773.967346191406,-72.9532470703125,56.804313659668,1.37552499771118,0.109156079590321,0.617709517478943
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.15365169942379,-26.815393447876,0.281682193279266,0.0404105894267559,7.40283679962158,0.765014410018921,358.513031005859,25.0,2.0,0.723586976528168,129.537002563477,339.098663330078,-0.737380504608154,-0.12209939211607,0.25131094455719,-209.561676025391,158.913726806641,-57.2201309204102,3.0,13.7671957015991,0.234985619783401,0.276413023471832
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.183410257101059,-13.2788915634155,0.816802442073822,0.0372552610933781,3.27433037757874,0.824673354625702,381.099304199219,24.5011024475098,3.0,0.287189722061157,329.404968261719,132.716537475586,-0.329087913036346,-0.0621798224747181,0.341551572084427,196.688415527344,61.3311653137207,-28.7346324920654,16.9228973388672,9.4935531616211,0.175326615571976,0.712810277938843
+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%2C4-5H2,0.196880087256432,-7.38663768768311,0.414024770259857,0.0277709923684597,0.965891659259796,1.0,459.908813476562,31.1587238311768,0.0,0.373853296041489,287.970397949219,171.938430786133,-0.247201681137085,-0.0349223390221596,0.1916214376688,116.031967163086,79.0759963989258,-16.061092376709,13.2812767028809,8.81331539154053,0.0,0.626146733760834
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.172683864831924,-21.6276340484619,0.78839772939682,0.052713505923748,0.260672390460968,0.682960510253906,313.242065429688,23.3539295196533,4.0,0.424024760723114,264.172912597656,194.480331420898,-0.58040714263916,-0.102811112999916,0.288075983524323,69.6925888061523,89.1990356445312,-47.1546516418457,14.2900695800781,14.8739910125732,0.317039489746094,0.575975239276886
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.295053899288177,-7.65882015228271,0.611377477645874,0.0523997507989407,2.04139041900635,0.586580514907837,166.99299621582,12.6515512466431,3.0,0.344920933246613,186.493774414062,98.195182800293,-0.321910589933395,-0.0944975614547729,0.349160969257355,88.2985916137695,27.9550838470459,-26.9024124145508,9.56844902038574,13.6725988388062,0.413419485092163,0.655079066753387
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.17561212182045,-4.55980253219604,0.362048417329788,0.0345587246119976,2.21462845802307,0.876408398151398,265.763946533203,13.1763439178467,1.0,0.217343702912331,237.334365844727,65.9077682495117,-0.100540861487389,-0.0495868995785713,0.805164992809296,171.426605224609,19.986011505127,-15.0368375778198,10.6616563796997,30.1761245727539,0.123591616749763,0.782656311988831
+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%29,0.1354059278965,-24.652904510498,1.38618838787079,0.0333917364478111,0.455641716718674,0.871199309825897,552.393493652344,55.3154449462891,3.0,0.322549045085907,429.545196533203,204.515762329102,-0.659994304180145,-0.0613205544650555,0.169092744588852,225.029418945312,129.67546081543,-38.8809700012207,31.6605548858643,2.19108414649963,0.128800675272942,0.677450954914093
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.295919209718704,-9.95194244384766,0.362048894166946,0.0531482957303524,11.5477418899536,0.815506517887115,322.294036865234,18.3647575378418,0.0,0.548641741275787,178.380020141602,216.8271484375,-0.440083086490631,-0.0637174248695374,0.38794732093811,-38.4471206665039,85.6916427612305,-25.1815853118896,6.85724210739136,13.1474761962891,0.184493467211723,0.451358258724213
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.159382924437523,-4.43280410766602,0.369513064622879,0.0381210297346115,0.511262536048889,0.92099118232727,281.844909667969,14.8447580337524,0.0,0.341477662324905,201.523284912109,104.50016784668,-0.191611498594284,-0.047333549708128,0.481271296739578,97.0231170654297,31.9795036315918,-14.4851770401001,8.77324199676514,11.6364450454712,0.0790088325738907,0.658522367477417
+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%2C1H3,0.0817557126283646,-7.08952474594116,0.46603536605835,0.0278691705316305,0.842809319496155,1.0,632.990234375,47.6286888122559,0.0,0.39507669210434,382.910522460938,250.079681396484,-0.304368674755096,-0.0176938828080893,0.0793948397040367,132.830856323242,158.297988891602,-11.2000541687012,17.4913120269775,1.06116580963135,0.0,0.60492330789566
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.184891924262047,-8.51773262023926,0.291728883981705,0.0297446418553591,6.33791589736938,1.0,442.01318359375,21.8915500640869,1.0,0.498627662658691,221.613174438477,220.400009155273,-0.290131866931915,-0.0435966923832893,0.247514575719833,1.213170170784,97.4197158813477,-19.2703132629395,10.2284488677979,15.9728851318359,0.0,0.501372337341309
+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%2C1-6H2,0.157172471284866,-11.2106914520264,1.13809812068939,0.0430550277233124,0.93914383649826,0.814679503440857,391.767333984375,34.692310333252,5.0,0.172894984483719,397.742584228516,83.1426391601562,-0.237903848290443,-0.048478540033102,0.208648279309273,314.599945068359,39.9820671081543,-23.3126125335693,22.0676918029785,6.54221487045288,0.185320496559143,0.827105045318604
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.289350479841232,-7.12345266342163,0.659691572189331,0.0306748561561108,0.818971395492554,0.829428374767303,301.252655029297,25.0191020965576,2.0,0.271444886922836,264.614959716797,98.5901794433594,-0.245787709951401,-0.0539991036057472,0.343967795372009,166.024795532227,35.8084602355957,-19.6127529144287,18.178897857666,5.45626735687256,0.170571640133858,0.728555142879486
+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,,,,,,,,29.5861721038818,3.0,,,,,,,,,,16.0738277435303,,,
+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%2C3-4H2,0.273214757442474,-16.2856540679932,0.61279571056366,0.0278821159154177,0.0,0.82266628742218,389.196624755859,33.3183441162109,3.0,0.493170499801636,239.77685546875,233.314895629883,-0.596280932426453,-0.0727636367082596,0.230439200997353,6.46195316314697,110.379356384277,-34.4238777160645,16.1816558837891,7.17953538894653,0.177333727478981,0.506829500198364
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.478992462158203,-4.79315328598022,0.324853956699371,0.0475662089884281,12.8639011383057,0.659794867038727,152.22053527832,8.32275772094727,1.0,0.258012562990189,171.183090209961,59.5257949829102,-0.112962029874325,-0.0900518521666527,0.904455125331879,111.657302856445,13.7331295013428,-20.7757625579834,6.559241771698,46.6989936828613,0.340205132961273,0.741987407207489
+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%2C1H3,0.11800279468298,-32.5954055786133,1.68105781078339,0.042987123131752,0.222661718726158,0.633237302303314,377.097351074219,52.9282379150391,7.0,0.339954435825348,393.061859130859,202.445297241211,-0.86582362651825,-0.0919141545891762,0.153866082429886,190.616577148438,120.557624816895,-54.735538482666,32.8717613220215,6.18728733062744,0.366762697696686,0.660045564174652
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.120897382497787,-9.58028125762939,0.700163304805756,0.0553258322179317,3.69615602493286,0.915373265743256,470.535278320312,31.3215160369873,2.0,0.317905336618423,350.62158203125,163.414947509766,-0.326326608657837,-0.0362568683922291,0.294637829065323,187.206619262695,84.0012512207031,-18.6373558044434,11.7984838485718,5.80544805526733,0.0846267491579056,0.682094693183899
+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%29,0.0515727698802948,-135.647888183594,2.56387662887573,0.0591919235885143,0.0103693204000592,0.627105832099915,674.701416015625,103.355033874512,20.0,0.554959654808044,478.817657470703,597.07958984375,-3.19712162017822,-0.117184847593307,0.0622641332447529,-118.261901855469,642.396240234375,-126.078857421875,54.0569686889648,1.47353899478912,0.372894167900085,0.445040345191956
+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%2C21-22H2,0.122992366552353,-23.1666145324707,1.02293610572815,0.0590045489370823,4.75059223175049,0.858595848083496,578.882507324219,48.0754814147949,3.0,0.327935487031937,453.119323730469,221.100677490234,-0.499144166707993,-0.050963506102562,0.198703557252884,232.018661499023,149.070495605469,-34.3606147766113,17.264518737793,7.35049200057983,0.141404166817665,0.672064483165741
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.46529084444046,-3.52826356887817,0.413030087947845,0.0564081147313118,21.2966022491455,0.757800698280334,228.482238769531,16.7031364440918,0.0,0.223383828997612,234.155242919922,67.3517913818359,-0.118802890181541,-0.0388120114803314,0.501497268676758,166.803436279297,20.3070392608643,-11.702094078064,9.83886337280273,13.6679439544678,0.242199301719666,0.776616156101227
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.103372484445572,-13.1192607879639,0.79577773809433,0.0555866286158562,3.13064432144165,0.862474083900452,445.019653320312,32.1235160827637,2.0,0.337134957313538,342.025329589844,173.955001831055,-0.40473473072052,-0.0492768660187721,0.258128225803375,168.0703125,89.7573623657227,-25.4258937835693,13.7144842147827,3.48446822166443,0.13752593100071,0.662865042686462
+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%2C1H3,0.104474797844887,-12.8626184463501,0.761449337005615,0.0425371453166008,1.96220588684082,0.883412659168243,461.004547119141,32.9187240600586,1.0,0.359392404556274,334.297912597656,187.547164916992,-0.427186787128448,-0.0472330711781979,0.291956543922424,146.750762939453,97.8705596923828,-24.6483459472656,15.1972770690918,4.78088998794556,0.116587363183498,0.640607595443726
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0836502313613892,-7.03640079498291,0.467849612236023,0.0360860973596573,1.62660217285156,1.0,503.319213867188,30.7899303436279,1.0,0.385816812515259,309.130187988281,194.189010620117,-0.293893158435822,-0.0277756061404943,0.169691041111946,114.941184997559,97.7390594482422,-13.9799957275391,12.55006980896,7.63552045822144,0.0,0.614183187484741
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.135505944490433,-6.52772998809814,0.61162394285202,0.0517256855964661,2.78183698654175,0.886762380599976,335.122314453125,26.4679298400879,2.0,0.332261651754379,252.349472045898,125.567230224609,-0.304339557886124,-0.0457056611776352,0.329637408256531,126.782241821289,47.4539566040039,-17.2729339599609,9.61207008361816,7.14554643630981,0.113237604498863,0.667738318443298
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.483215779066086,-4.07715082168579,0.381989717483521,0.0515446625649929,22.5125560760498,0.763819754123688,254.286407470703,14.9431371688843,0.0,0.254078239202499,248.327911376953,84.5862426757812,-0.130114555358887,-0.0367868207395077,0.520833790302277,163.741668701172,28.1599578857422,-12.2468528747559,9.83886337280273,16.6868495941162,0.236180275678635,0.745921730995178
+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%2C1-4H3,0.153807818889618,-13.3784332275391,0.849323630332947,0.0321121886372566,0.5514235496521,0.90580815076828,562.993408203125,46.2578582763672,3.0,0.322541445493698,421.065673828125,200.471496582031,-0.404367297887802,-0.0346314795315266,0.229445099830627,220.594161987305,124.600486755371,-21.524751663208,26.7821407318115,8.7494764328003,0.09419184923172,0.677458524703979
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.373753756284714,-3.33390855789185,0.211199328303337,0.037675678730011,5.47738790512085,0.725041031837463,144.635101318359,6.98917198181152,1.0,0.32304185628891,135.043258666992,64.4421310424805,-0.10078351944685,-0.0837782919406891,0.971684873104095,70.6011276245117,12.855263710022,-16.7125453948975,5.33082818984985,53.2972030639648,0.274958938360214,0.67695814371109
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0842571407556534,-4.51744031906128,0.419607073068619,0.0349353812634945,1.26934349536896,1.0,474.328704833984,43.2015151977539,0.0,0.438517361879349,266.327331542969,208.001373291016,-0.327712714672089,-0.020078606903553,0.0818469971418381,58.3259582519531,98.6610260009766,-9.52385997772217,13.118483543396,1.09136652946472,0.0,0.561482608318329
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.229960754513741,-10.4641056060791,0.680218398571014,0.0332340449094772,6.1199049949646,0.899033188819885,469.248840332031,29.8862743377686,2.0,0.254144132137299,389.298217773438,132.650115966797,-0.231778740882874,-0.0384102463722229,0.43388843536377,256.648101806641,69.2365036010742,-20.0481643676758,21.295726776123,11.3186912536621,0.100966826081276,0.745855867862701
+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%29,0.16689071059227,-12.6719560623169,0.997053563594818,0.0384736768901348,0.283418327569962,0.860500395298004,476.661560058594,37.8910675048828,4.0,0.28024023771286,398.700347900391,155.234970092773,-0.388205260038376,-0.0412976704537868,0.198432177305222,243.465377807617,85.9901275634766,-22.8762378692627,22.3889331817627,9.22828388214111,0.139499619603157,0.71975976228714
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.11196544021368,-2.78111791610718,0.320301681756973,0.0277730189263821,1.51091206073761,0.988941550254822,442.494201660156,22.5147228240967,1.0,0.436495900154114,252.135528564453,195.306701660156,-0.248108893632889,-0.013891383074224,0.493833303451538,56.8288269042969,87.3884582519531,-6.21559143066406,14.0052766799927,2.44349122047424,0.0110584301874042,0.563504099845886
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.202409699559212,-14.2905654907227,1.00691962242126,0.0388904698193073,0.916633725166321,0.831334292888641,455.640502929688,32.329517364502,1.0,0.236373290419579,418.531097412109,129.552276611328,-0.311682254076004,-0.047572523355484,0.260506629943848,288.978820800781,71.0054397583008,-26.0737075805664,19.82448387146,3.94687223434448,0.168665692210197,0.76362669467926
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.23456983268261,-8.9657621383667,0.556452453136444,0.0477043427526951,1.68193423748016,0.707884132862091,227.761688232422,16.61155128479,3.0,0.441437810659409,179.717361450195,142.032592773438,-0.439770489931107,-0.0866064429283142,0.335732817649841,37.6847610473633,45.6989822387695,-27.8656196594238,9.27044868469238,10.1732120513916,0.292115867137909,0.558562159538269
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.431778222322464,-5.40864419937134,0.607763409614563,0.0313684456050396,2.93302989006042,0.8732750415802,304.095489501953,20.0739307403564,3.0,0.276291608810425,252.012771606445,96.21142578125,-0.232027053833008,-0.0446036644279957,0.359111726284027,155.801345825195,33.5031433105469,-15.5320749282837,15.4240703582764,0.552263081073761,0.126724973320961,0.723708391189575
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,,,,,,,,33.9739303588867,3.0,,,,,,,,,,18.364070892334,,,
+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%29,0.11162219196558,-36.1595916748047,1.45729506015778,0.0341877602040768,0.775791168212891,0.796342492103577,604.838745117188,55.2942733764648,6.0,0.451236248016357,416.797546386719,342.723358154297,-1.19830131530762,-0.0626821741461754,0.135113060474396,74.0741882324219,260.305572509766,-47.6084213256836,25.2497253417969,0.415569573640823,0.203657537698746,0.548763751983643
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.195593938231468,-10.8813972473145,0.724442362785339,0.0533652864396572,3.75145578384399,0.676061451435089,232.514297485352,18.3139305114746,3.0,0.3261878490448,231.740692138672,112.184089660645,-0.350697606801987,-0.091993622481823,0.365571349859238,119.556602478027,38.5828895568848,-31.6388874053955,12.55006980896,16.8242683410645,0.323938518762589,0.6738121509552
+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%29,0.143205851316452,-11.1278839111328,0.917429268360138,0.0470089204609394,3.57984781265259,0.807917535305023,372.134857177734,32.1947212219238,5.0,0.306376665830612,319.489837646484,141.120147705078,-0.405232787132263,-0.0524500533938408,0.210286468267441,178.369689941406,65.001350402832,-24.1590175628662,17.3052768707275,7.07911062240601,0.192082479596138,0.69362336397171
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.195151627063751,-15.4309711456299,0.543049991130829,0.0542371906340122,7.85290241241455,0.681762635707855,260.308929443359,23.1719303131104,2.0,0.494753569364548,192.911956787109,188.905578613281,-0.531772017478943,-0.105847723782063,0.367468804121017,4.00636529922485,72.1274642944336,-40.4145164489746,13.5120697021484,6.76045083999634,0.318237364292145,0.505246460437775
+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%2C7-10H2,0.10226733237505,-24.5261421203613,1.24763667583466,0.0472190417349339,2.17865538597107,0.822079122066498,508.411041259766,50.0034828186035,5.0,0.391793876886368,376.142272949219,242.303115844727,-0.803701877593994,-0.0641248747706413,0.192262098193169,133.839141845703,149.85124206543,-39.6577339172363,26.7405185699463,7.1727819442749,0.177920877933502,0.60820609331131
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,,,,,,,,22.168758392334,4.0,,,,,,,,,,11.6472415924072,,,
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,,,,,,,,27.0223445892334,4.0,,,,,,,,,,15.2176561355591,,,
+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%2C2-5H3,0.110600642859936,-25.343376159668,1.91348600387573,0.0315750204026699,0.0626083388924599,0.785573899745941,505.593933105469,61.6774101257324,8.0,0.282835423946381,461.565826416016,182.032363891602,-0.754640758037567,-0.0611835718154907,0.115610256791115,279.533477783203,117.155708312988,-39.3776359558105,41.076587677002,0.217301622033119,0.21442611515522,0.717164576053619
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.416630834341049,-5.66018486022949,0.207112058997154,0.0378320887684822,9.56480884552002,0.773172378540039,214.438507080078,8.38037872314453,1.0,0.399974495172501,166.416412353516,110.932479858398,-0.138060033321381,-0.0735830366611481,0.745722830295563,55.4839286804199,30.7670021057129,-20.4081745147705,3.93962097167969,46.9137153625488,0.226827636361122,0.600025534629822
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.187073335051537,-6.0881872177124,0.176656007766724,0.0293876323848963,5.9479193687439,1.0,356.175018310547,12.5539646148682,0.0,0.490931421518326,181.317504882812,174.857513427734,-0.170362085103989,-0.0479911416769028,0.377663969993591,6.45999813079834,62.2798805236816,-17.0932464599609,5.88603496551514,26.2731113433838,0.0,0.509068548679352
+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,,,,,,,,25.5935516357422,2.0,,,,,,,,,,13.7644491195679,,,
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.148024991154671,-4.35314178466797,0.631585299968719,0.0543512515723705,3.81820225715637,0.902211904525757,303.190093994141,20.2231369018555,1.0,0.247146084904671,252.998046875,83.0539321899414,-0.207336157560349,-0.0385469347238541,0.413690388202667,169.944122314453,27.9104385375977,-12.9537744522095,11.0948629379272,5.43124055862427,0.0977881029248238,0.75285392999649
+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%2C1-6H2,0.0621478781104088,-41.7972640991211,2.08638954162598,0.0738040804862976,0.340077251195908,0.448055952787399,243.482757568359,39.2542724609375,12.0,0.39093229174614,330.979858398438,212.44059753418,-1.33915662765503,-0.141538932919502,0.110938206315041,118.539245605469,115.444564819336,-76.9151458740234,29.5777263641357,4.08193731307983,0.551944077014923,0.609067738056183
+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%29,0.139373287558556,-19.9485149383545,0.989859879016876,0.0430611222982407,3.93110871315002,0.801854491233826,481.873260498047,41.3058967590332,5.0,0.370372831821442,378.373474121094,222.574996948242,-0.582276701927185,-0.0552377626299858,0.221474170684814,155.798477172852,133.756103515625,-33.1950492858887,19.3361053466797,7.43003797531128,0.198145493865013,0.629627168178558
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0510710850358009,-12.0557708740234,0.616723239421844,0.0193884111940861,0.663190841674805,1.0,737.495483398438,44.5522041320801,1.0,0.299262017011642,516.791137695312,220.704391479492,-0.263382107019424,-0.0221654325723648,0.188587740063667,296.086700439453,162.768493652344,-16.3469066619873,32.2277946472168,0.827600717544556,0.0,0.700737953186035
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.198054999113083,-7.5538067817688,0.176773384213448,0.0285963863134384,5.43753528594971,1.0,301.220977783203,10.5471715927124,0.0,0.485042601823807,155.115966796875,146.104995727539,-0.166504293680191,-0.0832521468400955,0.5,9.01097106933594,44.0098915100098,-25.0772933959961,5.21282815933228,36.4759864807129,0.0,0.514957427978516
+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%2C1-3H3,0.125235885381699,-21.9243621826172,1.11298096179962,0.0400000140070915,2.61809802055359,0.757529079914093,431.701629638672,36.2251014709473,5.0,0.36626398563385,361.154296875,208.726989746094,-0.643240749835968,-0.0675084590911865,0.198576733469963,152.427307128906,118.949600219727,-38.4718055725098,19.1368980407715,3.89080500602722,0.242470934987068,0.63373601436615
+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,0.116388998925686,-27.7469539642334,0.939441084861755,0.0520426519215107,0.880568981170654,0.577044665813446,283.069122314453,33.9843444824219,2.0,0.498279422521591,246.118911743164,244.430862426758,-0.932997703552246,-0.11530526727438,0.192016020417213,1.6880578994751,119.905502319336,-56.5629730224609,10.6616563796997,6.38162088394165,0.422955363988876,0.501720607280731
+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%29,0.164234414696693,-11.4633722305298,0.777860581874847,0.0474828742444515,3.11002039909363,0.826242685317993,391.862274169922,30.4279308319092,4.0,0.325539886951447,319.876312255859,154.393859863281,-0.375447958707809,-0.050963681191206,0.241165667772293,165.482437133789,73.2244033813477,-24.1705532073975,14.8920698165894,8.87864398956299,0.173757299780846,0.674460113048553
+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%2C1-3H3,0.269748449325562,-6.32565784454346,0.518409788608551,0.0613298825919628,5.81820344924927,0.755492210388184,234.076736450195,17.1295509338379,1.0,0.357900738716125,198.943801879883,110.889602661133,-0.288957238197327,-0.0658944994211197,0.446386635303497,88.0542068481445,34.3573036193848,-20.4163188934326,6.9924488067627,15.4457902908325,0.244507789611816,0.642099261283875
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.130218967795372,-3.73124742507935,0.287024289369583,0.0353855267167091,2.2383120059967,1.0,362.872436523438,19.4143447875977,0.0,0.400482922792435,217.548217773438,145.32421875,-0.191734880208969,-0.0283364914357662,0.20497927069664,72.224006652832,52.7341537475586,-10.2825317382812,8.74565601348877,9.553448677063,0.0,0.599517047405243
+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%2C1-2H3,0.118500828742981,-22.9193382263184,1.81302392482758,0.0457581914961338,0.286955207586288,0.792635142803192,559.720886230469,54.2618255615234,7.0,0.275376707315445,511.694213867188,194.457809448242,-0.688998758792877,-0.0459627136588097,0.156761556863785,317.236389160156,137.316772460938,-32.4566612243652,35.0581741333008,3.41525936126709,0.207364857196808,0.724623322486877
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.125258550047874,-2.61225652694702,0.359471887350082,0.0328714698553085,3.35010957717896,1.0,314.964630126953,17.136344909668,1.0,0.229768082499504,242.595809936523,72.3688201904297,-0.10723415017128,-0.0263325087726116,0.340375989675522,170.226989746094,22.7936191558838,-8.29380893707275,10.3636560440063,1.62403392791748,0.0,0.770231902599335
+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%2C1-3H3,0.199655324220657,-14.8679723739624,0.97437423467636,0.0340381897985935,0.0376733429729939,0.937239170074463,580.36083984375,45.841480255127,2.0,0.337238073348999,410.39794921875,208.825836181641,-0.495798081159592,-0.0387754142284393,0.223976761102676,201.572128295898,129.309921264648,-24.0106601715088,23.7945194244385,1.21831333637238,0.0627608150243759,0.662761926651001
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.230724766850471,-9.65995502471924,0.707626521587372,0.0602551773190498,0.696574330329895,0.744983315467834,271.577423095703,19.3295516967773,4.0,0.331566512584686,243.671844482422,120.86979675293,-0.351007640361786,-0.072691023349762,0.258414387702942,122.802040100098,44.0620765686035,-26.4989051818848,8.61044883728027,10.0381517410278,0.255016714334488,0.668433487415314
+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%2B1,0.0858671367168427,-58.3687896728516,2.35006666183472,0.0378565266728401,0.273356348276138,0.902873635292053,1132.58068847656,110.557304382324,8.0,0.315533488988876,858.60693359375,395.810791015625,-1.0833615064621,-0.0370933711528778,0.109853610396385,462.796142578125,496.512084960938,-46.5305824279785,64.8066940307617,0.174714609980583,0.0971263647079468,0.684466540813446
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,,,,,,,,55.0638236999512,6.0,,,,,,,,,,35.3561744689941,,,
+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%29,0.0952768325805664,-59.6211395263672,1.31403422355652,0.054332111030817,0.095782719552517,0.697687804698944,511.098907470703,63.4551010131836,12.0,0.576364040374756,310.339233398438,422.221832275391,-1.78776609897614,-0.111099630594254,0.0923783257603645,-111.882606506348,309.303253173828,-81.3872604370117,36.3508987426758,4.07778644561768,0.302312165498734,0.423635989427567
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.156108051538467,-5.07163715362549,0.458150744438171,0.0424577817320824,0.235650613903999,0.904444575309753,291.929321289062,20.216344833374,1.0,0.328225523233414,216.829940795898,105.941993713379,-0.223850086331367,-0.0486806817352772,0.538754999637604,110.887954711914,34.1951026916504,-15.71275806427,10.6616563796997,16.6166114807129,0.0955554321408272,0.671774446964264
+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%29,0.120288386940956,-9.58715629577637,1.027184009552,0.0344617925584316,0.0,0.922247171401978,445.063171386719,32.4286880493164,5.0,0.292579472064972,341.390960693359,141.194625854492,-0.424829244613647,-0.0411662310361862,0.18077327311039,200.196319580078,68.1384887695312,-19.8662300109863,22.5313129425049,2.54497361183167,0.0777528360486031,0.707420527935028
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.114851489663124,-20.9430732727051,0.870981872081757,0.0514095053076744,0.896884799003601,0.618597149848938,250.490051269531,27.8695163726807,4.0,0.524484813213348,192.551513671875,212.380905151367,-0.96067750453949,-0.127724826335907,0.212026298046112,-19.829381942749,85.9999084472656,-51.7199211120605,15.6984844207764,5.74239301681519,0.38140282034874,0.475515186786652
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.263501137495041,-7.39641904830933,0.558199405670166,0.0582509748637676,10.7373580932617,0.742807805538177,268.207733154297,19.2583446502686,0.0,0.324629843235016,243.857849121094,117.215034484863,-0.268309414386749,-0.0567324794828892,0.436047166585922,126.642822265625,42.323169708252,-20.4845600128174,10.6616563796997,14.8520812988281,0.257192224264145,0.675370156764984
+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%29,0.168767645955086,-35.2198867797852,0.810167253017426,0.0570504851639271,5.23851728439331,0.694384932518005,446.561828613281,41.0455169677734,3.0,0.507305383682251,316.853973388672,326.250183105469,-0.8341925740242,-0.0851579755544662,0.198138728737831,-9.3962173461914,209.812850952148,-54.7654495239258,15.4544839859009,10.4560461044312,0.305615097284317,0.492694646120071
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.290856301784515,-4.13221311569214,0.191909953951836,0.0231354143470526,6.58232688903809,1.0,353.682800292969,13.8875513076782,0.0,0.321184992790222,240.085189819336,113.597602844238,-0.0908032283186913,-0.0330335199832916,0.491586685180664,126.487586975098,40.1775169372559,-11.6833868026733,8.07244873046875,34.2148933410645,0.0,0.678815007209778
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0736788734793663,-2.94200849533081,0.517816185951233,0.0236642304807901,1.08064198493958,1.0,417.011901855469,29.0842742919922,1.0,0.151407480239868,353.873199462891,63.1387214660645,-0.0923897475004196,-0.016917921602726,0.266992032527924,290.734466552734,26.3295993804932,-7.0549750328064,21.295726776123,0.047181386500597,0.0,0.848592519760132
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.180464118719101,-11.4564952850342,0.873062372207642,0.0722246840596199,6.47141456604004,0.567415118217468,194.457977294922,16.1139297485352,3.0,0.249131962656975,257.328826904297,85.379638671875,-0.289675086736679,-0.0975443497300148,0.338318467140198,171.949203491211,29.2603244781494,-33.4292755126953,12.8480701446533,11.7064342498779,0.432584851980209,0.750868022441864
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.205735564231873,-10.5457448959351,0.674642264842987,0.0503811128437519,4.37834310531616,0.696101069450378,270.611511230469,22.7851371765137,2.0,0.366548836231232,246.256164550781,142.497039794922,-0.390384256839752,-0.0697797387838364,0.338392823934555,103.759124755859,55.3961791992188,-27.1270961761475,11.158863067627,12.2294073104858,0.303898930549622,0.633451163768768
+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%29,0.171884596347809,-15.2679414749146,0.779888451099396,0.0328497067093849,0.16216616332531,0.768840670585632,313.413024902344,26.4475154876709,4.0,0.437334835529327,229.366897583008,178.276763916016,-0.606172859668732,-0.0918795987963676,0.2820063829422,51.0901260375977,72.6733932495117,-37.4541358947754,16.4764842987061,7.20400524139404,0.231159314513206,0.562665164470673
+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%29,0.200870364904404,-7.66364431381226,0.841689109802246,0.0427496656775475,4.22592449188232,0.83649754524231,366.512969970703,28.9723091125488,2.0,0.228390112519264,338.082305908203,100.069549560547,-0.249132990837097,-0.039919588714838,0.319197446107864,238.012741088867,43.8456573486328,-17.4908409118652,17.4476909637451,8.04498672485352,0.163502424955368,0.771609902381897
+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%29,0.176587790250778,-24.7261409759521,0.899421632289886,0.0267020892351866,0.727501690387726,0.724916756153107,407.021148681641,46.0302734375,5.0,0.457242161035538,304.743835449219,256.729125976562,-0.757710814476013,-0.0784329697489738,0.197710931301117,48.0147285461426,144.146453857422,-44.0379905700684,29.5117263793945,6.36818933486938,0.275083273649216,0.54275780916214
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.193568557500839,-8.2122859954834,1.11832189559937,0.0436411909759045,0.907033026218414,0.819574356079102,377.879333496094,37.4002380371094,3.0,0.163719952106476,385.581817626953,75.4860000610352,-0.218935772776604,-0.0386308692395687,0.247911497950554,310.095794677734,34.8041648864746,-17.8114490509033,25.4417610168457,7.30734634399414,0.18042565882206,0.836280047893524
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0861977115273476,-6.12387323379517,0.658450305461884,0.0355253666639328,0.498787552118301,0.981361091136932,519.48681640625,37.94189453125,3.0,0.340152889490128,349.292297363281,180.061065673828,-0.339432835578918,-0.0218541976064444,0.281293779611588,169.231216430664,95.315933227539,-11.5685930252075,19.6981048583984,2.77540326118469,0.0186388995498419,0.659847140312195
+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%29,0.115472048521042,-9.5430841445923,1.10828256607056,0.0411126278340816,0.631870567798615,0.85438323020935,382.982269287109,19.8703784942627,2.0,0.210933685302734,353.703582763672,94.5522537231445,-0.29626676440239,-0.0474937967956066,0.246498793363571,259.151306152344,42.3835983276367,-21.2893695831299,9.68762111663818,2.56230211257935,0.145616754889488,0.789066314697266
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.153498813509941,-4.37907886505127,0.55701220035553,0.0606510154902935,3.81677603721619,0.883297204971313,275.081848144531,18.0943431854248,2.0,0.310286611318588,214.794784545898,96.631362915039,-0.250587314367294,-0.0451515465974808,0.372716456651688,118.163414001465,30.0935325622559,-14.0613718032837,7.42565584182739,6.77305936813354,0.116702787578106,0.689713358879089
+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%2C1-5H3,0.148414939641953,-9.02149963378906,1.32767331600189,0.0329922176897526,0.0280046984553337,0.962956130504608,625.283447265625,63.8545837402344,3.0,0.238084748387337,494.740081787109,154.59733581543,-0.41487392783165,-0.0213962625712156,0.1786098331213,340.142730712891,100.385833740234,-13.8933935165405,38.7434158325195,0.0305196307599545,0.037043884396553,0.761915266513824
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.238686218857765,-6.32936143875122,0.687586903572083,0.0463191717863083,0.99083948135376,0.775496661663055,254.100250244141,21.0387229919434,3.0,0.296814203262329,230.406768798828,97.2545318603516,-0.290229946374893,-0.0589535050094128,0.342060387134552,133.152236938477,31.8665447235107,-19.316780090332,13.6432771682739,4.83177995681763,0.224503323435783,0.703185796737671
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,13.0711717605591,1.0,,,,,,,,,,7.24682807922363,,,
+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%29,0.155233219265938,-32.2431297302246,1.02056777477264,0.0419731251895428,0.468660026788712,0.798645734786987,485.261566162109,43.046272277832,4.0,0.426387399435043,348.530181884766,259.075347900391,-0.758625626564026,-0.0873360931873322,0.185648679733276,89.4548416137695,157.415618896484,-53.0658950805664,22.795726776123,7.0106463432312,0.201354280114174,0.573612570762634
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.261582762002945,-5.43278503417969,0.464013308286667,0.0240851305425167,0.592302620410919,0.865025639533997,305.713958740234,25.9771022796631,1.0,0.221378564834595,275.177307128906,78.2387390136719,-0.131928816437721,-0.0434960685670376,0.49388512969017,196.938568115234,27.6508255004883,-15.3722076416016,16.2628974914551,23.5593566894531,0.134974345564842,0.778621435165405
+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%29,0.120115883648396,-64.5511703491211,0.978538751602173,0.0247105695307255,0.0483014620840549,0.876705348491669,811.508483886719,59.0562744140625,8.0,0.604841530323029,365.772186279297,559.862060546875,-1.49778127670288,-0.0753399431705475,0.144153594970703,-194.089874267578,518.2275390625,-69.7372360229492,33.9497261047363,2.25793194770813,0.123294673860073,0.395158439874649
+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%29,0.13060587644577,-40.4760665893555,0.452946037054062,0.0449371449649334,0.443596869707108,0.613562405109406,329.476196289062,34.7951736450195,4.0,0.777328431606293,119.572158813477,417.416717529297,-1.58119797706604,-0.140367865562439,0.162827834486961,-297.844573974609,224.148147583008,-75.3759918212891,8.80882835388184,3.46395230293274,0.386437594890594,0.222671568393707
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.214491844177246,-12.9383420944214,0.737081050872803,0.0331656634807587,0.762239158153534,0.787161409854889,352.129852294922,27.2258949279785,3.0,0.322579771280289,303.038055419922,144.303268432617,-0.350989580154419,-0.0646547749638557,0.307399660348892,158.734786987305,64.5528182983398,-28.9227523803711,18.0161056518555,10.8466930389404,0.21283857524395,0.677420198917389
+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%29,0.154790803790092,-21.0113162994385,1.14410400390625,0.0422940589487553,0.262869954109192,0.701891899108887,341.302398681641,29.2631015777588,6.0,0.358010441064835,312.174224853516,174.086380004883,-0.638018429279327,-0.0888617932796478,0.18759723007679,138.087860107422,84.651351928711,-43.2099914550781,18.5408973693848,4.72281980514526,0.298108100891113,0.641989529132843
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.105061553418636,-4.44029569625854,0.498569041490555,0.0289455521851778,0.0594727918505669,0.999203979969025,443.642608642578,33.457103729248,0.0,0.30478036403656,308.674774169922,135.321273803711,-0.218569859862328,-0.0225244220346212,0.288316011428833,173.353485107422,60.0821151733398,-10.0007543563843,16.9228973388672,0.101899288594723,0.000796018750406802,0.69521963596344
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.177004963159561,-4.38588285446167,0.445840239524841,0.0483482964336872,5.24705410003662,0.942534685134888,346.363311767578,24.7011375427246,1.0,0.364095062017441,233.68278503418,133.797912597656,-0.255271226167679,-0.0324779041111469,0.431352555751801,99.884880065918,49.1681518554688,-11.9350023269653,9.17886257171631,9.10904121398926,0.057465311139822,0.635904908180237
+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,0.193092212080956,-11.261890411377,0.655433058738708,0.0403963401913643,1.53026735782623,0.898606181144714,418.984924316406,29.7335510253906,2.0,0.461898028850555,250.895904541016,215.364990234375,-0.562613189220428,-0.0518028102815151,0.244399026036263,35.5309066772461,100.416275024414,-24.1536254882812,14.1244487762451,0.561455309391022,0.101393796503544,0.538101971149445
+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%2C1-5H3,0.104098469018936,-84.5198669433594,1.55139720439911,0.0221571084111929,0.15714031457901,0.983741521835327,1596.35290527344,113.044410705566,3.0,0.39315927028656,984.742370605469,637.993713378906,-1.00511741638184,-0.0320968925952911,0.121911883354187,346.748657226562,1035.29541015625,-52.084789276123,66.9135894775391,0.788124024868011,0.0162585079669952,0.60684072971344
+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%29,0.0891048386693001,-30.9818515777588,1.69871711730957,0.0652481988072395,0.319453865289688,0.545647025108337,293.813629150391,32.9958953857422,8.0,0.359658658504486,344.803527832031,193.664794921875,-0.95411342382431,-0.10685308277607,0.148254826664925,151.138748168945,104.282356262207,-57.5369987487793,20.2941055297852,1.19064044952393,0.454353004693985,0.640341341495514
+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%2C1-2H3,0.07382932305336,-25.2672672271729,1.64186704158783,0.0365138649940491,0.334343910217285,0.901465117931366,707.377807617188,57.4537887573242,3.0,0.238845854997635,597.276123046875,187.421844482422,-0.515208542346954,-0.0410348884761333,0.175373822450638,409.854248046875,147.069534301758,-32.1999931335449,42.3762092590332,1.07380616664886,0.098534882068634,0.761154174804688
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.122495785355568,-2.50929975509644,0.283629924058914,0.0266413781791925,3.08110809326172,1.0,325.267242431641,15.3763437271118,1.0,0.22723776102066,251.354248046875,73.9130020141602,-0.0834039598703384,-0.023717662319541,0.443878471851349,177.44123840332,24.0414791107178,-7.71457862854004,10.3636560440063,1.86948192119598,0.0,0.77276223897934
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.141729697585106,-3.81836581230164,0.376311331987381,0.0330044999718666,0.32091897726059,0.931143403053284,290.378967285156,16.1783447265625,0.0,0.25139108300209,233.455215454102,78.3968200683594,-0.126369461417198,-0.0392627194523811,0.546015024185181,155.058395385742,24.448205947876,-12.244158744812,10.9596557617188,11.7246150970459,0.0688565745949745,0.748608946800232
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0567370988428593,-3.29640507698059,0.69263619184494,0.0258356630802155,0.563558220863342,1.0,465.195983886719,40.1250305175781,1.0,0.125919342041016,406.618835449219,58.5771713256836,-0.0997805967926979,-0.0152324102818966,0.205598652362823,348.041656494141,27.2498645782471,-7.08605623245239,27.8549671173096,1.01124846935272,0.0,0.874080657958984
+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%2C4-5H2,0.0888064578175545,-25.0603523254395,1.62823009490967,0.05303093791008,0.740646958351135,0.711038827896118,421.604461669922,44.731861114502,7.0,0.315098792314529,406.106384277344,186.835159301758,-0.749090969562531,-0.0712792947888374,0.160570204257965,219.271224975586,110.782333374023,-42.2644577026367,28.2301406860352,2.37788558006287,0.288961201906204,0.684901237487793
+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%29,0.168795615434647,-19.7512626647949,1.06068336963654,0.0511392243206501,1.08291244506836,0.765653312206268,411.273712158203,22.168758392334,4.0,0.397728472948074,323.512542724609,213.641418457031,-0.700454711914062,-0.0684537589550018,0.223942279815674,109.871124267578,114.758331298828,-36.7702102661133,10.3912420272827,4.73219537734985,0.234346702694893,0.602271556854248
+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%2C1-2H3,0.199045017361641,-15.1019744873047,0.811098158359528,0.028258316218853,0.112674556672573,0.956365287303925,658.439514160156,39.1194801330566,3.0,0.310629338026047,474.618774414062,213.86247253418,-0.365479588508606,-0.0318602733314037,0.233412593603134,260.756286621094,147.240310668945,-21.9352016448975,23.1405181884766,6.87998199462891,0.0436347424983978,0.689370632171631
+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%29,0.299379050731659,-10.3743944168091,1.23016965389252,0.0266701802611351,0.395814925432205,0.885637521743774,500.948913574219,36.6379318237305,7.0,0.188584476709366,458.966247558594,106.670265197754,-0.285908907651901,-0.0324255898594856,0.186916083097458,352.295959472656,60.336597442627,-18.3410968780518,20.7040691375732,1.39999055862427,0.114362478256226,0.811415493488312
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.10936301201582,-15.2085580825806,0.506406188011169,0.0397206619381905,3.27093935012817,0.915956318378448,433.977935791016,34.3479309082031,2.0,0.553946673870087,211.338989257812,262.458618164062,-0.628898024559021,-0.0677489042282104,0.264956295490265,-51.1196365356445,124.352279663086,-32.0992698669434,10.4520702362061,5.32206010818481,0.0840436592698097,0.446053296327591
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.243258088827133,-6.75780773162842,0.247317090630531,0.0244629736989737,2.87645220756531,1.0,389.209075927734,19.6915512084961,0.0,0.524119079113007,185.217178344727,203.991897583008,-0.272386610507965,-0.0446107909083366,0.243821561336517,-18.7747135162354,79.3954925537109,-17.3629245758057,8.90844917297363,13.0403833389282,0.0,0.475880950689316
+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%2918,0.126115366816521,-37.3045845031738,0.0289651919156313,0.00365295610390604,1.01930272579193,0.98393166065216,494.913940429688,43.7599983215332,0.0,0.98393166065216,8.08230304718018,494.913940429688,-1.77366232872009,-0.147445917129517,0.0877137333154678,-486.831634521484,248.939849853516,-74.1647415161133,5.03999996185303,3.32436585426331,0.0160683169960976,0.0160683169960976
+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%29,0.174916356801987,-15.3156442642212,1.01356470584869,0.0372889302670956,0.561090111732483,0.715998828411102,337.94091796875,35.0611038208008,5.0,0.345225185155869,309.044097900391,162.941207885742,-0.534394502639771,-0.0687508881092072,0.213853999972343,146.102890014648,76.9058609008789,-32.4494094848633,20.5208988189697,4.62255239486694,0.284001171588898,0.654774844646454
+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,,,,,,,,26.0267581939697,3.0,,,,,,,,,,12.0112419128418,,,
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.403482526540756,-4.30956888198853,0.527976810932159,0.0377846173942089,3.32451319694519,0.823089599609375,245.697937011719,15.7383441925049,2.0,0.253396779298782,222.866226196289,75.6406936645508,-0.179195076227188,-0.0483643151819706,0.441959112882614,147.225524902344,22.5792694091797,-14.4370822906494,11.6196556091309,2.24039578437805,0.176910370588303,0.746603190898895
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0936203524470329,-7.8234896659851,0.390721291303635,0.0268488191068172,0.211984843015671,0.98594856262207,332.721374511719,21.5947227478027,1.0,0.407713204622269,199.875,137.58821105957,-0.268961310386658,-0.068698562681675,0.458673775196075,62.2867851257324,46.4309577941895,-23.1832370758057,14.8452768325806,2.17495822906494,0.0140514327213168,0.592286765575409
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.194774657487869,-11.8292894363403,0.771251261234283,0.0671634078025818,5.64454698562622,0.627696335315704,235.665115356445,18.3139305114746,3.0,0.283936083316803,268.842224121094,106.602233886719,-0.305819183588028,-0.08392034471035,0.366119414567947,162.239990234375,40.0232162475586,-31.5074291229248,12.55006980896,12.7309579849243,0.372303664684296,0.716063916683197
+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%29,0.0462505519390106,-131.182250976562,3.23636269569397,0.0311238840222359,0.122179463505745,0.762782156467438,1022.49792480469,112.31078338623,16.0,0.430887907743454,762.886108398438,577.598693847656,-2.45032477378845,-0.073004774749279,0.0690142884850502,185.287460327148,774.262268066406,-97.8617935180664,73.4192123413086,0.011792691424489,0.237217828631401,0.569112122058868
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.168862283229828,-11.4228868484497,0.81902664899826,0.0482224375009537,2.41691994667053,0.776100039482117,299.289733886719,23.167516708374,3.0,0.342326611280441,253.620513916016,132.012420654297,-0.426312863826752,-0.076811745762825,0.315609008073807,121.608100891113,50.908332824707,-29.6211395263672,14.7364835739136,9.68027687072754,0.223899960517883,0.657673358917236
+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%2C1-3H3,0.273385167121887,-28.7336101531982,0.718409836292267,0.0247354283928871,4.63410377502441,0.974563777446747,649.453674316406,41.7276878356934,1.0,0.528777003288269,314.025115966797,352.379364013672,-0.806154608726501,-0.0647014975547791,0.177592813968658,-38.354248046875,234.827194213867,-43.1173706054688,25.5923118591309,0.0,0.0254362374544144,0.471222996711731
+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,,,,,,,,34.1111717224121,0.0,,,,,,,,,,9.88482761383057,,,
+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%2C17H2,0.148967191576958,-21.8120040893555,0.550873517990112,0.0327612943947315,0.754255592823029,0.860834181308746,460.073425292969,38.1115493774414,3.0,0.58117401599884,223.841812133789,310.608856201172,-0.764406740665436,-0.0763625279068947,0.228440493345261,-86.7670440673828,166.005111694336,-40.8120040893555,11.4884490966797,4.46074867248535,0.139165803790092,0.418825954198837
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.250124216079712,-8.62440299987793,0.476183086633682,0.0650400593876839,9.89346885681152,0.681380271911621,209.230728149414,15.6091718673706,2.0,0.457277029752731,166.653381347656,140.415588378906,-0.4012131690979,-0.0914654806256294,0.39274725317955,26.2377891540527,43.1172676086426,-28.0862102508545,9.29282760620117,14.2384996414185,0.318619757890701,0.542722940444946
+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%29,0.083375409245491,-38.1467819213867,1.58392989635468,0.0594947524368763,0.346109837293625,0.590819895267487,333.381561279297,37.6026878356934,8.0,0.442375421524048,314.650421142578,249.618881225586,-1.25656533241272,-0.119807787239552,0.138348758220673,65.0315475463867,140.852279663086,-67.6038589477539,22.7653121948242,4.23945713043213,0.409180074930191,0.557624578475952
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.245679840445518,-7.92436170578003,0.369786441326141,0.0439439825713634,12.3852586746216,0.85925543308258,327.736358642578,16.6963443756104,1.0,0.362539708614349,243.139465332031,138.279525756836,-0.210306853055954,-0.054470282047987,0.513765335083008,104.859939575195,52.7424430847168,-20.7760009765625,9.70365619659424,27.5802917480469,0.140744581818581,0.637460291385651
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.486229360103607,-5.70842456817627,0.275055259466171,0.0289584454149008,6.23883295059204,0.731523513793945,200.114807128906,12.7159652709961,2.0,0.423854947090149,157.609649658203,115.949317932129,-0.202351003885269,-0.0762806460261345,0.504935622215271,41.6603240966797,31.7189769744873,-20.8672542572021,7.74403476715088,30.6057147979736,0.268476486206055,0.576145052909851
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.128855422139168,-1.78080725669861,0.275671035051346,0.0265646483749151,2.57689356803894,1.0,265.785583496094,13.6163444519043,1.0,0.204740449786186,211.368515014648,54.4170570373535,-0.0709718093276024,-0.0252089146524668,0.479591101408005,156.951461791992,14.4632682800293,-6.70016574859619,10.3636560440063,2.01989269256592,0.0,0.795259535312653
+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%29,0.104883171617985,-14.3037071228027,0.693396866321564,0.044405248016119,2.41535997390747,0.902305901050568,421.364440917969,32.7455177307129,3.0,0.492420375347137,237.03271484375,229.953552246094,-0.672688066959381,-0.0655904188752174,0.20823435485363,7.07915353775024,107.385147094727,-30.629825592041,15.9944839477539,0.110394142568111,0.0976941287517548,0.507579624652863
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.134866386651993,-8.04317665100098,0.569399058818817,0.0460417680442333,4.01581907272339,0.894052982330322,376.611907958984,29.023136138916,1.0,0.381207853555679,260.660736083984,160.580429077148,-0.350779145956039,-0.0453279465436935,0.335337489843369,100.080291748047,67.6430892944336,-19.0939960479736,11.0948629379272,8.00292587280273,0.10594704002142,0.618792176246643
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.281850904226303,-3.0397264957428,0.246681973338127,0.024427680298686,1.19537198543549,1.0,273.42138671875,11.3247575759888,1.0,0.350259065628052,177.653076171875,95.7683181762695,-0.132980063557625,-0.0406602025032043,0.405615746974945,81.8847503662109,26.1851062774658,-11.1173696517944,8.47524166107178,3.07021713256836,0.0,0.649740934371948
+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%2C1-4H3,0.182491928339005,-22.2426433563232,1.19387233257294,0.0439463667571545,3.03933548927307,0.946662664413452,742.928405761719,50.0242385864258,3.0,0.286113291978836,560.248901367188,224.537933349609,-0.478483110666275,-0.036114614456892,0.204955026507378,335.7109375,176.214416503906,-28.3422737121582,35.6897621154785,2.51569819450378,0.0533373169600964,0.713886737823486
+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%2C1-3H3,0.0930694490671158,-4.76421785354614,1.11257553100586,0.039161179214716,0.0,0.974678754806519,518.588134765625,47.5914459228516,3.0,0.219252198934555,415.405151367188,116.655448913574,-0.312437176704407,-0.0168294310569763,0.254213362932205,298.749694824219,62.0677680969238,-8.9542760848999,29.2665538787842,0.781888484954834,0.0253212247043848,0.780747830867767
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.205271109938622,-9.86702728271484,0.776198625564575,0.0374168083071709,0.154931992292404,0.767170488834381,296.374176025391,23.6007232666016,4.0,0.325664728879929,260.509948730469,125.811172485352,-0.374858826398849,-0.0661133900284767,0.290560126304626,134.698791503906,48.603515625,-25.5409984588623,15.9212770462036,5.38690948486328,0.232829496264458,0.674335241317749
+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%2B1,0.114248722791672,-21.0778617858887,1.13561737537384,0.0574995838105679,1.58721709251404,0.660694003105164,310.464050292969,35.0678939819336,4.0,0.407854855060577,278.252532958984,191.653427124023,-0.782185077667236,-0.0954563096165657,0.190218016505241,86.5990982055664,90.0590896606445,-44.8554878234863,18.3141040802002,5.83431720733643,0.339305967092514,0.592145144939423
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.5,-3.81453466415405,0.0588680058717728,0.0294340029358864,36.1973991394043,1.0,323.579528808594,7.88000011444092,0.0,0.553120970726013,144.60090637207,178.978622436523,-0.072863407433033,-0.0364317037165165,0.5,-34.3777275085449,57.913818359375,-11.7885541915894,0.839999973773956,42.0889625549316,0.0,0.446878999471664
+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%2B1,0.0908816307783127,-82.3643798828125,1.73708248138428,0.0377065613865852,0.182728365063667,0.902467966079712,1130.10095214844,102.603340148926,7.0,0.464522510766983,670.543029785156,581.690734863281,-1.50690531730652,-0.05252530798316,0.113147720694542,88.8522491455078,728.412780761719,-65.7739639282227,57.3606605529785,0.0199948530644178,0.0975320115685463,0.535477519035339
+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%29,0.0951677933335304,-69.2422027587891,1.14580392837524,0.0446657165884972,0.114807717502117,0.739957451820374,575.177124023438,63.4551010131836,12.0,0.634938418865204,283.766418457031,493.544616699219,-1.99285519123077,-0.114599093794823,0.0908154621720314,-209.778213500977,383.6376953125,-89.0791397094727,36.3508987426758,2.83202171325684,0.260042518377304,0.365061610937119
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.242115512490273,-11.7121133804321,0.921772420406342,0.042139895260334,3.07657122612,0.968538284301758,445.58251953125,34.115894317627,4.0,0.321386843919754,312.200531005859,147.856185913086,-0.436545521020889,-0.0553366057574749,0.222961068153381,164.344360351562,68.0222244262695,-25.4579772949219,30.232105255127,0.0,0.0314617417752743,0.678613126277924
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.162219822406769,-11.7280435562134,0.659972429275513,0.0498832836747169,4.24452686309814,0.854195475578308,385.074554443359,25.8719291687012,0.0,0.327741920948029,303.056488037109,147.747299194336,-0.321752369403839,-0.0577099211513996,0.321401596069336,155.309188842773,66.6050415039062,-26.0158500671387,14.7640695571899,10.5078191757202,0.14580449461937,0.672258079051971
+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%2C3-6H2,0.168795615434647,-20.7205486297607,1.10223245620728,0.0480959601700306,0.414054751396179,0.798539757728577,430.22900390625,34.0115165710449,5.0,0.37413626909256,337.196411132812,201.573287963867,-0.658905625343323,-0.0713830217719078,0.223942279815674,135.623123168945,108.601570129395,-38.4590110778809,21.2084846496582,8.46310424804688,0.201460257172585,0.62586373090744
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.207780539989471,-2.83793497085571,0.419957846403122,0.0429928079247475,3.41522264480591,0.944211781024933,292.109405517578,19.4211368560791,1.0,0.296912312507629,217.513214111328,91.8553237915039,-0.177347227931023,-0.0296517387032509,0.505981922149658,125.65788269043,28.4171466827393,-9.17331504821777,9.17886257171631,8.7328052520752,0.0557882338762283,0.703087687492371
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.303674966096878,-5.67099046707153,0.515049159526825,0.0417916476726532,6.83211660385132,0.839624404907227,266.733947753906,16.1783447265625,2.0,0.255847424268723,236.404220581055,81.2782440185547,-0.177079290151596,-0.0561917312443256,0.564998209476471,155.1259765625,25.8206748962402,-17.8511276245117,10.3636560440063,16.0744171142578,0.160375580191612,0.744152545928955
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.140327051281929,-11.9622850418091,1.03797829151154,0.0494470410048962,0.0558777935802937,0.696536421775818,260.245849609375,25.3031024932861,4.0,0.307357281446457,258.791046142578,114.837432861328,-0.46059849858284,-0.0856907963752747,0.262275755405426,143.95361328125,42.9065361022949,-32.0165214538574,16.9228973388672,7.98469877243042,0.303463608026505,0.692642748355865
+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%29,0.21260978281498,-11.4017601013184,0.661992192268372,0.0407920219004154,5.09374284744263,0.857550263404846,444.389251708984,36.9703102111816,2.0,0.357657998800278,332.866638183594,185.341156005859,-0.36859929561615,-0.0424584373831749,0.337852209806442,147.525466918945,96.0452346801758,-22.0022945404053,15.5316905975342,11.9597082138062,0.142449706792831,0.6423419713974
+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%2C1H3,0.161237567663193,-14.6519937515259,1.25712656974792,0.0351836234331131,0.0912726745009422,0.913923978805542,586.199768066406,49.9838600158691,4.0,0.311322212219238,441.724670410156,199.685119628906,-0.568293988704681,-0.0356143936514854,0.170793071389198,242.039566040039,128.079986572266,-22.8434200286865,27.6121406555176,1.07494246959686,0.0860760360956192,0.688677787780762
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.140554934740067,-1.89459204673767,0.315765917301178,0.0315423496067524,2.69581770896912,1.0,333.848815917969,20.7479305267334,0.0,0.28448486328125,238.873870849609,94.9749298095703,-0.125546783208847,-0.0169987138360739,0.139904662966728,143.898956298828,31.7072658538818,-5.67500019073486,10.9320697784424,1.97111630439758,0.0,0.71551513671875
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.248024508357048,-3.21261835098267,0.253947108983994,0.0281189661473036,1.49760687351227,1.0,303.878143310547,18.8895511627197,0.0,0.429331928491592,173.413558959961,130.464599609375,-0.191052585840225,-0.0347904600203037,0.323617517948151,42.9489593505859,39.6453437805176,-10.5720615386963,8.61044883728027,15.538613319397,0.0,0.570668041706085
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.181896656751633,-3.43917393684387,0.196757674217224,0.0326462909579277,5.0258846282959,1.0,305.127868652344,11.0407581329346,0.0,0.414845168590546,178.547058105469,126.580825805664,-0.139491230249405,-0.0369394458830357,0.293559193611145,51.9662284851074,38.6233367919922,-11.2712545394897,6.559241771698,13.8572931289673,0.0,0.585154831409454
+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%2C2-3H3,0.166522175073624,-17.7367515563965,1.16028344631195,0.0326336435973644,0.439899384975433,0.861078560352325,528.461120605469,59.7962036132812,3.0,0.255293548107147,457.041229248047,156.678756713867,-0.397757947444916,-0.0470905266702175,0.189779549837112,300.362457275391,96.156883239746,-28.9003982543945,34.4417953491211,0.0972847118973732,0.138921454548836,0.744706451892853
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.122446238994598,-11.2073278427124,0.585919797420502,0.0436144359409809,3.72454738616943,0.929725170135498,450.501342773438,31.869930267334,1.0,0.421887964010239,280.126068115234,204.427185058594,-0.42758584022522,-0.0477330349385738,0.305756390094757,75.6988754272461,99.0558624267578,-23.1291961669922,12.6080703735352,4.17093801498413,0.0702748596668243,0.578112006187439
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.557038903236389,-10.417013168335,0.102049574255943,0.0297325942665339,8.26855373382568,0.946754097938538,267.288970947266,10.2177934646606,0.0,0.867691218852997,37.3536033630371,244.967819213867,-0.669248998165131,-0.130693972110748,0.216338753700256,-207.614212036133,69.1596603393555,-36.8977088928223,5.54220676422119,8.36537265777588,0.0532458908855915,0.132308781147003
+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%29,0.322192192077637,-22.5371208190918,0.645842790603638,0.0407183766365051,0.0,0.859581708908081,495.453186035156,36.6409301757812,2.0,0.55349600315094,257.35986328125,319.028869628906,-0.800600707530975,-0.0678371340036392,0.186718568205833,-61.6689987182617,183.884628295898,-39.1005592346191,16.1590690612793,8.39638423919678,0.140418320894241,0.44650399684906
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.531400680541992,-9.6534824371338,0.11771234869957,0.0422445610165596,26.1707324981689,1.0,350.703155517578,10.7267932891846,0.0,0.665422797203064,117.337272644043,233.365875244141,-0.234111845493317,-0.078488253057003,0.384534329175949,-116.028602600098,81.8421478271484,-27.5260772705078,2.35320711135864,32.1631278991699,0.0,0.334577172994614
+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%2C1-3H3,0.0814542099833488,-34.978630065918,1.9800546169281,0.05417200922966,0.636082708835602,0.757064640522003,518.253479003906,52.2846870422363,2.0,0.259551376104355,506.878845214844,177.677551269531,-0.694073677062988,-0.0746421739459038,0.134424090385437,329.201293945312,121.630310058594,-51.0967826843262,29.9453125,4.62834882736206,0.242935359477997,0.740448653697968
+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%2C7H2,0.107928685843945,-6.75740528106689,0.566501080989838,0.0320323556661606,2.01274991035461,0.93819785118103,417.151245117188,30.3703098297119,2.0,0.270499438047409,324.358093261719,120.272270202637,-0.210059106349945,-0.0341807641088963,0.339541614055634,204.085815429688,53.4766998291016,-15.1978054046631,17.1496906280518,9.33030414581299,0.0618021637201309,0.729500532150269
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.221953719854355,-12.1936120986938,0.568598508834839,0.0512455850839615,4.64492702484131,0.829196393489838,340.515838623047,19.1667575836182,1.0,0.420718848705292,237.886245727539,172.771408081055,-0.412960261106491,-0.0723057016730309,0.365456938743591,65.1148300170898,70.9498977661133,-29.6928901672363,7.15524196624756,10.3973913192749,0.170803606510162,0.579281151294708
+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%29,0.121322743594646,-47.800121307373,1.26465785503387,0.0562010183930397,3.83832931518555,0.613220512866974,462.120513916016,52.3251037597656,9.0,0.478650093078613,392.887176513672,360.708801269531,-1.16107940673828,-0.084168940782547,0.135082826018333,32.178394317627,271.828704833984,-63.429370880127,26.3368988037109,4.02396774291992,0.386779457330704,0.521349906921387
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.130058914422989,-3.89376258850098,0.458065450191498,0.0340815372765064,0.801674783229828,1.0,426.927673339844,24.7147235870361,3.0,0.316093742847443,291.978515625,134.949172973633,-0.211712688207626,-0.0213629323989153,0.279443323612213,157.029327392578,57.6135368347168,-9.12042713165283,14.0052766799927,2.10695314407349,0.0,0.683906257152557
+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,,,,,,,,40.0155143737793,2.0,,,,,,,,,,15.9924840927124,,,
+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%2920,0.125341817736626,-40.4611434936523,0.119677253067493,0.0128073124215007,0.0,0.916942179203033,470.344207763672,40.2019996643066,1.0,0.934030890464783,33.8387489318848,479.109832763672,-1.69446420669556,-0.153776675462723,0.161628842353821,-445.271087646484,245.758712768555,-78.8795318603516,5.15799999237061,6.8860969543457,0.0830577984452248,0.0659690871834755
+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%2C1H3,0.143894895911217,-17.4248065948486,0.752225935459137,0.0305842217057943,0.733098685741425,0.911200404167175,514.002380371094,44.2943077087402,3.0,0.474051356315613,296.684295654297,267.409362792969,-0.678001046180725,-0.0547602660953999,0.200345665216446,29.274923324585,150.84391784668,-30.8899173736572,17.0856914520264,9.01487445831299,0.0887995958328247,0.525948643684387
+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%29,0.189398601651192,-19.8953628540039,0.807137727737427,0.0304407682269812,0.321641862392426,0.896018326282501,711.829284667969,43.4754447937012,2.0,0.422144562005997,459.069213867188,335.366882324219,-0.589643716812134,-0.0315234623849392,0.247099101543427,123.702339172363,266.427551269531,-25.0433769226074,26.9245548248291,0.499634236097336,0.10398168861866,0.577855408191681
+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%2C15H2,0.158551320433617,-15.2238130569458,0.679127395153046,0.0447963289916515,1.25652873516083,0.807973921298981,379.514770507812,33.3451385498047,3.0,0.445845276117325,260.292938232422,209.418731689453,-0.54639208316803,-0.0690018534660339,0.246772617101669,50.8741989135742,98.3664169311523,-32.4109764099121,11.0948629379272,5.56006097793579,0.19202609360218,0.554154694080353
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.142807096242905,-1.16822028160095,0.345726937055588,0.027949308976531,2.11349511146545,1.0,335.285125732422,23.841516494751,0.0,0.207384586334229,265.752166748047,69.5329666137695,-0.0904580354690552,-0.010391928255558,0.134284555912018,196.219192504883,23.3133697509766,-3.48425889015198,13.118483543396,1.46962773799896,0.0,0.792615413665771
+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%29,0.168458580970764,-17.4627532958984,0.755996108055115,0.0372983366250992,0.349654465913773,0.734054744243622,301.627044677734,26.4475154876709,4.0,0.461232632398605,221.382400512695,189.522964477539,-0.647199690341949,-0.103425838053226,0.278909027576447,31.8594398498535,77.8760070800781,-42.498233795166,16.4764842987061,7.79209566116333,0.265945255756378,0.538767397403717
+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%2C5-6H2,0.0923461243510246,-31.7367763519287,1.41529083251953,0.0722543895244598,1.68538045883179,0.482881516218185,256.508728027344,42.3071022033691,1.0,0.40045952796936,318.478454589844,212.725799560547,-0.945335149765015,-0.112470775842667,0.163337752223015,105.752662658691,113.000854492188,-59.7449569702148,17.2208976745605,3.98183274269104,0.517118513584137,0.59954047203064
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.234540984034538,-2.62962055206299,0.117376305162907,0.0196399986743927,5.89416646957397,1.0,221.862640380859,9.9039649963379,0.0,0.392721384763718,134.732437133789,87.1302032470703,-0.0759061574935913,-0.0534225665032864,0.74269026517868,47.6022300720215,19.3309383392334,-11.8524713516235,6.75603485107422,59.5255889892578,0.0,0.60727858543396
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.281941384077072,-17.834623336792,0.794394552707672,0.0307790637016296,0.948734402656555,0.919822692871094,647.936645507812,34.1031036376953,2.0,0.390592932701111,429.275329589844,275.139434814453,-0.509158670902252,-0.0359423980116844,0.26088547706604,154.13591003418,193.812271118164,-25.3183555603027,21.7128982543945,0.312048316001892,0.0801773220300674,0.609407067298889
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.210752800107002,-2.98101687431335,0.35086727142334,0.0432119369506836,6.10759115219116,0.89618456363678,245.597381591797,11.8427581787109,1.0,0.16635750234127,228.457855224609,45.589900970459,-0.0700173079967499,-0.0396928153932095,0.838823616504669,182.867965698242,12.4938106536865,-10.8777275085449,8.47524166107178,23.8648548126221,0.10381542891264,0.833642482757568
+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%29,0.141862466931343,-31.1549129486084,0.988074600696564,0.0425575338304043,0.562134325504303,0.692263960838318,412.45556640625,35.9915161132812,3.0,0.489972174167633,303.878051757812,291.928741455078,-0.949220836162567,-0.0877638459205627,0.180604815483093,11.9493017196655,173.933120727539,-52.2902946472168,20.8464832305908,0.127662017941475,0.30773600935936,0.510027825832367
+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%29,0.127654105424881,-14.513710975647,0.941603660583496,0.0512962974607944,5.1198582649231,0.888391196727753,485.051177978516,34.8618965148926,5.0,0.360677778720856,349.062438964844,196.925827026367,-0.531211793422699,-0.0486868731677532,0.212946712970734,152.136596679688,107.519187927246,-26.5824604034424,17.7181053161621,3.67527389526367,0.111608773469925,0.639322221279144
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.206047922372818,-6.99713277816772,0.362928360700607,0.040359053760767,1.5940625667572,0.825511395931244,250.952117919922,14.3807582855225,2.0,0.436291486024857,171.365112304688,132.630844116211,-0.280894368886948,-0.0757154524326324,0.413182497024536,38.7342681884766,40.3192405700684,-23.0171909332275,10.8192415237427,11.2200288772583,0.174488604068756,0.563708543777466
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.189187541604042,-12.4020366668701,0.817125856876373,0.0809161514043808,2.35012888908386,0.553359568119049,208.852798461914,18.7471370697021,4.0,0.337613552808762,250.002471923828,127.424438476562,-0.416483074426651,-0.0870617255568504,0.320731967687607,122.57804107666,48.0934143066406,-32.8594398498535,11.4568634033203,10.2667083740234,0.446640402078629,0.662386476993561
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.327744632959366,-13.3621187210083,0.140256524085999,0.0168527290225029,7.01915311813354,1.0,398.754821777344,21.7003784179688,0.0,0.763677895069122,94.2345886230469,304.520233154297,-0.453240662813187,-0.0840356200933456,0.212180733680725,-210.28564453125,121.428916931152,-33.5096092224121,5.37962102890015,11.3906116485596,0.0,0.2363221347332
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.219104617834091,-10.3459491729736,0.483377933502197,0.0511014051735401,4.75494909286499,0.803149163722992,285.321624755859,19.1667575836182,1.0,0.513920843601227,172.681365966797,182.572219848633,-0.511064887046814,-0.0819772556424141,0.360040187835693,-9.8908462524414,64.8594360351562,-29.1227149963379,7.15524196624756,9.75111293792725,0.19685086607933,0.486079186201096
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.537925243377686,-5.29755926132202,0.229597985744476,0.0355829559266567,9.30436325073242,0.67683333158493,166.812118530273,9.62237930297852,2.0,0.467328459024429,131.28205871582,115.177619934082,-0.201433077454567,-0.0872135758399963,0.55928498506546,16.1044330596924,28.3866386413574,-21.49462890625,5.55762100219727,34.8718643188477,0.323166698217392,0.532671511173248
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.20513291656971,-4.23195362091064,0.463310092687607,0.0351126082241535,0.232241541147232,0.939185619354248,313.390197753906,18.8079299926758,2.0,0.29345029592514,235.763565063477,97.9193496704102,-0.192425936460495,-0.0380078181624413,0.412310391664505,137.844223022461,32.674015045166,-12.682559967041,16.5120697021484,8.22117900848389,0.0608143955469131,0.70654970407486
+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%29,0.118845582008362,-24.3727645874023,1.04757225513458,0.0484900325536728,4.25915431976318,0.854863822460175,542.199523925781,44.3478965759277,4.0,0.406607985496521,376.360382080078,257.892150878906,-0.717824399471283,-0.0605871342122555,0.223086312413216,118.468238830566,163.568740844727,-38.4275398254395,22.574104309082,7.94155645370483,0.145136207342148,0.593392014503479
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.299379050731659,-12.8853797912598,1.18099653720856,0.024915549904108,0.593722403049469,0.912135004997253,602.115051269531,45.9614105224609,4.0,0.221018940210342,514.217956542969,145.898178100586,-0.335082083940506,-0.0295703541487455,0.186916083097458,368.319793701172,96.3097381591797,-19.519868850708,43.7025871276855,0.287450522184372,0.0878650024533272,0.778981029987335
+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%2C1H3,0.0757920667529106,-11.0903224945068,0.733706295490265,0.0361070483922958,2.08746123313904,0.965168237686157,580.254211425781,45.7838935852051,2.0,0.33411180973053,400.328582763672,200.866317749023,-0.368139803409576,-0.0306841153651476,0.231967225670815,199.462249755859,120.759803771973,-18.4471340179443,19.3361053466797,4.85755109786987,0.0348317660391331,0.66588819026947
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.607757329940796,-8.56246376037598,0.16688372194767,0.0349056795239449,8.81116199493408,0.944487690925598,246.666397094727,8.70458602905273,0.0,0.75119948387146,64.9777908325195,196.186447143555,-0.503869473934174,-0.125536888837814,0.251916706562042,-131.208648681641,51.2368812561035,-32.7857475280762,6.21541404724121,9.54003620147705,0.0555123053491116,0.248800501227379
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.254047274589539,-5.15152788162231,0.244226023554802,0.0315356403589249,1.62185728549957,1.0,329.852386474609,16.5979652404785,0.0,0.509154200553894,161.906661987305,167.945724487305,-0.25333559513092,-0.0473474711179733,0.254671931266785,-6.0390739440918,55.3973007202148,-15.61767578125,6.72203493118286,11.4158554077148,0.0,0.490845799446106
+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%2C1-3H3,0.134002491831779,-17.3185195922852,1.13458442687988,0.0503144189715385,2.9080855846405,0.677567422389984,321.692047119141,37.2950668334961,2.0,0.301902770996094,331.439117431641,143.335876464844,-0.490668267011642,-0.0768307596445084,0.237814456224442,188.103225708008,68.0522918701172,-36.4773216247559,21.4309329986572,6.07509899139404,0.322432607412338,0.698097229003906
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.216791942715645,-10.2455167770386,0.425594359636307,0.0506347939372063,9.38074493408203,0.869953095912933,315.630828857422,16.4179649353027,2.0,0.511546194553375,177.217697143555,185.595932006836,-0.445714950561523,-0.0778335258364677,0.324997246265411,-8.3782262802124,67.3367309570312,-28.2390632629395,9.66203498840332,11.4480628967285,0.130046918988228,0.488453805446625
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.092858575284481,-4.57296943664551,0.512528657913208,0.0366396084427834,0.210259944200516,0.93214762210846,290.299407958984,16.1783447265625,2.0,0.230744495987892,239.569808959961,71.8609313964844,-0.153737187385559,-0.0471493117511272,0.5671706199646,167.708877563477,22.3797016143799,-14.683744430542,12.2796564102173,11.9850616455078,0.0678523853421211,0.769255518913269
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.138233885169029,-5.97951173782349,0.363502353429794,0.035451665520668,0.965093851089478,0.919569075107574,366.625335693359,20.216344833374,0.0,0.362267196178436,254.259307861328,144.433227539062,-0.206489279866219,-0.0376174636185169,0.604933142662048,109.826072692871,57.5844535827637,-14.997802734375,10.6616563796997,19.3985137939453,0.0804309025406837,0.637732803821564
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0892886519432068,-2.4713613986969,0.41874834895134,0.0234780013561249,1.33329236507416,1.0,361.771881103516,22.897102355957,1.0,0.168195709586143,300.923400878906,60.8484764099121,-0.0846733674407005,-0.0188828092068434,0.32366344332695,240.074935913086,22.0132675170898,-6.83126974105835,16.9228973388672,0.0,0.0,0.831804275512695
+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%2C1-4H3,0.0585708767175674,-6.5687198638916,0.753988146781921,0.031677033752203,1.14022278785706,0.971898972988129,604.052551269531,46.7894477844238,2.0,0.306197285652161,431.210784912109,190.307083129883,-0.332759022712708,-0.0170048773288727,0.258293598890305,240.903701782227,118.279251098633,-10.5688352584839,28.0105533599854,2.54847049713135,0.0281010288745165,0.693802714347839
+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%2C6H2,0.10408665984869,-7.17859983444214,0.587897419929504,0.0319348983466625,1.88814032077789,1.0,435.538543701172,28.7455158233643,1.0,0.28298208117485,312.288940429688,123.24959564209,-0.232022687792778,-0.0378430895507336,0.208086460828781,189.039337158203,53.6799468994141,-16.4821224212646,16.3544845581055,10.2757987976074,0.0,0.717017948627472
+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,,,,,,,,26.821964263916,3.0,,,,,,,,,,13.5580348968506,,,
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.29079881310463,-4.2405800819397,0.304962962865829,0.038648247718811,1.37178456783295,0.90208637714386,210.427276611328,9.83596515655518,1.0,0.39585679769516,140.926864624023,92.3404541015625,-0.199822917580605,-0.07793228328228,0.717675685882568,48.5864143371582,21.5400123596191,-18.1790561676025,7.80203485488892,16.3917484283447,0.0979136228561401,0.60414320230484
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.164832636713982,-9.0653715133667,0.560272812843323,0.0252988766878843,0.559846520423889,0.821502685546875,293.332366943359,21.8339290618896,3.0,0.365662783384323,226.501571655273,130.566497802734,-0.322968482971191,-0.0711022838950157,0.337355077266693,95.93505859375,46.6211318969727,-25.3883571624756,14.4660701751709,11.0966510772705,0.178497329354286,0.634337186813354
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.354477733373642,-12.1855745315552,0.209559246897697,0.0521081425249577,11.2147340774536,0.532720923423767,152.189483642578,10.8175859451294,2.0,0.755949676036835,69.7211074829102,215.962219238281,-0.649113059043884,-0.149305641651154,0.382776528596878,-146.241119384766,61.6968078613281,-42.6541328430176,3.98441410064697,14.1604518890381,0.467279106378555,0.244050309062004
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.170934543013573,-8.7504243850708,0.675511240959167,0.0422663278877735,4.47254991531372,0.884075939655304,392.678375244141,27.2055168151855,0.0,0.274948716163635,322.044708251953,122.123458862305,-0.256162464618683,-0.0443541519343853,0.338667839765549,199.921234130859,54.243350982666,-19.7007007598877,16.9504833221436,8.71896743774414,0.115924082696438,0.725051283836365
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.118950508534908,-6.98244047164917,0.794139325618744,0.0608456023037434,2.37354874610901,0.852697491645813,320.871856689453,21.9899291992188,2.0,0.239316254854202,286.246887207031,90.0552062988281,-0.249841600656509,-0.0493098795413971,0.332431435585022,196.191696166992,33.8879661560059,-18.5554122924805,11.5280704498291,5.43421316146851,0.147302508354187,0.76068377494812
+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%2C16-17H2,0.102954588830471,-16.372652053833,0.639459311962128,0.0443307347595692,3.28197312355042,0.92272162437439,476.159790039062,37.4415168762207,2.0,0.469755828380585,273.626342773438,242.412033081055,-0.566512107849121,-0.0614829994738102,0.249430686235428,31.2143077850342,125.093910217285,-31.7275867462158,12.6384840011597,5.23794031143188,0.077278345823288,0.530244171619415
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.237734392285347,-11.995623588562,0.560271441936493,0.0299988351762295,1.43547379970551,0.787160515785217,315.338409423828,21.0387229919434,3.0,0.429280608892441,228.631561279297,171.970855712891,-0.42142191529274,-0.0747473314404488,0.340709775686264,56.6607093811035,68.8919372558594,-29.9439601898193,13.6432771682739,10.7315492630005,0.212839499115944,0.570719361305237
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.151603564620018,-8.46305751800537,0.588871419429779,0.0445498377084732,4.41022253036499,0.869306683540344,370.041320800781,23.316722869873,1.0,0.280669033527374,306.200561523438,119.473533630371,-0.229766219854355,-0.0467060171067715,0.425884425640106,186.727035522461,50.8567886352539,-19.8815422058105,13.2812767028809,8.84182643890381,0.130693346261978,0.719330966472626
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.215010657906532,-3.58607721328735,0.354220539331436,0.0355773381888866,12.6905031204224,0.950823247432709,316.0634765625,15.7451372146606,0.0,0.254326730966568,247.869506835938,84.5408325195312,-0.120813973248005,-0.032454177737236,0.455862015485764,163.328674316406,28.1022453308105,-10.788104057312,11.3928632736206,7.45191669464111,0.0491767749190331,0.745673298835754
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0627406388521194,-3.87457132339478,0.583097815513611,0.0235267356038094,0.746717870235443,1.0,455.310607910156,35.2714462280273,1.0,0.186290144920349,370.49072265625,84.8198852539062,-0.133493989706039,-0.0186899472028017,0.227353751659393,285.670867919922,38.6193962097168,-8.50973129272461,25.6685543060303,0.0,0.0,0.813709855079651
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.149083182215691,-7.95787191390991,0.483752369880676,0.0519517660140991,2.40755867958069,0.88392698764801,316.246185302734,19.607551574707,2.0,0.419146567583084,207.814331054688,149.959808349609,-0.349077999591827,-0.0621697455644608,0.363095372915268,57.8545227050781,53.6517372131348,-22.2427272796631,6.75244903564453,7.79595613479614,0.116073034703732,0.580853402614594
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.238082319498062,-7.66011476516724,0.578948855400085,0.0519113466143608,4.97719097137451,0.668871760368347,206.639663696289,19.2583446502686,0.0,0.367445319890976,195.419952392578,113.517692565918,-0.336306184530258,-0.0802589729428291,0.390879392623901,81.9022598266602,35.0698890686035,-24.7950191497803,8.74565601348877,13.4583473205566,0.331128269433975,0.632554650306702
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,,,,,13.5567579269409,3.0,,,,,,,,,,16.9592418670654,,,
+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%29,0.146045953035355,-14.0034322738647,0.69800990819931,0.0402016080915928,2.30035495758057,0.855375528335571,484.611114501953,35.2815170288086,4.0,0.461804389953613,304.913513183594,261.634246826172,-0.598934769630432,-0.0436276085674763,0.214430093765259,43.2792663574219,148.228302001953,-24.7171249389648,17.078483581543,8.38696765899658,0.144624456763268,0.538195610046387
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.244436547160149,-8.52932453155518,0.598620653152466,0.0544282272458076,10.8689489364624,0.798667550086975,303.936462402344,19.2719306945801,2.0,0.302504688501358,265.434936523438,115.119499206543,-0.259622603654861,-0.0588953569531441,0.459469020366669,150.3154296875,43.8092346191406,-22.4128894805908,12.55006980896,14.7731409072876,0.201332449913025,0.697495341300964
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.192297324538231,-3.19865345954895,0.328657925128937,0.0363871417939663,0.616844117641449,0.831818103790283,186.350967407227,10.0827579498291,1.0,0.196818992495537,179.935440063477,44.0930633544922,-0.0805374160408974,-0.0637324526906013,0.910916030406952,135.842376708984,9.87810325622559,-14.277886390686,8.47524166107178,34.3210716247559,0.168181896209717,0.803180992603302
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.138611242175102,-15.7144412994385,0.853577613830566,0.0404994338750839,0.0261548198759556,0.724462389945984,296.151489257812,23.9695167541504,4.0,0.447620034217834,225.806259155273,182.981674194336,-0.691695034503937,-0.0940378829836845,0.250213623046875,42.8245887756348,74.8006973266602,-38.4415512084961,15.694483757019,6.09255886077881,0.275537580251694,0.552379965782166
+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%2C1H3,0.191071271896362,-11.6888599395752,0.729386687278748,0.0381892435252666,4.31987953186035,0.874322950839996,437.878265380859,32.5058937072754,3.0,0.338230490684509,331.427276611328,169.392547607422,-0.372789651155472,-0.0466024912893772,0.351813137531281,162.034744262695,84.8351440429688,-23.3394508361816,19.3361053466797,5.63081216812134,0.125677064061165,0.661769509315491
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.249284565448761,-9.55764484405518,0.65316504240036,0.0846425294876099,2.24998354911804,0.414259552955627,120.973403930664,13.5111722946167,2.0,0.39023095369339,178.066711425781,113.956497192383,-0.418002873659134,-0.112076908349991,0.32166463136673,64.110221862793,33.2779426574707,-32.729061126709,7.01282787322998,11.4508047103882,0.585740447044373,0.60976904630661
+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%29,0.155670285224915,-19.2135047912598,0.824738264083862,0.043050155043602,1.82117080688477,0.761903762817383,383.190185546875,30.115930557251,4.0,0.454080492258072,274.563537597656,228.374221801758,-0.685994029045105,-0.0759587958455086,0.221331477165222,46.189323425293,114.858024597168,-38.2025489807129,17.4040699005127,9.23428916931152,0.238096222281456,0.54591953754425
+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%2C1H3,0.0527256280183792,-20.4254589080811,0.989825546741486,0.0350845158100128,0.348211467266083,0.994011104106903,850.824768066406,50.4314460754395,1.0,0.309616684913635,590.934265136719,265.016693115234,-0.443907737731934,-0.0278787985444069,0.239826425909996,325.917572021484,226.84130859375,-23.8628845214844,28.3665542602539,1.22939717769623,0.0059888893738389,0.690383315086365
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.10720743983984,-4.52755975723267,0.500258684158325,0.0400858521461487,0.66756284236908,1.0,434.946258544922,29.9879302978516,2.0,0.375718891620636,271.528747558594,163.417541503906,-0.301076948642731,-0.0239327680319548,0.187132000923157,108.111206054688,71.0778503417969,-10.4094686508179,12.2520704269409,1.78021204471588,0.0,0.624281108379364
+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,0.131352126598358,-22.3270263671875,0.225520610809326,0.0177547316998243,0.693982303142548,1.0,501.810150146484,36.8671722412109,0.0,0.757606744766235,121.635398864746,380.174774169922,-0.704870820045471,-0.0886649563908577,0.137276440858841,-258.539367675781,190.77555847168,-44.4929733276367,6.8928279876709,8.94274520874023,0.0,0.242393255233765
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.142974570393562,-10.2943706512451,0.259851306676865,0.0326782763004303,4.24905776977539,1.0,386.349609375,15.4007577896118,0.0,0.447406709194183,213.494186401367,172.855407714844,-0.210388392210007,-0.0689666047692299,0.359306991100311,40.6387901306152,66.7826156616211,-26.6452217102051,7.39924192428589,26.5011253356934,0.0,0.552593290805817
+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%29,0.156769096851349,-8.83778762817383,0.888668417930603,0.0495998375117779,5.80898952484131,0.906705439090729,450.542449951172,37.5154800415039,3.0,0.259050101041794,368.178436279297,128.722137451172,-0.310695290565491,-0.0357935316860676,0.244077041745186,239.456283569336,63.9621086120605,-17.7858276367188,19.9045181274414,8.34603691101074,0.0932945758104324,0.740949869155884
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.129911124706268,-14.0905065536499,0.7936070561409,0.0907414108514786,5.31384134292603,0.5443195104599,186.250961303711,15.8807582855225,6.0,0.455680519342422,186.250961303711,155.921173095703,-0.664373219013214,-0.120347574353218,0.190814688801765,30.3297863006592,53.351879119873,-41.1795845031738,8.53924179077148,6.85634708404541,0.455680519342422,0.5443195104599
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.394191086292267,-2.631178855896,0.100024409592152,0.0267200320959091,11.0486373901367,1.0,227.379013061523,8.57037925720215,0.0,0.487429320812225,116.547821044922,110.831199645996,-0.0951182544231415,-0.0508920066058636,0.561984598636627,5.71661853790283,25.2006893157959,-11.5717744827271,4.56962108612061,48.7474060058594,0.0,0.512570679187775
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.369666755199432,-2.87800717353821,0.11780920624733,0.0303369630128145,10.2631206512451,1.0,221.852035522461,7.70037889480591,0.0,0.466782182455063,118.295463562012,103.556579589844,-0.103130906820297,-0.0584742985665798,0.631549954414368,14.7388801574707,22.9742393493652,-12.9726419448853,3.69962096214294,49.3531455993652,0.0,0.533217787742615
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.16666667163372,-1.78312420845032,0.235653400421143,0.0392755679786205,5.8033504486084,1.0,281.622711181641,14.5607576370239,0.0,0.364042401313782,179.10009765625,102.522605895996,-0.134895518422127,-0.0224825851619244,0.16666667163372,76.5774993896484,28.8726940155029,-6.33160638809204,6.559241771698,2.88803458213806,0.0,0.635957598686218
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.398696184158325,-7.65434789657593,0.474187105894089,0.0489888489246368,13.4286870956421,0.62893944978714,198.523590087891,15.7383441925049,2.0,0.29842883348465,221.449661254883,94.1985092163086,-0.201705977320671,-0.0768248364329338,0.464630216360092,127.25114440918,29.7335872650146,-24.2496185302734,11.6196556091309,15.2698907852173,0.37106055021286,0.70157116651535
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.189088404178619,-8.18789672851562,0.775828838348389,0.0506580732762814,2.32576060295105,0.747004806995392,250.486389160156,21.4075164794922,3.0,0.301986038684845,234.058731079102,101.262252807617,-0.33565154671669,-0.0728200376033783,0.354784846305847,132.796478271484,33.9553565979004,-24.4180870056152,14.7364835739136,5.08224630355835,0.252995222806931,0.698013961315155
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,,,,,51.3750686645508,2.0,,,,,,,,,,27.5409336090088,,,
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.346942931413651,-5.90520286560059,0.387337535619736,0.0555683076381683,7.9897665977478,0.632141649723053,163.740005493164,8.75596523284912,2.0,0.38664385676384,158.874099731445,100.150131225586,-0.244167566299438,-0.0880144611001015,0.552041709423065,58.7239761352539,25.9413108825684,-22.7978782653809,5.46603488922119,19.8405609130859,0.367858350276947,0.613356113433838
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.16666667163372,-16.5314464569092,0.0817862451076508,0.013631041161716,1.12166857719421,1.0,384.243408203125,23.6399993896484,0.0,0.891472697257996,41.7009124755859,342.542510986328,-0.671814262866974,-0.111969038844109,0.16666667163372,-300.841583251953,131.619705200195,-43.023365020752,2.51999998092651,9.4163999557495,0.0,0.108527325093746
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.180951297283173,-7.26692962646484,0.171760335564613,0.028470927849412,0.921889185905457,1.0,350.766204833984,17.5871715545654,0.0,0.572668075561523,149.893600463867,200.872619628906,-0.230176255106926,-0.0590629912912846,0.324440598487854,-50.9790153503418,70.4593276977539,-20.7173023223877,5.21282815933228,23.2771835327148,0.0,0.427331924438477
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.5,-9.29635334014893,0.176248341798782,0.0881241708993912,18.1458721160889,0.736091554164886,202.449340820312,5.7480001449585,0.0,0.736091554164886,72.5834884643555,202.449340820312,-0.491590589284897,-0.122897647321224,0.25,-129.865844726562,55.6802139282227,-33.8008842468262,4.81199979782104,11.8067922592163,0.263908445835114,0.263908445835114
+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%2C1-6H3,0.170805588364601,-26.0952339172363,1.22802412509918,0.0486157350242138,12.8542509078979,0.800665080547333,685.375854492188,61.661376953125,2.0,0.188937872648239,694.275817871094,161.732376098633,-0.28606966137886,-0.0356127358973026,0.205830737948418,532.54345703125,138.444244384766,-30.4847927093506,37.8566246032715,7.01660537719727,0.199334934353828,0.811062097549438
+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%2C1-2H3,0.160849094390869,-21.4428462982178,0.91448849439621,0.0446409806609154,3.4053041934967,0.779561042785645,475.164154052734,46.6198616027832,0.0,0.324590861797333,411.680694580078,197.84716796875,-0.439488589763641,-0.0577158778905869,0.266177982091904,213.833511352539,120.593360900879,-35.1794357299805,21.8641395568848,13.334005355835,0.220438987016678,0.675409138202667
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.2411278039217,-17.955846786499,0.302523851394653,0.040636207908392,2.21427822113037,0.626524865627289,224.47346496582,19.7463798522949,3.0,0.767536878585815,83.2876815795898,274.995727539062,-0.998860478401184,-0.139878988265991,0.279274672269821,-191.708053588867,98.5264129638672,-50.1163215637207,7.4136209487915,5.18563365936279,0.373475134372711,0.232463121414185
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.325604110956192,-9.54517841339111,0.424792170524597,0.0292291045188904,0.491510897874832,0.893934190273285,364.356231689453,23.2183437347412,2.0,0.458638370037079,220.652114868164,186.935180664062,-0.359881430864334,-0.0574569776654243,0.347589910030365,33.7169380187988,76.1924057006836,-23.4187355041504,11.3216562271118,14.5019855499268,0.106065802276134,0.541361629962921
+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%2C1-2H3,0.115643985569477,-7.63760995864868,0.656056702136993,0.0363492667675018,1.86498737335205,0.959383726119995,539.852294921875,37.5086898803711,2.0,0.388687431812286,343.990081787109,218.71728515625,-0.41713684797287,-0.0241208299994469,0.281612873077393,125.272804260254,123.073829650879,-13.5729694366455,16.1713123321533,1.4929530620575,0.0406162887811661,0.611312568187714
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,,,,,29.3071365356445,2.0,,,,,,,,,,15.6508626937866,,,
+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%2C1-6H3,0.102167271077633,-16.4195461273193,2.32189631462097,0.0329826138913631,0.0,0.876979053020477,567.901062011719,65.6781692504883,8.0,0.20792718231678,512.918762207031,134.646392822266,-0.609521448612213,-0.0391556322574615,0.131751582026482,378.272338867188,87.1923065185547,-25.3558216094971,45.7198295593262,2.82535791397095,0.123020932078362,0.792072832584381
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.136465519666672,-6.09349679946899,0.450204491615295,0.0234984718263149,0.411999017000198,0.996319770812988,430.564300537109,32.4951019287109,1.0,0.367190808057785,273.471496582031,158.683258056641,-0.261233508586884,-0.0326278172433376,0.370579421520233,114.788230895996,68.5757217407227,-14.100266456604,21.1248989105225,0.589381098747253,0.00368023570626974,0.632809162139893
+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%2C1H3,0.168137207627296,-13.793966293335,0.740871667861938,0.0319624543190002,0.380713582038879,0.894685447216034,514.912170410156,31.1723098754883,3.0,0.24105978012085,436.787658691406,138.735488891602,-0.235320717096329,-0.0416450649499893,0.300791144371033,298.052185058594,79.8454895019531,-23.9676990509033,18.1076908111572,8.05221843719482,0.105314575135708,0.75894021987915
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,,,,,42.7606887817383,6.0,,,,,,,,,,29.4133129119873,,,
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.130218967795372,-3.7664098739624,0.280078887939453,0.0345318131148815,1.7399491071701,1.0,358.068542480469,19.4143447875977,0.0,0.414990037679672,209.473678588867,148.594879150391,-0.198680281639099,-0.0293761715292931,0.20497927069664,60.8787956237793,53.2071533203125,-10.5186834335327,8.74565601348877,9.71460723876953,0.0,0.58500999212265
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.177689522504807,-7.62775850296021,0.375105500221252,0.021342147141695,0.637042939662933,0.969385147094727,507.322418212891,21.9015159606934,2.0,0.497109800577164,263.184844970703,260.159698486328,-0.37079393863678,-0.0278497654944658,0.35941955447197,3.02512454986572,136.153167724609,-14.5750226974487,17.3784847259521,2.32887148857117,0.0306148659437895,0.502890169620514
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.267099261283875,-8.3640022277832,0.537819027900696,0.0458922423422337,0.705592572689056,0.753166735172272,253.710479736328,14.8515510559082,3.0,0.38445708155632,207.350738525391,129.507568359375,-0.335912138223648,-0.0737088397145271,0.382809549570084,77.8431777954102,43.6257019042969,-24.8294353485107,9.27044868469238,12.5917892456055,0.246833264827728,0.615542888641357
+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%29,0.0847240909934044,-15.6784362792969,1.1712132692337,0.0462190061807632,1.22014999389648,0.828845679759979,472.089813232422,42.4458961486816,4.0,0.237190544605255,434.477233886719,135.09782409668,-0.364181011915207,-0.0483282245695591,0.227035135030746,299.37939453125,76.9483489990234,-27.5265522003174,25.3321056365967,2.4311044216156,0.171154320240021,0.762809455394745
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.296840280294418,-5.72748327255249,0.54866498708725,0.0434174202382565,8.12959289550781,0.8484628200531,292.545104980469,17.5119304656982,2.0,0.223429277539253,267.757110595703,77.0371322631836,-0.157857894897461,-0.0481774471700191,0.560007393360138,190.720001220703,26.5619583129883,-16.611307144165,12.55006980896,13.9229307174683,0.151537165045738,0.776570737361908
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.276905447244644,-8.28239154815674,1.14849460124969,0.0452269017696381,0.671187281608582,0.809143602848053,316.812774658203,27.833101272583,5.0,0.184665754437447,319.236663818359,72.3041839599609,-0.260123521089554,-0.0540258586406708,0.268623769283295,246.932464599609,28.3100395202637,-21.1533298492432,31.4708976745605,5.90587759017944,0.190856382250786,0.815334260463715
+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%29,0.258689552545547,-6.69515705108643,0.880432844161987,0.0358944348990917,1.36675357818604,0.875317454338074,357.782409667969,28.5887584686279,4.0,0.210162177681923,322.842956542969,85.9029235839844,-0.234267950057983,-0.0400731973350048,0.339600324630737,236.940032958984,35.1124649047852,-16.3797550201416,13.9912424087524,3.81054401397705,0.124682538211346,0.789837837219238
+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%29,0.162802949547768,-10.1184797286987,0.926978051662445,0.0579005293548107,3.81402516365051,0.733559310436249,306.513519287109,27.6455154418945,3.0,0.316420823335648,285.629608154297,132.214599609375,-0.429087311029434,-0.0579544119536877,0.255200922489166,153.415008544922,55.2451095581055,-24.2159156799316,15.694483757019,2.78358006477356,0.266440689563751,0.683579206466675
+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%2C1-3H3,0.0793351083993912,-38.7862930297852,1.70815789699554,0.0337868705391884,1.81648206710815,0.788820087909698,621.454406738281,74.576545715332,6.0,0.356247186660767,507.166351318359,280.661437988281,-0.945279717445374,-0.062490738928318,0.14790241420269,226.504913330078,221.112884521484,-49.2319412231445,45.1034507751465,0.808721780776978,0.211179912090302,0.643752813339233
+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%29,0.179089859127998,-14.2591524124146,1.16021525859833,0.0370935276150703,0.101378425955772,0.854921460151672,515.941772460938,52.275447845459,2.0,0.286449044942856,430.625244140625,172.870895385742,-0.465758711099625,-0.039151169359684,0.2025196403265,257.754333496094,104.326919555664,-23.6275787353516,26.9245548248291,0.968944907188416,0.145078539848328,0.713550925254822
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.117761731147766,-11.1674365997314,0.657613277435303,0.0495934709906578,3.51953148841858,0.900205969810486,445.544952392578,34.2215156555176,2.0,0.375973373651505,308.853668212891,186.0830078125,-0.39620915055275,-0.0455883853137493,0.286995559930801,122.770660400391,92.0993118286133,-22.5633640289307,14.078483581543,6.12821960449219,0.0997940301895142,0.624026656150818
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.163438007235527,-20.4655075073242,0.616162121295929,0.0378255620598793,2.03557348251343,0.835536241531372,441.620788574219,26.6739292144775,1.0,0.522830963134766,252.206604003906,276.341125488281,-0.675124764442444,-0.0732578411698341,0.297167658805847,-24.1345252990723,146.059478759766,-38.7202644348145,14.7640695571899,5.72098588943481,0.164463758468628,0.477169007062912
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.203332528471947,-3.49682569503784,0.275015950202942,0.0394014231860638,5.75311088562012,0.913152515888214,291.095306396484,13.2339649200439,1.0,0.330027043819427,213.574371337891,105.206214904785,-0.135472178459167,-0.0344104431569576,0.643164932727814,108.368156433105,33.5376968383789,-10.9693813323975,6.78603506088257,17.8062038421631,0.0868474617600441,0.669972956180573
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.24844266474247,-4.47596549987793,0.274938404560089,0.0262950044125319,0.796945035457611,1.0,317.913970947266,19.6915512084961,0.0,0.4717136323452,167.949615478516,149.96435546875,-0.245496019721031,-0.0442861095070839,0.243461221456528,17.985258102417,47.6757621765137,-14.0791721343994,8.90844917297363,9.86636924743652,0.0,0.528286337852478
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.701427280902863,-5.09816455841064,0.0339430533349514,0.0105100683867931,0.529414594173431,0.996866583824158,240.12043762207,11.57679271698,0.0,0.885923504829407,27.4782028198242,213.397003173828,-0.263603329658508,-0.0878677815198898,0.333333343267441,-185.918792724609,51.4020462036133,-21.165168762207,4.96320676803589,23.9483604431152,0.00313343852758408,0.114076510071754
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.394151657819748,-7.90257120132446,0.418685436248779,0.0486559085547924,10.6589765548706,0.838837385177612,263.934661865234,14.5867576599121,3.0,0.383679449558258,193.92121887207,120.722221374512,-0.26064521074295,-0.0798235535621643,0.397013247013092,73.1990051269531,37.9844551086426,-25.1159572601318,14.9512424468994,9.39568996429443,0.161162629723549,0.616320550441742
+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%29,0.191587507724762,-20.9654426574707,0.723014771938324,0.070020355284214,3.57292485237122,0.411908745765686,172.445190429688,24.3823432922363,2.0,0.511112213134766,204.672409057617,213.976623535156,-0.755882322788239,-0.119620017707348,0.241906017065048,-9.30421161651611,89.5811004638672,-50.0788040161133,9.70365619659424,8.86641216278076,0.588091254234314,0.488887816667557
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.256616741418839,-7.49663066864014,0.52513462305069,0.0389278940856457,0.455763429403305,0.73469603061676,251.626129150391,23.9251365661621,3.0,0.435133934020996,193.461044311523,149.029067993164,-0.404527574777603,-0.063910186290741,0.241771131753922,44.4319801330566,51.0409812927246,-21.8886051177979,15.6548633575439,4.00186014175415,0.26530396938324,0.564866065979004
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.157541796565056,-7.56691741943359,0.418902546167374,0.0324571207165718,1.54392027854919,0.980751633644104,450.202301025391,30.7899303436279,1.0,0.507162988185883,226.230926513672,232.807098388672,-0.431079357862473,-0.0359105169773102,0.30444672703743,-6.57617139816284,106.867317199707,-16.4842929840088,12.55006980896,2.69000887870789,0.0192483607679605,0.492837011814117
+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%29,0.14925642311573,-9.01694774627686,1.0790650844574,0.045834481716156,3.55279922485352,0.812064945697784,325.636871337891,29.425895690918,5.0,0.265141367912292,294.677276611328,106.321311950684,-0.389333128929138,-0.0560755953192711,0.236307725310326,188.35595703125,42.6346969604492,-22.486234664917,21.9761047363281,6.40001678466797,0.187935069203377,0.734858632087708
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.168603703379631,-7.17437839508057,0.138414934277534,0.0230293441563845,4.50170278549194,1.0,314.330444335938,12.2871723175049,0.0,0.512004733085632,153.39176940918,160.938690185547,-0.145225003361702,-0.072612501680851,0.5,-7.54692363739014,50.5879287719727,-22.8243198394775,6.95282793045044,40.1812171936035,0.0,0.487995237112045
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.192337721586227,-9.00093460083008,0.172716230154037,0.0182440280914307,0.0,1.0,283.464630126953,15.1539649963379,0.0,0.660478055477142,96.2424621582031,187.22216796875,-0.335987955331802,-0.112018525600433,0.336679548025131,-90.9797058105469,53.0708618164062,-31.753288269043,6.72603511810303,21.7295932769775,0.0,0.339521944522858
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.109954178333282,-10.4276819229126,0.608591794967651,0.0416753813624382,1.36587476730347,0.890755593776703,392.668090820312,24.111930847168,1.0,0.364071995019913,280.33349609375,160.492340087891,-0.34842187166214,-0.053660374134779,0.386612564325333,119.841163635254,70.7491760253906,-23.654878616333,14.7640695571899,14.6106510162354,0.109244413673878,0.63592803478241
+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%29,0.219496220350266,-14.3778381347656,0.640904545783997,0.0486375279724598,5.31699800491333,0.783872842788696,345.802276611328,24.8899307250977,2.0,0.358984440565109,282.781372070312,158.364501953125,-0.358922243118286,-0.0738803893327713,0.344647526741028,124.416862487793,69.8618469238281,-32.5920257568359,15.8520698547363,17.8930568695068,0.216127142310143,0.641015529632568
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.144185394048691,-4.58465147018433,0.679624915122986,0.0472224876284599,3.18329691886902,0.91327303647995,340.713409423828,23.316722869873,1.0,0.210896834731102,294.389556884766,78.6789703369141,-0.181637525558472,-0.0329404175281525,0.402958989143372,215.710586547852,29.3526477813721,-12.2890329360962,13.2812767028809,5.01493120193481,0.0867269858717918,0.789103150367737
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.206829950213432,-8.825927734375,0.509106278419495,0.0344476774334908,0.429298520088196,0.929743826389313,345.329467773438,20.9471378326416,3.0,0.458485543727875,201.131637573242,170.292678833008,-0.431046426296234,-0.0639763846993446,0.293269574642181,30.8389530181885,63.2508430480957,-23.7623844146729,12.0528631210327,7.65282678604126,0.0702561810612679,0.541514456272125
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.251407712697983,-9.25895118713379,0.596096694469452,0.0438454188406467,0.711578965187073,0.756698131561279,276.975372314453,17.9451370239258,3.0,0.357863008975983,235.042373657227,130.989135742188,-0.332204759120941,-0.0691074430942535,0.360305935144424,104.053237915039,47.9461517333984,-25.295503616333,11.4568634033203,9.8198766708374,0.243301838636398,0.642136991024017
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.229376956820488,-10.5300569534302,0.56194531917572,0.0262527912855148,0.432815730571747,0.925824344158173,491.481719970703,31.6971015930176,3.0,0.420535922050476,307.613433837891,223.245071411133,-0.407821983098984,-0.0373657010495663,0.287227511405945,84.3683547973633,118.51155090332,-19.835901260376,18.9028987884521,10.6666078567505,0.0741756781935692,0.579464077949524
+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%29,0.0937473028898239,-35.7948303222656,1.44146680831909,0.0402016267180443,1.31276762485504,0.780280113220215,524.569091796875,54.5802383422852,6.0,0.383344411849976,414.567108154297,257.715972900391,-0.89608895778656,-0.0791983157396317,0.168481737375259,156.851150512695,173.258087158203,-53.2436866760254,31.8037605285645,8.60791492462158,0.219719916582108,0.616655588150024
+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,0.166679427027702,-14.7169914245605,0.722329914569855,0.0479690991342068,5.4253077507019,0.858739018440247,485.605651855469,39.163516998291,3.0,0.41498464345932,330.818511962891,234.668380737305,-0.512389659881592,-0.0460228957235813,0.232068702578545,96.150131225586,132.701889038086,-26.0253448486328,14.7364835739136,10.9842462539673,0.141260966658592,0.58501535654068
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.284417122602463,-5.0533766746521,0.513607025146484,0.0440996289253235,5.68786811828613,0.856622874736786,286.399627685547,21.5499305725098,1.0,0.306303411722183,231.927551269531,102.408172607422,-0.226784437894821,-0.0452080853283405,0.524178326129913,129.519378662109,34.238712310791,-15.1146783828735,10.9320697784424,14.6443719863892,0.143377125263214,0.693696618080139
+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%2C1H3,0.145022705197334,-29.1020164489746,1.38021159172058,0.0411464795470238,0.515366852283478,0.761526107788086,488.523193359375,44.0671005249023,3.0,0.278378754854202,462.923980712891,178.581497192383,-0.532442152500153,-0.0707167536020279,0.182227268815041,284.342468261719,114.561012268066,-45.3651847839355,24.8848972320557,2.0810399055481,0.238473877310753,0.721621215343475
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.710292398929596,-5.42143869400024,0.0357431247830391,0.010586915537715,0.268052846193314,0.998376071453094,232.009658813477,9.83679294586182,0.0,0.894708871841431,24.4682941436768,207.918746948242,-0.303726375102997,-0.100390061736107,0.36738058924675,-183.450454711914,48.3176231384277,-23.3293495178223,3.22320699691772,24.4497299194336,0.00162394519429654,0.105291128158569
+InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,,,,,,,26.660343170166,5.0,,,,,,,,,,13.8976564407349,,,
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.359123289585114,-6.11401796340942,0.664946317672729,0.038615595549345,1.02874183654785,0.75333434343338,229.842819213867,17.3171367645264,3.0,0.237276673316956,232.707412719727,72.3932723999023,-0.206859081983566,-0.065681092441082,0.354584604501724,160.31413269043,22.0872364044189,-20.0393447875977,22.1088638305664,4.52397871017456,0.246665686368942,0.762723326683044
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.712559044361115,-5.6478099822998,0.0374539159238338,0.0110182128846645,0.268908262252808,0.998352408409119,228.677963256836,8.96679306030273,0.0,0.896074771881104,23.8046321868896,205.250717163086,-0.322938948869705,-0.107646316289902,0.333333343267441,-181.446090698242,47.0137748718262,-24.6569652557373,2.35320711135864,22.854040145874,0.00164756597951055,0.103925243020058
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.15365169942379,-27.4875297546387,0.279619455337524,0.0400293804705143,7.34485101699829,0.768458604812622,364.897521972656,25.0,2.0,0.725611090660095,130.291763305664,344.551696777344,-0.739443182945251,-0.121908731758595,0.25131094455719,-214.259918212891,163.608108520508,-57.8875617980957,3.0,13.722785949707,0.231541410088539,0.274388879537582
+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%29,0.101959869265556,-34.1652145385742,1.97754192352295,0.0532779656350613,0.67336505651474,0.697180867195129,462.108764648438,46.8122749328613,9.0,0.267872542142868,485.272216796875,177.55256652832,-0.72354781627655,-0.0777654424309731,0.133460089564323,307.719665527344,117.686248779297,-51.544864654541,27.405725479126,1.81677842140198,0.302819132804871,0.73212742805481
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.101787149906158,-4.39618301391602,0.319347232580185,0.027466643601656,1.97927975654602,1.0,323.238494873047,18.2763442993164,1.0,0.290215462446213,229.4296875,93.8088150024414,-0.130574136972427,-0.0420755259692669,0.358532518148422,135.620880126953,30.3226222991943,-13.6004304885864,12.6436557769775,1.71066391468048,0.0,0.709784507751465
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.108260042965412,-19.0776653289795,0.190574288368225,0.0111308004707098,0.0,1.0,377.83935546875,27.6407585144043,0.0,0.807959854602814,72.5603179931641,305.279022216797,-0.801792681217194,-0.133632123470306,0.16666667163372,-232.718704223633,115.34642791748,-50.4914703369141,9.07924175262451,8.81879997253418,0.0,0.192040130496025
+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%29,0.0517889857292175,-180.889617919922,2.90900731086731,0.0485594645142555,0.0104127936065197,0.77051442861557,1072.89929199219,109.542205810547,20.0,0.49293452501297,706.060974121094,686.384460449219,-2.8279390335083,-0.0932947546243668,0.0604786351323128,19.6765556335449,955.7529296875,-129.907867431641,62.2617950439453,0.595937550067902,0.229485541582108,0.50706547498703
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.136614233255386,-45.7625389099121,1.1253137588501,0.049713633954525,0.408151656389236,0.776561081409454,577.232421875,51.1323089599609,6.0,0.478508323431015,387.634552001953,355.684234619141,-1.03256106376648,-0.08282470703125,0.174460753798485,31.9503154754639,264.386749267578,-61.5651588439941,19.0696907043457,5.76836395263672,0.223438948392868,0.521491646766663
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.113325379788876,-2.02962422370911,0.315025091171265,0.0243726875633001,1.55934751033783,1.0,300.897033691406,16.7099304199219,1.0,0.200943648815155,240.433685302734,60.4633445739746,-0.0792213156819344,-0.0224171224981546,0.414612054824829,179.970336914062,18.1932411193848,-6.74524545669556,12.55006980896,0.439607977867126,0.0,0.799056351184845
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.5,-7.52318143844604,0.017034687101841,0.00851734355092049,2.35864877700806,0.959777534008026,261.145935058594,12.2399997711182,0.0,0.959777534008026,10.944130897522,261.145935058594,-0.406477183103561,-0.10161929577589,0.25,-250.201812744141,71.0552139282227,-27.649600982666,1.67999994754791,16.1352195739746,0.040222454816103,0.040222454816103
+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%29,0.0776234716176987,-114.540451049805,2.00121974945068,0.0433763265609741,1.18093907833099,0.853742837905884,1133.76428222656,106.243789672852,13.0,0.485695600509644,682.992492675781,645.000244140625,-1.88989949226379,-0.0649482533335686,0.0736392587423325,37.992259979248,856.555603027344,-86.2508087158203,57.0782089233398,2.93812441825867,0.146257162094116,0.514304399490356
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.204412758350372,-7.46067905426025,1.0269250869751,0.0328328274190426,1.15070247650146,0.823728263378143,324.013702392578,26.6231021881104,4.0,0.194580465555191,316.811950683594,76.5382690429688,-0.248093768954277,-0.0482191517949104,0.273766398429871,240.273681640625,30.1063442230225,-18.9670143127441,22.0108985900879,2.51828765869141,0.176271736621857,0.805419504642487
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.200294524431229,-2.79103803634644,0.470515727996826,0.0383920110762119,3.1326642036438,0.942358791828156,308.165588378906,22.5147228240967,1.0,0.240650430321693,248.318817138672,78.6963424682617,-0.149114221334457,-0.026099368929863,0.487739443778992,169.622467041016,25.7348957061768,-8.5348892211914,11.3652772903442,9.19367218017578,0.0576412305235863,0.759349584579468
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.143624931573868,-11.3302450180054,0.983765363693237,0.0589998215436935,0.530605375766754,0.663611769676208,233.563827514648,22.2095165252686,4.0,0.328105688095093,236.478942871094,115.479598999023,-0.480401486158371,-0.0914652869105339,0.269324749708176,120.99934387207,40.6440277099609,-32.1919860839844,14.7364835739136,2.93763422966003,0.336388200521469,0.671894311904907
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.240013495087624,-9.89211177825928,0.311331003904343,0.0509390272200108,6.99708938598633,0.91865074634552,309.703399658203,11.3491716384888,1.0,0.499720633029938,168.658462524414,168.470092773438,-0.310983270406723,-0.0870358049869537,0.542313277721405,0.18837283551693,56.7960777282715,-29.3422546386719,7.12882804870605,14.8730220794678,0.0813492238521576,0.500279366970062
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.1898432970047,-12.8243274688721,0.838747203350067,0.0467994138598442,1.18212246894836,0.787247002124786,388.331420898438,21.8407230377197,4.0,0.326169013977051,332.385833740234,160.89192199707,-0.405996978282928,-0.0527049675583839,0.31678780913353,171.493927001953,79.3644027709961,-25.9981880187988,14.9632768630981,9.44577980041504,0.212753012776375,0.673830986022949
+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%2922,0.100675337016582,-40.4288864135742,0.141067579388618,0.0114755108952522,0.379932433366776,0.997300386428833,683.843688964844,52.4220008850098,0.0,0.888367235660553,76.5460205078125,609.148742675781,-1.12260770797729,-0.0859864577651024,0.239429712295532,-532.602722167969,417.690124511719,-58.9604682922363,14.8159999847412,0.443214595317841,0.00269963592290878,0.111632786691189
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.257008939981461,-11.5540227890015,0.744386076927185,0.0516450852155685,0.622359037399292,0.689959704875946,261.287536621094,20.0739307403564,3.0,0.33377793431282,252.298095703125,126.401611328125,-0.372938215732574,-0.0805644169449806,0.353002548217773,125.896484375,47.8682556152344,-30.5097198486328,13.5080699920654,9.56050968170166,0.310040295124054,0.666222035884857
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.363705605268478,-14.5938415527344,0.625287652015686,0.0418074950575829,1.442587018013,0.819574892520905,355.269653320312,22.9055519104004,4.0,0.50330126285553,215.309188842773,218.171234130859,-0.633599460124969,-0.0776659548282623,0.227560520172119,-2.86204814910889,94.5729522705078,-33.6666679382324,22.6784496307373,4.49110078811646,0.180425122380257,0.496698766946793
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.304902225732803,-4.45747852325439,0.526380598545074,0.0482502207159996,8.15478038787842,0.836573898792267,248.57926940918,14.4183435440063,2.0,0.234960407018661,227.323577880859,69.816047668457,-0.161662995815277,-0.0504856668412685,0.573127329349518,157.507537841797,20.7451152801514,-15.0012922286987,10.3636560440063,12.50266456604,0.163426086306572,0.765039622783661
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.231378927826881,-7.54472064971924,0.169378027319908,0.0289225392043591,5.10833883285522,1.0,314.33740234375,12.3071718215942,0.0,0.522175908088684,150.197967529297,164.139419555664,-0.185099765658379,-0.0763573944568634,0.476484477519989,-13.9414396286011,51.5951538085938,-24.0019836425781,5.21282815933228,35.8941497802734,0.0,0.477824091911316
+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%29,0.192733287811279,-20.3568572998047,0.749426424503326,0.0434497259557247,2.00019669532776,0.659994065761566,303.046508789062,31.6191368103027,3.0,0.493332296609879,232.644332885742,226.521179199219,-0.729701697826385,-0.096554435789585,0.235716879367828,6.12315225601196,104.010711669922,-44.3344650268555,14.9608631134033,4.45739793777466,0.340005934238434,0.506667673587799
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0909933969378471,-8.12577819824219,0.341854304075241,0.0272153597325087,1.86601424217224,1.0,413.763732910156,20.2299308776855,1.0,0.465346902608871,221.220062255859,192.543670654297,-0.297540307044983,-0.0474635362625122,0.243063971400261,28.676383972168,79.6675872802734,-19.6386909484863,12.55006980896,0.644294202327728,0.0,0.534653067588806
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.290908664464951,-4.61004161834717,0.543792426586151,0.0412033721804619,7.46517467498779,0.865841448307037,289.864349365234,17.5119304656982,2.0,0.247297883033752,251.987838745117,82.7898025512695,-0.178661271929741,-0.0411331504583359,0.541738331317902,169.198028564453,27.7161750793457,-13.7704591751099,12.55006980896,10.4293909072876,0.134158566594124,0.752702116966248
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.35262069106102,-11.3774337768555,0.532226324081421,0.0423211492598057,2.78345060348511,0.663681149482727,221.305267333984,16.0799655914307,4.0,0.458409577608109,180.593963623047,152.857208251953,-0.450483649969101,-0.102324545383453,0.353954076766968,27.7367534637451,50.9704170227051,-34.1202392578125,9.36203479766846,12.711145401001,0.336318820714951,0.541590452194214
+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%29,0.276717275381088,-12.5700407028198,0.486125916242599,0.0287547707557678,1.67085790634155,0.928140580654144,535.697875976562,28.3567237854004,3.0,0.517037034034729,278.753295898438,298.419921875,-0.520423173904419,-0.0377332605421543,0.259276390075684,-19.6666488647461,172.239990234375,-21.7786273956299,16.0432777404785,7.1033091545105,0.0718594044446945,0.482962965965271
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.500762104988098,-6.66844415664673,0.117258012294769,0.0378138162195683,15.5435647964478,1.0,271.755065917969,7.45358610153198,0.0,0.606318950653076,106.984809875488,164.770248413086,-0.18059229850769,-0.0902961492538452,0.5,-57.7854423522949,44.7771492004395,-24.5384349822998,3.0264139175415,45.0043601989746,0.0,0.393681019544601
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.282481223344803,-20.2132320404053,0.616017580032349,0.0154005419462919,0.0,1.0,471.264282226562,28.42551612854,1.0,0.553148090839386,210.585342407227,260.678924560547,-0.762554526329041,-0.0910136923193932,0.124020770192146,-50.0935935974121,122.848670959473,-42.8914985656738,21.9544849395752,3.36888527870178,0.0,0.446851909160614
+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%2C1-2H3,0.181154012680054,-35.221607208252,1.11562287807465,0.0535462535917759,4.73424816131592,0.627745389938354,409.147705078125,41.5695152282715,4.0,0.401060402393341,390.372863769531,261.400482177734,-0.747040569782257,-0.082911729812622,0.185992956161499,128.972381591797,170.373870849609,-54.0396575927734,21.5064830780029,4.34343194961548,0.372254610061646,0.598939597606659
+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%29,0.0746685117483139,-26.3351802825928,1.94838154315948,0.0782342180609703,0.493894279003143,0.593768000602722,290.695434570312,33.1586875915527,9.0,0.318616360425949,333.590087890625,155.987396240234,-0.911067068576813,-0.109873622655869,0.137538269162178,177.602691650391,76.3679122924805,-53.7916526794434,22.707311630249,2.85936164855957,0.406231999397278,0.681383669376373
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0682967007160187,-2.76884293556213,0.557795226573944,0.0281394645571709,1.08479964733124,0.993480563163757,350.078552246094,26.4238948822021,2.0,0.199257969856262,282.162139892578,70.2136993408203,-0.138802692294121,-0.0222990363836288,0.427636295557022,211.948455810547,24.7416095733643,-7.85764122009277,19.9961051940918,0.98240441083908,0.00651942985132337,0.800742030143738
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.272137105464935,-3.65976309776306,0.250800311565399,0.0176333822309971,0.0,1.0,288.591796875,15.7451372146606,0.0,0.363381654024124,183.72282409668,104.868957519531,-0.143156781792641,-0.043942529708147,0.335332036018372,78.8538665771484,30.2643184661865,-12.681453704834,11.0948629379272,16.3971366882324,0.0,0.636618375778198
+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%2C1H3,0.149024114012718,-16.7048187255859,1.06946694850922,0.035249724984169,0.47803395986557,0.890739142894745,599.136901855469,50.5798606872559,4.0,0.317266434431076,459.226348876953,213.402603149414,-0.496981501579285,-0.036922462284565,0.177294686436653,245.823760986328,143.540771484375,-24.8351173400879,26.4201393127441,4.5896782875061,0.109260879456997,0.682733535766602
+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,0.159760817885399,-33.302375793457,1.08324098587036,0.0573239475488663,0.633057057857513,0.66194874048233,431.81787109375,47.7431030273438,2.0,0.41357347369194,382.551452636719,269.791900634766,-0.763948619365692,-0.0782569199800491,0.195106759667397,112.759544372559,175.996948242188,-51.0503807067871,18.178897857666,6.81772565841675,0.338051229715347,0.586426556110382
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,,,,,,,,32.2139282226562,3.0,,,,,,,,,,19.0240707397461,,,
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.429584622383118,-7.30217838287354,0.383169710636139,0.0286149755120277,3.16130661964417,0.689589500427246,203.681716918945,12.6447582244873,2.0,0.377169251441956,183.963424682617,111.403205871582,-0.232037082314491,-0.0837007984519005,0.507070124149323,72.5602111816406,32.9047889709473,-24.7224216461182,9.43324184417725,14.2530517578125,0.310410499572754,0.622830748558044
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.191126838326454,-6.88435840606689,0.511484920978546,0.0314030684530735,0.607078850269318,0.883252203464508,308.102233886719,21.0319309234619,2.0,0.328510493040085,234.233673095703,114.593330383301,-0.250231981277466,-0.0565774366259575,0.391176760196686,119.640350341797,39.9732475280762,-19.7357368469238,13.5080699920654,15.9305868148804,0.11674777418375,0.671489536762238
+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,,,,,,,,30.9043445587158,2.0,,,,,,,,,,13.8336563110352,,,
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.203206539154053,-8.45919895172119,0.656219005584717,0.0373686626553535,4.16718435287476,0.926343023777008,429.108947753906,30.7391014099121,2.0,0.367029786109924,293.210144042969,170.018829345703,-0.380510687828064,-0.0394219234585762,0.372466444969177,123.191314697266,78.7576446533203,-18.2613773345947,16.9228973388672,5.07034730911255,0.0736569538712502,0.632970213890076
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.198885351419449,-8.4973201751709,0.25853306055069,0.019685348495841,0.662995636463165,1.0,356.922698974609,21.7287578582764,0.0,0.609131038188934,139.510009765625,217.412689208984,-0.402898460626602,-0.0667011961340904,0.191561058163643,-77.9026794433594,77.5995254516602,-23.8071727752686,9.0712423324585,8.77780532836914,0.0,0.390868991613388
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.216230019927025,-5.47005987167358,0.323706477880478,0.0443611964583397,6.80685043334961,0.938851535320282,354.074310302734,16.3275508880615,1.0,0.435978353023529,212.712631225586,164.422943115234,-0.250219136476517,-0.0384589210152626,0.526972889900208,48.2896842956543,62.0097389221191,-14.5042276382446,6.9924488067627,12.1526556015015,0.0611484460532665,0.564021646976471
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.132277294993401,-8.90814399719238,0.57126784324646,0.0423619635403156,0.890227735042572,0.91813737154007,358.718414306641,22.2603435516357,1.0,0.410102039575577,230.474502563477,160.227813720703,-0.397150218486786,-0.0583573132753372,0.358369529247284,70.2466888427734,62.601375579834,-22.8003368377686,11.2576560974121,4.33753156661987,0.0818626061081886,0.589897990226746
+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%2C5-8H2,0.0680282711982727,-21.5254364013672,1.12437450885773,0.0493148937821388,1.26866257190704,0.824509382247925,467.506134033203,33.6631011962891,2.0,0.273107051849365,412.156494140625,154.854782104492,-0.42244815826416,-0.0669527724385262,0.239195823669434,257.301727294922,87.8044052124023,-37.9629783630371,22.9688987731934,9.00549793243408,0.175490602850914,0.726892948150635
+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%29,0.160020217299461,-12.5347900390625,0.797560274600983,0.0449089035391808,3.38421607017517,0.837483704090118,384.117828369141,26.2671375274658,4.0,0.421171069145203,265.483978271484,193.173080444336,-0.580325663089752,-0.0595855414867401,0.243494555354118,72.310905456543,88.6001968383789,-27.3293304443359,16.0148620605469,5.97749423980713,0.16251628100872,0.578828930854797
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.287396132946014,-22.3675727844238,0.774652659893036,0.037578247487545,3.52529644966125,0.882822811603546,429.921752929688,31.9395160675049,4.0,0.509676337242126,238.780426025391,248.20491027832,-0.805227637290955,-0.094316378235817,0.178247466683388,-9.42447566986084,120.872146606445,-45.9306907653809,28.5644836425781,0.182746276259422,0.117177218198776,0.490323662757874
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.187773495912552,-5.25576782226562,0.302439272403717,0.0498680770397186,7.19846725463867,0.804428696632385,215.068954467773,6.98917198181152,1.0,0.195571318268776,215.068954467773,52.2871971130371,-0.0735285207629204,-0.0735285207629204,1.0,162.781753540039,13.9793033599854,-19.6583003997803,6.28882789611816,52.2871971130371,0.195571318268776,0.804428696632385
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.286530375480652,-5.55599594116211,0.261931151151657,0.0440383739769459,19.0222091674805,0.95227438211441,376.107421875,14.3739652633667,1.0,0.442519903182983,220.180648803711,174.776321411133,-0.207917287945747,-0.0356174111366272,0.575069785118103,45.4043273925781,69.0291290283203,-14.0673446655273,7.92603492736816,10.8398103713989,0.0477255955338478,0.557480096817017
+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%29,0.138939648866653,-36.4012870788574,0.940398454666138,0.0304906964302063,0.167612835764885,0.93987089395523,657.295593261719,53.9291038513184,5.0,0.559203863143921,308.269348144531,391.077362060547,-1.19301044940948,-0.0744271948933601,0.131987690925598,-82.8080368041992,273.498687744141,-52.0504150390625,25.6128978729248,3.98063206672668,0.0601291060447693,0.440796136856079
\ No newline at end of file
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv
index 64e48e7..30914ac 100644
--- a/cv/data/csv/RAT_joelib.csv
+++ b/cv/data/csv/RAT_joelib.csv
@@ -1,512 +1,512 @@
-SMILES,HeavyBonds,MolarRefractivity,HBA2,SO2Groups,LogP,RotatableBonds,ZagrebIndex1,GraphShapeCoefficient,AcidicGroups,NumberOfAtoms,HeteroCycles,PolarSurfaceArea,AliphaticOHGroups,HBD1,NumberOfBonds,KierShape1,FractionRotatableBonds,NumberOfHal,HBD2,TopologicalDiameter,KierShape2,KierShape3,AromaticBonds,MolecularWeight,HBA1
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,43.948,0.0,0.0,2.8398,0.0,50.0,4.0,0.0,10.0,0.0,0.0,0.0,0.0,11.0,6.69421487603306,0.0,0.0,0.0,5.0,2.93877551020408,1.38271604938272,11.0,120.109996795654,0.0
-InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,18.0,64.0358,5.0,0.0,3.4424,3.0,86.0,9.0,0.0,17.0,2.0,132.68,1.0,1.0,18.0,13.4320987654321,0.166666666666667,0.0,1.0,10.0,5.76,3.48444444444444,10.0,246.182996749878,5.0
-InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,21.0,72.6864,4.0,0.0,0.2002,5.0,98.0,12.0,0.0,20.0,2.0,117.58,0.0,2.0,21.0,16.3718820861678,0.238095238095238,0.0,2.0,13.0,7.85204081632653,5.37890625,10.0,266.1519947052,4.0
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.0,76.928,0.0,0.0,6.6206,1.0,88.0,7.0,0.0,17.0,0.0,0.0,0.0,0.0,18.0,13.4320987654321,0.0555555555555556,5.0,0.0,8.0,5.32544378698225,2.56,12.0,321.396991729736,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.0,16.8258,2.0,0.0,-0.6225,1.0,22.0,2.0,0.0,5.0,1.0,32.76,1.0,1.0,5.0,3.2,0.2,0.0,1.0,3.0,1.0,0.326530612244898,0.0,68.0309982299805,2.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,18.0,58.317,5.0,0.0,1.2522,2.0,88.0,7.0,0.0,17.0,1.0,82.25,2.0,2.0,18.0,13.4320987654321,0.111111111111111,0.0,2.0,8.0,5.32544378698225,2.29072315558802,6.0,220.142994880676,5.0
-InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,19.0,60.2638,6.0,0.0,2.2374,4.0,90.0,10.0,0.0,18.0,2.0,130.47,1.0,1.0,19.0,14.409972299169,0.210526315789474,0.0,1.0,11.0,6.43786982248521,3.99583766909469,10.0,244.121994972229,6.0
-InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,13.0,42.921,5.0,0.0,0.7106,2.0,64.0,5.0,0.0,13.0,1.0,82.25,2.0,2.0,13.0,11.0769230769231,0.153846153846154,0.0,2.0,6.0,4.02216066481994,1.77514792899408,0.0,172.098996162415,5.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,8.0,26.4268,3.0,0.0,0.0539,1.0,34.0,4.0,0.0,8.0,1.0,49.28,0.0,1.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,106.063998222351,3.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,9.0,40.2768,2.0,0.0,1.5044,0.0,42.0,4.0,0.0,9.0,0.0,52.04,0.0,2.0,9.0,7.11111111111111,0.0,1.0,0.0,5.0,2.72222222222222,1.70414201183432,6.0,135.532997131348,2.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,12.0,48.571,3.0,0.0,1.8423,4.0,52.0,7.0,0.0,12.0,0.0,32.67,0.0,0.0,12.0,10.0833333333333,0.333333333333333,0.0,0.0,8.0,5.61224489795918,4.0,6.0,152.111996650696,3.0
-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%2C3-4H2,19.0,72.5092,4.0,0.0,3.4588,3.0,96.0,7.0,0.0,18.0,1.0,62.68,0.0,0.0,19.0,14.409972299169,0.157894736842105,4.0,0.0,8.0,5.17479191438763,2.65927977839335,0.0,339.993993759155,4.0
-InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,22.0,77.3986,6.0,0.0,0.790800000000001,0.0,112.0,6.0,0.0,20.0,0.0,138.22,0.0,4.0,22.0,14.9173553719008,0.0,0.0,0.0,7.0,5.32525951557093,2.2032,12.0,256.17999458313,6.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,10.0,45.1808,3.0,0.0,0.5437,2.0,46.0,5.0,0.0,10.0,1.0,38.69,1.0,1.0,10.0,8.1,0.2,1.0,1.0,6.0,3.40828402366864,1.99111111111111,0.0,246.966996192932,3.0
-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%2C1H3,20.0,71.211,3.0,0.0,3.1085,2.0,98.0,8.0,1.0,18.0,0.0,43.37,0.0,0.0,20.0,13.005,0.1,0.0,1.0,9.0,5.17479191438763,2.4,12.0,226.169994354248,2.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,28.0,113.619,4.0,0.0,6.43300000000001,16.0,124.0,16.0,0.0,28.0,0.0,52.6,0.0,0.0,28.0,26.0357142857143,0.571428571428571,0.0,0.0,17.0,15.7889273356401,10.0535395597858,6.0,352.259990692139,4.0
-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%29,15.0,59.7725,5.0,0.0,1.6779,2.0,70.0,8.0,0.0,14.0,1.0,105.2,0.0,3.0,15.0,10.5155555555556,0.133333333333333,0.0,1.0,9.0,4.68,2.5344,11.0,196.193998336792,4.0
-InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,26.0,93.1562,5.0,0.0,3.7654,5.0,126.0,12.0,0.0,24.0,2.0,96.31,0.0,1.0,26.0,18.7810650887574,0.192307692307692,0.0,1.0,13.0,8.13148283418554,4.0656,16.0,326.271994590759,5.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,2.0,11.828,0.0,0.0,1.1522,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,66.4619979858398,0.0
-InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,25.0,86.5066,2.0,0.0,3.6126,0.0,130.0,10.0,0.0,22.0,0.0,40.46,1.0,2.0,25.0,15.5232,0.0,0.0,2.0,11.0,5.25,2.11111111111111,6.0,272.217992782593,2.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.0,40.58,0.0,0.0,3.7268,1.0,38.0,2.0,0.0,8.0,0.0,0.0,0.0,0.0,7.0,8.0,0.142857142857143,6.0,0.0,3.0,1.75,2.22222222222222,0.0,236.739994049072,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,9.0,33.3525,5.0,0.0,-0.8703,5.0,38.0,6.0,1.0,10.0,0.0,72.8,0.0,0.0,9.0,10.0,0.555555555555556,0.0,1.0,7.0,5.76,7.0,0.0,136.065997123718,4.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,29.7716,2.0,0.0,1.0978,0.0,36.0,3.0,0.0,8.0,0.0,40.46,0.0,2.0,8.0,6.125,0.0,0.0,2.0,4.0,2.52,1.48760330578512,6.0,104.063997268677,2.0
-InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,28.0,98.5425,6.0,0.0,1.3419,9.0,138.0,12.0,0.0,27.0,2.0,97.5,2.0,3.0,28.0,23.280612244898,0.321428571428571,0.0,3.0,13.0,9.66686496133254,4.95074380165289,0.0,350.220991134644,6.0
-InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,22.0,78.525,3.0,0.0,3.1572,3.0,108.0,7.0,0.0,20.0,0.0,37.38,0.0,0.0,22.0,14.9173553719008,0.136363636363636,0.0,0.0,8.0,6.01171875,2.72,12.0,250.191993713379,3.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,14.0,53.5428,1.0,0.0,3.0592,1.0,64.0,6.0,0.0,13.0,0.0,20.23,0.0,1.0,14.0,9.55102040816327,0.0714285714285714,0.0,1.0,7.0,4.48148148148148,2.26843100189036,12.0,160.130995750427,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,8.0,33.794,1.0,0.0,1.8204,1.0,34.0,4.0,0.0,8.0,1.0,12.89,0.0,0.0,8.0,6.125,0.125,1.0,0.0,5.0,3.11111111111111,1.8,6.0,121.525997161865,1.0
-InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,21.0,66.605,8.0,0.0,-0.8317,2.0,104.0,8.0,0.0,19.0,3.0,158.84,2.0,5.0,21.0,13.9591836734694,0.0952380952380952,0.0,5.0,9.0,5.41311134235172,2.49215792320173,10.0,270.208996772766,7.0
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,8.0,21.6292,5.0,0.0,0.0579,1.0,36.0,3.0,0.0,8.0,1.0,58.97,0.0,0.0,8.0,6.125,0.125,0.0,0.0,4.0,2.52,1.25,0.0,112.043997764587,5.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,22.3867,2.0,0.0,0.9134,0.0,12.0,1.0,0.0,4.0,0.0,62.65,0.0,2.0,3.0,4.0,0.0,0.0,2.0,2.0,1.33333333333333,0.0,0.0,70.0960006713867,2.0
-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%2C1-2H3,18.0,70.9464,3.0,0.0,4.301,2.0,84.0,9.0,0.0,17.0,0.0,50.74,0.0,1.0,18.0,13.4320987654321,0.111111111111111,0.0,0.0,10.0,6.25,3.72889417360285,12.0,210.174995422363,3.0
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,12.0,49.048,5.0,0.0,2.3165,8.0,50.0,8.0,0.0,13.0,0.0,58.97,0.0,0.0,12.0,13.0,0.666666666666667,0.0,0.0,9.0,8.59171597633136,6.12244897959184,0.0,172.098996162415,5.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,10.0,38.435,4.0,0.0,1.1992,2.0,44.0,5.0,0.0,10.0,1.0,45.56,0.0,0.0,10.0,8.1,0.2,0.0,0.0,6.0,4.0,2.28571428571429,6.0,130.085997581482,4.0
-InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,27.0,79.6988,6.0,0.0,2.1272,1.0,138.0,8.0,0.0,23.0,3.0,78.13,1.0,1.0,27.0,15.2702331961591,0.037037037037037,0.0,1.0,9.0,5.5,2.08284023668639,11.0,300.180992126465,5.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,8.0,29.7716,2.0,0.0,1.0978,0.0,36.0,4.0,0.0,8.0,0.0,40.46,0.0,2.0,8.0,6.125,0.0,0.0,2.0,5.0,2.52,1.8,6.0,104.063997268677,2.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,17.0,69.5276,4.0,0.0,1.6824,1.0,82.0,8.0,0.0,16.0,0.0,104.08,0.0,4.0,17.0,12.4567474048443,0.0588235294117647,0.0,0.0,9.0,5.10416666666667,2.83111111111111,12.0,200.159996032715,4.0
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,17.3645,3.0,0.0,0.1256,1.0,16.0,2.0,0.0,5.0,0.0,53.31,1.0,2.0,4.0,5.0,0.25,0.0,2.0,3.0,2.25,4.0,0.0,70.0269985198975,3.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,8.0,28.9992,3.0,0.0,1.0916,1.0,34.0,4.0,0.0,8.0,1.0,32.67,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,104.067997932434,3.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,56.6374,4.0,0.0,2.2128,5.0,64.0,6.0,0.0,14.0,1.0,51.38,0.0,1.0,14.0,12.0714285714286,0.357142857142857,2.0,1.0,7.0,5.77777777777778,3.27272727272727,0.0,245.968996047974,4.0
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,9.0,28.55,7.0,0.0,-1.7875,4.0,40.0,4.0,1.0,10.0,0.0,116.88,1.0,2.0,9.0,10.0,0.444444444444444,0.0,3.0,5.0,4.7603305785124,4.48,0.0,142.049997329712,6.0
-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,19.0,61.4138,3.0,0.0,2.1676,0.0,94.0,6.0,0.0,17.0,0.0,54.37,0.0,1.0,19.0,12.0554016620499,0.0,0.0,1.0,7.0,4.59183673469388,1.86555621653778,12.0,216.150994300842,3.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,7.0,24.6308,2.0,0.0,0.7719,1.0,30.0,3.0,0.0,7.0,1.0,33.37,1.0,1.0,7.0,5.14285714285714,0.142857142857143,0.0,1.0,4.0,2.34375,1.18518518518519,5.0,92.0529975891113,1.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,6.0,23.9135,5.0,0.0,0.0924,2.0,26.0,3.0,0.0,7.0,0.0,76.75,1.0,2.0,6.0,7.0,0.333333333333333,0.0,2.0,4.0,3.06122448979592,2.66666666666667,0.0,98.0409984588623,5.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,16.0,49.4511,4.0,0.0,1.0205,3.0,86.0,5.0,0.0,14.0,3.0,35.91,0.0,0.0,16.0,9.2421875,0.1875,0.0,0.0,6.0,2.5679012345679,0.897959183673469,0.0,197.092997550964,4.0
-InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,19.0,73.8068,4.0,0.0,2.5352,3.0,90.0,8.0,0.0,18.0,0.0,70.5,0.0,2.0,19.0,14.409972299169,0.157894736842105,0.0,0.0,9.0,6.43786982248521,3.32179930795848,12.0,228.165994644165,4.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.0,26.762,1.0,0.0,1.4313,1.0,24.0,2.0,0.0,6.0,0.0,9.23,0.0,0.0,5.0,6.0,0.2,0.0,0.0,3.0,1.63265306122449,5.33333333333333,0.0,76.0539979934692,1.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,3.0,20.488,0.0,0.0,1.5824,0.0,12.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,0.0,0.0,2.0,1.33333333333333,0.0,0.0,48.0439987182617,0.0
-InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,32.0,113.6921,5.0,0.0,3.2934,8.0,154.0,13.0,1.0,30.0,1.0,85.52,2.0,2.0,32.0,24.638671875,0.25,1.0,3.0,14.0,11.2276543209877,6.29250891795482,16.0,385.264989852905,3.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,40.1916,6.0,0.0,-0.104,5.0,42.0,6.0,0.0,11.0,0.0,85.49,2.0,2.0,10.0,11.0,0.5,0.0,2.0,7.0,6.69421487603306,4.44444444444444,0.0,150.072997093201,6.0
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,13.0,53.447,2.0,0.0,2.4323,4.0,58.0,7.0,0.0,13.0,0.0,18.46,0.0,0.0,13.0,11.0769230769231,0.307692307692308,0.0,0.0,8.0,5.671875,3.0,6.0,164.118995666504,2.0
-InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,22.0,78.968,0.0,0.0,5.0154,1.0,110.0,7.0,0.0,19.0,0.0,45.82,0.0,0.0,22.0,12.7190082644628,0.0454545454545455,0.0,0.0,8.0,4.77685950413223,1.9192003331945,19.0,238.180994033813,2.0
-InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,28.0,85.5888,6.0,0.0,3.0064,1.0,142.0,8.0,0.0,24.0,3.0,78.13,0.0,1.0,28.0,16.1938775510204,0.0357142857142857,0.0,1.0,9.0,6.02055164954029,2.33333333333333,16.0,312.19199180603,5.0
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,11.0,34.9134,6.0,0.0,0.2327,2.0,48.0,6.0,0.0,11.0,1.0,65.34,0.0,0.0,11.0,9.09090909090909,0.181818181818182,0.0,0.0,7.0,4.79289940828402,2.84444444444444,0.0,148.080997467041,6.0
-InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,17.0,61.798,6.0,0.0,1.789,7.0,76.0,7.0,0.0,17.0,0.0,106.62,2.0,4.0,17.0,15.0588235294118,0.411764705882353,0.0,4.0,8.0,8.16326530612245,6.47933884297521,6.0,224.130994796753,6.0
-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,19.0,71.8,1.0,0.0,5.2171,3.0,90.0,10.0,0.0,18.0,0.0,55.05,0.0,0.0,19.0,14.409972299169,0.157894736842105,2.0,0.0,11.0,6.43786982248521,3.99583766909469,12.0,277.041993141174,3.0
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,10.0,42.3815,5.0,0.0,1.6528,6.0,42.0,6.0,0.0,11.0,0.0,76.75,1.0,2.0,10.0,11.0,0.6,0.0,2.0,7.0,6.69421487603306,5.28925619834711,0.0,146.084997177124,5.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,12.0,45.7176,2.0,0.0,-0.6812,3.0,56.0,5.0,1.0,12.0,0.0,67.77,0.0,1.0,12.0,10.0833333333333,0.25,0.0,1.0,6.0,4.296875,2.77777777777778,0.0,154.103996276855,1.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,12.0,40.398,2.0,0.0,1.5382,0.0,56.0,5.0,0.0,11.0,1.0,26.3,0.0,0.0,12.0,7.63888888888889,0.0,0.0,0.0,6.0,3.1640625,1.6,6.0,140.096996307373,2.0
-InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,17.0,67.2758,2.0,0.0,3.9615,2.0,78.0,9.0,0.0,16.0,0.0,32.59,1.0,1.0,17.0,12.4567474048443,0.117647058823529,0.0,1.0,10.0,6.07438016528926,3.76923076923077,12.0,198.159995079041,2.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,16.0,60.8114,5.0,0.0,1.09278,3.0,76.0,8.0,0.0,16.0,1.0,89.75,0.0,2.0,16.0,14.0625,0.1875,1.0,2.0,9.0,6.07438016528926,4.81663516068053,6.0,227.593996047974,5.0
-InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,17.0,64.1821,4.0,0.0,2.5271,3.0,80.0,9.0,0.0,16.0,1.0,125.0,0.0,2.0,17.0,12.4567474048443,0.176470588235294,0.0,1.0,10.0,5.55765595463138,3.02972651605232,11.0,228.191997528076,5.0
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,14.0,44.263,0.0,0.0,0.5495,8.0,62.0,7.0,0.0,15.0,0.0,165.15,0.0,0.0,14.0,15.0,0.571428571428571,0.0,0.0,8.0,8.18685121107266,10.2857142857143,0.0,222.044995307922,9.0
-InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,55.0,191.9459,10.0,6.0,7.0693,13.0,272.0,21.0,3.0,51.0,0.0,204.42,0.0,1.0,55.0,42.1487603305785,0.236363636363636,0.0,4.0,22.0,18.2975156226185,11.52,24.0,712.612988471985,7.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,5.0,37.229,0.0,0.0,2.3836,2.0,20.0,3.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.4,3.0,0.0,4.0,3.2,3.0,0.0,231.293996810913,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,10.0,30.0464,6.0,0.0,0.1902,2.0,44.0,5.0,0.0,10.0,1.0,65.34,0.0,0.0,10.0,8.1,0.2,0.0,0.0,6.0,4.0,2.28571428571429,0.0,136.069997787476,6.0
-InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,20.0,63.0786,4.0,0.0,1.8732,0.0,100.0,6.0,0.0,18.0,0.0,74.6,0.0,2.0,20.0,13.005,0.0,0.0,2.0,7.0,4.83555555555556,1.98347107438017,12.0,232.149993896484,4.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,2.0,11.305,0.0,0.0,1.0994,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,1.0,0.0,2.0,2.0,0.0,0.0,43.019998550415,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,8.0,28.9242,2.0,0.0,0.6902,1.0,36.0,3.0,0.0,8.0,1.0,20.31,0.0,0.0,8.0,6.125,0.125,0.0,0.0,4.0,2.52,1.25,0.0,102.071997642517,2.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,11.0,46.872,3.0,0.0,2.585,0.0,52.0,4.0,0.0,10.0,1.0,79.93,0.0,1.0,11.0,6.69421487603306,0.0,0.0,1.0,5.0,2.56,1.2409972299169,10.0,162.218000411987,2.0
-InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,19.0,86.5455,4.0,0.0,4.6829,12.0,86.0,7.0,0.0,20.0,0.0,54.57,0.0,0.0,19.0,20.0,0.631578947368421,6.0,0.0,8.0,10.6875,7.55555555555556,0.0,415.786991119385,4.0
-InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,32.0,131.926,6.0,0.0,7.06610000000001,26.0,134.0,19.0,0.0,33.0,0.0,78.9,0.0,0.0,32.0,33.0,0.8125,0.0,0.0,20.0,25.1036734693878,23.5102040816327,0.0,420.290988922119,6.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,16.0,64.5148,2.0,0.0,2.4418,2.0,74.0,9.0,0.0,15.0,0.0,52.04,0.0,2.0,16.0,11.484375,0.125,0.0,0.0,10.0,5.36507936507936,3.5,12.0,184.156995773315,2.0
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,9.0,39.2458,4.0,0.0,0.5366,5.0,38.0,5.0,0.0,10.0,0.0,52.9,1.0,1.0,9.0,10.0,0.555555555555556,0.0,1.0,6.0,5.76,5.53086419753086,0.0,132.077997207642,4.0
-InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,27.0,93.4526,3.0,0.0,4.401,0.0,144.0,9.0,0.0,24.0,0.0,57.53,2.0,2.0,27.0,17.4156378600823,0.0,0.0,2.0,10.0,5.49728395061728,2.26420138115393,0.0,300.2279920578,3.0
-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%29,22.0,81.1542,5.0,0.0,1.7543,4.0,104.0,10.0,1.0,21.0,1.0,106.47,0.0,1.0,22.0,17.3553719008264,0.181818181818182,1.0,2.0,11.0,8.02222222222222,5.28979591836735,12.0,309.692995071411,4.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,15.0,60.1294,2.0,0.0,3.1256,3.0,66.0,8.0,0.0,14.0,0.0,24.06,0.0,2.0,15.0,10.5155555555556,0.2,0.0,2.0,9.0,5.77777777777778,3.59183673469388,12.0,172.14599609375,2.0
-InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,18.0,69.5304,2.0,0.0,3.3966,1.0,88.0,6.0,0.0,16.0,1.0,30.95,0.0,1.0,18.0,11.1111111111111,0.0555555555555556,0.0,0.0,7.0,4.3491124260355,1.76454293628809,15.0,196.167995452881,1.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,20.053,1.0,0.0,0.7968,0.0,20.0,1.0,0.0,5.0,1.0,9.23,0.0,0.0,5.0,3.2,0.0,0.0,0.0,2.0,1.44,0.64,0.0,64.0429983139038,1.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,4.0,20.5695,2.0,0.0,0.8564,0.0,16.0,2.0,0.0,5.0,0.0,32.59,0.0,1.0,4.0,5.0,0.0,0.0,1.0,3.0,2.25,4.0,0.0,66.0389986038208,2.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,4.0,19.0511,0.0,0.0,-1.0143,1.0,16.0,2.0,0.0,5.0,0.0,73.46,0.0,1.0,4.0,5.0,0.25,0.0,0.0,3.0,2.25,4.0,0.0,72.0229988098145,2.0
-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%29,13.0,57.2478,5.0,0.0,2.484,8.0,54.0,9.0,0.0,14.0,0.0,65.26,1.0,1.0,13.0,14.0,0.615384615384615,0.0,1.0,10.0,9.55102040816327,7.04,0.0,182.11799621582,5.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,41.3412,2.0,0.0,1.4058,1.0,52.0,5.0,0.0,11.0,0.0,92.07,0.0,2.0,11.0,9.09090909090909,0.0909090909090909,0.0,1.0,6.0,3.6,2.21453287197232,6.0,148.076996803284,4.0
-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%2C1H3,22.0,73.308,2.0,0.0,3.2018,1.0,110.0,7.0,0.0,20.0,0.0,79.96,0.0,0.0,22.0,14.9173553719008,0.0454545454545455,0.0,0.0,8.0,5.65289256198347,2.390625,12.0,258.167993545532,4.0
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,18.0,67.2048,4.0,2.0,2.7646,2.0,88.0,9.0,0.0,17.0,0.0,94.56,0.0,2.0,18.0,13.4320987654321,0.111111111111111,0.0,0.0,10.0,5.32544378698225,3.0625,12.0,236.210996627808,4.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,4.0,21.9718,1.0,0.0,0.7772,0.0,20.0,1.0,0.0,5.0,0.0,20.23,1.0,1.0,4.0,5.0,0.0,0.0,1.0,2.0,1.0,0.0,0.0,64.0429983139038,1.0
-InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,48.8434,4.0,0.0,1.6421,2.0,72.0,7.0,0.0,14.0,2.0,139.73,0.0,2.0,15.0,10.5155555555556,0.133333333333333,0.0,2.0,8.0,4.24489795918367,2.34319526627219,10.0,208.157998085022,4.0
-InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,27.0,93.805,5.0,0.0,2.5926,5.0,132.0,11.0,1.0,25.0,1.0,71.36,0.0,0.0,27.0,19.7530864197531,0.185185185185185,1.0,1.0,12.0,8.34714003944773,4.13527945888216,16.0,341.664991378784,3.0
-InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,18.0,73.9888,2.0,0.0,3.0586,2.0,86.0,9.0,0.0,17.0,0.0,52.04,0.0,2.0,18.0,13.4320987654321,0.111111111111111,0.0,0.0,10.0,5.76,3.48444444444444,12.0,208.178995132446,2.0
-InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,31.0,115.3806,6.0,0.0,2.3136,8.0,148.0,18.0,0.0,29.0,3.0,140.24,0.0,3.0,31.0,23.6586888657648,0.258064516129032,0.0,2.0,19.0,11.0394808004327,7.5712,17.0,386.330993652344,5.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,17.0,60.7471,1.0,0.0,2.4371,0.0,84.0,6.0,0.0,15.0,2.0,55.43,0.0,3.0,17.0,10.1730103806228,0.0,0.0,3.0,7.0,3.7856,1.64571428571429,15.0,186.152996063232,1.0
-InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,21.0,87.4687,3.0,0.0,3.2348,4.0,100.0,11.0,0.0,20.0,0.0,30.33,0.0,1.0,21.0,16.3718820861678,0.19047619047619,0.0,1.0,12.0,7.31985731272295,4.25,12.0,246.20799446106,3.0
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,7.0,29.106,4.0,0.0,0.1886,3.0,30.0,4.0,0.0,8.0,0.0,49.74,0.0,0.0,7.0,8.0,0.428571428571429,0.0,0.0,5.0,3.9375,5.0,0.0,108.055997848511,4.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,10.0,45.0654,1.0,0.0,2.194,0.0,48.0,4.0,0.0,10.0,0.0,26.02,0.0,1.0,10.0,8.1,0.0,0.0,0.0,5.0,2.93877551020408,1.75,6.0,122.105997085571,1.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,18.7931,2.0,0.0,-0.7827,0.0,26.0,2.0,0.0,6.0,1.0,68.32,0.0,3.0,6.0,4.16666666666667,0.0,0.0,3.0,3.0,1.63265306122449,0.979591836734694,5.0,80.0499992370605,2.0
-InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,18.0,63.506,0.0,0.0,3.6892,1.0,88.0,7.0,0.0,16.0,0.0,45.82,0.0,0.0,18.0,11.1111111111111,0.0555555555555556,0.0,0.0,8.0,4.3491124260355,1.96604938271605,12.0,202.147994995117,2.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,26.143,0.0,0.0,2.5529,0.0,20.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.0,4.0,0.0,2.0,1.0,0.0,0.0,153.822996139526,0.0
-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%29,16.0,50.7175,6.0,0.0,1.6086,5.0,78.0,7.0,2.0,16.0,1.0,145.87,0.0,0.0,16.0,14.0625,0.3125,0.0,2.0,8.0,5.55765595463138,4.42361111111111,5.0,241.054996490479,5.0
-InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,19.0,76.124,3.0,0.0,4.4764,3.0,88.0,10.0,0.0,18.0,0.0,27.96,0.0,0.0,19.0,14.409972299169,0.157894736842105,0.0,0.0,11.0,6.9632,4.56599286563615,12.0,222.185995101929,3.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,48.823,0.0,0.0,2.8578,2.0,62.0,5.0,0.0,13.0,0.0,91.64,0.0,0.0,13.0,11.0769230769231,0.153846153846154,0.0,0.0,6.0,4.48148148148148,2.72108843537415,6.0,176.086996078491,4.0
-InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,17.0,67.6688,3.0,0.0,0.279800000000001,5.0,82.0,8.0,0.0,17.0,0.0,77.3,2.0,4.0,17.0,15.0588235294118,0.294117647058824,0.0,3.0,9.0,6.25,5.0176,6.0,218.146994590759,3.0
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,5.0,20.46,1.0,0.0,0.624,1.0,22.0,2.0,0.0,5.0,1.0,12.53,0.0,0.0,5.0,3.2,0.2,1.0,0.0,3.0,1.0,0.326530612244898,0.0,87.4849977493286,1.0
-InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,96.0,313.7822,28.0,0.0,2.05439999999999,8.0,480.0,27.0,0.0,90.0,5.0,373.94,4.0,5.0,96.0,77.353515625,0.0833333333333333,0.0,4.0,28.0,33.2376543209877,17.3600968847432,15.0,1168.74997329712,27.0
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,7.0,33.532,0.0,0.0,1.9749,3.0,30.0,3.0,0.0,8.0,0.0,45.82,0.0,0.0,7.0,8.0,0.428571428571429,0.0,0.0,4.0,3.9375,2.8125,0.0,106.059997558594,2.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,6.0,26.585,1.0,0.0,1.3404,3.0,24.0,4.0,0.0,7.0,0.0,38.66,0.0,0.0,6.0,7.0,0.5,0.0,0.0,5.0,4.16666666666667,6.0,0.0,94.0489978790283,3.0
-InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,21.0,81.715,4.0,0.0,3.5816,5.0,96.0,12.0,0.0,20.0,1.0,53.42,0.0,0.0,21.0,16.3718820861678,0.238095238095238,0.0,0.0,13.0,8.44444444444444,5.05785123966942,12.0,252.191994667053,4.0
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,12.0,42.484,2.0,0.0,1.793,0.0,56.0,5.0,0.0,11.0,1.0,30.21,0.0,0.0,12.0,7.63888888888889,0.0,0.0,0.0,6.0,3.1640625,1.6,11.0,140.096996307373,1.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,53.1568,1.0,0.0,4.6592,0.0,60.0,4.0,0.0,12.0,0.0,20.23,0.0,1.0,12.0,10.0833333333333,0.0,5.0,1.0,5.0,3.39506172839506,1.5625,6.0,265.329993247986,1.0
-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,24.0,87.652,0.0,0.0,5.7372,0.0,120.0,8.0,0.0,20.0,0.0,0.0,0.0,0.0,24.0,12.5347222222222,0.0,0.0,0.0,9.0,4.75,1.82082644628099,24.0,240.219993591309,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,11.0,48.9822,5.0,0.0,2.4257,1.0,52.0,5.0,0.0,11.0,1.0,83.27,0.0,0.0,11.0,9.09090909090909,0.0909090909090909,0.0,0.0,6.0,3.6,1.97530864197531,0.0,180.213000297546,5.0
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,10.0,45.912,0.0,0.0,3.3089,1.0,46.0,5.0,0.0,10.0,0.0,0.0,0.0,0.0,10.0,8.1,0.1,0.0,0.0,6.0,3.40828402366864,2.28571428571429,0.0,120.109996795654,0.0
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,14.0,65.652,3.0,0.0,4.1304,11.0,56.0,12.0,0.0,15.0,0.0,32.67,0.0,0.0,14.0,15.0,0.785714285714286,0.0,0.0,13.0,12.0714285714286,11.9289940828402,0.0,188.144995689392,3.0
-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%29,31.0,103.2505,9.0,4.0,3.6541,4.0,158.0,11.0,2.0,29.0,0.0,172.62,0.0,1.0,31.0,23.6586888657648,0.129032258064516,0.0,3.0,12.0,8.859375,5.43751795461074,12.0,420.338994026184,7.0
-InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,29.0,92.4687,7.0,0.0,0.372800000000001,0.0,148.0,9.0,0.0,27.0,3.0,106.87,1.0,2.0,29.0,21.7027348394768,0.0,0.0,2.0,10.0,8.02469135802469,4.02472453641494,0.0,354.20899105072,7.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,8.0,37.827,0.0,0.0,2.4902,3.0,34.0,4.0,0.0,9.0,0.0,45.82,0.0,0.0,8.0,9.0,0.375,0.0,0.0,5.0,4.83950617283951,3.55555555555556,0.0,118.070997238159,2.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.0,58.044,1.0,0.0,4.9622,1.0,64.0,5.0,0.0,13.0,0.0,9.23,0.0,0.0,13.0,11.0769230769231,0.0769230769230769,5.0,0.0,6.0,4.02216066481994,1.77514792899408,6.0,277.340992927551,1.0
-InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,19.0,104.9895,4.0,0.0,5.6195,12.0,86.0,9.0,0.0,20.0,0.0,54.57,0.0,0.0,19.0,20.0,0.631578947368421,6.0,0.0,10.0,10.6875,9.5625,0.0,682.492992401123,4.0
-InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,10.0,41.5945,5.0,0.0,1.3647,2.0,44.0,6.0,0.0,10.0,1.0,85.75,1.0,2.0,10.0,8.1,0.2,0.0,2.0,7.0,4.0,2.6508875739645,5.0,150.14199924469,4.0
-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%2C1-2H3,24.0,82.7168,2.0,0.0,3.8792,0.0,126.0,9.0,0.0,21.0,0.0,37.3,1.0,1.0,24.0,14.5833333333333,0.0,0.0,1.0,10.0,4.74687705456936,1.92627824019025,0.0,260.206993103027,2.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,9.0,40.0038,2.0,0.0,1.1594,0.0,42.0,4.0,0.0,9.0,0.0,52.04,0.0,2.0,9.0,7.11111111111111,0.0,0.0,0.0,5.0,2.72222222222222,1.70414201183432,6.0,112.090997695923,2.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,6.0,21.638,2.0,0.0,0.0332,0.0,24.0,2.0,0.0,6.0,1.0,18.46,0.0,0.0,6.0,4.16666666666667,0.0,0.0,0.0,3.0,2.22222222222222,1.33333333333333,0.0,80.0419979095459,2.0
-InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,18.0,67.2338,2.0,0.0,4.1006,2.0,84.0,10.0,0.0,17.0,0.0,32.59,1.0,1.0,18.0,13.4320987654321,0.111111111111111,1.0,1.0,11.0,6.25,4.0,12.0,217.157994270325,2.0
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0,40.64,3.0,0.0,1.8042,2.0,44.0,5.0,0.0,10.0,0.0,32.67,0.0,0.0,10.0,8.1,0.2,0.0,0.0,6.0,4.0,2.28571428571429,6.0,128.089997291565,3.0
-InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,18.0,52.2612,6.0,0.0,0.8105,3.0,86.0,9.0,0.0,17.0,2.0,124.22,1.0,1.0,18.0,13.4320987654321,0.166666666666667,0.0,1.0,10.0,5.76,3.48444444444444,5.0,232.110995292664,7.0
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,13.0,42.5706,4.0,0.0,0.622,3.0,68.0,3.0,0.0,11.0,3.0,50.93,0.0,0.0,13.0,6.50887573964497,0.230769230769231,0.0,0.0,4.0,1.83673469387755,0.587695133149679,0.0,177.128000259399,4.0
-InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,18.0,61.8308,6.0,0.0,2.8374,3.0,86.0,9.0,0.0,17.0,2.0,145.57,1.0,1.0,18.0,13.4320987654321,0.166666666666667,0.0,1.0,10.0,5.76,3.48444444444444,10.0,248.178997039795,6.0
-InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,20.0,76.6129,3.0,0.0,3.139,5.0,90.0,11.0,0.0,19.0,0.0,52.32,0.0,1.0,20.0,15.39,0.25,0.0,0.0,12.0,8.3232,5.12,12.0,238.180994033813,3.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,11.0,41.816,1.0,0.0,2.1266,2.0,50.0,4.0,0.0,11.0,0.0,55.05,0.0,0.0,11.0,9.09090909090909,0.181818181818182,0.0,0.0,5.0,4.13265306122449,2.21453287197232,6.0,146.080996513367,3.0
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,11.0,40.598,3.0,0.0,1.9433,2.0,50.0,6.0,0.0,11.0,0.0,32.67,0.0,0.0,11.0,9.09090909090909,0.181818181818182,1.0,0.0,7.0,4.13265306122449,2.5,6.0,147.087996482849,3.0
-InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,61.0,195.8148,20.0,8.0,5.75040000000001,9.0,314.0,26.0,4.0,56.0,0.0,397.28,0.0,4.0,61.0,45.5253963988175,0.147540983606557,0.0,6.0,27.0,17.40234375,10.3834990593926,24.0,820.647989273071,16.0
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,3.0,20.9001,3.0,0.0,-0.1903,0.0,12.0,1.0,0.0,4.0,0.0,88.67,0.0,3.0,3.0,4.0,0.0,0.0,2.0,2.0,1.33333333333333,0.0,0.0,72.0920009613037,3.0
-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%29,49.0,160.3826,8.0,0.0,4.06100000000001,5.0,256.0,15.0,0.0,43.0,5.0,122.9,2.0,4.0,49.0,31.5918367346939,0.102040816326531,1.0,4.0,16.0,11.3126101586284,4.74542758279783,10.0,614.28598690033,8.0
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,14.0,48.638,3.0,0.0,2.8345,2.0,66.0,6.0,0.0,13.0,2.0,100.09,0.0,0.0,14.0,9.55102040816327,0.142857142857143,0.0,0.0,7.0,4.02216066481994,2.08333333333333,10.0,192.154997825623,3.0
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,9.0,22.9322,6.0,0.0,-0.5666,1.0,42.0,4.0,0.0,9.0,1.0,82.33,1.0,1.0,9.0,7.11111111111111,0.111111111111111,0.0,1.0,5.0,2.72222222222222,1.46938775510204,0.0,126.05099773407,6.0
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,10.0,38.2332,3.0,0.0,1.8718,1.0,42.0,5.0,0.0,10.0,1.0,32.67,0.0,0.0,10.0,8.1,0.1,0.0,0.0,6.0,4.7603305785124,3.11111111111111,0.0,128.089997291565,3.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,12.03,0.0,0.0,1.5182,1.0,24.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.2,4.0,0.0,3.0,1.63265306122449,5.33333333333333,0.0,100.013996124268,0.0
-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%2C1-2H3,20.0,79.3284,3.0,0.0,3.4564,4.0,92.0,10.0,0.0,19.0,0.0,44.48,0.0,1.0,20.0,15.39,0.2,0.0,0.0,11.0,7.69526627218935,4.5,12.0,238.180994033813,3.0
-InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,20.0,68.8984,3.0,0.0,2.3526,0.0,100.0,7.0,0.0,18.0,0.0,60.16,0.0,1.0,20.0,13.005,0.0,0.0,0.0,8.0,4.83555555555556,1.98347107438017,12.0,226.169994354248,3.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,15.0,61.898,0.0,0.0,4.6604,1.0,70.0,6.0,0.0,14.0,0.0,0.0,0.0,0.0,15.0,10.5155555555556,0.0666666666666667,2.0,0.0,7.0,4.68,2.75,12.0,215.037994384766,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,7.0,33.602,2.0,0.0,0.8747,3.0,30.0,3.0,0.0,8.0,0.0,20.31,0.0,0.0,7.0,8.0,0.428571428571429,0.0,0.0,4.0,3.9375,2.8125,0.0,102.071997642517,2.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,17.8328,2.0,0.0,0.257,1.0,14.0,3.0,0.0,5.0,0.0,37.3,1.0,1.0,4.0,5.0,0.25,0.0,1.0,4.0,4.0,4.0,0.0,68.0309982299805,2.0
-InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,14.0,46.4932,4.0,0.0,1.8378,2.0,64.0,6.0,0.0,13.0,2.0,45.56,0.0,0.0,14.0,9.55102040816327,0.142857142857143,0.0,0.0,7.0,4.48148148148148,2.08333333333333,6.0,166.118996620178,4.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,33.5824,5.0,0.0,-0.1611,4.0,40.0,5.0,0.0,10.0,0.0,114.37,0.0,2.0,9.0,10.0,0.444444444444444,0.0,2.0,6.0,4.7603305785124,4.48,0.0,142.053997993469,7.0
-InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,16.0,52.9034,3.0,0.0,1.2951,0.0,78.0,6.0,0.0,14.0,3.0,56.94,0.0,2.0,16.0,9.2421875,0.0,0.0,2.0,7.0,3.53875236294896,1.546875,15.0,176.137996673584,2.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,35.8644,1.0,0.0,1.9222,0.0,36.0,4.0,0.0,8.0,0.0,26.02,0.0,1.0,8.0,6.125,0.0,1.0,0.0,5.0,2.52,1.8,6.0,121.525997161865,1.0
-InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,30.0,120.8397,1.0,0.0,4.579,8.0,138.0,13.0,0.0,28.0,0.0,13.67,0.0,1.0,30.0,22.68,0.266666666666667,0.0,1.0,14.0,12.0,6.76,18.0,342.291991233826,1.0
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,12.0,40.281,2.0,0.0,0.4815,2.0,56.0,6.0,1.0,12.0,0.0,85.95,0.0,0.0,12.0,10.0833333333333,0.166666666666667,0.0,1.0,7.0,4.296875,2.77777777777778,6.0,162.079996109009,3.0
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,4.0,20.5525,2.0,0.0,0.7077,1.0,16.0,2.0,0.0,5.0,0.0,44.08,1.0,2.0,4.0,5.0,0.25,0.0,2.0,3.0,2.25,4.0,0.0,66.0389986038208,2.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,9.0,33.5942,3.0,0.0,1.4801,1.0,40.0,4.0,0.0,9.0,1.0,32.67,0.0,0.0,9.0,7.11111111111111,0.111111111111111,0.0,0.0,5.0,3.2396694214876,1.70414201183432,0.0,116.078997612,3.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,4.0,20.878,1.0,0.0,0.7614,1.0,14.0,3.0,0.0,5.0,0.0,17.07,0.0,0.0,4.0,5.0,0.25,0.0,0.0,4.0,4.0,4.0,0.0,64.0429983139038,1.0
-InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,23.0,78.8254,5.0,0.0,1.7829,5.0,108.0,9.0,0.0,21.0,2.0,79.06,0.0,2.0,23.0,15.8790170132325,0.217391304347826,0.0,2.0,10.0,7.51300728407908,3.50459707950243,16.0,266.198994636536,4.0
-InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,19.0,79.4177,3.0,0.0,1.2942,6.0,86.0,7.0,0.0,18.0,2.0,48.81,0.0,1.0,19.0,14.409972299169,0.315789473684211,0.0,1.0,8.0,7.55555555555556,4.89795918367347,11.0,242.241996765137,2.0
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,8.0,28.8315,5.0,0.0,0.4321,4.0,34.0,4.0,0.0,9.0,0.0,76.75,1.0,2.0,8.0,9.0,0.5,1.0,2.0,5.0,4.83950617283951,3.55555555555556,0.0,129.049997329712,5.0
-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,20.0,85.037,0.0,0.0,6.4955,3.0,98.0,9.0,0.0,19.0,0.0,0.0,0.0,0.0,20.0,15.39,0.15,5.0,0.0,10.0,6.18549346016647,3.98615916955017,12.0,345.418991088867,0.0
-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%29,20.0,59.5068,6.0,0.0,-1.8507,4.0,94.0,9.0,0.0,19.0,2.0,108.2,2.0,4.0,20.0,15.39,0.2,0.0,4.0,10.0,7.1358024691358,5.12,0.0,252.144994735718,6.0
-InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,17.0,62.786,6.0,2.0,2.3943,6.0,80.0,10.0,0.0,17.0,0.0,84.42,0.0,0.0,17.0,15.0588235294118,0.352941176470588,0.0,0.0,11.0,6.80529300567108,5.0176,6.0,244.186996459961,6.0
-InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,31.0,103.472,9.0,4.0,3.9196,4.0,158.0,11.0,2.0,29.0,0.0,172.62,0.0,1.0,31.0,23.6586888657648,0.129032258064516,0.0,3.0,12.0,8.859375,5.25777777777778,12.0,420.338994026184,7.0
-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%2C1-6H3,49.0,159.4301,9.0,0.0,4.3232,10.0,242.0,19.0,0.0,44.0,3.0,118.98,0.0,2.0,49.0,33.884214910454,0.204081632653061,0.0,2.0,20.0,14.6319444444444,6.43681025275899,16.0,568.367985725403,9.0
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,14.0,50.565,1.0,0.0,2.6662,1.0,66.0,5.0,0.0,13.0,1.0,58.71,0.0,0.0,14.0,9.55102040816327,0.0714285714285714,0.0,0.0,6.0,4.02216066481994,1.92,11.0,168.110996246338,3.0
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,16.0,55.2945,9.0,0.0,0.2911,5.0,76.0,7.0,0.0,16.0,1.0,100.23,0.0,0.0,16.0,14.0625,0.3125,0.0,0.0,8.0,6.07438016528926,3.02972651605232,5.0,216.115996360779,8.0
-InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,20.0,70.7083,3.0,0.0,3.5059,1.0,98.0,8.0,0.0,18.0,0.0,49.66,1.0,1.0,20.0,13.005,0.05,0.0,1.0,9.0,5.17479191438763,2.4,12.0,226.169994354248,3.0
-InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,24.0,89.1756,6.0,2.0,4.816,4.0,116.0,13.0,0.0,23.0,0.0,107.7,2.0,2.0,24.0,19.3263888888889,0.166666666666667,0.0,2.0,14.0,8.39273356401384,5.5,12.0,316.252994537354,6.0
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,17.0,79.503,3.0,0.0,5.3007,14.0,68.0,15.0,0.0,18.0,0.0,32.67,0.0,0.0,17.0,18.0,0.823529411764706,0.0,0.0,16.0,15.0588235294118,15.0,0.0,224.177994728088,3.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,8.0,29.9423,6.0,0.0,-0.5451,4.0,34.0,4.0,0.0,9.0,0.0,96.98,2.0,3.0,8.0,9.0,0.5,0.0,3.0,5.0,4.83950617283951,3.55555555555556,0.0,126.05099773407,6.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,7.0,31.179,0.0,0.0,1.995,0.0,30.0,3.0,0.0,7.0,0.0,0.0,0.0,0.0,7.0,5.14285714285714,0.0,0.0,0.0,4.0,2.34375,1.5,6.0,84.076997756958,0.0
-InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,27.0,92.9477,6.0,0.0,1.1616,0.0,132.0,9.0,0.0,26.0,2.0,94.34,1.0,2.0,27.0,22.2908093278464,0.0,0.0,2.0,10.0,9.46745562130178,5.51770095793419,0.0,338.209991455078,6.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,4.0,20.071,2.0,0.0,0.7317,0.0,16.0,2.0,0.0,5.0,0.0,41.11,0.0,0.0,4.0,5.0,0.0,0.0,0.0,3.0,2.25,4.0,0.0,68.0349988937378,2.0
-InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,19.0,78.7265,3.0,0.0,2.0432,9.0,84.0,11.0,1.0,19.0,0.0,43.37,0.0,0.0,19.0,17.0526315789474,0.473684210526316,2.0,1.0,12.0,9.8336483931947,6.81656804733728,6.0,285.064992904663,2.0
-InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,17.0,62.9018,7.0,0.0,2.455,3.0,80.0,8.0,0.0,16.0,1.0,106.39,1.0,1.0,17.0,12.4567474048443,0.176470588235294,0.0,1.0,9.0,5.55765595463138,3.02972651605232,10.0,228.191997528076,6.0
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,7.0,30.46,3.0,0.0,0.7088,0.0,32.0,2.0,0.0,7.0,1.0,56.62,0.0,1.0,7.0,5.14285714285714,0.0,0.0,1.0,3.0,1.85185185185185,0.96,5.0,108.125,2.0
-InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,16.0,60.5638,3.0,0.0,2.7624,2.0,74.0,7.0,0.0,15.0,0.0,41.82,1.0,1.0,16.0,11.484375,0.125,0.0,1.0,8.0,5.36507936507936,2.76543209876543,11.0,190.136995315552,3.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,11.0,34.2298,3.0,0.0,1.1209,0.0,52.0,4.0,0.0,10.0,1.0,38.69,0.0,1.0,11.0,6.69421487603306,0.0,0.0,1.0,5.0,2.56,1.2409972299169,6.0,132.073996543884,3.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,7.0,31.452,0.0,0.0,2.34,0.0,30.0,3.0,0.0,7.0,0.0,0.0,0.0,0.0,7.0,5.14285714285714,0.0,1.0,0.0,4.0,2.34375,1.5,6.0,107.518997192383,0.0
-InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,21.0,86.6239,11.0,0.0,1.2275,8.0,96.0,12.0,0.0,20.0,2.0,220.4,0.0,5.0,21.0,16.3718820861678,0.380952380952381,0.0,3.0,13.0,8.44444444444444,5.7315296566077,10.0,316.356000900269,9.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,9.0,42.1196,3.0,0.0,-1.51,5.0,38.0,6.0,1.0,10.0,0.0,93.07,0.0,1.0,9.0,10.0,0.555555555555556,0.0,1.0,7.0,5.76,5.53086419753086,0.0,150.137998580933,2.0
-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%29,57.0,193.9072,16.0,4.0,8.5472,9.0,282.0,26.0,2.0,52.0,0.0,300.12,0.0,4.0,57.0,41.6288088642659,0.157894736842105,0.0,3.0,27.0,18.0697278911565,10.5024005486968,30.0,710.563988685608,14.0
-InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,28.0,98.3364,5.0,0.0,1.7483,8.0,128.0,16.0,0.0,26.0,2.0,79.87,1.0,3.0,28.0,20.7270408163265,0.285714285714286,0.0,3.0,17.0,11.1111111111111,6.84297520661157,11.0,330.241992950439,4.0
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,16.0,60.5334,6.0,0.0,0.4597,3.0,72.0,8.0,0.0,15.0,2.0,82.33,0.0,0.0,16.0,11.484375,0.1875,0.0,0.0,9.0,5.915,3.5,0.0,232.244998931885,6.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,25.011,0.0,0.0,1.7485,1.0,16.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.25,0.0,0.0,3.0,2.25,4.0,0.0,60.0549983978271,0.0
-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%2C1-3H3,25.0,78.0545,6.0,0.0,-0.240499999999999,0.0,130.0,7.0,0.0,23.0,3.0,97.5,2.0,3.0,25.0,17.8112,0.0,0.0,3.0,8.0,6.06375,2.80612244897959,0.0,302.176992416382,6.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,45.0654,1.0,0.0,2.194,0.0,48.0,4.0,0.0,10.0,0.0,26.02,0.0,1.0,10.0,8.1,0.0,0.0,0.0,5.0,2.93877551020408,1.75,6.0,122.105997085571,1.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.0,21.963,2.0,0.0,0.693,2.0,20.0,3.0,0.0,6.0,0.0,26.3,0.0,0.0,5.0,6.0,0.4,0.0,0.0,4.0,3.2,5.33333333333333,0.0,80.0419979095459,2.0
-InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,12.0,34.7782,6.0,0.0,-6.879,6.0,54.0,5.0,3.0,13.0,0.0,124.83,0.0,1.0,12.0,13.0,0.5,0.0,4.0,6.0,6.45333333333333,8.33333333333333,0.0,182.066995620728,3.0
-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%29,17.0,57.6404,3.0,0.0,1.6035,0.0,84.0,6.0,0.0,15.0,3.0,56.94,0.0,2.0,17.0,10.1730103806228,0.0,0.0,2.0,7.0,3.7856,1.64571428571429,15.0,188.148996353149,2.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,9.0,29.097,3.0,0.0,1.552,4.0,42.0,4.0,0.0,10.0,0.0,32.67,0.0,0.0,9.0,10.0,0.444444444444444,3.0,0.0,5.0,4.0,5.53086419753086,0.0,149.050995826721,3.0
-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%29,10.0,38.6783,5.0,0.0,-1.0504,4.0,44.0,6.0,1.0,11.0,0.0,75.96,1.0,1.0,10.0,11.0,0.4,0.0,2.0,7.0,5.625,7.90123456790123,0.0,148.076996803284,4.0
-InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,21.0,70.3366,6.0,0.0,1.5092,9.0,98.0,13.0,0.0,21.0,1.0,113.04,1.0,5.0,21.0,19.047619047619,0.428571428571429,3.0,5.0,14.0,9.20918367346939,9.58579881656805,5.0,289.155993461609,5.0
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,43.1368,1.0,0.0,3.3524,0.0,48.0,4.0,0.0,10.0,0.0,20.23,0.0,1.0,10.0,8.1,0.0,3.0,1.0,5.0,2.93877551020408,1.75,6.0,194.423995018005,1.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.0,15.576,2.0,0.0,-0.0667,0.0,22.0,2.0,0.0,5.0,1.0,26.3,0.0,0.0,5.0,3.2,0.0,0.0,0.0,3.0,1.0,0.444444444444444,0.0,68.0309982299805,2.0
-InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,17.0,60.7471,1.0,0.0,2.4371,0.0,84.0,6.0,0.0,15.0,2.0,55.43,0.0,3.0,17.0,10.1730103806228,0.0,0.0,3.0,7.0,3.7856,1.64571428571429,15.0,186.152996063232,1.0
-InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,21.0,66.6002,5.0,0.0,1.327,1.0,106.0,9.0,0.0,19.0,2.0,77.54,2.0,2.0,21.0,13.9591836734694,0.0476190476190476,0.0,2.0,10.0,5.080078125,2.49215792320173,6.0,242.172994613647,5.0
-InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,29.0,95.0484,5.0,0.0,1.5576,2.0,154.0,11.0,0.0,26.0,0.0,94.83,3.0,3.0,29.0,19.3222354340071,0.0689655172413793,0.0,3.0,12.0,6.25,2.48601989116157,0.0,332.225991249084,5.0
-InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,21.0,68.9229,4.0,0.0,3.182,2.0,102.0,9.0,0.0,19.0,2.0,118.68,1.0,2.0,21.0,13.9591836734694,0.0952380952380952,0.0,2.0,10.0,5.78,2.88,11.0,266.216996192932,5.0
-InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,27.0,91.5052,5.0,0.0,3.6913,3.0,130.0,10.0,0.0,24.0,3.0,112.31,0.0,0.0,27.0,17.4156378600823,0.111111111111111,0.0,0.0,11.0,7.70914127423823,3.75887573964497,16.0,328.267994880676,6.0
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,4.0,15.5826,2.0,0.0,-3.0218,1.0,16.0,2.0,1.0,5.0,0.0,67.77,0.0,1.0,4.0,5.0,0.25,0.0,1.0,3.0,2.25,4.0,0.0,70.0269985198975,1.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,10.0,36.767,2.0,0.0,1.1599,1.0,48.0,4.0,0.0,10.0,1.0,63.64,0.0,0.0,10.0,8.1,0.1,0.0,0.0,5.0,2.93877551020408,1.55017301038062,5.0,134.073997497559,3.0
-InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,25.0,92.452,0.0,0.0,5.8616,0.0,164.0,5.0,0.0,21.0,0.0,0.0,0.0,0.0,25.0,13.44,0.0,11.0,0.0,6.0,2.22222222222222,0.473372781065089,0.0,510.092987060547,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,19.482,3.0,0.0,0.2294,1.0,16.0,2.0,0.0,5.0,0.0,32.67,0.0,0.0,4.0,5.0,0.25,0.0,0.0,3.0,2.25,4.0,0.0,68.0349988937378,3.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,10.0,48.6675,4.0,0.0,0.7793,3.0,50.0,3.0,0.0,11.0,0.0,36.6,0.0,0.0,10.0,11.0,0.3,0.0,0.0,4.0,3.6,1.97530864197531,0.0,161.059998512268,4.0
-InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,13.0,45.3086,6.0,0.0,0.0689000000000001,3.0,60.0,6.0,0.0,13.0,1.0,99.73,0.0,2.0,13.0,11.0769230769231,0.230769230769231,0.0,1.0,7.0,5.0242214532872,3.32409972299169,5.0,172.106997489929,6.0
-InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,48.0,171.9546,7.0,0.0,5.41540000000001,13.0,240.0,23.0,0.0,44.0,0.0,104.14,2.0,2.0,48.0,35.3107638888889,0.270833333333333,2.0,2.0,24.0,14.6319444444444,6.95155709342561,6.0,601.291984558105,7.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,14.0,55.912,2.0,0.0,4.04356,0.0,68.0,5.0,0.0,14.0,0.0,47.58,0.0,0.0,14.0,12.0714285714286,0.0,4.0,0.0,6.0,4.68,2.02040816326531,6.0,265.913993835449,2.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,10.0,40.7296,5.0,0.0,-0.2686,5.0,44.0,5.0,0.0,11.0,0.0,73.13,2.0,2.0,10.0,11.0,0.5,0.0,2.0,6.0,5.625,6.4,0.0,148.076996803284,5.0
-InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,17.0,60.178,0.0,0.0,3.3698,1.0,84.0,5.0,0.0,15.0,0.0,45.82,0.0,0.0,17.0,10.1730103806228,0.0588235294117647,0.0,0.0,6.0,3.7856,1.55555555555556,11.0,190.136995315552,2.0
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,11.0,45.2376,6.0,0.0,0.1149,6.0,46.0,7.0,0.0,12.0,0.0,85.49,2.0,2.0,11.0,12.0,0.545454545454545,1.0,2.0,8.0,7.63888888888889,5.32544378698225,0.0,185.525996208191,6.0
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,21.9815,3.0,0.0,0.5157,2.0,20.0,3.0,0.0,6.0,0.0,53.31,1.0,2.0,5.0,6.0,0.4,0.0,2.0,4.0,3.2,5.33333333333333,0.0,82.0379981994629,3.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,5.0,20.031,1.0,0.0,0.7952,1.0,22.0,2.0,0.0,5.0,1.0,12.53,0.0,0.0,5.0,3.2,0.2,0.0,0.0,3.0,1.0,0.326530612244898,0.0,64.0429983139038,1.0
-InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,27.0,96.5842,4.0,0.0,4.3926,5.0,128.0,11.0,0.0,25.0,1.0,63.68,0.0,1.0,27.0,19.7530864197531,0.185185185185185,2.0,1.0,12.0,9.27392257121987,5.04166666666667,12.0,363.114991188049,4.0
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,10.0,37.3062,4.0,0.0,1.8856,2.0,44.0,6.0,0.0,10.0,0.0,61.69,0.0,2.0,10.0,8.1,0.2,0.0,2.0,7.0,4.0,2.28571428571429,6.0,132.077997207642,4.0
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,8.0,25.3732,4.0,0.0,0.4091,1.0,34.0,4.0,0.0,8.0,1.0,41.9,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,108.055997848511,4.0
-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%2C1H3,25.0,91.105,0.0,0.0,5.5532,0.0,126.0,9.0,0.0,21.0,0.0,0.0,0.0,0.0,25.0,13.44,0.0,0.0,0.0,10.0,5.0,1.92627824019025,21.0,252.230993270874,0.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,12.0,46.095,5.0,0.0,2.2021,3.0,54.0,7.0,0.0,12.0,0.0,62.1,0.0,0.0,12.0,10.0833333333333,0.25,0.0,0.0,8.0,4.88888888888889,2.77777777777778,6.0,158.095996856689,5.0
-InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,20.0,53.1826,5.0,0.0,-1.0058,3.0,102.0,6.0,0.0,17.0,3.0,43.17,0.0,0.0,20.0,10.88,0.15,0.0,0.0,7.0,3.74609781477627,1.41964689904934,0.0,218.150995254517,5.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,9.0,40.611,2.0,0.0,1.7617,5.0,38.0,6.0,0.0,10.0,0.0,26.3,0.0,0.0,9.0,10.0,0.555555555555556,0.0,0.0,7.0,5.76,7.0,0.0,128.085996627808,2.0
-InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,21.0,64.4168,5.0,0.0,3.9848,4.0,104.0,10.0,0.0,20.0,2.0,132.68,1.0,1.0,21.0,16.3718820861678,0.19047619047619,3.0,1.0,11.0,6.40582726326743,4.25,10.0,303.17699432373,5.0
-InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,62.8682,4.0,0.0,2.8514,2.0,86.0,6.0,0.0,16.0,1.0,62.68,0.0,0.0,17.0,12.4567474048443,0.117647058823529,3.0,0.0,7.0,4.3491124260355,2.48828125,0.0,292.5299949646,4.0
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,2.0,12.7598,1.0,0.0,-0.00140000000000001,0.0,6.0,1.0,0.0,3.0,0.0,20.23,1.0,1.0,2.0,3.0,0.0,0.0,1.0,2.0,2.0,0.0,0.0,40.0209989547729,1.0
-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%2C1H3,27.0,87.1925,6.0,0.0,0.2374,1.0,134.0,8.0,0.0,25.0,3.0,97.5,2.0,3.0,27.0,19.7530864197531,0.037037037037037,0.0,3.0,9.0,7.935,3.70408163265306,0.0,326.198991775513,6.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,15.0,60.7028,2.0,0.0,2.518,1.0,70.0,8.0,0.0,14.0,0.0,52.04,0.0,2.0,15.0,10.5155555555556,0.0666666666666667,0.0,0.0,9.0,4.68,2.75,12.0,172.14599609375,2.0
-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%29,63.0,199.1444,22.0,8.0,5.1616,9.0,326.0,26.0,4.0,58.0,0.0,437.74,0.0,6.0,63.0,47.4784580498866,0.142857142857143,0.0,8.0,27.0,17.8752,10.52734375,24.0,852.645988464355,18.0
-InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,24.0,93.7375,3.0,0.0,3.7987,2.0,114.0,9.0,0.0,22.0,0.0,75.89,0.0,3.0,24.0,16.84375,0.0833333333333333,0.0,1.0,10.0,7.71349862258953,4.30839002267574,12.0,270.22999382019,3.0
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,7.0,27.6895,2.0,0.0,1.3906,0.0,30.0,3.0,0.0,7.0,0.0,32.59,0.0,1.0,7.0,5.14285714285714,0.0,0.0,1.0,4.0,2.34375,1.18518518518519,0.0,90.0609979629517,2.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,61.7828,3.0,0.0,2.6433,2.0,74.0,9.0,0.0,15.0,0.0,61.27,0.0,2.0,16.0,11.484375,0.125,0.0,0.0,10.0,5.36507936507936,3.5,12.0,188.144995689392,3.0
-InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,18.0,64.6844,3.0,0.0,3.1768,1.0,88.0,7.0,0.0,16.0,1.0,48.39,0.0,1.0,18.0,11.1111111111111,0.0555555555555556,0.0,0.0,8.0,4.3491124260355,1.86121256391527,15.0,202.147994995117,2.0
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,16.0,60.818,2.0,0.0,3.5061,3.0,72.0,7.0,0.0,15.0,0.0,32.67,0.0,0.0,16.0,11.484375,0.1875,0.0,0.0,8.0,5.915,2.98224852071006,12.0,188.144995689392,3.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,13.0,52.7728,2.0,0.0,2.0042,0.0,62.0,4.0,0.0,12.0,0.0,52.04,0.0,2.0,13.0,8.59171597633136,0.0,0.0,0.0,5.0,3.39506172839506,1.5625,11.0,148.123996734619,2.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,5.0,25.1865,2.0,0.0,1.2465,1.0,20.0,3.0,0.0,6.0,0.0,32.59,0.0,1.0,5.0,6.0,0.2,0.0,1.0,4.0,3.2,3.0,0.0,78.0499982833862,2.0
-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%2C1-4H3,21.0,84.9705,3.0,0.0,3.0496,4.0,100.0,11.0,0.0,20.0,0.0,23.55,0.0,0.0,21.0,16.3718820861678,0.19047619047619,0.0,0.0,12.0,7.31985731272295,4.25,12.0,248.199994087219,3.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,11.738,1.0,0.0,0.2052,0.0,6.0,1.0,0.0,3.0,0.0,17.07,0.0,0.0,2.0,3.0,0.0,0.0,0.0,2.0,2.0,0.0,0.0,40.0209989547729,1.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,4.0,21.219,0.0,0.0,2.1072,0.0,20.0,1.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.0,3.0,0.0,2.0,1.0,0.0,0.0,113.925996780396,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,11.0,48.5958,4.0,0.0,1.5424,8.0,44.0,8.0,0.0,12.0,0.0,52.9,1.0,1.0,11.0,12.0,0.727272727272727,0.0,1.0,9.0,9.09090909090909,7.43801652892562,0.0,156.099996566772,4.0
-InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,16.0,64.9436,4.0,0.0,1.0488,6.0,72.0,10.0,0.0,16.0,0.0,53.16,0.0,3.0,16.0,14.0625,0.375,0.0,3.0,11.0,7.35,5.26446280991736,6.0,202.151995658875,4.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.0,40.769,1.0,0.0,1.7526,1.0,40.0,4.0,0.0,9.0,0.0,3.24,0.0,0.0,9.0,7.11111111111111,0.111111111111111,0.0,0.0,5.0,3.2396694214876,2.0,6.0,110.094997406006,1.0
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,18.0,58.808,4.0,0.0,2.5478,1.0,88.0,6.0,0.0,16.0,2.0,52.58,0.0,0.0,18.0,11.1111111111111,0.0555555555555556,0.0,0.0,7.0,4.3491124260355,1.86121256391527,15.0,208.127994537354,2.0
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,8.0,33.0535,5.0,0.0,0.6486,4.0,34.0,4.0,0.0,9.0,0.0,76.75,1.0,2.0,8.0,9.0,0.5,0.0,2.0,5.0,4.83950617283951,3.55555555555556,0.0,122.062997817993,5.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,9.0,35.197,5.0,0.0,1.1462,5.0,38.0,5.0,0.0,10.0,0.0,58.97,0.0,0.0,9.0,10.0,0.555555555555556,0.0,0.0,6.0,5.76,3.70247933884298,0.0,136.065997123718,5.0
-InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,19.0,71.0437,5.0,0.0,3.6422,4.0,90.0,10.0,0.0,18.0,2.0,124.48,0.0,1.0,19.0,14.409972299169,0.210526315789474,0.0,1.0,11.0,6.43786982248521,3.99583766909469,10.0,256.201996803284,5.0
-InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,30.0,100.4916,7.0,0.0,1.8128,5.0,146.0,13.0,1.0,28.0,1.0,119.25,1.0,2.0,30.0,22.68,0.166666666666667,1.0,3.0,14.0,9.87128177393186,5.3890306122449,12.0,385.673990249634,6.0
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,8.0,31.5176,5.0,0.0,-1.0472,4.0,34.0,5.0,0.0,9.0,0.0,73.13,2.0,2.0,8.0,9.0,0.5,0.0,2.0,6.0,4.83950617283951,4.5,0.0,124.054997444153,5.0
-InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,18.0,60.9574,4.0,0.0,1.2375,0.0,90.0,6.0,0.0,16.0,2.0,70.35,0.0,2.0,18.0,11.1111111111111,0.0,0.0,2.0,7.0,4.03292181069959,1.76454293628809,15.0,202.155996322632,3.0
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,8.0,44.1926,2.0,0.0,0.7472,4.0,36.0,3.0,0.0,9.0,0.0,40.46,2.0,2.0,8.0,9.0,0.5,2.0,2.0,4.0,3.92,2.0,0.0,251.860996246338,2.0
-InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,27.0,98.0576,6.0,0.0,2.5807,7.0,128.0,10.0,0.0,25.0,2.0,143.54,2.0,2.0,27.0,19.7530864197531,0.259259259259259,0.0,2.0,11.0,9.27392257121987,4.6464,16.0,344.266994476318,7.0
-InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,15.0,43.2324,4.0,0.0,1.1736,2.0,72.0,7.0,0.0,14.0,2.0,124.63,0.0,2.0,15.0,10.5155555555556,0.133333333333333,0.0,2.0,8.0,4.24489795918367,2.34319526627219,10.0,192.089996337891,4.0
-InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,17.0,51.7322,5.0,0.0,0.648,3.0,80.0,8.0,0.0,16.0,2.0,107.15,1.0,1.0,17.0,12.4567474048443,0.176470588235294,0.0,1.0,9.0,5.55765595463138,3.25,5.0,216.111995697021,6.0
-InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,30.0,102.4009,7.0,0.0,1.5084,3.0,146.0,10.0,0.0,29.0,2.0,100.41,0.0,1.0,30.0,25.2622222222222,0.1,0.0,1.0,11.0,11.0394808004327,6.49108367626886,0.0,378.230990409851,7.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,3.0,15.81,1.0,0.0,0.69598,0.0,10.0,2.0,0.0,4.0,0.0,23.79,0.0,0.0,3.0,4.0,0.0,0.0,0.0,3.0,3.0,4.0,0.0,50.0399990081787,1.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,25.19,0.0,0.0,1.9249,1.0,16.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.25,1.0,0.0,3.0,2.25,4.0,0.0,83.496997833252,0.0
-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%29,15.0,51.0484,3.0,0.0,2.2471,2.0,72.0,7.0,0.0,14.0,2.0,126.84,0.0,2.0,15.0,10.5155555555556,0.133333333333333,0.0,2.0,8.0,4.24489795918367,2.34319526627219,10.0,206.161997795105,3.0
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,9.0,37.4064,2.0,0.0,1.2774,1.0,40.0,4.0,0.0,9.0,0.0,35.25,0.0,1.0,9.0,7.11111111111111,0.111111111111111,0.0,0.0,5.0,3.2396694214876,1.70414201183432,6.0,114.082997322083,2.0
-InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,21.0,69.7788,12.0,0.0,-4.0104,9.0,96.0,7.0,0.0,21.0,1.0,169.77,6.0,6.0,21.0,19.047619047619,0.428571428571429,0.0,6.0,8.0,9.9039780521262,5.0,6.0,288.134994506836,12.0
-InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,21.0,80.8015,5.0,0.0,3.1476,3.0,98.0,11.0,0.0,20.0,0.0,74.05,1.0,2.0,21.0,16.3718820861678,0.142857142857143,0.0,2.0,12.0,7.85204081632653,5.37890625,6.0,254.183994293213,5.0
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,15.0,70.269,3.0,0.0,4.5205,12.0,60.0,13.0,0.0,16.0,0.0,32.67,0.0,0.0,15.0,16.0,0.8,0.0,0.0,14.0,13.0666666666667,13.0,0.0,200.155995368958,3.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,21.44,0.0,0.0,1.464,1.0,10.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.333333333333333,2.0,0.0,3.0,3.0,4.0,0.0,94.9279975891113,0.0
-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%2C1-3H3,19.0,62.7916,5.0,0.0,1.721,0.0,96.0,7.0,0.0,18.0,1.0,83.83,2.0,2.0,19.0,14.409972299169,0.0,0.0,2.0,8.0,5.17479191438763,2.28435455086258,0.0,236.137993812561,5.0
-InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,21.0,64.7434,5.0,0.0,1.5788,0.0,106.0,7.0,0.0,19.0,0.0,94.83,0.0,3.0,21.0,13.9591836734694,0.0,0.0,3.0,8.0,5.080078125,2.08601177003169,12.0,248.148993492126,5.0
-InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,58.4254,3.0,0.0,1.5341,0.0,84.0,6.0,0.0,15.0,2.0,57.46,0.0,2.0,17.0,10.1730103806228,0.0,0.0,2.0,7.0,3.7856,1.55555555555556,15.0,188.148996353149,2.0
-InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,22.0,88.0927,3.0,0.0,1.2413,7.0,100.0,10.0,0.0,21.0,1.0,29.8,0.0,1.0,22.0,17.3553719008264,0.318181818181818,0.0,1.0,11.0,9.20918367346939,5.9504132231405,12.0,262.206994056702,3.0
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,17.0,71.918,0.0,0.0,5.9672,1.0,82.0,8.0,0.0,16.0,0.0,0.0,0.0,0.0,17.0,12.4567474048443,0.0588235294117647,4.0,0.0,9.0,5.10416666666667,2.83111111111111,12.0,285.943992614746,0.0
-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%2C1-2H3,27.0,87.2165,6.0,0.0,0.317300000000001,1.0,134.0,8.0,0.0,25.0,3.0,97.5,2.0,3.0,27.0,19.7530864197531,0.037037037037037,0.0,3.0,9.0,7.935,3.70408163265306,0.0,326.198991775513,6.0
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,8.0,28.9052,3.0,0.0,0.8676,1.0,34.0,4.0,0.0,8.0,1.0,32.67,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,104.067997932434,3.0
-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%2C1-3H3,22.0,83.611,3.0,0.0,4.3374,5.0,106.0,12.0,0.0,21.0,0.0,35.53,0.0,0.0,22.0,17.3553719008264,0.227272727272727,1.0,0.0,13.0,7.51300728407908,4.73338203067933,12.0,287.636992454529,3.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,35.8906,4.0,0.0,-0.3149,2.0,44.0,5.0,0.0,10.0,1.0,68.01,0.0,2.0,10.0,8.1,0.2,0.0,1.0,6.0,4.0,2.28571428571429,6.0,130.085997581482,4.0
-InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,54.0,196.6482,8.0,4.0,8.3504,12.0,264.0,21.0,2.0,50.0,0.0,140.65,0.0,0.0,54.0,41.1694101508916,0.222222222222222,0.0,2.0,22.0,18.5562130177515,11.2753019575177,24.0,670.577987670898,6.0
-InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,28.0,89.6208,7.0,0.0,0.136600000000001,1.0,142.0,8.0,0.0,26.0,3.0,122.49,2.0,2.0,28.0,20.7270408163265,0.0357142857142857,0.0,2.0,9.0,7.78799351000541,3.68,0.0,342.197991371155,7.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,118.6129,12.0,6.0,4.2066,5.0,196.0,13.0,3.0,35.0,0.0,238.2,0.0,1.0,38.0,28.0193905817175,0.131578947368421,0.0,4.0,14.0,10.285,6.02770083102493,17.0,524.424993515015,9.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,10.0,35.135,1.0,0.0,1.7579,1.0,46.0,4.0,0.0,9.0,1.0,12.53,0.0,0.0,10.0,5.76,0.1,0.0,0.0,5.0,2.31952662721893,0.996539792387543,6.0,112.086997032166,1.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,14.0,54.7514,3.0,0.0,0.6209,2.0,64.0,7.0,0.0,14.0,1.0,69.19,0.0,2.0,14.0,12.0714285714286,0.142857142857143,1.0,2.0,8.0,5.77777777777778,4.38781163434903,6.0,201.575996398926,3.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,11.0,51.6152,4.0,0.0,-0.7802,5.0,50.0,6.0,0.0,12.0,0.0,80.92,4.0,4.0,11.0,12.0,0.454545454545455,2.0,4.0,7.0,5.61224489795918,3.515625,0.0,295.869995117188,4.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,34.6588,2.0,0.0,1.4008,1.0,40.0,5.0,0.0,9.0,0.0,29.46,0.0,1.0,9.0,7.11111111111111,0.111111111111111,0.0,1.0,6.0,3.2396694214876,2.0,6.0,116.074996948242,2.0
-InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,21.0,78.9475,3.0,0.0,3.7262,4.0,100.0,8.0,0.0,20.0,0.0,53.31,1.0,2.0,21.0,16.3718820861678,0.19047619047619,1.0,2.0,9.0,7.31985731272295,3.81440443213296,12.0,273.633993148804,3.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,25.284,0.0,0.0,2.1489,0.0,16.0,2.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.0,1.0,0.0,3.0,2.25,4.0,0.0,83.496997833252,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,10.0,47.184,3.0,0.0,2.57,7.0,40.0,7.0,0.0,11.0,0.0,32.67,0.0,0.0,10.0,11.0,0.7,0.0,0.0,8.0,8.1,6.4,0.0,140.10099697113,3.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,6.0,24.9906,3.0,0.0,-1.0124,4.0,22.0,5.0,0.0,7.0,0.0,49.69,2.0,2.0,6.0,7.0,0.666666666666667,0.0,2.0,6.0,6.0,6.0,0.0,96.040997505188,3.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,43.5046,3.0,0.0,2.0001,1.0,50.0,6.0,0.0,11.0,0.0,52.82,1.0,2.0,11.0,9.09090909090909,0.0909090909090909,0.0,2.0,7.0,4.13265306122449,3.26530612244898,6.0,142.09299659729,3.0
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,12.0,49.5606,6.0,0.0,0.8494,5.0,54.0,6.0,0.0,13.0,0.0,85.49,2.0,2.0,12.0,13.0,0.416666666666667,1.0,2.0,7.0,6.45333333333333,5.33333333333333,0.0,197.536995887756,6.0
-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%29,13.0,53.0088,3.0,0.0,2.6932,3.0,58.0,8.0,0.0,13.0,0.0,41.82,1.0,1.0,13.0,11.0769230769231,0.230769230769231,0.0,1.0,9.0,5.671875,4.1522491349481,6.0,166.114995956421,3.0
-InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,22.0,75.9972,5.0,2.0,2.3888,3.0,110.0,8.0,1.0,21.0,1.0,85.89,0.0,0.0,22.0,17.3553719008264,0.136363636363636,1.0,1.0,9.0,6.62993572084481,3.85484830458061,6.0,313.67699432373,4.0
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,13.0,57.1356,2.0,0.0,0.489099999999999,10.0,52.0,11.0,1.0,14.0,0.0,67.77,0.0,1.0,13.0,14.0,0.769230769230769,0.0,1.0,12.0,11.0769230769231,13.0909090909091,0.0,178.125995635986,1.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,18.0,71.387,3.0,0.0,4.168,3.0,82.0,10.0,0.0,17.0,0.0,27.96,0.0,0.0,18.0,13.4320987654321,0.166666666666667,0.0,0.0,11.0,6.80529300567108,4.30178326474623,12.0,210.174995422363,3.0
-InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,15.0,42.4868,5.0,0.0,1.4666,2.0,72.0,7.0,0.0,14.0,2.0,118.11,0.0,1.0,15.0,10.5155555555556,0.133333333333333,0.0,1.0,8.0,4.24489795918367,2.34319526627219,10.0,194.08199596405,5.0
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,8.0,35.2668,2.0,0.0,0.851,0.0,36.0,3.0,0.0,8.0,0.0,52.04,0.0,2.0,8.0,6.125,0.0,0.0,0.0,4.0,2.52,1.48760330578512,6.0,100.079998016357,2.0
-InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,27.0,108.5327,2.0,0.0,3.2375,9.0,128.0,7.0,0.0,26.0,0.0,30.74,0.0,1.0,27.0,22.2908093278464,0.333333333333333,0.0,1.0,8.0,10.518626734843,5.51770095793419,12.0,322.257991790771,2.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,9.0,37.6945,5.0,0.0,1.1186,4.0,40.0,4.0,0.0,10.0,0.0,76.75,1.0,2.0,9.0,10.0,0.444444444444444,0.0,2.0,5.0,4.7603305785124,4.48,0.0,134.073997497559,5.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,24.0955,2.0,0.0,1.0921,1.0,30.0,3.0,0.0,7.0,1.0,30.21,0.0,0.0,7.0,5.14285714285714,0.142857142857143,0.0,0.0,4.0,2.34375,1.18518518518519,5.0,92.0529975891113,1.0
-InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,19.0,78.3026,3.0,0.0,-0.1265,8.0,86.0,10.0,1.0,19.0,0.0,71.01,0.0,1.0,19.0,17.0526315789474,0.421052631578947,2.0,1.0,11.0,9.03125,5.87755102040816,6.0,287.06099319458,2.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,10.0,41.779,1.0,0.0,2.3218,0.0,50.0,3.0,0.0,10.0,0.0,17.07,0.0,0.0,10.0,8.1,0.0,0.0,0.0,4.0,2.56,2.28571428571429,0.0,124.097996711731,1.0
-InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,32.0,106.4566,9.0,4.0,5.8558,4.0,164.0,12.0,2.0,30.0,0.0,176.11,0.0,1.0,32.0,24.638671875,0.125,0.0,3.0,13.0,9.0944,5.50676378772112,17.0,432.34999370575,7.0
-InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,20.0,68.704,4.0,0.0,0.5641,2.0,112.0,5.0,2.0,19.0,0.0,80.26,0.0,0.0,20.0,15.39,0.1,6.0,2.0,6.0,4.01388888888889,1.36979785969084,0.0,384.812990188599,2.0
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,11.0,46.9985,5.0,0.0,2.0429,7.0,46.0,7.0,0.0,12.0,0.0,76.75,1.0,2.0,11.0,12.0,0.636363636363636,0.0,2.0,8.0,7.63888888888889,6.25,0.0,158.095996856689,5.0
-InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,14.0,52.2264,7.0,0.0,-2.3458,7.0,62.0,9.0,1.0,15.0,0.0,133.03,1.0,2.0,14.0,15.0,0.5,0.0,2.0,10.0,8.18685121107266,6.9757785467128,0.0,204.100996017456,6.0
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,16.0,59.2462,3.0,0.0,3.4349,1.0,80.0,5.0,0.0,15.0,1.0,32.67,0.0,0.0,16.0,11.484375,0.0625,0.0,0.0,6.0,4.10763888888889,1.96875,6.0,188.144995689392,3.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,12.0,48.3604,1.0,0.0,2.422,0.0,56.0,5.0,0.0,11.0,0.0,26.02,0.0,1.0,12.0,7.63888888888889,0.0,0.0,0.0,6.0,3.1640625,1.6,11.0,134.116996765137,1.0
-InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,19.0,61.716,3.0,0.0,3.0257,2.0,92.0,8.0,0.0,17.0,3.0,76.26,0.0,0.0,19.0,12.0554016620499,0.105263157894737,0.0,0.0,9.0,4.93827160493827,2.29072315558802,15.0,222.138995170593,3.0
-InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,48.0,186.725,3.0,0.0,10.4663,14.0,236.0,24.0,0.0,44.0,0.0,29.54,0.0,0.0,48.0,35.3107638888889,0.291666666666667,2.0,0.0,25.0,15.48,7.84765625,6.0,585.339984893799,3.0
-InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,17.0,58.58,10.0,0.0,-2.8439,8.0,78.0,9.0,0.0,18.0,0.0,163.25,5.0,5.0,17.0,18.0,0.470588235294118,0.0,5.0,10.0,8.99173553719008,5.68047337278106,0.0,250.101994514465,10.0
-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%2C1-2H3,25.0,92.762,5.0,0.0,3.7177,13.0,110.0,15.0,0.0,24.0,1.0,46.15,0.0,0.0,25.0,20.3136,0.52,0.0,0.0,16.0,12.3688888888889,7.42439737034332,6.0,308.203991889954,5.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,7.0,24.3822,3.0,0.0,0.7015,1.0,30.0,3.0,0.0,7.0,1.0,32.67,0.0,0.0,7.0,5.14285714285714,0.142857142857143,0.0,0.0,4.0,2.34375,1.18518518518519,0.0,92.0569982528687,3.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,8.0,25.4672,4.0,0.0,0.6331,1.0,34.0,4.0,0.0,8.0,1.0,41.9,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,108.055997848511,4.0
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,15.0,61.3182,3.0,0.0,3.8223,1.0,62.0,7.0,0.0,15.0,1.0,32.67,0.0,0.0,15.0,13.0666666666667,0.0666666666666667,0.0,0.0,8.0,9.2421875,6.9757785467128,0.0,188.144995689392,3.0
-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%2C4-5H2,24.0,70.2988,7.0,0.0,0.735799999999999,5.0,116.0,8.0,0.0,22.0,2.0,81.65,1.0,1.0,24.0,16.84375,0.208333333333333,2.0,1.0,9.0,7.26643598615917,4.11032990805841,16.0,294.179993629456,5.0
-InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,14.0,48.6152,5.0,0.0,1.1273,4.0,64.0,8.0,0.0,14.0,1.0,127.43,1.0,3.0,14.0,12.0714285714286,0.285714285714286,0.0,3.0,9.0,5.77777777777778,4.38781163434903,5.0,192.089996337891,6.0
-InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,19.0,64.4639,5.0,0.0,1.7786,3.0,90.0,9.0,0.0,18.0,1.0,52.98,0.0,0.0,19.0,14.409972299169,0.157894736842105,0.0,0.0,10.0,6.43786982248521,3.32179930795848,6.0,230.161994934082,5.0
-InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,23.0,77.1466,8.0,0.0,2.7788,4.0,110.0,9.0,0.0,22.0,2.0,162.81,2.0,2.0,23.0,18.3402646502836,0.173913043478261,0.0,2.0,10.0,8.203125,5.55149744338934,11.0,296.157994270325,9.0
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,17.0,70.7228,2.0,0.0,3.8248,1.0,82.0,8.0,0.0,16.0,0.0,52.04,0.0,2.0,17.0,12.4567474048443,0.0588235294117647,2.0,0.0,9.0,5.10416666666667,2.83111111111111,12.0,243.05199432373,2.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,10.0,40.001,0.0,0.0,2.4264,1.0,46.0,5.0,0.0,10.0,0.0,45.82,0.0,0.0,10.0,8.1,0.1,0.0,0.0,6.0,3.40828402366864,2.28571428571429,6.0,130.081996917725,2.0
-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%2918,26.0,97.546,0.0,0.0,6.223,0.0,172.0,5.0,0.0,22.0,0.0,0.0,0.0,0.0,26.0,14.3520710059172,0.0,12.0,0.0,6.0,2.33333333333333,0.478710002519526,0.0,545.545986175537,0.0
-InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,18.0,61.431,5.0,0.0,0.0883,2.0,88.0,7.0,1.0,17.0,2.0,75.02,0.0,0.0,18.0,13.4320987654321,0.111111111111111,0.0,1.0,8.0,5.32544378698225,2.56,11.0,220.142994880676,3.0
-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%29,16.0,56.4481,5.0,0.0,2.1201,3.0,76.0,8.0,0.0,15.0,2.0,138.14,0.0,2.0,16.0,11.484375,0.1875,0.0,1.0,9.0,4.88842975206612,2.57142857142857,10.0,220.168997764587,5.0
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,26.83,2.0,0.0,0.7355,3.0,24.0,4.0,0.0,7.0,0.0,26.3,0.0,0.0,6.0,7.0,0.5,0.0,0.0,5.0,4.16666666666667,3.84,0.0,92.0529975891113,2.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,7.0,40.1947,0.0,0.0,-0.0213,4.0,28.0,5.0,0.0,8.0,0.0,4.44,0.0,1.0,7.0,8.0,0.571428571428571,2.0,1.0,6.0,5.14285714285714,5.0,0.0,144.96799659729,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,8.0,31.5396,5.0,0.0,-1.0456,5.0,32.0,5.0,0.0,9.0,0.0,73.13,2.0,2.0,8.0,9.0,0.625,0.0,2.0,6.0,6.125,4.5,0.0,124.054997444153,5.0
-InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,49.0,170.6585,15.0,0.0,-3.49139999999999,31.0,226.0,20.0,4.0,50.0,0.0,301.45,3.0,4.0,49.0,50.0,0.63265306122449,0.0,7.0,21.0,27.5625,24.1229672532858,0.0,662.365983009338,11.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,10.0,40.6576,5.0,0.0,-0.491,6.0,42.0,6.0,0.0,11.0,0.0,73.13,2.0,2.0,10.0,11.0,0.6,0.0,2.0,7.0,6.69421487603306,5.28925619834711,0.0,148.076996803284,5.0
-InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,27.0,92.264,3.0,0.0,4.45,2.0,140.0,11.0,0.0,24.0,0.0,43.37,0.0,0.0,27.0,17.4156378600823,0.0740740740740741,0.0,0.0,12.0,6.02055164954029,2.64412070759625,0.0,300.2279920578,3.0
-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,20.0,73.072,2.0,0.0,6.1982,0.0,100.0,8.0,0.0,18.0,1.0,18.46,0.0,0.0,20.0,13.005,0.0,4.0,0.0,9.0,4.83555555555556,2.4,12.0,317.94199180603,2.0
-InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,21.0,79.5614,3.0,0.0,3.5692,0.0,106.0,7.0,0.0,19.0,0.0,60.16,0.0,1.0,21.0,13.9591836734694,0.0,2.0,0.0,8.0,5.080078125,2.08601177003169,12.0,373.966993331909,3.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,30.9488,4.0,0.0,0.4709,0.0,36.0,3.0,0.0,8.0,1.0,84.81,0.0,2.0,8.0,6.125,0.0,0.0,2.0,4.0,2.52,1.8,6.0,124.123999595642,4.0
-InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,20.0,67.052,10.0,0.0,-2.0775,6.0,94.0,10.0,0.0,20.0,1.0,155.41,5.0,5.0,20.0,18.05,0.3,1.0,5.0,11.0,8.44444444444444,4.49632653061224,0.0,297.565993309021,10.0
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,30.018,1.0,0.0,1.3176,2.0,22.0,5.0,0.0,7.0,0.0,17.07,0.0,0.0,6.0,7.0,0.333333333333333,0.0,0.0,6.0,6.0,6.0,0.0,88.0649976730347,1.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,6.0,23.788,4.0,0.0,0.47078,2.0,24.0,3.0,0.0,7.0,0.0,56.46,0.0,0.0,6.0,7.0,0.333333333333333,0.0,0.0,4.0,4.16666666666667,2.66666666666667,0.0,94.0529985427856,4.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,5.0,24.099,3.0,0.0,0.6195,2.0,20.0,3.0,0.0,6.0,0.0,32.67,0.0,0.0,5.0,6.0,0.4,0.0,0.0,4.0,3.2,3.0,0.0,80.0459985733032,3.0
-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%29,19.0,68.6375,3.0,0.0,2.2551,4.0,98.0,9.0,1.0,18.0,0.0,49.36,0.0,0.0,19.0,14.409972299169,0.210526315789474,2.0,1.0,10.0,4.83555555555556,2.96296296296296,6.0,275.045992851257,2.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,16.0,58.1324,2.0,0.0,3.1682,0.0,78.0,6.0,0.0,14.0,1.0,39.16,0.0,1.0,16.0,9.2421875,0.0,0.0,0.0,7.0,3.53875236294896,1.546875,15.0,174.13799571991,1.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,5.0,22.849,1.0,0.0,0.2629,1.0,22.0,2.0,0.0,6.0,0.0,49.06,0.0,0.0,5.0,6.0,0.2,0.0,0.0,3.0,2.22222222222222,3.0,0.0,84.0339984893799,3.0
-InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,21.0,86.1335,4.0,0.0,4.4678,9.0,98.0,13.0,0.0,21.0,0.0,63.97,0.0,0.0,21.0,19.047619047619,0.428571428571429,1.0,0.0,14.0,9.20918367346939,7.705112960761,6.0,311.680994033813,4.0
-InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,21.0,82.8967,2.0,0.0,1.5062,6.0,98.0,8.0,0.0,20.0,1.0,26.56,0.0,1.0,21.0,16.3718820861678,0.285714285714286,0.0,1.0,9.0,7.85204081632653,4.49632653061224,12.0,248.199994087219,2.0
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,11.0,43.7868,6.0,0.0,0.4927,5.0,48.0,6.0,0.0,12.0,0.0,82.33,1.0,1.0,11.0,12.0,0.454545454545455,0.0,1.0,7.0,6.50887573964497,5.32544378698225,0.0,162.083996772766,6.0
-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%2B1,18.0,60.1683,6.0,0.0,1.5889,4.0,84.0,8.0,0.0,17.0,1.0,95.27,1.0,3.0,18.0,13.4320987654321,0.222222222222222,0.0,3.0,9.0,6.25,3.72889417360285,11.0,222.138995170593,4.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.0,19.482,0.0,0.0,1.3824,0.0,10.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,2.0,0.0,3.0,3.0,4.0,0.0,94.9279975891113,0.0
-InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,51.0,182.3212,7.0,4.0,8.2844,11.0,248.0,21.0,2.0,47.0,0.0,137.41,0.0,0.0,51.0,38.2360630526721,0.215686274509804,0.0,2.0,22.0,17.4798273597298,10.5217391304348,24.0,632.548988342285,5.0
-InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,38.0,119.2899,12.0,6.0,4.1754,5.0,196.0,13.0,3.0,35.0,0.0,238.2,0.0,1.0,38.0,28.0193905817175,0.131578947368421,0.0,4.0,14.0,10.285,6.02770083102493,17.0,524.424993515015,9.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,56.9714,4.0,0.0,1.8219,5.0,64.0,7.0,0.0,14.0,1.0,51.38,0.0,1.0,14.0,12.0714285714286,0.357142857142857,2.0,1.0,8.0,5.77777777777778,3.27272727272727,0.0,245.968996047974,4.0
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,13.0,46.466,2.0,0.0,2.1438,2.0,60.0,6.0,0.0,12.0,1.0,18.46,0.0,0.0,13.0,8.59171597633136,0.153846153846154,0.0,0.0,7.0,3.80622837370242,1.8595041322314,6.0,152.107995986938,2.0
-InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,20.0,61.4452,6.0,0.0,0.6506,5.0,94.0,11.0,0.0,19.0,2.0,115.1,1.0,1.0,20.0,15.39,0.25,0.0,1.0,12.0,7.1358024691358,3.98615916955017,5.0,256.132994651794,7.0
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,8.0,35.5914,1.0,0.0,1.5772,0.0,36.0,3.0,0.0,8.0,0.0,26.02,0.0,1.0,8.0,6.125,0.0,0.0,0.0,4.0,2.52,1.48760330578512,6.0,98.0839977264404,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,8.0,25.772,4.0,0.0,-0.3277,1.0,36.0,4.0,0.0,8.0,1.0,52.9,1.0,1.0,8.0,6.125,0.125,0.0,1.0,5.0,2.52,1.48760330578512,0.0,108.055997848511,4.0
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,11.0,42.1414,6.0,0.0,-1.2962,6.0,48.0,6.0,0.0,12.0,0.0,93.36,3.0,3.0,11.0,12.0,0.545454545454545,0.0,3.0,7.0,6.50887573964497,6.25,0.0,164.075996398926,6.0
-InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,19.0,70.0818,2.0,0.0,3.8657,1.0,92.0,8.0,0.0,17.0,0.0,32.59,1.0,1.0,19.0,12.0554016620499,0.0526315789473684,0.0,1.0,9.0,4.93827160493827,2.41975308641975,12.0,210.170994758606,2.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,24.0,87.194,4.0,0.0,4.0005,9.0,108.0,13.0,0.0,23.0,0.0,52.6,0.0,0.0,24.0,19.3263888888889,0.375,0.0,0.0,14.0,10.78,6.42804967129291,12.0,292.204992294312,4.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,35.82,0.0,0.0,2.249,1.0,34.0,4.0,0.0,8.0,0.0,0.0,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,6.0,96.0879974365234,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,9.0,36.634,2.0,0.0,2.3929,1.0,40.0,4.0,0.0,9.0,0.0,29.43,0.0,0.0,9.0,7.11111111111111,0.111111111111111,0.0,0.0,5.0,3.2396694214876,1.70414201183432,6.0,114.082997322083,2.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,3.0,20.394,0.0,0.0,1.3584,1.0,10.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.333333333333333,0.0,0.0,3.0,3.0,4.0,0.0,48.0439987182617,0.0
-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%2C2-3H3,28.0,95.423,3.0,0.0,4.0633,2.0,144.0,11.0,0.0,25.0,0.0,43.37,0.0,0.0,28.0,18.3673469387755,0.0714285714285714,0.0,0.0,12.0,6.55785123966942,2.74934911242604,0.0,312.238991737366,3.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,16.0,62.3804,2.0,0.0,3.7145,2.0,74.0,9.0,0.0,15.0,0.0,35.25,0.0,1.0,16.0,11.484375,0.125,1.0,0.0,10.0,5.36507936507936,3.5,12.0,209.5909948349,2.0
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,21.549,0.0,0.0,2.3524,1.0,30.0,2.0,0.0,7.0,0.0,0.0,0.0,0.0,6.0,7.0,0.166666666666667,5.0,0.0,3.0,1.85185185185185,2.66666666666667,0.0,151.921995162964,0.0
-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%29,22.0,69.3687,2.0,0.0,3.7586,3.0,110.0,9.0,0.0,20.0,0.0,29.1,0.0,1.0,22.0,14.9173553719008,0.136363636363636,3.0,1.0,10.0,5.65289256198347,3.12244897959184,12.0,267.164992332458,2.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.0,15.086,0.0,0.0,0.4161,0.0,12.0,1.0,0.0,4.0,0.0,45.82,0.0,0.0,3.0,4.0,0.0,0.0,0.0,2.0,1.33333333333333,0.0,0.0,58.015998840332,2.0
-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%2C1-3H3,32.0,98.6928,8.0,0.0,3.0236,3.0,162.0,9.0,0.0,28.0,3.0,96.59,0.0,1.0,32.0,19.93359375,0.09375,0.0,1.0,10.0,7.6018325697626,2.92590027700831,16.0,368.211990356445,7.0
-InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,15.0,51.1102,4.0,0.0,2.2279,2.0,68.0,6.0,0.0,14.0,2.0,45.56,0.0,0.0,15.0,10.5155555555556,0.133333333333333,0.0,0.0,7.0,5.18559556786704,2.5344,6.0,178.129996299744,4.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,11.0,41.3412,2.0,0.0,1.4058,1.0,52.0,5.0,0.0,11.0,0.0,92.07,0.0,2.0,11.0,9.09090909090909,0.0909090909090909,0.0,1.0,6.0,3.6,2.21453287197232,6.0,148.076996803284,4.0
-InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,30.0,100.5129,9.0,2.0,1.5463,6.0,144.0,15.0,1.0,28.0,1.0,149.03,0.0,2.0,30.0,22.68,0.2,0.0,3.0,16.0,10.3469387755102,6.49750096116878,12.0,384.287993431091,8.0
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,11.0,44.645,3.0,0.0,2.2469,2.0,48.0,6.0,0.0,11.0,0.0,27.96,0.0,0.0,11.0,9.09090909090909,0.181818181818182,0.0,0.0,7.0,4.79289940828402,3.78698224852071,6.0,138.108997344971,3.0
-InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,24.0,76.244,7.0,0.0,1.988,1.0,120.0,9.0,0.0,22.0,1.0,131.36,0.0,5.0,24.0,16.84375,0.0416666666666667,0.0,5.0,10.0,6.48148148148148,3.16534777176177,17.0,292.157992362976,6.0
-InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,25.0,88.116,1.0,0.0,4.6182,0.0,164.0,5.0,0.0,21.0,0.0,17.07,0.0,0.0,25.0,13.44,0.0,10.0,0.0,6.0,2.22222222222222,0.45,0.0,490.638987541199,1.0
-InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,25.0,90.6437,3.0,0.0,3.8385,3.0,120.0,10.0,0.0,23.0,0.0,87.28,0.0,1.0,25.0,17.8112,0.12,0.0,1.0,11.0,7.92,4.15879017013232,12.0,294.204993247986,5.0
-InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,18.0,70.1195,3.0,0.0,2.2385,6.0,86.0,9.0,1.0,18.0,0.0,49.36,0.0,0.0,18.0,16.0555555555556,0.333333333333333,0.0,1.0,10.0,6.9632,5.26748971193416,6.0,228.161993980408,2.0
-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%2C15H2,19.0,64.1614,3.0,0.0,2.0442,0.0,94.0,7.0,0.0,17.0,0.0,60.16,0.0,1.0,19.0,12.0554016620499,0.0,0.0,0.0,8.0,4.59183673469388,1.96,12.0,214.158994674683,3.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,9.0,40.653,0.0,0.0,2.6118,0.0,42.0,4.0,0.0,9.0,0.0,0.0,0.0,0.0,9.0,7.11111111111111,0.0,0.0,0.0,5.0,2.72222222222222,1.70414201183432,6.0,108.098997116089,0.0
-InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,12.0,49.8326,6.0,0.0,0.5034,6.0,52.0,7.0,0.0,13.0,0.0,85.49,2.0,2.0,12.0,13.0,0.5,1.0,2.0,8.0,7.40816326530612,6.12244897959184,0.0,197.536995887756,6.0
-InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,25.0,75.535,6.0,0.0,1.3205,0.0,130.0,9.0,0.0,22.0,1.0,110.38,1.0,5.0,25.0,15.5232,0.0,0.0,5.0,10.0,5.25,2.25921521997622,12.0,288.169992446899,6.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,2.0,19.468,0.0,0.0,1.4012,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,1.0,0.0,2.0,2.0,0.0,0.0,103.925998687744,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,17.0,61.788,6.0,0.0,2.5858,6.0,78.0,8.0,0.0,17.0,0.0,68.2,0.0,0.0,17.0,15.0588235294118,0.352941176470588,0.0,0.0,9.0,7.43801652892562,5.0176,6.0,224.130994796753,6.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,18.708,1.0,0.0,1.2796,0.0,20.0,1.0,0.0,5.0,1.0,13.14,0.0,0.0,5.0,3.2,0.0,0.0,0.0,2.0,1.44,0.64,5.0,64.0429983139038,0.0
-InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,21.0,65.022,6.0,0.0,0.113599999999999,2.0,104.0,7.0,1.0,19.0,2.0,80.59,0.0,0.0,21.0,13.9591836734694,0.0952380952380952,0.0,1.0,8.0,5.41311134235172,2.3801652892562,11.0,250.144993782043,4.0
-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%29,17.0,61.6778,4.0,0.0,2.4918,2.0,78.0,9.0,0.0,16.0,1.0,90.38,0.0,3.0,17.0,12.4567474048443,0.117647058823529,0.0,2.0,10.0,6.07438016528926,3.76923076923077,12.0,202.155996322632,4.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,23.9281,3.0,0.0,-0.3602,0.0,26.0,2.0,0.0,6.0,1.0,63.19,0.0,2.0,6.0,4.16666666666667,0.0,0.0,2.0,3.0,1.63265306122449,0.979591836734694,0.0,96.1140003204346,3.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,9.0,34.5593,6.0,0.0,-0.155,5.0,38.0,5.0,0.0,10.0,0.0,96.98,2.0,3.0,9.0,10.0,0.555555555555556,0.0,3.0,6.0,5.76,4.48,0.0,138.061997413635,6.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,9.0,48.991,0.0,0.0,4.581,1.0,42.0,4.0,0.0,10.0,0.0,0.0,0.0,0.0,9.0,10.0,0.111111111111111,5.0,0.0,5.0,4.0,3.11111111111111,0.0,237.319993972778,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,11.0,41.3412,2.0,0.0,1.4058,1.0,52.0,4.0,0.0,11.0,0.0,92.07,0.0,2.0,11.0,9.09090909090909,0.0909090909090909,0.0,1.0,5.0,3.6,2.21453287197232,6.0,148.076996803284,4.0
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,5.0,19.171,4.0,0.0,0.0806800000000001,1.0,20.0,3.0,0.0,6.0,0.0,56.46,0.0,0.0,5.0,6.0,0.2,0.0,0.0,4.0,3.2,3.0,0.0,82.0419988632202,4.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,6.0,36.032,3.0,0.0,0.4636,1.0,26.0,3.0,0.0,7.0,0.0,54.4,0.0,1.0,6.0,7.0,0.166666666666667,0.0,1.0,4.0,3.06122448979592,2.66666666666667,0.0,108.125,3.0
-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%29,24.0,85.7445,4.0,0.0,2.6158,4.0,114.0,10.0,0.0,22.0,2.0,135.33,1.0,2.0,24.0,16.84375,0.166666666666667,0.0,2.0,11.0,7.71349862258953,3.92561983471074,16.0,304.245995521545,5.0
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,70.1865,4.0,0.0,4.5446,12.0,68.0,9.0,0.0,17.0,0.0,54.57,0.0,0.0,16.0,17.0,0.75,0.0,0.0,10.0,11.1111111111111,9.679012345679,0.0,239.10199546814,4.0
-InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,24.0,91.311,4.0,0.0,4.5228,4.0,112.0,12.0,0.0,22.0,1.0,45.56,0.0,0.0,24.0,16.84375,0.166666666666667,0.0,0.0,13.0,8.203125,4.30839002267574,17.0,274.217993736267,4.0
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,16.775,0.0,0.0,1.7875,1.0,24.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.2,4.0,0.0,3.0,1.63265306122449,5.33333333333333,0.0,116.468996047974,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,35.264,0.0,0.0,2.118,1.0,40.0,4.0,0.0,9.0,0.0,45.82,0.0,0.0,9.0,7.11111111111111,0.111111111111111,0.0,0.0,5.0,3.2396694214876,2.0,6.0,118.070997238159,2.0
-InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,16.0,63.4108,3.0,0.0,0.4931,4.0,78.0,7.0,0.0,16.0,0.0,77.3,1.0,4.0,16.0,14.0625,0.25,0.0,3.0,8.0,5.55765595463138,5.26446280991736,6.0,206.135994911194,3.0
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,9.0,33.3464,2.0,0.0,0.9871,1.0,42.0,4.0,0.0,9.0,1.0,113.7,0.0,2.0,9.0,7.11111111111111,0.111111111111111,0.0,2.0,5.0,2.72222222222222,1.70414201183432,5.0,142.118999481201,3.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,25.9672,4.0,0.0,-0.0621,1.0,34.0,4.0,0.0,8.0,1.0,41.9,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,108.055997848511,4.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,10.0,36.214,1.0,0.0,2.4328,0.0,46.0,3.0,0.0,9.0,1.0,13.14,0.0,0.0,10.0,5.76,0.0,0.0,0.0,4.0,2.31952662721893,0.996539792387543,10.0,112.086997032166,0.0
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,8.0,37.95,3.0,0.0,1.7898,5.0,32.0,5.0,0.0,9.0,0.0,32.67,0.0,0.0,8.0,9.0,0.625,0.0,0.0,6.0,6.125,4.5,0.0,116.078997612,3.0
-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%2C1-4H3,20.0,84.344,2.0,0.0,3.4094,4.0,94.0,11.0,0.0,19.0,0.0,6.48,0.0,0.0,20.0,15.39,0.2,0.0,0.0,12.0,7.1358024691358,4.5,12.0,232.200994491577,2.0
-InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,15.0,49.7922,4.0,0.0,1.0762,2.0,70.0,6.0,0.0,14.0,2.0,58.13,0.0,0.0,15.0,10.5155555555556,0.133333333333333,0.0,0.0,7.0,4.68,2.34319526627219,6.0,182.11799621582,4.0
-InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,17.0,59.4188,5.0,0.0,3.0523,3.0,80.0,9.0,0.0,16.0,2.0,132.68,1.0,1.0,17.0,12.4567474048443,0.176470588235294,0.0,1.0,10.0,5.55765595463138,3.02972651605232,10.0,234.171997070312,5.0
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,3.0,17.729,1.0,0.0,0.8291,1.0,10.0,2.0,0.0,4.0,0.0,9.23,0.0,0.0,3.0,4.0,0.333333333333333,1.0,0.0,3.0,3.0,4.0,0.0,75.4739980697632,1.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,10.0,38.73,5.0,0.0,0.1478,5.0,44.0,5.0,0.0,11.0,0.0,66.81,0.0,0.0,10.0,11.0,0.5,0.0,0.0,6.0,5.625,6.4,0.0,148.076996803284,5.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,5.0,21.1875,2.0,0.0,-0.46,1.0,22.0,2.0,1.0,6.0,0.0,40.13,0.0,0.0,5.0,6.0,0.2,2.0,1.0,3.0,2.22222222222222,3.0,0.0,126.925996780396,1.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,13.0,46.56,2.0,0.0,2.3678,2.0,60.0,6.0,0.0,12.0,1.0,18.46,0.0,0.0,13.0,8.59171597633136,0.153846153846154,0.0,0.0,7.0,3.80622837370242,1.8595041322314,6.0,152.107995986938,2.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,10.0,41.8188,3.0,0.0,0.8596,1.0,46.0,5.0,0.0,10.0,0.0,61.27,0.0,2.0,10.0,8.1,0.1,0.0,0.0,6.0,3.40828402366864,1.99111111111111,6.0,128.089997291565,3.0
-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%2C16-17H2,18.0,74.5348,2.0,0.0,3.7486,2.0,86.0,9.0,0.0,17.0,0.0,52.04,0.0,2.0,18.0,13.4320987654321,0.111111111111111,2.0,0.0,10.0,5.76,3.48444444444444,12.0,255.062994003296,2.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,9.0,37.7645,5.0,0.0,1.2627,5.0,38.0,5.0,0.0,10.0,0.0,76.75,1.0,2.0,9.0,10.0,0.555555555555556,0.0,2.0,6.0,5.76,4.48,0.0,134.073997497559,5.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,10.0,42.1434,2.0,0.0,1.5858,1.0,46.0,5.0,0.0,10.0,0.0,35.25,0.0,1.0,10.0,8.1,0.1,0.0,0.0,6.0,3.40828402366864,1.99111111111111,6.0,126.093997001648,2.0
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,16.0,62.792,3.0,0.0,3.0605,5.0,76.0,9.0,0.0,16.0,0.0,35.53,0.0,0.0,16.0,14.0625,0.3125,1.0,0.0,10.0,6.07438016528926,4.42361111111111,6.0,227.581994056702,3.0
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,12.0,56.418,3.0,0.0,3.3502,9.0,48.0,9.0,0.0,13.0,0.0,32.67,0.0,0.0,12.0,13.0,0.75,0.0,0.0,10.0,10.0833333333333,8.33333333333333,0.0,164.122996330261,3.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,9.0,40.2768,2.0,0.0,1.5044,0.0,42.0,4.0,0.0,9.0,0.0,52.04,0.0,2.0,9.0,7.11111111111111,0.0,1.0,0.0,5.0,2.72222222222222,1.70414201183432,6.0,135.532997131348,2.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,9.0,34.5086,2.0,0.0,1.4062,0.0,42.0,4.0,0.0,9.0,0.0,40.46,0.0,2.0,9.0,7.11111111111111,0.0,0.0,2.0,5.0,2.72222222222222,1.70414201183432,6.0,116.074996948242,2.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,5.0,21.6245,3.0,0.0,0.9366,2.0,20.0,3.0,0.0,6.0,0.0,69.67,0.0,0.0,5.0,6.0,0.4,0.0,0.0,4.0,3.2,3.0,0.0,102.992999076843,3.0
-InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,19.0,66.3554,3.0,0.0,2.0479,1.0,92.0,8.0,0.0,17.0,2.0,57.46,0.0,2.0,19.0,12.0554016620499,0.0526315789473684,0.0,2.0,9.0,4.93827160493827,2.29072315558802,16.0,212.17099571228,2.0
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,8.0,34.6508,4.0,0.0,0.1481,5.0,32.0,5.0,0.0,9.0,0.0,52.9,1.0,1.0,8.0,9.0,0.625,0.0,1.0,6.0,6.125,4.5,0.0,120.066997528076,4.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,4.0,15.414,1.0,0.0,0.4051,0.0,18.0,1.0,0.0,4.0,1.0,12.53,0.0,0.0,4.0,2.25,0.0,0.0,0.0,2.0,0.48,0.16,0.0,52.0319986343384,1.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,11.0,42.283,5.0,0.0,-2.4155,6.0,48.0,7.0,0.0,12.0,0.0,103.57,2.0,3.0,11.0,12.0,0.545454545454545,0.0,2.0,8.0,6.50887573964497,6.25,0.0,164.075996398926,5.0
-InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,15.0,56.8558,5.0,0.0,1.5084,6.0,66.0,9.0,0.0,15.0,1.0,65.79,1.0,1.0,15.0,13.0666666666667,0.4,0.0,1.0,10.0,7.30246913580247,5.04,6.0,194.128995895386,5.0
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,25.3616,4.0,0.0,-0.1122,0.0,36.0,3.0,0.0,8.0,1.0,66.24,0.0,2.0,8.0,6.125,0.0,0.0,2.0,4.0,2.52,1.8,6.0,108.055997848511,4.0
-InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,18.0,56.3272,5.0,0.0,1.0365,3.0,86.0,9.0,0.0,17.0,2.0,107.15,1.0,1.0,18.0,13.4320987654321,0.166666666666667,0.0,1.0,10.0,5.76,3.48444444444444,5.0,228.122995376587,6.0
-InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,22.0,90.2287,1.0,0.0,2.7778,8.0,98.0,11.0,0.0,21.0,0.0,13.67,0.0,1.0,22.0,17.3553719008264,0.363636363636364,1.0,1.0,12.0,9.9039780521262,6.328125,12.0,281.656992912292,1.0
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,15.0,57.06,2.0,0.0,4.102,2.0,66.0,8.0,0.0,14.0,0.0,24.72,0.0,0.0,15.0,10.5155555555556,0.133333333333333,0.0,0.0,9.0,5.77777777777778,3.59183673469388,12.0,172.14599609375,2.0
-InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,19.0,81.938,0.0,0.0,7.274,1.0,94.0,8.0,0.0,18.0,0.0,0.0,0.0,0.0,19.0,14.409972299169,0.0526315789473684,6.0,0.0,9.0,5.55102040816327,2.65927977839335,12.0,356.849990844727,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.0,30.58,0.0,0.0,2.0202,2.0,18.0,4.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.4,2.0,0.0,5.0,5.0,5.33333333333333,0.0,118.949996948242,0.0
-InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,18.0,65.4841,1.0,0.0,2.7455,0.0,90.0,6.0,0.0,16.0,2.0,55.43,0.0,3.0,18.0,11.1111111111111,0.0,0.0,3.0,7.0,4.03292181069959,1.67521367521368,15.0,198.163995742798,1.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,9.0,27.0582,3.0,0.0,-1.8906,0.0,42.0,3.0,0.0,9.0,1.0,118.92,0.0,6.0,9.0,7.11111111111111,0.0,0.0,6.0,4.0,2.72222222222222,2.0,6.0,120.074998855591,3.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,2.0,19.124,0.0,0.0,1.5248,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,1.0,0.0,2.0,2.0,0.0,0.0,103.925998687744,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,16.05,0.0,0.0,1.3687,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,1.0,0.0,2.0,2.0,0.0,0.0,59.4749984741211,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,26.442,0.0,0.0,1.6866,0.0,24.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,6.0,4.16666666666667,0.0,0.0,0.0,3.0,2.22222222222222,1.33333333333333,6.0,72.0659980773926,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,7.0,24.74,2.0,0.0,0.5694,0.0,36.0,2.0,0.0,7.0,1.0,26.3,0.0,0.0,7.0,5.14285714285714,0.0,0.0,0.0,3.0,1.2396694214876,0.666666666666667,0.0,92.0529975891113,2.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,9.0,36.1346,5.0,0.0,-0.6571,5.0,38.0,5.0,0.0,10.0,0.0,73.13,2.0,2.0,9.0,10.0,0.555555555555556,0.0,2.0,6.0,5.76,5.53086419753086,0.0,136.065997123718,5.0
-InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,27.0,96.988,4.0,0.0,3.8845,1.0,138.0,9.0,0.0,24.0,2.0,40.46,0.0,0.0,27.0,17.4156378600823,0.037037037037037,0.0,0.0,10.0,6.31065759637188,2.82333333333333,16.0,302.223992347717,3.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,16.0295,2.0,0.0,0.5416,0.0,12.0,1.0,0.0,4.0,0.0,44.08,1.0,2.0,3.0,4.0,0.0,0.0,2.0,2.0,1.33333333333333,0.0,0.0,54.0279989242554,2.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,56.502,0.0,0.0,5.607,0.0,60.0,4.0,0.0,12.0,0.0,0.0,0.0,0.0,12.0,10.0833333333333,0.0,6.0,0.0,5.0,3.39506172839506,1.5625,6.0,284.783992767334,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,36.462,0.0,0.0,2.9934,0.0,36.0,4.0,0.0,8.0,0.0,0.0,0.0,0.0,8.0,6.125,0.0,2.0,0.0,5.0,2.52,1.8,6.0,142.971996307373,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,5.0,11.458,0.0,0.0,1.991,0.0,22.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.0,4.0,0.0,3.0,2.22222222222222,3.0,0.0,100.013996124268,0.0
-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%2C1-6H3,24.0,102.759,2.0,0.0,6.0811,7.0,112.0,14.0,0.0,24.0,0.0,26.3,0.0,0.0,24.0,22.0416666666667,0.291666666666667,0.0,0.0,15.0,10.87109375,8.79238754325259,0.0,296.239992141724,2.0
-InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,21.0,83.6096,2.0,0.0,4.8286,4.0,98.0,10.0,0.0,20.0,0.0,40.46,0.0,2.0,21.0,16.3718820861678,0.19047619047619,0.0,2.0,11.0,7.85204081632653,4.25,12.0,248.195993423462,2.0
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,11.0,40.4718,3.0,0.0,1.1582,1.0,54.0,4.0,0.0,11.0,1.0,46.53,1.0,1.0,11.0,9.09090909090909,0.0909090909090909,3.0,1.0,5.0,3.1640625,1.6,0.0,214.410994529724,3.0
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,12.0,44.3305,4.0,0.0,1.44,3.0,54.0,6.0,0.0,12.0,0.0,49.74,0.0,0.0,12.0,10.0833333333333,0.25,0.0,0.0,7.0,4.88888888888889,2.77777777777778,6.0,156.099996566772,4.0
-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%2C1-2H3,17.0,70.1768,2.0,0.0,3.1348,1.0,82.0,8.0,0.0,16.0,0.0,52.04,0.0,2.0,17.0,12.4567474048443,0.0588235294117647,0.0,0.0,9.0,5.10416666666667,2.83111111111111,12.0,196.167995452881,2.0
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,17.0,58.03,3.0,0.0,2.7848,2.0,82.0,7.0,0.0,16.0,2.0,84.74,0.0,0.0,17.0,12.4567474048443,0.117647058823529,0.0,0.0,8.0,5.10416666666667,3.02972651605232,11.0,210.127995491028,4.0
-InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,30.0,104.7925,7.0,0.0,1.1109,10.0,150.0,13.0,0.0,29.0,2.0,106.73,2.0,3.0,30.0,25.2622222222222,0.333333333333333,0.0,3.0,14.0,10.08,5.25777777777778,0.0,378.230990409851,7.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,11.0,62.97,3.0,0.0,3.0988,6.0,48.0,6.0,0.0,12.0,0.0,60.63,0.0,0.0,11.0,12.0,0.545454545454545,1.0,0.0,7.0,6.50887573964497,5.32544378698225,0.0,209.681999206543,3.0
-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%2C1H3,15.0,56.2265,5.0,0.0,1.6577,6.0,66.0,9.0,0.0,15.0,1.0,62.63,0.0,0.0,15.0,13.0666666666667,0.4,0.0,0.0,10.0,7.30246913580247,5.04,6.0,194.128995895386,5.0
-InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,25.0,75.8811,6.0,0.0,1.2879,5.0,118.0,13.0,0.0,23.0,3.0,114.53,0.0,1.0,25.0,17.8112,0.2,0.0,1.0,14.0,8.39273356401384,4.98866213151927,5.0,308.164993286133,7.0
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,36.533,0.0,0.0,2.3296,1.0,34.0,4.0,0.0,8.0,0.0,0.0,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,6.0,96.0879974365234,0.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,7.0,40.6387,3.0,0.0,0.9016,3.0,28.0,5.0,0.0,8.0,0.0,63.19,0.0,2.0,7.0,8.0,0.428571428571429,0.0,2.0,6.0,5.14285714285714,5.0,0.0,120.135999679565,3.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,7.0,28.5305,5.0,0.0,0.4825,3.0,30.0,3.0,0.0,8.0,0.0,76.75,1.0,2.0,7.0,8.0,0.428571428571429,0.0,2.0,4.0,3.9375,2.8125,0.0,110.051998138428,5.0
-InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,22.0,78.3442,4.0,0.0,3.2366,3.0,106.0,9.0,0.0,20.0,2.0,87.08,0.0,1.0,22.0,14.9173553719008,0.136363636363636,0.0,1.0,10.0,6.40582726326743,3.12244897959184,16.0,274.239995956421,4.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,7.0,30.1278,4.0,0.0,-0.018,4.0,28.0,5.0,0.0,8.0,0.0,52.9,1.0,1.0,7.0,8.0,0.571428571428571,0.0,1.0,6.0,5.14285714285714,5.0,0.0,108.055997848511,4.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,12.0,41.7967,5.0,0.0,0.6574,3.0,56.0,5.0,0.0,12.0,1.0,57.81,0.0,0.0,12.0,10.0833333333333,0.25,0.0,0.0,6.0,4.296875,2.25,0.0,181.042997360229,5.0
-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%29,18.0,63.3815,6.0,0.0,2.7477,4.0,84.0,10.0,0.0,17.0,2.0,144.71,1.0,2.0,18.0,13.4320987654321,0.222222222222222,0.0,2.0,11.0,6.25,3.48444444444444,10.0,248.178997039795,6.0
-InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,13.0,51.5892,4.0,0.0,1.99,4.0,58.0,8.0,0.0,13.0,0.0,65.34,1.0,3.0,13.0,11.0769230769231,0.307692307692308,0.0,3.0,9.0,5.671875,4.1522491349481,6.0,168.110996246338,4.0
-InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,36.0,117.4836,6.0,0.0,3.1069,5.0,188.0,14.0,0.0,32.0,1.0,93.06,2.0,2.0,36.0,23.7283950617284,0.138888888888889,0.0,2.0,15.0,8.29369797859691,3.22222222222222,0.0,408.279989242554,6.0
-InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,25.0,88.0655,3.0,0.0,3.0621,4.0,122.0,11.0,1.0,23.0,0.0,49.36,0.0,0.0,25.0,17.8112,0.16,0.0,1.0,12.0,7.48611111111111,4.15879017013232,12.0,288.216992378235,2.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,65.8318,3.0,0.0,3.0022,2.0,74.0,9.0,0.0,15.0,0.0,77.34,0.0,2.0,16.0,11.484375,0.125,0.0,0.0,10.0,5.36507936507936,3.5,12.0,204.212997436523,3.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,14.0,47.7218,3.0,0.0,1.6347,2.0,66.0,6.0,0.0,13.0,1.0,38.69,1.0,1.0,14.0,9.55102040816327,0.142857142857143,0.0,1.0,7.0,4.02216066481994,1.92,6.0,168.106995582581,3.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,24.237,1.0,0.0,1.0816,0.0,24.0,2.0,0.0,6.0,1.0,12.89,0.0,0.0,6.0,4.16666666666667,0.0,0.0,0.0,3.0,2.22222222222222,1.33333333333333,6.0,74.0619983673096,1.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,10.0,40.001,0.0,0.0,2.4264,1.0,46.0,4.0,0.0,10.0,0.0,45.82,0.0,0.0,10.0,8.1,0.1,0.0,0.0,5.0,3.40828402366864,1.99111111111111,6.0,130.081996917725,2.0
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,3.0,30.569,0.0,0.0,2.4547,0.0,12.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,2.0,1.33333333333333,0.0,0.0,251.722997665405,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,7.0,24.4,3.0,2.0,0.8173,0.0,34.0,2.0,0.0,7.0,1.0,51.75,0.0,0.0,7.0,5.14285714285714,0.0,0.0,0.0,3.0,1.5,1.18518518518519,0.0,116.096999168396,3.0
-InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,13.0,44.4991,4.0,0.0,-0.1391,2.0,60.0,7.0,1.0,13.0,0.0,80.59,0.0,2.0,13.0,11.0769230769231,0.153846153846154,0.0,3.0,8.0,5.0242214532872,3.7037037037037,6.0,172.094995498657,3.0
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,11.0,42.5964,3.0,2.0,1.7232,1.0,54.0,4.0,0.0,11.0,0.0,68.54,0.0,1.0,11.0,9.09090909090909,0.0909090909090909,0.0,0.0,5.0,3.1640625,2.21453287197232,6.0,162.148998260498,3.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,16.0,61.6217,2.0,0.0,3.8281,3.0,72.0,9.0,0.0,15.0,0.0,41.46,0.0,1.0,16.0,11.484375,0.1875,0.0,1.0,10.0,5.915,3.5,12.0,188.144995689392,3.0
-InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,14.0,52.4958,7.0,0.0,0.4721,3.0,66.0,6.0,0.0,14.0,1.0,83.08,1.0,1.0,14.0,12.0714285714286,0.214285714285714,0.0,1.0,7.0,5.18559556786704,2.5344,5.0,186.109996795654,6.0
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.0,27.588,0.0,0.0,1.7762,1.0,10.0,2.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.333333333333333,2.0,0.0,3.0,3.0,4.0,0.0,183.829998016357,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.0,31.081,0.0,0.0,2.0714,2.0,20.0,3.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.4,3.0,0.0,4.0,3.2,3.0,0.0,142.391996383667,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,12.0,41.677,2.0,0.0,1.4642,3.0,54.0,6.0,0.0,11.0,1.0,21.76,0.0,0.0,12.0,7.63888888888889,0.25,0.0,0.0,7.0,3.6,1.97530864197531,6.0,140.096996307373,2.0
-InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,11.0,44.9438,4.0,0.0,1.4234,2.0,50.0,5.0,0.0,11.0,1.0,84.81,0.0,2.0,11.0,9.09090909090909,0.181818181818182,0.0,2.0,6.0,4.13265306122449,2.84444444444444,6.0,160.156998634338,4.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,42.1434,2.0,0.0,1.5858,1.0,46.0,5.0,0.0,10.0,0.0,35.25,0.0,1.0,10.0,8.1,0.1,0.0,0.0,6.0,3.40828402366864,1.99111111111111,6.0,126.093997001648,2.0
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,11.0,42.8164,5.0,0.0,0.6191,6.0,48.0,6.0,0.0,12.0,0.0,114.37,0.0,2.0,11.0,12.0,0.545454545454545,0.0,2.0,7.0,6.50887573964497,5.32544378698225,0.0,166.0759973526,7.0
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,8.0,33.1475,5.0,0.0,0.8726,4.0,34.0,4.0,0.0,9.0,0.0,76.75,1.0,2.0,8.0,9.0,0.5,0.0,2.0,5.0,4.83950617283951,3.55555555555556,0.0,122.062997817993,5.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,15.0,55.747,3.0,0.0,1.4844,1.0,72.0,6.0,0.0,14.0,1.0,26.93,0.0,0.0,15.0,10.5155555555556,0.0666666666666667,0.0,0.0,7.0,4.24489795918367,2.02040816326531,11.0,176.133996009827,1.0
-InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,25.0,97.4773,6.0,0.0,2.9532,6.0,116.0,13.0,0.0,24.0,1.0,119.16,2.0,3.0,25.0,20.3136,0.24,1.0,3.0,14.0,10.2222222222222,6.68244575936884,12.0,347.721994400024,6.0
-InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,21.0,77.0847,3.0,0.0,3.0987,2.0,98.0,9.0,0.0,19.0,0.0,41.46,0.0,1.0,21.0,13.9591836734694,0.0952380952380952,0.0,1.0,10.0,6.63520408163265,3.36596055514974,12.0,236.188994407654,3.0
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,9.0,37.0758,1.0,0.0,1.7399,1.0,40.0,4.0,0.0,9.0,0.0,20.23,1.0,1.0,9.0,7.11111111111111,0.111111111111111,0.0,1.0,5.0,3.2396694214876,2.0,6.0,112.086997032166,1.0
-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,27.0,79.0695,6.0,0.0,2.2765,1.0,138.0,8.0,0.0,23.0,3.0,74.97,0.0,0.0,27.0,15.2702331961591,0.037037037037037,0.0,0.0,9.0,5.5,2.08284023668639,11.0,300.180992126465,5.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,24.421,0.0,0.0,2.1425,0.0,12.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,2.0,1.33333333333333,0.0,0.0,162.820997238159,0.0
-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%29,17.0,51.1718,4.0,0.0,0.3882,2.0,82.0,7.0,0.0,16.0,2.0,151.13,0.0,4.0,17.0,12.4567474048443,0.117647058823529,0.0,4.0,8.0,5.10416666666667,3.02972651605232,11.0,216.115996360779,5.0
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,6.0,27.5485,3.0,0.0,1.1021,2.0,28.0,3.0,0.0,7.0,0.0,45.34,0.0,0.0,6.0,7.0,0.333333333333333,0.0,0.0,4.0,2.34375,2.66666666666667,0.0,115.003998756409,3.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,21.347,0.0,0.0,1.9864,0.0,12.0,1.0,0.0,4.0,0.0,0.0,0.0,0.0,3.0,4.0,0.0,3.0,0.0,2.0,1.33333333333333,0.0,0.0,118.369997024536,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,13.0,61.035,3.0,0.0,3.7403,10.0,52.0,11.0,0.0,14.0,0.0,32.67,0.0,0.0,13.0,14.0,0.769230769230769,0.0,0.0,12.0,11.0769230769231,11.0,0.0,176.133996009827,3.0
-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%29,27.0,77.0717,8.0,0.0,-0.7562,4.0,142.0,8.0,0.0,24.0,3.0,142.55,1.0,4.0,27.0,17.4156378600823,0.148148148148148,0.0,2.0,9.0,5.75,2.07428571428571,0.0,316.187993049622,8.0
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,8.0,32.4732,4.0,0.0,0.6545,1.0,34.0,4.0,0.0,8.0,1.0,57.97,0.0,0.0,8.0,6.125,0.125,0.0,0.0,5.0,3.11111111111111,1.8,0.0,124.123999595642,4.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,57.846,0.0,0.0,3.6444,0.0,60.0,4.0,0.0,12.0,0.0,0.0,0.0,0.0,12.0,10.0833333333333,0.0,6.0,0.0,5.0,3.39506172839506,1.5625,0.0,284.783992767334,0.0
-InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,65.0,208.9188,22.0,8.0,5.7676,11.0,334.0,26.0,4.0,60.0,0.0,415.74,0.0,4.0,65.0,49.4343195266272,0.169230769230769,0.0,6.0,27.0,19.076893502499,11.0048209366391,24.0,876.667987823486,18.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,23.3247,1.0,0.0,0.7181,0.0,26.0,2.0,0.0,6.0,1.0,28.68,0.0,1.0,6.0,4.16666666666667,0.0,0.0,1.0,3.0,1.63265306122449,0.979591836734694,5.0,76.0579986572266,1.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,6.0,28.716,3.0,0.0,1.0096,3.0,24.0,3.0,0.0,7.0,0.0,32.67,0.0,0.0,6.0,7.0,0.5,0.0,0.0,4.0,4.16666666666667,2.66666666666667,0.0,92.0569982528687,3.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.0,30.438,0.0,0.0,3.0682,0.0,22.0,2.0,0.0,6.0,0.0,0.0,0.0,0.0,5.0,6.0,0.0,4.0,0.0,3.0,2.22222222222222,3.0,0.0,165.833995819092,0.0
-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%29,59.0,197.6645,14.0,6.0,9.9246,10.0,296.0,28.0,2.0,54.0,0.0,249.09,0.0,1.0,59.0,43.575409365125,0.169491525423729,0.0,3.0,29.0,18.092665067542,10.9936224489796,30.0,756.625988006592,12.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,12.0,41.265,4.0,0.0,1.047,2.0,56.0,5.0,0.0,12.0,1.0,44.76,0.0,0.0,12.0,10.0833333333333,0.166666666666667,0.0,0.0,6.0,4.296875,3.515625,0.0,160.083995819092,4.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,40.3284,1.0,0.0,1.8856,0.0,42.0,4.0,0.0,9.0,0.0,26.02,0.0,1.0,9.0,7.11111111111111,0.0,0.0,0.0,5.0,2.72222222222222,1.70414201183432,6.0,110.094997406006,1.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,10.0,37.5464,6.0,0.0,-1.6847,6.0,42.0,6.0,0.0,11.0,0.0,93.36,3.0,3.0,10.0,11.0,0.6,0.0,3.0,7.0,6.69421487603306,5.28925619834711,0.0,152.06499671936,6.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,22.525,1.0,0.0,1.3956,2.0,14.0,3.0,0.0,5.0,0.0,9.23,0.0,0.0,4.0,5.0,0.5,2.0,0.0,4.0,4.0,4.0,0.0,110.926997184753,1.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,10.0,40.1916,6.0,0.0,-0.104,5.0,42.0,6.0,0.0,11.0,0.0,85.49,2.0,2.0,10.0,11.0,0.5,0.0,2.0,7.0,6.69421487603306,4.44444444444444,0.0,150.072997093201,6.0
-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%2922,24.0,129.958,1.0,0.0,11.1039,2.0,122.0,9.0,0.0,23.0,0.0,9.23,0.0,0.0,24.0,19.3263888888889,0.0833333333333333,10.0,0.0,10.0,7.08692476260044,3.25443786982249,12.0,959.17098903656,1.0
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,9.0,36.2982,4.0,0.0,-1.7748,6.0,36.0,7.0,0.0,10.0,0.0,83.34,1.0,2.0,9.0,10.0,0.666666666666667,0.0,1.0,8.0,7.11111111111111,7.0,0.0,136.065997123718,4.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,42.4985,4.0,0.0,2.6804,4.0,46.0,5.0,0.0,11.0,0.0,54.57,0.0,0.0,10.0,11.0,0.4,2.0,0.0,6.0,4.79289940828402,4.44444444444444,0.0,213.919996261597,4.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,6.0,25.5108,4.0,0.0,-0.4081,3.0,24.0,4.0,0.0,7.0,0.0,52.9,1.0,1.0,6.0,7.0,0.5,0.0,1.0,5.0,4.16666666666667,3.84,0.0,96.0449981689453,4.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,25.713,0.0,0.0,1.9777,1.0,14.0,3.0,0.0,5.0,0.0,0.0,0.0,0.0,4.0,5.0,0.25,2.0,0.0,4.0,4.0,4.0,0.0,106.938997268677,0.0
-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%29,16.0,60.028,4.0,0.0,0.906599999999999,4.0,74.0,9.0,1.0,16.0,0.0,66.43,0.0,0.0,16.0,14.0625,0.25,1.0,1.0,10.0,6.66666666666667,4.42361111111111,6.0,276.020994186401,3.0
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,8.0,37.762,3.0,0.0,1.3418,5.0,32.0,5.0,0.0,9.0,0.0,32.67,0.0,0.0,8.0,9.0,0.625,0.0,0.0,6.0,6.125,4.5,0.0,116.078997612,3.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,7.0,30.1058,4.0,0.0,-0.0196,3.0,30.0,4.0,0.0,8.0,0.0,52.9,1.0,1.0,7.0,8.0,0.428571428571429,0.0,1.0,5.0,3.9375,5.0,0.0,108.055997848511,4.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,10.0,27.5492,6.0,0.0,-0.1765,1.0,46.0,5.0,0.0,10.0,1.0,82.33,1.0,1.0,10.0,8.1,0.1,0.0,1.0,6.0,3.40828402366864,1.99111111111111,0.0,138.061997413635,6.0
-InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,13.0,54.1577,3.0,0.0,2.4335,3.0,60.0,7.0,0.0,13.0,0.0,32.34,0.0,1.0,13.0,11.0769230769231,0.230769230769231,1.0,1.0,8.0,5.0242214532872,3.7037037037037,6.0,187.564995765686,3.0
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,16.573,0.0,0.0,1.4215,0.0,6.0,1.0,0.0,3.0,0.0,0.0,0.0,0.0,2.0,3.0,0.0,2.0,0.0,2.0,2.0,0.0,0.0,82.9169979095459,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,16.0,47.946,3.0,0.0,3.6548,9.0,76.0,9.0,0.0,17.0,0.0,32.67,0.0,0.0,16.0,17.0,0.5625,6.0,0.0,10.0,7.43801652892562,12.25,0.0,254.088992118835,3.0
-InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,23.0,80.545,6.0,0.0,3.3054,5.0,106.0,12.0,0.0,22.0,0.0,77.32,0.0,0.0,23.0,18.3402646502836,0.217391304347826,0.0,0.0,13.0,9.33333333333333,4.75,12.0,284.18599319458,6.0
-InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,18.0,50.5509,9.0,0.0,-2.9253,2.0,88.0,8.0,0.0,17.0,2.0,144.71,3.0,5.0,18.0,13.4320987654321,0.111111111111111,0.0,5.0,9.0,5.32544378698225,2.56,6.0,232.110995292664,8.0
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,11.0,40.5781,3.0,0.0,0.7822,1.0,52.0,5.0,0.0,11.0,1.0,37.11,0.0,1.0,11.0,9.09090909090909,0.0909090909090909,0.0,1.0,6.0,3.6,1.97530864197531,0.0,142.096997261047,3.0
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,6.0,28.915,0.0,0.0,1.5848,2.0,26.0,3.0,0.0,7.0,0.0,45.82,0.0,0.0,6.0,7.0,0.333333333333333,0.0,0.0,4.0,3.06122448979592,2.66666666666667,0.0,94.0489978790283,2.0
-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%2C1H3,25.0,84.4714,4.0,0.0,3.9178,5.0,118.0,9.0,0.0,23.0,1.0,40.62,0.0,0.0,25.0,17.8112,0.2,0.0,0.0,10.0,8.39273356401384,3.81944444444444,12.0,288.220993041992,4.0
-InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,27.0,87.9531,4.0,0.0,3.5601,2.0,134.0,9.0,0.0,24.0,1.0,66.76,0.0,2.0,27.0,17.4156378600823,0.0740740740740741,0.0,2.0,10.0,6.9575,3.02140309155767,18.0,304.215991973877,4.0
-InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,18.0,65.9477,5.0,0.0,2.723,4.0,86.0,9.0,0.0,17.0,2.0,115.36,0.0,1.0,18.0,13.4320987654321,0.222222222222222,0.0,1.0,10.0,5.76,3.48444444444444,10.0,244.190997123718,5.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,6.0,20.171,2.0,0.0,0.3218,0.0,28.0,3.0,0.0,6.0,1.0,26.3,0.0,0.0,6.0,4.16666666666667,0.0,0.0,0.0,4.0,1.25,0.75,0.0,80.0419979095459,2.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,9.0,38.246,4.0,0.0,0.7448,5.0,38.0,5.0,0.0,10.0,0.0,49.74,0.0,0.0,9.0,10.0,0.555555555555556,0.0,0.0,6.0,5.76,5.53086419753086,0.0,132.077997207642,4.0
-InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,19.0,64.4645,4.0,0.0,3.3799,4.0,90.0,8.0,0.0,18.0,2.0,116.18,1.0,2.0,19.0,14.409972299169,0.210526315789474,0.0,2.0,9.0,6.43786982248521,3.75,10.0,240.129994392395,4.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,14.0,54.4218,4.0,0.0,1.7217,4.0,64.0,7.0,0.0,14.0,0.0,52.9,1.0,1.0,14.0,12.0714285714286,0.285714285714286,0.0,1.0,8.0,5.77777777777778,3.27272727272727,6.0,180.121995925903,4.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,48.823,0.0,0.0,2.8578,2.0,62.0,5.0,0.0,13.0,0.0,91.64,0.0,0.0,13.0,11.0769230769231,0.153846153846154,0.0,0.0,6.0,4.48148148148148,2.47933884297521,6.0,176.086996078491,4.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,7.0,30.8544,1.0,0.0,1.2688,0.0,30.0,3.0,0.0,7.0,0.0,26.02,0.0,1.0,7.0,5.14285714285714,0.0,0.0,0.0,4.0,2.34375,1.5,6.0,86.072998046875,1.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,12.0,46.2284,2.0,0.0,1.7088,2.0,56.0,6.0,0.0,12.0,0.0,81.07,0.0,1.0,12.0,10.0833333333333,0.166666666666667,0.0,0.0,7.0,4.296875,2.49307479224377,6.0,160.087996482849,4.0
-InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,18.0,56.912,4.0,0.0,1.2418,6.0,84.0,9.0,0.0,16.0,2.0,43.52,0.0,0.0,18.0,11.1111111111111,0.333333333333333,0.0,0.0,10.0,5.10416666666667,2.83111111111111,6.0,208.127994537354,4.0
-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%29,14.0,55.1635,5.0,0.0,1.9203,4.0,64.0,8.0,0.0,14.0,1.0,131.57,1.0,2.0,14.0,12.0714285714286,0.285714285714286,0.0,2.0,9.0,5.77777777777778,3.96,5.0,208.157998085022,6.0
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,13.0,57.6225,4.0,0.0,2.8607,9.0,56.0,7.0,0.0,14.0,0.0,54.57,0.0,0.0,13.0,14.0,0.692307692307692,3.0,0.0,8.0,8.32,7.04,0.0,273.394994735718,4.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,3.0,10.819,1.0,0.0,0.0166,0.0,12.0,0.0,0.0,3.0,1.0,12.53,0.0,0.0,3.0,1.33333333333333,0.0,0.0,0.0,1.0,0.222222222222222,0.0,0.0,40.0209989547729,1.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,5.0,30.09,2.0,0.0,1.2752,2.0,18.0,4.0,0.0,6.0,0.0,44.45,0.0,0.0,5.0,6.0,0.4,0.0,0.0,5.0,5.0,5.33333333333333,0.0,94.1180000305176,2.0
-InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,32.0,111.5428,3.0,2.0,6.0215,7.0,156.0,14.0,1.0,30.0,0.0,181.28,0.0,2.0,32.0,24.638671875,0.21875,0.0,3.0,15.0,10.7448015122873,6.75,18.0,416.285992622375,8.0
\ No newline at end of file
+SMILES,AliphaticOHGroups,NumberOfBonds,NumberOfHal,LogP,FractionRotatableBonds,TopologicalDiameter,AromaticBonds,SO2Groups,HBD1,KierShape1,MolecularWeight,ZagrebIndex1,HBD2,MolarRefractivity,KierShape2,PolarSurfaceArea,AcidicGroups,KierShape3,HBA1,HeavyBonds,HBA2,GraphShapeCoefficient,NumberOfAtoms,RotatableBonds,HeteroCycles
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,11.0,0.0,2.8398,0.0,5.0,11.0,0.0,0.0,6.69421487603306,120.109996795654,50.0,0.0,43.948,2.93877551020408,0.0,0.0,1.38271604938272,0.0,11.0,0.0,4.0,10.0,0.0,0.0
+InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,1.0,18.0,0.0,3.4424,0.166666666666667,10.0,10.0,0.0,1.0,13.4320987654321,246.182996749878,86.0,1.0,64.0358,5.76,132.68,0.0,3.48444444444444,5.0,18.0,5.0,9.0,17.0,3.0,2.0
+InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.0,21.0,0.0,0.2002,0.238095238095238,13.0,10.0,0.0,2.0,16.3718820861678,266.1519947052,98.0,2.0,72.6864,7.85204081632653,117.58,0.0,5.37890625,4.0,21.0,4.0,12.0,20.0,5.0,2.0
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,18.0,5.0,6.6206,0.0555555555555556,8.0,12.0,0.0,0.0,13.4320987654321,321.396991729736,88.0,0.0,76.928,5.32544378698225,0.0,0.0,2.56,0.0,18.0,0.0,7.0,17.0,1.0,0.0
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,1.0,5.0,0.0,-0.6225,0.2,3.0,0.0,0.0,1.0,3.2,68.0309982299805,22.0,1.0,16.8258,1.0,32.76,0.0,0.326530612244898,2.0,5.0,2.0,2.0,5.0,1.0,1.0
+InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.0,18.0,0.0,1.2522,0.111111111111111,8.0,6.0,0.0,2.0,13.4320987654321,220.142994880676,88.0,2.0,58.317,5.32544378698225,82.25,0.0,2.29072315558802,5.0,18.0,5.0,7.0,17.0,2.0,1.0
+InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,1.0,19.0,0.0,2.2374,0.210526315789474,11.0,10.0,0.0,1.0,14.409972299169,244.121994972229,90.0,1.0,60.2638,6.43786982248521,130.47,0.0,3.99583766909469,6.0,19.0,6.0,10.0,18.0,4.0,2.0
+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%29,2.0,13.0,0.0,0.7106,0.153846153846154,6.0,0.0,0.0,2.0,11.0769230769231,172.098996162415,64.0,2.0,42.921,4.02216066481994,82.25,0.0,1.77514792899408,5.0,13.0,5.0,5.0,13.0,2.0,1.0
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,8.0,0.0,0.0539,0.125,5.0,0.0,0.0,1.0,6.125,106.063998222351,34.0,0.0,26.4268,3.11111111111111,49.28,0.0,1.8,3.0,8.0,3.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,9.0,1.0,1.5044,0.0,5.0,6.0,0.0,2.0,7.11111111111111,135.532997131348,42.0,0.0,40.2768,2.72222222222222,52.04,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,12.0,0.0,1.8423,0.333333333333333,8.0,6.0,0.0,0.0,10.0833333333333,152.111996650696,52.0,0.0,48.571,5.61224489795918,32.67,0.0,4.0,3.0,12.0,3.0,7.0,12.0,4.0,0.0
+InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,19.0,4.0,3.4588,0.157894736842105,8.0,0.0,0.0,0.0,14.409972299169,339.993993759155,96.0,0.0,72.5092,5.17479191438763,62.68,0.0,2.65927977839335,4.0,19.0,4.0,7.0,18.0,3.0,1.0
+InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.0,22.0,0.0,0.790800000000001,0.0,7.0,12.0,0.0,4.0,14.9173553719008,256.17999458313,112.0,0.0,77.3986,5.32525951557093,138.22,0.0,2.2032,6.0,22.0,6.0,6.0,20.0,0.0,0.0
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.0,10.0,1.0,0.5437,0.2,6.0,0.0,0.0,1.0,8.1,246.966996192932,46.0,1.0,45.1808,3.40828402366864,38.69,0.0,1.99111111111111,3.0,10.0,3.0,5.0,10.0,2.0,1.0
+InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.0,20.0,0.0,3.1085,0.1,9.0,12.0,0.0,0.0,13.005,226.169994354248,98.0,1.0,71.211,5.17479191438763,43.37,1.0,2.4,2.0,20.0,3.0,8.0,18.0,2.0,0.0
+InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0,28.0,0.0,6.43300000000001,0.571428571428571,17.0,6.0,0.0,0.0,26.0357142857143,352.259990692139,124.0,0.0,113.619,15.7889273356401,52.6,0.0,10.0535395597858,4.0,28.0,4.0,16.0,28.0,16.0,0.0
+InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.0,15.0,0.0,1.6779,0.133333333333333,9.0,11.0,0.0,3.0,10.5155555555556,196.193998336792,70.0,1.0,59.7725,4.68,105.2,0.0,2.5344,4.0,15.0,5.0,8.0,14.0,2.0,1.0
+InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.0,26.0,0.0,3.7654,0.192307692307692,13.0,16.0,0.0,1.0,18.7810650887574,326.271994590759,126.0,1.0,93.1562,8.13148283418554,96.31,0.0,4.0656,5.0,26.0,5.0,12.0,24.0,5.0,2.0
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,2.0,2.0,1.1522,0.0,2.0,0.0,0.0,0.0,3.0,66.4619979858398,6.0,0.0,11.828,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+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%2C2H3,1.0,25.0,0.0,3.6126,0.0,11.0,6.0,0.0,2.0,15.5232,272.217992782593,130.0,2.0,86.5066,5.25,40.46,0.0,2.11111111111111,2.0,25.0,2.0,10.0,22.0,0.0,0.0
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,7.0,6.0,3.7268,0.142857142857143,3.0,0.0,0.0,0.0,8.0,236.739994049072,38.0,0.0,40.58,1.75,0.0,0.0,2.22222222222222,0.0,7.0,0.0,2.0,8.0,1.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,9.0,0.0,-0.8703,0.555555555555556,7.0,0.0,0.0,0.0,10.0,136.065997123718,38.0,1.0,33.3525,5.76,72.8,1.0,7.0,4.0,9.0,5.0,6.0,10.0,5.0,0.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,8.0,0.0,1.0978,0.0,4.0,6.0,0.0,2.0,6.125,104.063997268677,36.0,2.0,29.7716,2.52,40.46,0.0,1.48760330578512,2.0,8.0,2.0,3.0,8.0,0.0,0.0
+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%2C1-5H3,2.0,28.0,0.0,1.3419,0.321428571428571,13.0,0.0,0.0,3.0,23.280612244898,350.220991134644,138.0,3.0,98.5425,9.66686496133254,97.5,0.0,4.95074380165289,6.0,28.0,6.0,12.0,27.0,9.0,2.0
+InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.0,22.0,0.0,3.1572,0.136363636363636,8.0,12.0,0.0,0.0,14.9173553719008,250.191993713379,108.0,0.0,78.525,6.01171875,37.38,0.0,2.72,3.0,22.0,3.0,7.0,20.0,3.0,0.0
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,14.0,0.0,3.0592,0.0714285714285714,7.0,12.0,0.0,1.0,9.55102040816327,160.130995750427,64.0,1.0,53.5428,4.48148148148148,20.23,0.0,2.26843100189036,1.0,14.0,1.0,6.0,13.0,1.0,0.0
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,8.0,1.0,1.8204,0.125,5.0,6.0,0.0,0.0,6.125,121.525997161865,34.0,0.0,33.794,3.11111111111111,12.89,0.0,1.8,1.0,8.0,1.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,2.0,21.0,0.0,-0.8317,0.0952380952380952,9.0,10.0,0.0,5.0,13.9591836734694,270.208996772766,104.0,5.0,66.605,5.41311134235172,158.84,0.0,2.49215792320173,7.0,21.0,8.0,8.0,19.0,2.0,3.0
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,8.0,0.0,0.0579,0.125,4.0,0.0,0.0,0.0,6.125,112.043997764587,36.0,0.0,21.6292,2.52,58.97,0.0,1.25,5.0,8.0,5.0,3.0,8.0,1.0,1.0
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.0,0.0,0.9134,0.0,2.0,0.0,0.0,2.0,4.0,70.0960006713867,12.0,2.0,22.3867,1.33333333333333,62.65,0.0,0.0,2.0,3.0,2.0,1.0,4.0,0.0,0.0
+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%2C1-2H3,0.0,18.0,0.0,4.301,0.111111111111111,10.0,12.0,0.0,1.0,13.4320987654321,210.174995422363,84.0,0.0,70.9464,6.25,50.74,0.0,3.72889417360285,3.0,18.0,3.0,9.0,17.0,2.0,0.0
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,12.0,0.0,2.3165,0.666666666666667,9.0,0.0,0.0,0.0,13.0,172.098996162415,50.0,0.0,49.048,8.59171597633136,58.97,0.0,6.12244897959184,5.0,12.0,5.0,8.0,13.0,8.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,10.0,0.0,1.1992,0.2,6.0,6.0,0.0,0.0,8.1,130.085997581482,44.0,0.0,38.435,4.0,45.56,0.0,2.28571428571429,4.0,10.0,4.0,5.0,10.0,2.0,1.0
+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%2C1H3,1.0,27.0,0.0,2.1272,0.037037037037037,9.0,11.0,0.0,1.0,15.2702331961591,300.180992126465,138.0,1.0,79.6988,5.5,78.13,0.0,2.08284023668639,5.0,27.0,6.0,8.0,23.0,1.0,3.0
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,8.0,0.0,1.0978,0.0,5.0,6.0,0.0,2.0,6.125,104.063997268677,36.0,2.0,29.7716,2.52,40.46,0.0,1.8,2.0,8.0,2.0,4.0,8.0,0.0,0.0
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,17.0,0.0,1.6824,0.0588235294117647,9.0,12.0,0.0,4.0,12.4567474048443,200.159996032715,82.0,0.0,69.5276,5.10416666666667,104.08,0.0,2.83111111111111,4.0,17.0,4.0,8.0,16.0,1.0,0.0
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,4.0,0.0,0.1256,0.25,3.0,0.0,0.0,2.0,5.0,70.0269985198975,16.0,2.0,17.3645,2.25,53.31,0.0,4.0,3.0,4.0,3.0,2.0,5.0,1.0,0.0
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,8.0,0.0,1.0916,0.125,5.0,0.0,0.0,0.0,6.125,104.067997932434,34.0,0.0,28.9992,3.11111111111111,32.67,0.0,1.8,3.0,8.0,3.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,2.0,2.2128,0.357142857142857,7.0,0.0,0.0,1.0,12.0714285714286,245.968996047974,64.0,1.0,56.6374,5.77777777777778,51.38,0.0,3.27272727272727,4.0,14.0,4.0,6.0,14.0,5.0,1.0
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,1.0,9.0,0.0,-1.7875,0.444444444444444,5.0,0.0,0.0,2.0,10.0,142.049997329712,40.0,3.0,28.55,4.7603305785124,116.88,1.0,4.48,6.0,9.0,7.0,4.0,10.0,4.0,0.0
+InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,19.0,0.0,2.1676,0.0,7.0,12.0,0.0,1.0,12.0554016620499,216.150994300842,94.0,1.0,61.4138,4.59183673469388,54.37,0.0,1.86555621653778,3.0,19.0,3.0,6.0,17.0,0.0,0.0
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.0,7.0,0.0,0.7719,0.142857142857143,4.0,5.0,0.0,1.0,5.14285714285714,92.0529975891113,30.0,1.0,24.6308,2.34375,33.37,0.0,1.18518518518519,1.0,7.0,2.0,3.0,7.0,1.0,1.0
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,1.0,6.0,0.0,0.0924,0.333333333333333,4.0,0.0,0.0,2.0,7.0,98.0409984588623,26.0,2.0,23.9135,3.06122448979592,76.75,0.0,2.66666666666667,5.0,6.0,5.0,3.0,7.0,2.0,0.0
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.0,16.0,0.0,1.0205,0.1875,6.0,0.0,0.0,0.0,9.2421875,197.092997550964,86.0,0.0,49.4511,2.5679012345679,35.91,0.0,0.897959183673469,4.0,16.0,4.0,5.0,14.0,3.0,3.0
+InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,19.0,0.0,2.5352,0.157894736842105,9.0,12.0,0.0,2.0,14.409972299169,228.165994644165,90.0,0.0,73.8068,6.43786982248521,70.5,0.0,3.32179930795848,4.0,19.0,4.0,8.0,18.0,3.0,0.0
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.0,0.0,1.4313,0.2,3.0,0.0,0.0,0.0,6.0,76.0539979934692,24.0,0.0,26.762,1.63265306122449,9.23,0.0,5.33333333333333,1.0,5.0,1.0,2.0,6.0,1.0,0.0
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,3.0,0.0,1.5824,0.0,2.0,0.0,0.0,0.0,4.0,48.0439987182617,12.0,0.0,20.488,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,1.0,4.0,0.0,0.0
+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%29,2.0,32.0,1.0,3.2934,0.25,14.0,16.0,0.0,2.0,24.638671875,385.264989852905,154.0,3.0,113.6921,11.2276543209877,85.52,1.0,6.29250891795482,3.0,32.0,5.0,13.0,30.0,8.0,1.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,2.0,10.0,0.0,-0.104,0.5,7.0,0.0,0.0,2.0,11.0,150.072997093201,42.0,2.0,40.1916,6.69421487603306,85.49,0.0,4.44444444444444,6.0,10.0,6.0,6.0,11.0,5.0,0.0
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,13.0,0.0,2.4323,0.307692307692308,8.0,6.0,0.0,0.0,11.0769230769231,164.118995666504,58.0,0.0,53.447,5.671875,18.46,0.0,3.0,2.0,13.0,2.0,7.0,13.0,4.0,0.0
+InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0,22.0,0.0,5.0154,0.0454545454545455,8.0,19.0,0.0,0.0,12.7190082644628,238.180994033813,110.0,0.0,78.968,4.77685950413223,45.82,0.0,1.9192003331945,2.0,22.0,0.0,7.0,19.0,1.0,0.0
+InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,28.0,0.0,3.0064,0.0357142857142857,9.0,16.0,0.0,1.0,16.1938775510204,312.19199180603,142.0,1.0,85.5888,6.02055164954029,78.13,0.0,2.33333333333333,5.0,28.0,6.0,8.0,24.0,1.0,3.0
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,11.0,0.0,0.2327,0.181818181818182,7.0,0.0,0.0,0.0,9.09090909090909,148.080997467041,48.0,0.0,34.9134,4.79289940828402,65.34,0.0,2.84444444444444,6.0,11.0,6.0,6.0,11.0,2.0,1.0
+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%29,2.0,17.0,0.0,1.789,0.411764705882353,8.0,6.0,0.0,4.0,15.0588235294118,224.130994796753,76.0,4.0,61.798,8.16326530612245,106.62,0.0,6.47933884297521,6.0,17.0,6.0,7.0,17.0,7.0,0.0
+InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,19.0,2.0,5.2171,0.157894736842105,11.0,12.0,0.0,0.0,14.409972299169,277.041993141174,90.0,0.0,71.8,6.43786982248521,55.05,0.0,3.99583766909469,3.0,19.0,1.0,10.0,18.0,3.0,0.0
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,1.0,10.0,0.0,1.6528,0.6,7.0,0.0,0.0,2.0,11.0,146.084997177124,42.0,2.0,42.3815,6.69421487603306,76.75,0.0,5.28925619834711,5.0,10.0,5.0,6.0,11.0,6.0,0.0
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,12.0,0.0,-0.6812,0.25,6.0,0.0,0.0,1.0,10.0833333333333,154.103996276855,56.0,1.0,45.7176,4.296875,67.77,1.0,2.77777777777778,1.0,12.0,2.0,5.0,12.0,3.0,0.0
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,12.0,0.0,1.5382,0.0,6.0,6.0,0.0,0.0,7.63888888888889,140.096996307373,56.0,0.0,40.398,3.1640625,26.3,0.0,1.6,2.0,12.0,2.0,5.0,11.0,0.0,1.0
+InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,1.0,17.0,0.0,3.9615,0.117647058823529,10.0,12.0,0.0,1.0,12.4567474048443,198.159995079041,78.0,1.0,67.2758,6.07438016528926,32.59,0.0,3.76923076923077,2.0,17.0,2.0,9.0,16.0,2.0,0.0
+InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,16.0,1.0,1.09278,0.1875,9.0,6.0,0.0,2.0,14.0625,227.593996047974,76.0,2.0,60.8114,6.07438016528926,89.75,0.0,4.81663516068053,5.0,16.0,5.0,8.0,16.0,3.0,1.0
+InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0,17.0,0.0,2.5271,0.176470588235294,10.0,11.0,0.0,2.0,12.4567474048443,228.191997528076,80.0,1.0,64.1821,5.55765595463138,125.0,0.0,3.02972651605232,5.0,17.0,4.0,9.0,16.0,3.0,1.0
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,14.0,0.0,0.5495,0.571428571428571,8.0,0.0,0.0,0.0,15.0,222.044995307922,62.0,0.0,44.263,8.18685121107266,165.15,0.0,10.2857142857143,9.0,14.0,0.0,7.0,15.0,8.0,0.0
+InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.0,55.0,0.0,7.0693,0.236363636363636,22.0,24.0,6.0,1.0,42.1487603305785,712.612988471985,272.0,4.0,191.9459,18.2975156226185,204.42,3.0,11.52,7.0,55.0,10.0,21.0,51.0,13.0,0.0
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,5.0,3.0,2.3836,0.4,4.0,0.0,0.0,0.0,6.0,231.293996810913,20.0,0.0,37.229,3.2,0.0,0.0,3.0,0.0,5.0,0.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,10.0,0.0,0.1902,0.2,6.0,0.0,0.0,0.0,8.1,136.069997787476,44.0,0.0,30.0464,4.0,65.34,0.0,2.28571428571429,6.0,10.0,6.0,5.0,10.0,2.0,1.0
+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,0.0,20.0,0.0,1.8732,0.0,7.0,12.0,0.0,2.0,13.005,232.149993896484,100.0,2.0,63.0786,4.83555555555556,74.6,0.0,1.98347107438017,4.0,20.0,4.0,6.0,18.0,0.0,0.0
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.0,1.0994,0.0,2.0,0.0,0.0,0.0,3.0,43.019998550415,6.0,0.0,11.305,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,8.0,0.0,0.6902,0.125,4.0,0.0,0.0,0.0,6.125,102.071997642517,36.0,0.0,28.9242,2.52,20.31,0.0,1.25,2.0,8.0,2.0,3.0,8.0,1.0,1.0
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,11.0,0.0,2.585,0.0,5.0,10.0,0.0,1.0,6.69421487603306,162.218000411987,52.0,1.0,46.872,2.56,79.93,0.0,1.2409972299169,2.0,11.0,3.0,4.0,10.0,0.0,1.0
+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%2C1-6H2,0.0,19.0,6.0,4.6829,0.631578947368421,8.0,0.0,0.0,0.0,20.0,415.786991119385,86.0,0.0,86.5455,10.6875,54.57,0.0,7.55555555555556,4.0,19.0,4.0,7.0,20.0,12.0,0.0
+InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.0,32.0,0.0,7.06610000000001,0.8125,20.0,0.0,0.0,0.0,33.0,420.290988922119,134.0,0.0,131.926,25.1036734693878,78.9,0.0,23.5102040816327,6.0,32.0,6.0,19.0,33.0,26.0,0.0
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,16.0,0.0,2.4418,0.125,10.0,12.0,0.0,2.0,11.484375,184.156995773315,74.0,0.0,64.5148,5.36507936507936,52.04,0.0,3.5,2.0,16.0,2.0,9.0,15.0,2.0,0.0
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,1.0,9.0,0.0,0.5366,0.555555555555556,6.0,0.0,0.0,1.0,10.0,132.077997207642,38.0,1.0,39.2458,5.76,52.9,0.0,5.53086419753086,4.0,9.0,4.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,2.0,27.0,0.0,4.401,0.0,10.0,0.0,0.0,2.0,17.4156378600823,300.2279920578,144.0,2.0,93.4526,5.49728395061728,57.53,0.0,2.26420138115393,3.0,27.0,3.0,9.0,24.0,0.0,0.0
+InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,22.0,1.0,1.7543,0.181818181818182,11.0,12.0,0.0,1.0,17.3553719008264,309.692995071411,104.0,2.0,81.1542,8.02222222222222,106.47,1.0,5.28979591836735,4.0,22.0,5.0,10.0,21.0,4.0,1.0
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,15.0,0.0,3.1256,0.2,9.0,12.0,0.0,2.0,10.5155555555556,172.14599609375,66.0,2.0,60.1294,5.77777777777778,24.06,0.0,3.59183673469388,2.0,15.0,2.0,8.0,14.0,3.0,0.0
+InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.0,18.0,0.0,3.3966,0.0555555555555556,7.0,15.0,0.0,1.0,11.1111111111111,196.167995452881,88.0,0.0,69.5304,4.3491124260355,30.95,0.0,1.76454293628809,1.0,18.0,2.0,6.0,16.0,1.0,1.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.0,0.0,0.7968,0.0,2.0,0.0,0.0,0.0,3.2,64.0429983139038,20.0,0.0,20.053,1.44,9.23,0.0,0.64,1.0,5.0,1.0,1.0,5.0,0.0,1.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,4.0,0.0,0.8564,0.0,3.0,0.0,0.0,1.0,5.0,66.0389986038208,16.0,1.0,20.5695,2.25,32.59,0.0,4.0,2.0,4.0,2.0,2.0,5.0,0.0,0.0
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,4.0,0.0,-1.0143,0.25,3.0,0.0,0.0,1.0,5.0,72.0229988098145,16.0,0.0,19.0511,2.25,73.46,0.0,4.0,2.0,4.0,0.0,2.0,5.0,1.0,0.0
+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%29,1.0,13.0,0.0,2.484,0.615384615384615,10.0,0.0,0.0,1.0,14.0,182.11799621582,54.0,1.0,57.2478,9.55102040816327,65.26,0.0,7.04,5.0,13.0,5.0,9.0,14.0,8.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,11.0,0.0,1.4058,0.0909090909090909,6.0,6.0,0.0,2.0,9.09090909090909,148.076996803284,52.0,1.0,41.3412,3.6,92.07,0.0,2.21453287197232,4.0,11.0,2.0,5.0,11.0,1.0,0.0
+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%2C1H3,0.0,22.0,0.0,3.2018,0.0454545454545455,8.0,12.0,0.0,0.0,14.9173553719008,258.167993545532,110.0,0.0,73.308,5.65289256198347,79.96,0.0,2.390625,4.0,22.0,2.0,7.0,20.0,1.0,0.0
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,18.0,0.0,2.7646,0.111111111111111,10.0,12.0,2.0,2.0,13.4320987654321,236.210996627808,88.0,0.0,67.2048,5.32544378698225,94.56,0.0,3.0625,4.0,18.0,4.0,9.0,17.0,2.0,0.0
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.0,4.0,0.0,0.7772,0.0,2.0,0.0,0.0,1.0,5.0,64.0429983139038,20.0,1.0,21.9718,1.0,20.23,0.0,0.0,1.0,4.0,1.0,1.0,5.0,0.0,0.0
+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%29,0.0,15.0,0.0,1.6421,0.133333333333333,8.0,10.0,0.0,2.0,10.5155555555556,208.157998085022,72.0,2.0,48.8434,4.24489795918367,139.73,0.0,2.34319526627219,4.0,15.0,4.0,7.0,14.0,2.0,2.0
+InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.0,27.0,1.0,2.5926,0.185185185185185,12.0,16.0,0.0,0.0,19.7530864197531,341.664991378784,132.0,1.0,93.805,8.34714003944773,71.36,1.0,4.13527945888216,3.0,27.0,5.0,11.0,25.0,5.0,1.0
+InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.0,18.0,0.0,3.0586,0.111111111111111,10.0,12.0,0.0,2.0,13.4320987654321,208.178995132446,86.0,0.0,73.9888,5.76,52.04,0.0,3.48444444444444,2.0,18.0,2.0,9.0,17.0,2.0,0.0
+InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.0,31.0,0.0,2.3136,0.258064516129032,19.0,17.0,0.0,3.0,23.6586888657648,386.330993652344,148.0,2.0,115.3806,11.0394808004327,140.24,0.0,7.5712,5.0,31.0,6.0,18.0,29.0,8.0,3.0
+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%29,0.0,17.0,0.0,2.4371,0.0,7.0,15.0,0.0,3.0,10.1730103806228,186.152996063232,84.0,3.0,60.7471,3.7856,55.43,0.0,1.64571428571429,1.0,17.0,1.0,6.0,15.0,0.0,2.0
+InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0,21.0,0.0,3.2348,0.19047619047619,12.0,12.0,0.0,1.0,16.3718820861678,246.20799446106,100.0,1.0,87.4687,7.31985731272295,30.33,0.0,4.25,3.0,21.0,3.0,11.0,20.0,4.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,7.0,0.0,0.1886,0.428571428571429,5.0,0.0,0.0,0.0,8.0,108.055997848511,30.0,0.0,29.106,3.9375,49.74,0.0,5.0,4.0,7.0,4.0,4.0,8.0,3.0,0.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,0.0,2.194,0.0,5.0,6.0,0.0,1.0,8.1,122.105997085571,48.0,0.0,45.0654,2.93877551020408,26.02,0.0,1.75,1.0,10.0,1.0,4.0,10.0,0.0,0.0
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,6.0,0.0,-0.7827,0.0,3.0,5.0,0.0,3.0,4.16666666666667,80.0499992370605,26.0,3.0,18.7931,1.63265306122449,68.32,0.0,0.979591836734694,2.0,6.0,2.0,2.0,6.0,0.0,1.0
+InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.0,18.0,0.0,3.6892,0.0555555555555556,8.0,12.0,0.0,0.0,11.1111111111111,202.147994995117,88.0,0.0,63.506,4.3491124260355,45.82,0.0,1.96604938271605,2.0,18.0,0.0,7.0,16.0,1.0,0.0
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,4.0,4.0,2.5529,0.0,2.0,0.0,0.0,0.0,5.0,153.822996139526,20.0,0.0,26.143,1.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,5.0,0.0,0.0
+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%29,0.0,16.0,0.0,1.6086,0.3125,8.0,5.0,0.0,0.0,14.0625,241.054996490479,78.0,2.0,50.7175,5.55765595463138,145.87,2.0,4.42361111111111,5.0,16.0,6.0,7.0,16.0,5.0,1.0
+InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.0,19.0,0.0,4.4764,0.157894736842105,11.0,12.0,0.0,0.0,14.409972299169,222.185995101929,88.0,0.0,76.124,6.9632,27.96,0.0,4.56599286563615,3.0,19.0,3.0,10.0,18.0,3.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,0.0,2.8578,0.153846153846154,6.0,6.0,0.0,0.0,11.0769230769231,176.086996078491,62.0,0.0,48.823,4.48148148148148,91.64,0.0,2.72108843537415,4.0,13.0,0.0,5.0,13.0,2.0,0.0
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,2.0,17.0,0.0,0.279800000000001,0.294117647058824,9.0,6.0,0.0,4.0,15.0588235294118,218.146994590759,82.0,3.0,67.6688,6.25,77.3,0.0,5.0176,3.0,17.0,3.0,8.0,17.0,5.0,0.0
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,5.0,1.0,0.624,0.2,3.0,0.0,0.0,0.0,3.2,87.4849977493286,22.0,0.0,20.46,1.0,12.53,0.0,0.326530612244898,1.0,5.0,1.0,2.0,5.0,1.0,1.0
+InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,4.0,96.0,0.0,2.05439999999999,0.0833333333333333,28.0,15.0,0.0,5.0,77.353515625,1168.74997329712,480.0,4.0,313.7822,33.2376543209877,373.94,0.0,17.3600968847432,27.0,96.0,28.0,27.0,90.0,8.0,5.0
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,7.0,0.0,1.9749,0.428571428571429,4.0,0.0,0.0,0.0,8.0,106.059997558594,30.0,0.0,33.532,3.9375,45.82,0.0,2.8125,2.0,7.0,0.0,3.0,8.0,3.0,0.0
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,6.0,0.0,1.3404,0.5,5.0,0.0,0.0,0.0,7.0,94.0489978790283,24.0,0.0,26.585,4.16666666666667,38.66,0.0,6.0,3.0,6.0,1.0,4.0,7.0,3.0,0.0
+InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.0,21.0,0.0,3.5816,0.238095238095238,13.0,12.0,0.0,0.0,16.3718820861678,252.191994667053,96.0,0.0,81.715,8.44444444444444,53.42,0.0,5.05785123966942,4.0,21.0,4.0,12.0,20.0,5.0,1.0
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,12.0,0.0,1.793,0.0,6.0,11.0,0.0,0.0,7.63888888888889,140.096996307373,56.0,0.0,42.484,3.1640625,30.21,0.0,1.6,1.0,12.0,2.0,5.0,11.0,0.0,1.0
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,12.0,5.0,4.6592,0.0,5.0,6.0,0.0,1.0,10.0833333333333,265.329993247986,60.0,1.0,53.1568,3.39506172839506,20.23,0.0,1.5625,1.0,12.0,1.0,4.0,12.0,0.0,0.0
+InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,24.0,0.0,5.7372,0.0,9.0,24.0,0.0,0.0,12.5347222222222,240.219993591309,120.0,0.0,87.652,4.75,0.0,0.0,1.82082644628099,0.0,24.0,0.0,8.0,20.0,0.0,0.0
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,11.0,0.0,2.4257,0.0909090909090909,6.0,0.0,0.0,0.0,9.09090909090909,180.213000297546,52.0,0.0,48.9822,3.6,83.27,0.0,1.97530864197531,5.0,11.0,5.0,5.0,11.0,1.0,1.0
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,10.0,0.0,3.3089,0.1,6.0,0.0,0.0,0.0,8.1,120.109996795654,46.0,0.0,45.912,3.40828402366864,0.0,0.0,2.28571428571429,0.0,10.0,0.0,5.0,10.0,1.0,0.0
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,14.0,0.0,4.1304,0.785714285714286,13.0,0.0,0.0,0.0,15.0,188.144995689392,56.0,0.0,65.652,12.0714285714286,32.67,0.0,11.9289940828402,3.0,14.0,3.0,12.0,15.0,11.0,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,31.0,0.0,3.6541,0.129032258064516,12.0,12.0,4.0,1.0,23.6586888657648,420.338994026184,158.0,3.0,103.2505,8.859375,172.62,2.0,5.43751795461074,7.0,31.0,9.0,11.0,29.0,4.0,0.0
+InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,1.0,29.0,0.0,0.372800000000001,0.0,10.0,0.0,0.0,2.0,21.7027348394768,354.20899105072,148.0,2.0,92.4687,8.02469135802469,106.87,0.0,4.02472453641494,7.0,29.0,7.0,9.0,27.0,0.0,3.0
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,8.0,0.0,2.4902,0.375,5.0,0.0,0.0,0.0,9.0,118.070997238159,34.0,0.0,37.827,4.83950617283951,45.82,0.0,3.55555555555556,2.0,8.0,0.0,4.0,9.0,3.0,0.0
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,13.0,5.0,4.9622,0.0769230769230769,6.0,6.0,0.0,0.0,11.0769230769231,277.340992927551,64.0,0.0,58.044,4.02216066481994,9.23,0.0,1.77514792899408,1.0,13.0,1.0,5.0,13.0,1.0,0.0
+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%2C1-6H2,0.0,19.0,6.0,5.6195,0.631578947368421,10.0,0.0,0.0,0.0,20.0,682.492992401123,86.0,0.0,104.9895,10.6875,54.57,0.0,9.5625,4.0,19.0,4.0,9.0,20.0,12.0,0.0
+InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,1.0,10.0,0.0,1.3647,0.2,7.0,5.0,0.0,2.0,8.1,150.14199924469,44.0,2.0,41.5945,4.0,85.75,0.0,2.6508875739645,4.0,10.0,5.0,6.0,10.0,2.0,1.0
+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%2C1-2H3,1.0,24.0,0.0,3.8792,0.0,10.0,0.0,0.0,1.0,14.5833333333333,260.206993103027,126.0,1.0,82.7168,4.74687705456936,37.3,0.0,1.92627824019025,2.0,24.0,2.0,9.0,21.0,0.0,0.0
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,9.0,0.0,1.1594,0.0,5.0,6.0,0.0,2.0,7.11111111111111,112.090997695923,42.0,0.0,40.0038,2.72222222222222,52.04,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,6.0,0.0,0.0332,0.0,3.0,0.0,0.0,0.0,4.16666666666667,80.0419979095459,24.0,0.0,21.638,2.22222222222222,18.46,0.0,1.33333333333333,2.0,6.0,2.0,2.0,6.0,0.0,1.0
+InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,1.0,18.0,1.0,4.1006,0.111111111111111,11.0,12.0,0.0,1.0,13.4320987654321,217.157994270325,84.0,1.0,67.2338,6.25,32.59,0.0,4.0,2.0,18.0,2.0,10.0,17.0,2.0,0.0
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,10.0,0.0,1.8042,0.2,6.0,6.0,0.0,0.0,8.1,128.089997291565,44.0,0.0,40.64,4.0,32.67,0.0,2.28571428571429,3.0,10.0,3.0,5.0,10.0,2.0,0.0
+InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.0,18.0,0.0,0.8105,0.166666666666667,10.0,5.0,0.0,1.0,13.4320987654321,232.110995292664,86.0,1.0,52.2612,5.76,124.22,0.0,3.48444444444444,7.0,18.0,6.0,9.0,17.0,3.0,2.0
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,13.0,0.0,0.622,0.230769230769231,4.0,0.0,0.0,0.0,6.50887573964497,177.128000259399,68.0,0.0,42.5706,1.83673469387755,50.93,0.0,0.587695133149679,4.0,13.0,4.0,3.0,11.0,3.0,3.0
+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%29,1.0,18.0,0.0,2.8374,0.166666666666667,10.0,10.0,0.0,1.0,13.4320987654321,248.178997039795,86.0,1.0,61.8308,5.76,145.57,0.0,3.48444444444444,6.0,18.0,6.0,9.0,17.0,3.0,2.0
+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%2C17H2,0.0,20.0,0.0,3.139,0.25,12.0,12.0,0.0,1.0,15.39,238.180994033813,90.0,0.0,76.6129,8.3232,52.32,0.0,5.12,3.0,20.0,3.0,11.0,19.0,5.0,0.0
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,11.0,0.0,2.1266,0.181818181818182,5.0,6.0,0.0,0.0,9.09090909090909,146.080996513367,50.0,0.0,41.816,4.13265306122449,55.05,0.0,2.21453287197232,3.0,11.0,1.0,4.0,11.0,2.0,0.0
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,11.0,1.0,1.9433,0.181818181818182,7.0,6.0,0.0,0.0,9.09090909090909,147.087996482849,50.0,0.0,40.598,4.13265306122449,32.67,0.0,2.5,3.0,11.0,3.0,6.0,11.0,2.0,0.0
+InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.0,61.0,0.0,5.75040000000001,0.147540983606557,27.0,24.0,8.0,4.0,45.5253963988175,820.647989273071,314.0,6.0,195.8148,17.40234375,397.28,4.0,10.3834990593926,16.0,61.0,20.0,26.0,56.0,9.0,0.0
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,3.0,0.0,-0.1903,0.0,2.0,0.0,0.0,3.0,4.0,72.0920009613037,12.0,2.0,20.9001,1.33333333333333,88.67,0.0,0.0,3.0,3.0,3.0,1.0,4.0,0.0,0.0
+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%29,2.0,49.0,1.0,4.06100000000001,0.102040816326531,16.0,10.0,0.0,4.0,31.5918367346939,614.28598690033,256.0,4.0,160.3826,11.3126101586284,122.9,0.0,4.74542758279783,8.0,49.0,8.0,15.0,43.0,5.0,5.0
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0,14.0,0.0,2.8345,0.142857142857143,7.0,10.0,0.0,0.0,9.55102040816327,192.154997825623,66.0,0.0,48.638,4.02216066481994,100.09,0.0,2.08333333333333,3.0,14.0,3.0,6.0,13.0,2.0,2.0
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,1.0,9.0,0.0,-0.5666,0.111111111111111,5.0,0.0,0.0,1.0,7.11111111111111,126.05099773407,42.0,1.0,22.9322,2.72222222222222,82.33,0.0,1.46938775510204,6.0,9.0,6.0,4.0,9.0,1.0,1.0
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,10.0,0.0,1.8718,0.1,6.0,0.0,0.0,0.0,8.1,128.089997291565,42.0,0.0,38.2332,4.7603305785124,32.67,0.0,3.11111111111111,3.0,10.0,3.0,5.0,10.0,1.0,1.0
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,4.0,1.5182,0.2,3.0,0.0,0.0,0.0,6.0,100.013996124268,24.0,0.0,12.03,1.63265306122449,0.0,0.0,5.33333333333333,0.0,5.0,0.0,2.0,6.0,1.0,0.0
+InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,20.0,0.0,3.4564,0.2,11.0,12.0,0.0,1.0,15.39,238.180994033813,92.0,0.0,79.3284,7.69526627218935,44.48,0.0,4.5,3.0,20.0,3.0,10.0,19.0,4.0,0.0
+InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.0,20.0,0.0,2.3526,0.0,8.0,12.0,0.0,1.0,13.005,226.169994354248,100.0,0.0,68.8984,4.83555555555556,60.16,0.0,1.98347107438017,3.0,20.0,3.0,7.0,18.0,0.0,0.0
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,15.0,2.0,4.6604,0.0666666666666667,7.0,12.0,0.0,0.0,10.5155555555556,215.037994384766,70.0,0.0,61.898,4.68,0.0,0.0,2.75,0.0,15.0,0.0,6.0,14.0,1.0,0.0
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,7.0,0.0,0.8747,0.428571428571429,4.0,0.0,0.0,0.0,8.0,102.071997642517,30.0,0.0,33.602,3.9375,20.31,0.0,2.8125,2.0,7.0,2.0,3.0,8.0,3.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,1.0,4.0,0.0,0.257,0.25,4.0,0.0,0.0,1.0,5.0,68.0309982299805,14.0,1.0,17.8328,4.0,37.3,0.0,4.0,2.0,4.0,2.0,3.0,5.0,1.0,0.0
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,14.0,0.0,1.8378,0.142857142857143,7.0,6.0,0.0,0.0,9.55102040816327,166.118996620178,64.0,0.0,46.4932,4.48148148148148,45.56,0.0,2.08333333333333,4.0,14.0,4.0,6.0,13.0,2.0,2.0
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,9.0,0.0,-0.1611,0.444444444444444,6.0,0.0,0.0,2.0,10.0,142.053997993469,40.0,2.0,33.5824,4.7603305785124,114.37,0.0,4.48,7.0,9.0,5.0,5.0,10.0,4.0,0.0
+InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,16.0,0.0,1.2951,0.0,7.0,15.0,0.0,2.0,9.2421875,176.137996673584,78.0,2.0,52.9034,3.53875236294896,56.94,0.0,1.546875,2.0,16.0,3.0,6.0,14.0,0.0,3.0
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,8.0,1.0,1.9222,0.0,5.0,6.0,0.0,1.0,6.125,121.525997161865,36.0,0.0,35.8644,2.52,26.02,0.0,1.8,1.0,8.0,1.0,4.0,8.0,0.0,0.0
+InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.0,30.0,0.0,4.579,0.266666666666667,14.0,18.0,0.0,1.0,22.68,342.291991233826,138.0,1.0,120.8397,12.0,13.67,0.0,6.76,1.0,30.0,1.0,13.0,28.0,8.0,0.0
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,12.0,0.0,0.4815,0.166666666666667,7.0,6.0,0.0,0.0,10.0833333333333,162.079996109009,56.0,1.0,40.281,4.296875,85.95,1.0,2.77777777777778,3.0,12.0,2.0,6.0,12.0,2.0,0.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,1.0,4.0,0.0,0.7077,0.25,3.0,0.0,0.0,2.0,5.0,66.0389986038208,16.0,2.0,20.5525,2.25,44.08,0.0,4.0,2.0,4.0,2.0,2.0,5.0,1.0,0.0
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,9.0,0.0,1.4801,0.111111111111111,5.0,0.0,0.0,0.0,7.11111111111111,116.078997612,40.0,0.0,33.5942,3.2396694214876,32.67,0.0,1.70414201183432,3.0,9.0,3.0,4.0,9.0,1.0,1.0
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,4.0,0.0,0.7614,0.25,4.0,0.0,0.0,0.0,5.0,64.0429983139038,14.0,0.0,20.878,4.0,17.07,0.0,4.0,1.0,4.0,1.0,3.0,5.0,1.0,0.0
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.0,23.0,0.0,1.7829,0.217391304347826,10.0,16.0,0.0,2.0,15.8790170132325,266.198994636536,108.0,2.0,78.8254,7.51300728407908,79.06,0.0,3.50459707950243,4.0,23.0,5.0,9.0,21.0,5.0,2.0
+InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,0.0,19.0,0.0,1.2942,0.315789473684211,8.0,11.0,0.0,1.0,14.409972299169,242.241996765137,86.0,1.0,79.4177,7.55555555555556,48.81,0.0,4.89795918367347,2.0,19.0,3.0,7.0,18.0,6.0,2.0
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,1.0,8.0,1.0,0.4321,0.5,5.0,0.0,0.0,2.0,9.0,129.049997329712,34.0,2.0,28.8315,4.83950617283951,76.75,0.0,3.55555555555556,5.0,8.0,5.0,4.0,9.0,4.0,0.0
+InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,20.0,5.0,6.4955,0.15,10.0,12.0,0.0,0.0,15.39,345.418991088867,98.0,0.0,85.037,6.18549346016647,0.0,0.0,3.98615916955017,0.0,20.0,0.0,9.0,19.0,3.0,0.0
+InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,2.0,20.0,0.0,-1.8507,0.2,10.0,0.0,0.0,4.0,15.39,252.144994735718,94.0,4.0,59.5068,7.1358024691358,108.2,0.0,5.12,6.0,20.0,6.0,9.0,19.0,4.0,2.0
+InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,0.0,17.0,0.0,2.3943,0.352941176470588,11.0,6.0,2.0,0.0,15.0588235294118,244.186996459961,80.0,0.0,62.786,6.80529300567108,84.42,0.0,5.0176,6.0,17.0,6.0,10.0,17.0,6.0,0.0
+InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,31.0,0.0,3.9196,0.129032258064516,12.0,12.0,4.0,1.0,23.6586888657648,420.338994026184,158.0,3.0,103.472,8.859375,172.62,2.0,5.25777777777778,7.0,31.0,9.0,11.0,29.0,4.0,0.0
+InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,0.0,49.0,0.0,4.3232,0.204081632653061,20.0,16.0,0.0,2.0,33.884214910454,568.367985725403,242.0,2.0,159.4301,14.6319444444444,118.98,0.0,6.43681025275899,9.0,49.0,9.0,19.0,44.0,10.0,3.0
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,14.0,0.0,2.6662,0.0714285714285714,6.0,11.0,0.0,0.0,9.55102040816327,168.110996246338,66.0,0.0,50.565,4.02216066481994,58.71,0.0,1.92,3.0,14.0,1.0,5.0,13.0,1.0,1.0
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0,16.0,0.0,0.2911,0.3125,8.0,5.0,0.0,0.0,14.0625,216.115996360779,76.0,0.0,55.2945,6.07438016528926,100.23,0.0,3.02972651605232,8.0,16.0,9.0,7.0,16.0,5.0,1.0
+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%29,1.0,20.0,0.0,3.5059,0.05,9.0,12.0,0.0,1.0,13.005,226.169994354248,98.0,1.0,70.7083,5.17479191438763,49.66,0.0,2.4,3.0,20.0,3.0,8.0,18.0,1.0,0.0
+InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,2.0,24.0,0.0,4.816,0.166666666666667,14.0,12.0,2.0,2.0,19.3263888888889,316.252994537354,116.0,2.0,89.1756,8.39273356401384,107.7,0.0,5.5,6.0,24.0,6.0,13.0,23.0,4.0,0.0
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,17.0,0.0,5.3007,0.823529411764706,16.0,0.0,0.0,0.0,18.0,224.177994728088,68.0,0.0,79.503,15.0588235294118,32.67,0.0,15.0,3.0,17.0,3.0,15.0,18.0,14.0,0.0
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,2.0,8.0,0.0,-0.5451,0.5,5.0,0.0,0.0,3.0,9.0,126.05099773407,34.0,3.0,29.9423,4.83950617283951,96.98,0.0,3.55555555555556,6.0,8.0,6.0,4.0,9.0,4.0,0.0
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,7.0,0.0,1.995,0.0,4.0,6.0,0.0,0.0,5.14285714285714,84.076997756958,30.0,0.0,31.179,2.34375,0.0,0.0,1.5,0.0,7.0,0.0,3.0,7.0,0.0,0.0
+InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,1.0,27.0,0.0,1.1616,0.0,10.0,0.0,0.0,2.0,22.2908093278464,338.209991455078,132.0,2.0,92.9477,9.46745562130178,94.34,0.0,5.51770095793419,6.0,27.0,6.0,9.0,26.0,0.0,2.0
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,4.0,0.0,0.7317,0.0,3.0,0.0,0.0,0.0,5.0,68.0349988937378,16.0,0.0,20.071,2.25,41.11,0.0,4.0,2.0,4.0,2.0,2.0,5.0,0.0,0.0
+InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.0,19.0,2.0,2.0432,0.473684210526316,12.0,6.0,0.0,0.0,17.0526315789474,285.064992904663,84.0,1.0,78.7265,9.8336483931947,43.37,1.0,6.81656804733728,2.0,19.0,3.0,11.0,19.0,9.0,0.0
+InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,1.0,17.0,0.0,2.455,0.176470588235294,9.0,10.0,0.0,1.0,12.4567474048443,228.191997528076,80.0,1.0,62.9018,5.55765595463138,106.39,0.0,3.02972651605232,6.0,17.0,7.0,8.0,16.0,3.0,1.0
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,7.0,0.0,0.7088,0.0,3.0,5.0,0.0,1.0,5.14285714285714,108.125,32.0,1.0,30.46,1.85185185185185,56.62,0.0,0.96,2.0,7.0,3.0,2.0,7.0,0.0,1.0
+InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,1.0,16.0,0.0,2.7624,0.125,8.0,11.0,0.0,1.0,11.484375,190.136995315552,74.0,1.0,60.5638,5.36507936507936,41.82,0.0,2.76543209876543,3.0,16.0,3.0,7.0,15.0,2.0,0.0
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,11.0,0.0,1.1209,0.0,5.0,6.0,0.0,1.0,6.69421487603306,132.073996543884,52.0,1.0,34.2298,2.56,38.69,0.0,1.2409972299169,3.0,11.0,3.0,4.0,10.0,0.0,1.0
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,7.0,1.0,2.34,0.0,4.0,6.0,0.0,0.0,5.14285714285714,107.518997192383,30.0,0.0,31.452,2.34375,0.0,0.0,1.5,0.0,7.0,0.0,3.0,7.0,0.0,0.0
+InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0,21.0,0.0,1.2275,0.380952380952381,13.0,10.0,0.0,5.0,16.3718820861678,316.356000900269,96.0,3.0,86.6239,8.44444444444444,220.4,0.0,5.7315296566077,9.0,21.0,11.0,12.0,20.0,8.0,2.0
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,9.0,0.0,-1.51,0.555555555555556,7.0,0.0,0.0,1.0,10.0,150.137998580933,38.0,1.0,42.1196,5.76,93.07,1.0,5.53086419753086,2.0,9.0,3.0,6.0,10.0,5.0,0.0
+InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.0,57.0,0.0,8.5472,0.157894736842105,27.0,30.0,4.0,4.0,41.6288088642659,710.563988685608,282.0,3.0,193.9072,18.0697278911565,300.12,2.0,10.5024005486968,14.0,57.0,16.0,26.0,52.0,9.0,0.0
+InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,1.0,28.0,0.0,1.7483,0.285714285714286,17.0,11.0,0.0,3.0,20.7270408163265,330.241992950439,128.0,3.0,98.3364,11.1111111111111,79.87,0.0,6.84297520661157,4.0,28.0,5.0,16.0,26.0,8.0,2.0
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,16.0,0.0,0.4597,0.1875,9.0,0.0,0.0,0.0,11.484375,232.244998931885,72.0,0.0,60.5334,5.915,82.33,0.0,3.5,6.0,16.0,6.0,8.0,15.0,3.0,2.0
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,0.0,1.7485,0.25,3.0,0.0,0.0,0.0,5.0,60.0549983978271,16.0,0.0,25.011,2.25,0.0,0.0,4.0,0.0,4.0,0.0,2.0,5.0,1.0,0.0
+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%2C1-3H3,2.0,25.0,0.0,-0.240499999999999,0.0,8.0,0.0,0.0,3.0,17.8112,302.176992416382,130.0,3.0,78.0545,6.06375,97.5,0.0,2.80612244897959,6.0,25.0,6.0,7.0,23.0,0.0,3.0
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,10.0,0.0,2.194,0.0,5.0,6.0,0.0,1.0,8.1,122.105997085571,48.0,0.0,45.0654,2.93877551020408,26.02,0.0,1.75,1.0,10.0,1.0,4.0,10.0,0.0,0.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,5.0,0.0,0.693,0.4,4.0,0.0,0.0,0.0,6.0,80.0419979095459,20.0,0.0,21.963,3.2,26.3,0.0,5.33333333333333,2.0,5.0,2.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,12.0,0.0,-6.879,0.5,6.0,0.0,0.0,1.0,13.0,182.066995620728,54.0,4.0,34.7782,6.45333333333333,124.83,3.0,8.33333333333333,3.0,12.0,6.0,5.0,13.0,6.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,17.0,0.0,1.6035,0.0,7.0,15.0,0.0,2.0,10.1730103806228,188.148996353149,84.0,2.0,57.6404,3.7856,56.94,0.0,1.64571428571429,2.0,17.0,3.0,6.0,15.0,0.0,3.0
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,9.0,3.0,1.552,0.444444444444444,5.0,0.0,0.0,0.0,10.0,149.050995826721,42.0,0.0,29.097,4.0,32.67,0.0,5.53086419753086,3.0,9.0,3.0,4.0,10.0,4.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,1.0,10.0,0.0,-1.0504,0.4,7.0,0.0,0.0,1.0,11.0,148.076996803284,44.0,2.0,38.6783,5.625,75.96,1.0,7.90123456790123,4.0,10.0,5.0,6.0,11.0,4.0,0.0
+InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,1.0,21.0,3.0,1.5092,0.428571428571429,14.0,5.0,0.0,5.0,19.047619047619,289.155993461609,98.0,5.0,70.3366,9.20918367346939,113.04,0.0,9.58579881656805,5.0,21.0,6.0,13.0,21.0,9.0,1.0
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,10.0,3.0,3.3524,0.0,5.0,6.0,0.0,1.0,8.1,194.423995018005,48.0,1.0,43.1368,2.93877551020408,20.23,0.0,1.75,1.0,10.0,1.0,4.0,10.0,0.0,0.0
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.0,0.0,-0.0667,0.0,3.0,0.0,0.0,0.0,3.2,68.0309982299805,22.0,0.0,15.576,1.0,26.3,0.0,0.444444444444444,2.0,5.0,2.0,2.0,5.0,0.0,1.0
+InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0,17.0,0.0,2.4371,0.0,7.0,15.0,0.0,3.0,10.1730103806228,186.152996063232,84.0,3.0,60.7471,3.7856,55.43,0.0,1.64571428571429,1.0,17.0,1.0,6.0,15.0,0.0,2.0
+InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,2.0,21.0,0.0,1.327,0.0476190476190476,10.0,6.0,0.0,2.0,13.9591836734694,242.172994613647,106.0,2.0,66.6002,5.080078125,77.54,0.0,2.49215792320173,5.0,21.0,5.0,9.0,19.0,1.0,2.0
+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%2C1-2H3,3.0,29.0,0.0,1.5576,0.0689655172413793,12.0,0.0,0.0,3.0,19.3222354340071,332.225991249084,154.0,3.0,95.0484,6.25,94.83,0.0,2.48601989116157,5.0,29.0,5.0,11.0,26.0,2.0,0.0
+InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,1.0,21.0,0.0,3.182,0.0952380952380952,10.0,11.0,0.0,2.0,13.9591836734694,266.216996192932,102.0,2.0,68.9229,5.78,118.68,0.0,2.88,5.0,21.0,4.0,9.0,19.0,2.0,2.0
+InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.0,27.0,0.0,3.6913,0.111111111111111,11.0,16.0,0.0,0.0,17.4156378600823,328.267994880676,130.0,0.0,91.5052,7.70914127423823,112.31,0.0,3.75887573964497,6.0,27.0,5.0,10.0,24.0,3.0,3.0
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,4.0,0.0,-3.0218,0.25,3.0,0.0,0.0,1.0,5.0,70.0269985198975,16.0,1.0,15.5826,2.25,67.77,1.0,4.0,1.0,4.0,2.0,2.0,5.0,1.0,0.0
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,10.0,0.0,1.1599,0.1,5.0,5.0,0.0,0.0,8.1,134.073997497559,48.0,0.0,36.767,2.93877551020408,63.64,0.0,1.55017301038062,3.0,10.0,2.0,4.0,10.0,1.0,1.0
+InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,25.0,11.0,5.8616,0.0,6.0,0.0,0.0,0.0,13.44,510.092987060547,164.0,0.0,92.452,2.22222222222222,0.0,0.0,0.473372781065089,0.0,25.0,0.0,5.0,21.0,0.0,0.0
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,4.0,0.0,0.2294,0.25,3.0,0.0,0.0,0.0,5.0,68.0349988937378,16.0,0.0,19.482,2.25,32.67,0.0,4.0,3.0,4.0,3.0,2.0,5.0,1.0,0.0
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,10.0,0.0,0.7793,0.3,4.0,0.0,0.0,0.0,11.0,161.059998512268,50.0,0.0,48.6675,3.6,36.6,0.0,1.97530864197531,4.0,10.0,4.0,3.0,11.0,3.0,0.0
+InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,13.0,0.0,0.0689000000000001,0.230769230769231,7.0,5.0,0.0,2.0,11.0769230769231,172.106997489929,60.0,1.0,45.3086,5.0242214532872,99.73,0.0,3.32409972299169,6.0,13.0,6.0,6.0,13.0,3.0,1.0
+InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,2.0,48.0,2.0,5.41540000000001,0.270833333333333,24.0,6.0,0.0,2.0,35.3107638888889,601.291984558105,240.0,2.0,171.9546,14.6319444444444,104.14,0.0,6.95155709342561,7.0,48.0,7.0,23.0,44.0,13.0,0.0
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,14.0,4.0,4.04356,0.0,6.0,6.0,0.0,0.0,12.0714285714286,265.913993835449,68.0,0.0,55.912,4.68,47.58,0.0,2.02040816326531,2.0,14.0,2.0,5.0,14.0,0.0,0.0
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,2.0,10.0,0.0,-0.2686,0.5,6.0,0.0,0.0,2.0,11.0,148.076996803284,44.0,2.0,40.7296,5.625,73.13,0.0,6.4,5.0,10.0,5.0,5.0,11.0,5.0,0.0
+InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.0,17.0,0.0,3.3698,0.0588235294117647,6.0,11.0,0.0,0.0,10.1730103806228,190.136995315552,84.0,0.0,60.178,3.7856,45.82,0.0,1.55555555555556,2.0,17.0,0.0,5.0,15.0,1.0,0.0
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,2.0,11.0,1.0,0.1149,0.545454545454545,8.0,0.0,0.0,2.0,12.0,185.525996208191,46.0,2.0,45.2376,7.63888888888889,85.49,0.0,5.32544378698225,6.0,11.0,6.0,7.0,12.0,6.0,0.0
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,1.0,5.0,0.0,0.5157,0.4,4.0,0.0,0.0,2.0,6.0,82.0379981994629,20.0,2.0,21.9815,3.2,53.31,0.0,5.33333333333333,3.0,5.0,3.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,5.0,0.0,0.7952,0.2,3.0,0.0,0.0,0.0,3.2,64.0429983139038,22.0,0.0,20.031,1.0,12.53,0.0,0.326530612244898,1.0,5.0,1.0,2.0,5.0,1.0,1.0
+InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.0,27.0,2.0,4.3926,0.185185185185185,12.0,12.0,0.0,1.0,19.7530864197531,363.114991188049,128.0,1.0,96.5842,9.27392257121987,63.68,0.0,5.04166666666667,4.0,27.0,4.0,11.0,25.0,5.0,1.0
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,10.0,0.0,1.8856,0.2,7.0,6.0,0.0,2.0,8.1,132.077997207642,44.0,2.0,37.3062,4.0,61.69,0.0,2.28571428571429,4.0,10.0,4.0,6.0,10.0,2.0,0.0
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,8.0,0.0,0.4091,0.125,5.0,0.0,0.0,0.0,6.125,108.055997848511,34.0,0.0,25.3732,3.11111111111111,41.9,0.0,1.8,4.0,8.0,4.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.0,25.0,0.0,5.5532,0.0,10.0,21.0,0.0,0.0,13.44,252.230993270874,126.0,0.0,91.105,5.0,0.0,0.0,1.92627824019025,0.0,25.0,0.0,9.0,21.0,0.0,0.0
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,12.0,0.0,2.2021,0.25,8.0,6.0,0.0,0.0,10.0833333333333,158.095996856689,54.0,0.0,46.095,4.88888888888889,62.1,0.0,2.77777777777778,5.0,12.0,5.0,7.0,12.0,3.0,0.0
+InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0,20.0,0.0,-1.0058,0.15,7.0,0.0,0.0,0.0,10.88,218.150995254517,102.0,0.0,53.1826,3.74609781477627,43.17,0.0,1.41964689904934,5.0,20.0,5.0,6.0,17.0,3.0,3.0
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,9.0,0.0,1.7617,0.555555555555556,7.0,0.0,0.0,0.0,10.0,128.085996627808,38.0,0.0,40.611,5.76,26.3,0.0,7.0,2.0,9.0,2.0,6.0,10.0,5.0,0.0
+InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,1.0,21.0,3.0,3.9848,0.19047619047619,11.0,10.0,0.0,1.0,16.3718820861678,303.17699432373,104.0,1.0,64.4168,6.40582726326743,132.68,0.0,4.25,5.0,21.0,5.0,10.0,20.0,4.0,2.0
+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%2C3-4H2,0.0,17.0,3.0,2.8514,0.117647058823529,7.0,0.0,0.0,0.0,12.4567474048443,292.5299949646,86.0,0.0,62.8682,4.3491124260355,62.68,0.0,2.48828125,4.0,17.0,4.0,6.0,16.0,2.0,1.0
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,1.0,2.0,0.0,-0.00140000000000001,0.0,2.0,0.0,0.0,1.0,3.0,40.0209989547729,6.0,1.0,12.7598,2.0,20.23,0.0,0.0,1.0,2.0,1.0,1.0,3.0,0.0,0.0
+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%2C1H3,2.0,27.0,0.0,0.2374,0.037037037037037,9.0,0.0,0.0,3.0,19.7530864197531,326.198991775513,134.0,3.0,87.1925,7.935,97.5,0.0,3.70408163265306,6.0,27.0,6.0,8.0,25.0,1.0,3.0
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,15.0,0.0,2.518,0.0666666666666667,9.0,12.0,0.0,2.0,10.5155555555556,172.14599609375,70.0,0.0,60.7028,4.68,52.04,0.0,2.75,2.0,15.0,2.0,8.0,14.0,1.0,0.0
+InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,63.0,0.0,5.1616,0.142857142857143,27.0,24.0,8.0,6.0,47.4784580498866,852.645988464355,326.0,8.0,199.1444,17.8752,437.74,4.0,10.52734375,18.0,63.0,22.0,26.0,58.0,9.0,0.0
+InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,24.0,0.0,3.7987,0.0833333333333333,10.0,12.0,0.0,3.0,16.84375,270.22999382019,114.0,1.0,93.7375,7.71349862258953,75.89,0.0,4.30839002267574,3.0,24.0,3.0,9.0,22.0,2.0,0.0
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,7.0,0.0,1.3906,0.0,4.0,0.0,0.0,1.0,5.14285714285714,90.0609979629517,30.0,1.0,27.6895,2.34375,32.59,0.0,1.18518518518519,2.0,7.0,2.0,3.0,7.0,0.0,0.0
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,16.0,0.0,2.6433,0.125,10.0,12.0,0.0,2.0,11.484375,188.144995689392,74.0,0.0,61.7828,5.36507936507936,61.27,0.0,3.5,3.0,16.0,3.0,9.0,15.0,2.0,0.0
+InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.0,18.0,0.0,3.1768,0.0555555555555556,8.0,15.0,0.0,1.0,11.1111111111111,202.147994995117,88.0,0.0,64.6844,4.3491124260355,48.39,0.0,1.86121256391527,2.0,18.0,3.0,7.0,16.0,1.0,1.0
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,16.0,0.0,3.5061,0.1875,8.0,12.0,0.0,0.0,11.484375,188.144995689392,72.0,0.0,60.818,5.915,32.67,0.0,2.98224852071006,3.0,16.0,2.0,7.0,15.0,3.0,0.0
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,13.0,0.0,2.0042,0.0,5.0,11.0,0.0,2.0,8.59171597633136,148.123996734619,62.0,0.0,52.7728,3.39506172839506,52.04,0.0,1.5625,2.0,13.0,2.0,4.0,12.0,0.0,0.0
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,5.0,0.0,1.2465,0.2,4.0,0.0,0.0,1.0,6.0,78.0499982833862,20.0,1.0,25.1865,3.2,32.59,0.0,3.0,2.0,5.0,2.0,3.0,6.0,1.0,0.0
+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%2C1-4H3,0.0,21.0,0.0,3.0496,0.19047619047619,12.0,12.0,0.0,0.0,16.3718820861678,248.199994087219,100.0,0.0,84.9705,7.31985731272295,23.55,0.0,4.25,3.0,21.0,3.0,11.0,20.0,4.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,2.0,0.0,0.2052,0.0,2.0,0.0,0.0,0.0,3.0,40.0209989547729,6.0,0.0,11.738,2.0,17.07,0.0,0.0,1.0,2.0,1.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,4.0,3.0,2.1072,0.0,2.0,0.0,0.0,0.0,5.0,113.925996780396,20.0,0.0,21.219,1.0,0.0,0.0,0.0,0.0,4.0,0.0,1.0,5.0,0.0,0.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,1.0,11.0,0.0,1.5424,0.727272727272727,9.0,0.0,0.0,1.0,12.0,156.099996566772,44.0,1.0,48.5958,9.09090909090909,52.9,0.0,7.43801652892562,4.0,11.0,4.0,8.0,12.0,8.0,0.0
+InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0,16.0,0.0,1.0488,0.375,11.0,6.0,0.0,3.0,14.0625,202.151995658875,72.0,3.0,64.9436,7.35,53.16,0.0,5.26446280991736,4.0,16.0,4.0,10.0,16.0,6.0,0.0
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,9.0,0.0,1.7526,0.111111111111111,5.0,6.0,0.0,0.0,7.11111111111111,110.094997406006,40.0,0.0,40.769,3.2396694214876,3.24,0.0,2.0,1.0,9.0,1.0,4.0,9.0,1.0,0.0
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0,18.0,0.0,2.5478,0.0555555555555556,7.0,15.0,0.0,0.0,11.1111111111111,208.127994537354,88.0,0.0,58.808,4.3491124260355,52.58,0.0,1.86121256391527,2.0,18.0,4.0,6.0,16.0,1.0,2.0
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,1.0,8.0,0.0,0.6486,0.5,5.0,0.0,0.0,2.0,9.0,122.062997817993,34.0,2.0,33.0535,4.83950617283951,76.75,0.0,3.55555555555556,5.0,8.0,5.0,4.0,9.0,4.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,9.0,0.0,1.1462,0.555555555555556,6.0,0.0,0.0,0.0,10.0,136.065997123718,38.0,0.0,35.197,5.76,58.97,0.0,3.70247933884298,5.0,9.0,5.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,19.0,0.0,3.6422,0.210526315789474,11.0,10.0,0.0,1.0,14.409972299169,256.201996803284,90.0,1.0,71.0437,6.43786982248521,124.48,0.0,3.99583766909469,5.0,19.0,5.0,10.0,18.0,4.0,2.0
+InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,1.0,30.0,1.0,1.8128,0.166666666666667,14.0,12.0,0.0,2.0,22.68,385.673990249634,146.0,3.0,100.4916,9.87128177393186,119.25,1.0,5.3890306122449,6.0,30.0,7.0,13.0,28.0,5.0,1.0
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,2.0,8.0,0.0,-1.0472,0.5,6.0,0.0,0.0,2.0,9.0,124.054997444153,34.0,2.0,31.5176,4.83950617283951,73.13,0.0,4.5,5.0,8.0,5.0,5.0,9.0,4.0,0.0
+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%29,0.0,18.0,0.0,1.2375,0.0,7.0,15.0,0.0,2.0,11.1111111111111,202.155996322632,90.0,2.0,60.9574,4.03292181069959,70.35,0.0,1.76454293628809,3.0,18.0,4.0,6.0,16.0,0.0,2.0
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,8.0,2.0,0.7472,0.5,4.0,0.0,0.0,2.0,9.0,251.860996246338,36.0,2.0,44.1926,3.92,40.46,0.0,2.0,2.0,8.0,2.0,3.0,9.0,4.0,0.0
+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%2C7-10H2,2.0,27.0,0.0,2.5807,0.259259259259259,11.0,16.0,0.0,2.0,19.7530864197531,344.266994476318,128.0,2.0,98.0576,9.27392257121987,143.54,0.0,4.6464,7.0,27.0,6.0,10.0,25.0,7.0,2.0
+InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.0,15.0,0.0,1.1736,0.133333333333333,8.0,10.0,0.0,2.0,10.5155555555556,192.089996337891,72.0,2.0,43.2324,4.24489795918367,124.63,0.0,2.34319526627219,4.0,15.0,4.0,7.0,14.0,2.0,2.0
+InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,1.0,17.0,0.0,0.648,0.176470588235294,9.0,5.0,0.0,1.0,12.4567474048443,216.111995697021,80.0,1.0,51.7322,5.55765595463138,107.15,0.0,3.25,6.0,17.0,5.0,8.0,16.0,3.0,2.0
+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%2C2-5H3,0.0,30.0,0.0,1.5084,0.1,11.0,0.0,0.0,1.0,25.2622222222222,378.230990409851,146.0,1.0,102.4009,11.0394808004327,100.41,0.0,6.49108367626886,7.0,30.0,7.0,10.0,29.0,3.0,2.0
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,0.0,0.69598,0.0,3.0,0.0,0.0,0.0,4.0,50.0399990081787,10.0,0.0,15.81,3.0,23.79,0.0,4.0,1.0,3.0,1.0,2.0,4.0,0.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,4.0,1.0,1.9249,0.25,3.0,0.0,0.0,0.0,5.0,83.496997833252,16.0,0.0,25.19,2.25,0.0,0.0,4.0,0.0,4.0,0.0,2.0,5.0,1.0,0.0
+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%29,0.0,15.0,0.0,2.2471,0.133333333333333,8.0,10.0,0.0,2.0,10.5155555555556,206.161997795105,72.0,2.0,51.0484,4.24489795918367,126.84,0.0,2.34319526627219,3.0,15.0,3.0,7.0,14.0,2.0,2.0
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,9.0,0.0,1.2774,0.111111111111111,5.0,6.0,0.0,1.0,7.11111111111111,114.082997322083,40.0,0.0,37.4064,3.2396694214876,35.25,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,1.0,0.0
+InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,6.0,21.0,0.0,-4.0104,0.428571428571429,8.0,6.0,0.0,6.0,19.047619047619,288.134994506836,96.0,6.0,69.7788,9.9039780521262,169.77,0.0,5.0,12.0,21.0,12.0,7.0,21.0,9.0,1.0
+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%29,1.0,21.0,0.0,3.1476,0.142857142857143,12.0,6.0,0.0,2.0,16.3718820861678,254.183994293213,98.0,2.0,80.8015,7.85204081632653,74.05,0.0,5.37890625,5.0,21.0,5.0,11.0,20.0,3.0,0.0
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,15.0,0.0,4.5205,0.8,14.0,0.0,0.0,0.0,16.0,200.155995368958,60.0,0.0,70.269,13.0666666666667,32.67,0.0,13.0,3.0,15.0,3.0,13.0,16.0,12.0,0.0
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,2.0,1.464,0.333333333333333,3.0,0.0,0.0,0.0,4.0,94.9279975891113,10.0,0.0,21.44,3.0,0.0,0.0,4.0,0.0,3.0,0.0,2.0,4.0,1.0,0.0
+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%2C1-3H3,2.0,19.0,0.0,1.721,0.0,8.0,0.0,0.0,2.0,14.409972299169,236.137993812561,96.0,2.0,62.7916,5.17479191438763,83.83,0.0,2.28435455086258,5.0,19.0,5.0,7.0,18.0,0.0,1.0
+InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0,21.0,0.0,1.5788,0.0,8.0,12.0,0.0,3.0,13.9591836734694,248.148993492126,106.0,3.0,64.7434,5.080078125,94.83,0.0,2.08601177003169,5.0,21.0,5.0,7.0,19.0,0.0,0.0
+InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0,17.0,0.0,1.5341,0.0,7.0,15.0,0.0,2.0,10.1730103806228,188.148996353149,84.0,2.0,58.4254,3.7856,57.46,0.0,1.55555555555556,2.0,17.0,3.0,6.0,15.0,0.0,2.0
+InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,22.0,0.0,1.2413,0.318181818181818,11.0,12.0,0.0,1.0,17.3553719008264,262.206994056702,100.0,1.0,88.0927,9.20918367346939,29.8,0.0,5.9504132231405,3.0,22.0,3.0,10.0,21.0,7.0,1.0
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,17.0,4.0,5.9672,0.0588235294117647,9.0,12.0,0.0,0.0,12.4567474048443,285.943992614746,82.0,0.0,71.918,5.10416666666667,0.0,0.0,2.83111111111111,0.0,17.0,0.0,8.0,16.0,1.0,0.0
+InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,2.0,27.0,0.0,0.317300000000001,0.037037037037037,9.0,0.0,0.0,3.0,19.7530864197531,326.198991775513,134.0,3.0,87.2165,7.935,97.5,0.0,3.70408163265306,6.0,27.0,6.0,8.0,25.0,1.0,3.0
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,8.0,0.0,0.8676,0.125,5.0,0.0,0.0,0.0,6.125,104.067997932434,34.0,0.0,28.9052,3.11111111111111,32.67,0.0,1.8,3.0,8.0,3.0,4.0,8.0,1.0,1.0
+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%2C1-3H3,0.0,22.0,1.0,4.3374,0.227272727272727,13.0,12.0,0.0,0.0,17.3553719008264,287.636992454529,106.0,0.0,83.611,7.51300728407908,35.53,0.0,4.73338203067933,3.0,22.0,3.0,12.0,21.0,5.0,0.0
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,10.0,0.0,-0.3149,0.2,6.0,6.0,0.0,2.0,8.1,130.085997581482,44.0,1.0,35.8906,4.0,68.01,0.0,2.28571428571429,4.0,10.0,4.0,5.0,10.0,2.0,1.0
+InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0,54.0,0.0,8.3504,0.222222222222222,22.0,24.0,4.0,0.0,41.1694101508916,670.577987670898,264.0,2.0,196.6482,18.5562130177515,140.65,2.0,11.2753019575177,6.0,54.0,8.0,21.0,50.0,12.0,0.0
+InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,2.0,28.0,0.0,0.136600000000001,0.0357142857142857,9.0,0.0,0.0,2.0,20.7270408163265,342.197991371155,142.0,2.0,89.6208,7.78799351000541,122.49,0.0,3.68,7.0,28.0,7.0,8.0,26.0,1.0,3.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,38.0,0.0,4.2066,0.131578947368421,14.0,17.0,6.0,1.0,28.0193905817175,524.424993515015,196.0,4.0,118.6129,10.285,238.2,3.0,6.02770083102493,9.0,38.0,12.0,13.0,35.0,5.0,0.0
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,10.0,0.0,1.7579,0.1,5.0,6.0,0.0,0.0,5.76,112.086997032166,46.0,0.0,35.135,2.31952662721893,12.53,0.0,0.996539792387543,1.0,10.0,1.0,4.0,9.0,1.0,1.0
+InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0,14.0,1.0,0.6209,0.142857142857143,8.0,6.0,0.0,2.0,12.0714285714286,201.575996398926,64.0,2.0,54.7514,5.77777777777778,69.19,0.0,4.38781163434903,3.0,14.0,3.0,7.0,14.0,2.0,1.0
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,4.0,11.0,2.0,-0.7802,0.454545454545455,7.0,0.0,0.0,4.0,12.0,295.869995117188,50.0,4.0,51.6152,5.61224489795918,80.92,0.0,3.515625,4.0,11.0,4.0,6.0,12.0,5.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,9.0,0.0,1.4008,0.111111111111111,6.0,6.0,0.0,1.0,7.11111111111111,116.074996948242,40.0,1.0,34.6588,3.2396694214876,29.46,0.0,2.0,2.0,9.0,2.0,5.0,9.0,1.0,0.0
+InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,1.0,21.0,1.0,3.7262,0.19047619047619,9.0,12.0,0.0,2.0,16.3718820861678,273.633993148804,100.0,2.0,78.9475,7.31985731272295,53.31,0.0,3.81440443213296,3.0,21.0,3.0,8.0,20.0,4.0,0.0
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,4.0,1.0,2.1489,0.0,3.0,0.0,0.0,0.0,5.0,83.496997833252,16.0,0.0,25.284,2.25,0.0,0.0,4.0,0.0,4.0,0.0,2.0,5.0,0.0,0.0
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,10.0,0.0,2.57,0.7,8.0,0.0,0.0,0.0,11.0,140.10099697113,40.0,0.0,47.184,8.1,32.67,0.0,6.4,3.0,10.0,3.0,7.0,11.0,7.0,0.0
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,2.0,6.0,0.0,-1.0124,0.666666666666667,6.0,0.0,0.0,2.0,7.0,96.040997505188,22.0,2.0,24.9906,6.0,49.69,0.0,6.0,3.0,6.0,3.0,5.0,7.0,4.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.0,11.0,0.0,2.0001,0.0909090909090909,7.0,6.0,0.0,2.0,9.09090909090909,142.09299659729,50.0,2.0,43.5046,4.13265306122449,52.82,0.0,3.26530612244898,3.0,11.0,3.0,6.0,11.0,1.0,0.0
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,2.0,12.0,1.0,0.8494,0.416666666666667,7.0,0.0,0.0,2.0,13.0,197.536995887756,54.0,2.0,49.5606,6.45333333333333,85.49,0.0,5.33333333333333,6.0,12.0,6.0,6.0,13.0,5.0,0.0
+InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,1.0,13.0,0.0,2.6932,0.230769230769231,9.0,6.0,0.0,1.0,11.0769230769231,166.114995956421,58.0,1.0,53.0088,5.671875,41.82,0.0,4.1522491349481,3.0,13.0,3.0,8.0,13.0,3.0,0.0
+InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,22.0,1.0,2.3888,0.136363636363636,9.0,6.0,2.0,0.0,17.3553719008264,313.67699432373,110.0,1.0,75.9972,6.62993572084481,85.89,1.0,3.85484830458061,4.0,22.0,5.0,8.0,21.0,3.0,1.0
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,13.0,0.0,0.489099999999999,0.769230769230769,12.0,0.0,0.0,1.0,14.0,178.125995635986,52.0,1.0,57.1356,11.0769230769231,67.77,1.0,13.0909090909091,1.0,13.0,2.0,11.0,14.0,10.0,0.0
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,18.0,0.0,4.168,0.166666666666667,11.0,12.0,0.0,0.0,13.4320987654321,210.174995422363,82.0,0.0,71.387,6.80529300567108,27.96,0.0,4.30178326474623,3.0,18.0,3.0,10.0,17.0,3.0,0.0
+InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,0.0,15.0,0.0,1.4666,0.133333333333333,8.0,10.0,0.0,1.0,10.5155555555556,194.08199596405,72.0,1.0,42.4868,4.24489795918367,118.11,0.0,2.34319526627219,5.0,15.0,5.0,7.0,14.0,2.0,2.0
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,8.0,0.0,0.851,0.0,4.0,6.0,0.0,2.0,6.125,100.079998016357,36.0,0.0,35.2668,2.52,52.04,0.0,1.48760330578512,2.0,8.0,2.0,3.0,8.0,0.0,0.0
+InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0,27.0,0.0,3.2375,0.333333333333333,8.0,12.0,0.0,1.0,22.2908093278464,322.257991790771,128.0,1.0,108.5327,10.518626734843,30.74,0.0,5.51770095793419,2.0,27.0,2.0,7.0,26.0,9.0,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,1.0,9.0,0.0,1.1186,0.444444444444444,5.0,0.0,0.0,2.0,10.0,134.073997497559,40.0,2.0,37.6945,4.7603305785124,76.75,0.0,4.48,5.0,9.0,5.0,4.0,10.0,4.0,0.0
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,7.0,0.0,1.0921,0.142857142857143,4.0,5.0,0.0,0.0,5.14285714285714,92.0529975891113,30.0,0.0,24.0955,2.34375,30.21,0.0,1.18518518518519,1.0,7.0,2.0,3.0,7.0,1.0,1.0
+InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.0,19.0,2.0,-0.1265,0.421052631578947,11.0,6.0,0.0,1.0,17.0526315789474,287.06099319458,86.0,1.0,78.3026,9.03125,71.01,1.0,5.87755102040816,2.0,19.0,3.0,10.0,19.0,8.0,0.0
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,10.0,0.0,2.3218,0.0,4.0,0.0,0.0,0.0,8.1,124.097996711731,50.0,0.0,41.779,2.56,17.07,0.0,2.28571428571429,1.0,10.0,1.0,3.0,10.0,0.0,0.0
+InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0,32.0,0.0,5.8558,0.125,13.0,17.0,4.0,1.0,24.638671875,432.34999370575,164.0,3.0,106.4566,9.0944,176.11,2.0,5.50676378772112,7.0,32.0,9.0,12.0,30.0,4.0,0.0
+InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0,20.0,6.0,0.5641,0.1,6.0,0.0,0.0,0.0,15.39,384.812990188599,112.0,2.0,68.704,4.01388888888889,80.26,2.0,1.36979785969084,2.0,20.0,4.0,5.0,19.0,2.0,0.0
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,1.0,11.0,0.0,2.0429,0.636363636363636,8.0,0.0,0.0,2.0,12.0,158.095996856689,46.0,2.0,46.9985,7.63888888888889,76.75,0.0,6.25,5.0,11.0,5.0,7.0,12.0,7.0,0.0
+InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,1.0,14.0,0.0,-2.3458,0.5,10.0,0.0,0.0,2.0,15.0,204.100996017456,62.0,2.0,52.2264,8.18685121107266,133.03,1.0,6.9757785467128,6.0,14.0,7.0,9.0,15.0,7.0,0.0
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,16.0,0.0,3.4349,0.0625,6.0,6.0,0.0,0.0,11.484375,188.144995689392,80.0,0.0,59.2462,4.10763888888889,32.67,0.0,1.96875,3.0,16.0,3.0,5.0,15.0,1.0,1.0
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,12.0,0.0,2.422,0.0,6.0,11.0,0.0,1.0,7.63888888888889,134.116996765137,56.0,0.0,48.3604,3.1640625,26.02,0.0,1.6,1.0,12.0,1.0,5.0,11.0,0.0,0.0
+InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.0,19.0,0.0,3.0257,0.105263157894737,9.0,15.0,0.0,0.0,12.0554016620499,222.138995170593,92.0,0.0,61.716,4.93827160493827,76.26,0.0,2.29072315558802,3.0,19.0,3.0,8.0,17.0,2.0,3.0
+InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.0,48.0,2.0,10.4663,0.291666666666667,25.0,6.0,0.0,0.0,35.3107638888889,585.339984893799,236.0,0.0,186.725,15.48,29.54,0.0,7.84765625,3.0,48.0,3.0,24.0,44.0,14.0,0.0
+InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,5.0,17.0,0.0,-2.8439,0.470588235294118,10.0,0.0,0.0,5.0,18.0,250.101994514465,78.0,5.0,58.58,8.99173553719008,163.25,0.0,5.68047337278106,10.0,17.0,10.0,9.0,18.0,8.0,0.0
+InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0,25.0,0.0,3.7177,0.52,16.0,6.0,0.0,0.0,20.3136,308.203991889954,110.0,0.0,92.762,12.3688888888889,46.15,0.0,7.42439737034332,5.0,25.0,5.0,15.0,24.0,13.0,1.0
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,7.0,0.0,0.7015,0.142857142857143,4.0,0.0,0.0,0.0,5.14285714285714,92.0569982528687,30.0,0.0,24.3822,2.34375,32.67,0.0,1.18518518518519,3.0,7.0,3.0,3.0,7.0,1.0,1.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,8.0,0.0,0.6331,0.125,5.0,0.0,0.0,0.0,6.125,108.055997848511,34.0,0.0,25.4672,3.11111111111111,41.9,0.0,1.8,4.0,8.0,4.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,15.0,0.0,3.8223,0.0666666666666667,8.0,0.0,0.0,0.0,13.0666666666667,188.144995689392,62.0,0.0,61.3182,9.2421875,32.67,0.0,6.9757785467128,3.0,15.0,3.0,7.0,15.0,1.0,1.0
+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%2C4-5H2,1.0,24.0,2.0,0.735799999999999,0.208333333333333,9.0,16.0,0.0,1.0,16.84375,294.179993629456,116.0,1.0,70.2988,7.26643598615917,81.65,0.0,4.11032990805841,5.0,24.0,7.0,8.0,22.0,5.0,2.0
+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%29,1.0,14.0,0.0,1.1273,0.285714285714286,9.0,5.0,0.0,3.0,12.0714285714286,192.089996337891,64.0,3.0,48.6152,5.77777777777778,127.43,0.0,4.38781163434903,6.0,14.0,5.0,8.0,14.0,4.0,1.0
+InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.0,19.0,0.0,1.7786,0.157894736842105,10.0,6.0,0.0,0.0,14.409972299169,230.161994934082,90.0,0.0,64.4639,6.43786982248521,52.98,0.0,3.32179930795848,5.0,19.0,5.0,9.0,18.0,3.0,1.0
+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%29,2.0,23.0,0.0,2.7788,0.173913043478261,10.0,11.0,0.0,2.0,18.3402646502836,296.157994270325,110.0,2.0,77.1466,8.203125,162.81,0.0,5.55149744338934,9.0,23.0,8.0,9.0,22.0,4.0,2.0
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,17.0,2.0,3.8248,0.0588235294117647,9.0,12.0,0.0,2.0,12.4567474048443,243.05199432373,82.0,0.0,70.7228,5.10416666666667,52.04,0.0,2.83111111111111,2.0,17.0,2.0,8.0,16.0,1.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,10.0,0.0,2.4264,0.1,6.0,6.0,0.0,0.0,8.1,130.081996917725,46.0,0.0,40.001,3.40828402366864,45.82,0.0,2.28571428571429,2.0,10.0,0.0,5.0,10.0,1.0,0.0
+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%2918,0.0,26.0,12.0,6.223,0.0,6.0,0.0,0.0,0.0,14.3520710059172,545.545986175537,172.0,0.0,97.546,2.33333333333333,0.0,0.0,0.478710002519526,0.0,26.0,0.0,5.0,22.0,0.0,0.0
+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%29,0.0,18.0,0.0,0.0883,0.111111111111111,8.0,11.0,0.0,0.0,13.4320987654321,220.142994880676,88.0,1.0,61.431,5.32544378698225,75.02,1.0,2.56,3.0,18.0,5.0,7.0,17.0,2.0,2.0
+InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.0,16.0,0.0,2.1201,0.1875,9.0,10.0,0.0,2.0,11.484375,220.168997764587,76.0,1.0,56.4481,4.88842975206612,138.14,0.0,2.57142857142857,5.0,16.0,5.0,8.0,15.0,3.0,2.0
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.0,0.0,0.7355,0.5,5.0,0.0,0.0,0.0,7.0,92.0529975891113,24.0,0.0,26.83,4.16666666666667,26.3,0.0,3.84,2.0,6.0,2.0,4.0,7.0,3.0,0.0
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,7.0,2.0,-0.0213,0.571428571428571,6.0,0.0,0.0,1.0,8.0,144.96799659729,28.0,1.0,40.1947,5.14285714285714,4.44,0.0,5.0,0.0,7.0,0.0,5.0,8.0,4.0,0.0
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,2.0,8.0,0.0,-1.0456,0.625,6.0,0.0,0.0,2.0,9.0,124.054997444153,32.0,2.0,31.5396,6.125,73.13,0.0,4.5,5.0,8.0,5.0,5.0,9.0,5.0,0.0
+InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,3.0,49.0,0.0,-3.49139999999999,0.63265306122449,21.0,0.0,0.0,4.0,50.0,662.365983009338,226.0,7.0,170.6585,27.5625,301.45,4.0,24.1229672532858,11.0,49.0,15.0,20.0,50.0,31.0,0.0
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,2.0,10.0,0.0,-0.491,0.6,7.0,0.0,0.0,2.0,11.0,148.076996803284,42.0,2.0,40.6576,6.69421487603306,73.13,0.0,5.28925619834711,5.0,10.0,5.0,6.0,11.0,6.0,0.0
+InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.0,27.0,0.0,4.45,0.0740740740740741,12.0,0.0,0.0,0.0,17.4156378600823,300.2279920578,140.0,0.0,92.264,6.02055164954029,43.37,0.0,2.64412070759625,3.0,27.0,3.0,11.0,24.0,2.0,0.0
+InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,20.0,4.0,6.1982,0.0,9.0,12.0,0.0,0.0,13.005,317.94199180603,100.0,0.0,73.072,4.83555555555556,18.46,0.0,2.4,2.0,20.0,2.0,8.0,18.0,0.0,1.0
+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%2C17H2,0.0,21.0,2.0,3.5692,0.0,8.0,12.0,0.0,1.0,13.9591836734694,373.966993331909,106.0,0.0,79.5614,5.080078125,60.16,0.0,2.08601177003169,3.0,21.0,3.0,7.0,19.0,0.0,0.0
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,8.0,0.0,0.4709,0.0,4.0,6.0,0.0,2.0,6.125,124.123999595642,36.0,2.0,30.9488,2.52,84.81,0.0,1.8,4.0,8.0,4.0,3.0,8.0,0.0,1.0
+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%29,5.0,20.0,1.0,-2.0775,0.3,11.0,0.0,0.0,5.0,18.05,297.565993309021,94.0,5.0,67.052,8.44444444444444,155.41,0.0,4.49632653061224,10.0,20.0,10.0,10.0,20.0,6.0,1.0
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.0,1.3176,0.333333333333333,6.0,0.0,0.0,0.0,7.0,88.0649976730347,22.0,0.0,30.018,6.0,17.07,0.0,6.0,1.0,6.0,1.0,5.0,7.0,2.0,0.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,6.0,0.0,0.47078,0.333333333333333,4.0,0.0,0.0,0.0,7.0,94.0529985427856,24.0,0.0,23.788,4.16666666666667,56.46,0.0,2.66666666666667,4.0,6.0,4.0,3.0,7.0,2.0,0.0
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,5.0,0.0,0.6195,0.4,4.0,0.0,0.0,0.0,6.0,80.0459985733032,20.0,0.0,24.099,3.2,32.67,0.0,3.0,3.0,5.0,3.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,19.0,2.0,2.2551,0.210526315789474,10.0,6.0,0.0,0.0,14.409972299169,275.045992851257,98.0,1.0,68.6375,4.83555555555556,49.36,1.0,2.96296296296296,2.0,19.0,3.0,9.0,18.0,4.0,0.0
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0,16.0,0.0,3.1682,0.0,7.0,15.0,0.0,1.0,9.2421875,174.13799571991,78.0,0.0,58.1324,3.53875236294896,39.16,0.0,1.546875,1.0,16.0,2.0,6.0,14.0,0.0,1.0
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,5.0,0.0,0.2629,0.2,3.0,0.0,0.0,0.0,6.0,84.0339984893799,22.0,0.0,22.849,2.22222222222222,49.06,0.0,3.0,3.0,5.0,1.0,2.0,6.0,1.0,0.0
+InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0,21.0,1.0,4.4678,0.428571428571429,14.0,6.0,0.0,0.0,19.047619047619,311.680994033813,98.0,0.0,86.1335,9.20918367346939,63.97,0.0,7.705112960761,4.0,21.0,4.0,13.0,21.0,9.0,0.0
+InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0,21.0,0.0,1.5062,0.285714285714286,9.0,12.0,0.0,1.0,16.3718820861678,248.199994087219,98.0,1.0,82.8967,7.85204081632653,26.56,0.0,4.49632653061224,2.0,21.0,2.0,8.0,20.0,6.0,1.0
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,1.0,11.0,0.0,0.4927,0.454545454545455,7.0,0.0,0.0,1.0,12.0,162.083996772766,48.0,1.0,43.7868,6.50887573964497,82.33,0.0,5.32544378698225,6.0,11.0,6.0,6.0,12.0,5.0,0.0
+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%2B1,1.0,18.0,0.0,1.5889,0.222222222222222,9.0,11.0,0.0,3.0,13.4320987654321,222.138995170593,84.0,3.0,60.1683,6.25,95.27,0.0,3.72889417360285,4.0,18.0,6.0,8.0,17.0,4.0,1.0
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,3.0,2.0,1.3824,0.0,3.0,0.0,0.0,0.0,4.0,94.9279975891113,10.0,0.0,19.482,3.0,0.0,0.0,4.0,0.0,3.0,0.0,2.0,4.0,0.0,0.0
+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%2B1,0.0,51.0,0.0,8.2844,0.215686274509804,22.0,24.0,4.0,0.0,38.2360630526721,632.548988342285,248.0,2.0,182.3212,17.4798273597298,137.41,2.0,10.5217391304348,5.0,51.0,7.0,21.0,47.0,11.0,0.0
+InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0,38.0,0.0,4.1754,0.131578947368421,14.0,17.0,6.0,1.0,28.0193905817175,524.424993515015,196.0,4.0,119.2899,10.285,238.2,3.0,6.02770083102493,9.0,38.0,12.0,13.0,35.0,5.0,0.0
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,14.0,2.0,1.8219,0.357142857142857,8.0,0.0,0.0,1.0,12.0714285714286,245.968996047974,64.0,1.0,56.9714,5.77777777777778,51.38,0.0,3.27272727272727,4.0,14.0,4.0,7.0,14.0,5.0,1.0
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0,13.0,0.0,2.1438,0.153846153846154,7.0,6.0,0.0,0.0,8.59171597633136,152.107995986938,60.0,0.0,46.466,3.80622837370242,18.46,0.0,1.8595041322314,2.0,13.0,2.0,6.0,12.0,2.0,1.0
+InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,1.0,20.0,0.0,0.6506,0.25,12.0,5.0,0.0,1.0,15.39,256.132994651794,94.0,1.0,61.4452,7.1358024691358,115.1,0.0,3.98615916955017,7.0,20.0,6.0,11.0,19.0,5.0,2.0
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,8.0,0.0,1.5772,0.0,4.0,6.0,0.0,1.0,6.125,98.0839977264404,36.0,0.0,35.5914,2.52,26.02,0.0,1.48760330578512,1.0,8.0,1.0,3.0,8.0,0.0,0.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,1.0,8.0,0.0,-0.3277,0.125,5.0,0.0,0.0,1.0,6.125,108.055997848511,36.0,1.0,25.772,2.52,52.9,0.0,1.48760330578512,4.0,8.0,4.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,3.0,11.0,0.0,-1.2962,0.545454545454545,7.0,0.0,0.0,3.0,12.0,164.075996398926,48.0,3.0,42.1414,6.50887573964497,93.36,0.0,6.25,6.0,11.0,6.0,6.0,12.0,6.0,0.0
+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%29,1.0,19.0,0.0,3.8657,0.0526315789473684,9.0,12.0,0.0,1.0,12.0554016620499,210.170994758606,92.0,1.0,70.0818,4.93827160493827,32.59,0.0,2.41975308641975,2.0,19.0,2.0,8.0,17.0,1.0,0.0
+InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,24.0,0.0,4.0005,0.375,14.0,12.0,0.0,0.0,19.3263888888889,292.204992294312,108.0,0.0,87.194,10.78,52.6,0.0,6.42804967129291,4.0,24.0,4.0,13.0,23.0,9.0,0.0
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,8.0,0.0,2.249,0.125,5.0,6.0,0.0,0.0,6.125,96.0879974365234,34.0,0.0,35.82,3.11111111111111,0.0,0.0,1.8,0.0,8.0,0.0,4.0,8.0,1.0,0.0
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,9.0,0.0,2.3929,0.111111111111111,5.0,6.0,0.0,0.0,7.11111111111111,114.082997322083,40.0,0.0,36.634,3.2396694214876,29.43,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,1.0,0.0
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,1.3584,0.333333333333333,3.0,0.0,0.0,0.0,4.0,48.0439987182617,10.0,0.0,20.394,3.0,0.0,0.0,4.0,0.0,3.0,0.0,2.0,4.0,1.0,0.0
+InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0,28.0,0.0,4.0633,0.0714285714285714,12.0,0.0,0.0,0.0,18.3673469387755,312.238991737366,144.0,0.0,95.423,6.55785123966942,43.37,0.0,2.74934911242604,3.0,28.0,3.0,11.0,25.0,2.0,0.0
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,16.0,1.0,3.7145,0.125,10.0,12.0,0.0,1.0,11.484375,209.5909948349,74.0,0.0,62.3804,5.36507936507936,35.25,0.0,3.5,2.0,16.0,2.0,9.0,15.0,2.0,0.0
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,6.0,5.0,2.3524,0.166666666666667,3.0,0.0,0.0,0.0,7.0,151.921995162964,30.0,0.0,21.549,1.85185185185185,0.0,0.0,2.66666666666667,0.0,6.0,0.0,2.0,7.0,1.0,0.0
+InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.0,22.0,3.0,3.7586,0.136363636363636,10.0,12.0,0.0,1.0,14.9173553719008,267.164992332458,110.0,1.0,69.3687,5.65289256198347,29.1,0.0,3.12244897959184,2.0,22.0,2.0,9.0,20.0,3.0,0.0
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,3.0,0.0,0.4161,0.0,2.0,0.0,0.0,0.0,4.0,58.015998840332,12.0,0.0,15.086,1.33333333333333,45.82,0.0,0.0,2.0,3.0,0.0,1.0,4.0,0.0,0.0
+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%2C1-3H3,0.0,32.0,0.0,3.0236,0.09375,10.0,16.0,0.0,1.0,19.93359375,368.211990356445,162.0,1.0,98.6928,7.6018325697626,96.59,0.0,2.92590027700831,7.0,32.0,8.0,9.0,28.0,3.0,3.0
+InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.0,15.0,0.0,2.2279,0.133333333333333,7.0,6.0,0.0,0.0,10.5155555555556,178.129996299744,68.0,0.0,51.1102,5.18559556786704,45.56,0.0,2.5344,4.0,15.0,4.0,6.0,14.0,2.0,2.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,11.0,0.0,1.4058,0.0909090909090909,6.0,6.0,0.0,2.0,9.09090909090909,148.076996803284,52.0,1.0,41.3412,3.6,92.07,0.0,2.21453287197232,4.0,11.0,2.0,5.0,11.0,1.0,0.0
+InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.0,30.0,0.0,1.5463,0.2,16.0,12.0,2.0,2.0,22.68,384.287993431091,144.0,3.0,100.5129,10.3469387755102,149.03,1.0,6.49750096116878,8.0,30.0,9.0,15.0,28.0,6.0,1.0
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,11.0,0.0,2.2469,0.181818181818182,7.0,6.0,0.0,0.0,9.09090909090909,138.108997344971,48.0,0.0,44.645,4.79289940828402,27.96,0.0,3.78698224852071,3.0,11.0,3.0,6.0,11.0,2.0,0.0
+InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,24.0,0.0,1.988,0.0416666666666667,10.0,17.0,0.0,5.0,16.84375,292.157992362976,120.0,5.0,76.244,6.48148148148148,131.36,0.0,3.16534777176177,6.0,24.0,7.0,9.0,22.0,1.0,1.0
+InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.0,25.0,10.0,4.6182,0.0,6.0,0.0,0.0,0.0,13.44,490.638987541199,164.0,0.0,88.116,2.22222222222222,17.07,0.0,0.45,1.0,25.0,1.0,5.0,21.0,0.0,0.0
+InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0,25.0,0.0,3.8385,0.12,11.0,12.0,0.0,1.0,17.8112,294.204993247986,120.0,1.0,90.6437,7.92,87.28,0.0,4.15879017013232,5.0,25.0,3.0,10.0,23.0,3.0,0.0
+InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.0,18.0,0.0,2.2385,0.333333333333333,10.0,6.0,0.0,0.0,16.0555555555556,228.161993980408,86.0,1.0,70.1195,6.9632,49.36,1.0,5.26748971193416,2.0,18.0,3.0,9.0,18.0,6.0,0.0
+InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.0,19.0,0.0,2.0442,0.0,8.0,12.0,0.0,1.0,12.0554016620499,214.158994674683,94.0,0.0,64.1614,4.59183673469388,60.16,0.0,1.96,3.0,19.0,3.0,7.0,17.0,0.0,0.0
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,9.0,0.0,2.6118,0.0,5.0,6.0,0.0,0.0,7.11111111111111,108.098997116089,42.0,0.0,40.653,2.72222222222222,0.0,0.0,1.70414201183432,0.0,9.0,0.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,2.0,12.0,1.0,0.5034,0.5,8.0,0.0,0.0,2.0,13.0,197.536995887756,52.0,2.0,49.8326,7.40816326530612,85.49,0.0,6.12244897959184,6.0,12.0,6.0,7.0,13.0,6.0,0.0
+InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,1.0,25.0,0.0,1.3205,0.0,10.0,12.0,0.0,5.0,15.5232,288.169992446899,130.0,5.0,75.535,5.25,110.38,0.0,2.25921521997622,6.0,25.0,6.0,9.0,22.0,0.0,1.0
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,1.0,1.4012,0.0,2.0,0.0,0.0,0.0,3.0,103.925998687744,6.0,0.0,19.468,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,17.0,0.0,2.5858,0.352941176470588,9.0,6.0,0.0,0.0,15.0588235294118,224.130994796753,78.0,0.0,61.788,7.43801652892562,68.2,0.0,5.0176,6.0,17.0,6.0,8.0,17.0,6.0,0.0
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.0,0.0,1.2796,0.0,2.0,5.0,0.0,0.0,3.2,64.0429983139038,20.0,0.0,18.708,1.44,13.14,0.0,0.64,0.0,5.0,1.0,1.0,5.0,0.0,1.0
+InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.0,21.0,0.0,0.113599999999999,0.0952380952380952,8.0,11.0,0.0,0.0,13.9591836734694,250.144993782043,104.0,1.0,65.022,5.41311134235172,80.59,1.0,2.3801652892562,4.0,21.0,6.0,7.0,19.0,2.0,2.0
+InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0,17.0,0.0,2.4918,0.117647058823529,10.0,12.0,0.0,3.0,12.4567474048443,202.155996322632,78.0,2.0,61.6778,6.07438016528926,90.38,0.0,3.76923076923077,4.0,17.0,4.0,9.0,16.0,2.0,1.0
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,6.0,0.0,-0.3602,0.0,3.0,0.0,0.0,2.0,4.16666666666667,96.1140003204346,26.0,2.0,23.9281,1.63265306122449,63.19,0.0,0.979591836734694,3.0,6.0,3.0,2.0,6.0,0.0,1.0
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,2.0,9.0,0.0,-0.155,0.555555555555556,6.0,0.0,0.0,3.0,10.0,138.061997413635,38.0,3.0,34.5593,5.76,96.98,0.0,4.48,6.0,9.0,6.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,9.0,5.0,4.581,0.111111111111111,5.0,0.0,0.0,0.0,10.0,237.319993972778,42.0,0.0,48.991,4.0,0.0,0.0,3.11111111111111,0.0,9.0,0.0,4.0,10.0,1.0,0.0
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,11.0,0.0,1.4058,0.0909090909090909,5.0,6.0,0.0,2.0,9.09090909090909,148.076996803284,52.0,1.0,41.3412,3.6,92.07,0.0,2.21453287197232,4.0,11.0,2.0,4.0,11.0,1.0,0.0
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,5.0,0.0,0.0806800000000001,0.2,4.0,0.0,0.0,0.0,6.0,82.0419988632202,20.0,0.0,19.171,3.2,56.46,0.0,3.0,4.0,5.0,4.0,3.0,6.0,1.0,0.0
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,6.0,0.0,0.4636,0.166666666666667,4.0,0.0,0.0,1.0,7.0,108.125,26.0,1.0,36.032,3.06122448979592,54.4,0.0,2.66666666666667,3.0,6.0,3.0,3.0,7.0,1.0,0.0
+InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,1.0,24.0,0.0,2.6158,0.166666666666667,11.0,16.0,0.0,2.0,16.84375,304.245995521545,114.0,2.0,85.7445,7.71349862258953,135.33,0.0,3.92561983471074,5.0,24.0,4.0,10.0,22.0,4.0,2.0
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,16.0,0.0,4.5446,0.75,10.0,0.0,0.0,0.0,17.0,239.10199546814,68.0,0.0,70.1865,11.1111111111111,54.57,0.0,9.679012345679,4.0,16.0,4.0,9.0,17.0,12.0,0.0
+InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.0,24.0,0.0,4.5228,0.166666666666667,13.0,17.0,0.0,0.0,16.84375,274.217993736267,112.0,0.0,91.311,8.203125,45.56,0.0,4.30839002267574,4.0,24.0,4.0,12.0,22.0,4.0,1.0
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,5.0,4.0,1.7875,0.2,3.0,0.0,0.0,0.0,6.0,116.468996047974,24.0,0.0,16.775,1.63265306122449,0.0,0.0,5.33333333333333,0.0,5.0,0.0,2.0,6.0,1.0,0.0
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,9.0,0.0,2.118,0.111111111111111,5.0,6.0,0.0,0.0,7.11111111111111,118.070997238159,40.0,0.0,35.264,3.2396694214876,45.82,0.0,2.0,2.0,9.0,0.0,4.0,9.0,1.0,0.0
+InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,1.0,16.0,0.0,0.4931,0.25,8.0,6.0,0.0,4.0,14.0625,206.135994911194,78.0,3.0,63.4108,5.55765595463138,77.3,0.0,5.26446280991736,3.0,16.0,3.0,7.0,16.0,4.0,0.0
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,9.0,0.0,0.9871,0.111111111111111,5.0,5.0,0.0,2.0,7.11111111111111,142.118999481201,42.0,2.0,33.3464,2.72222222222222,113.7,0.0,1.70414201183432,3.0,9.0,2.0,4.0,9.0,1.0,1.0
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,8.0,0.0,-0.0621,0.125,5.0,0.0,0.0,0.0,6.125,108.055997848511,34.0,0.0,25.9672,3.11111111111111,41.9,0.0,1.8,4.0,8.0,4.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,10.0,0.0,2.4328,0.0,4.0,10.0,0.0,0.0,5.76,112.086997032166,46.0,0.0,36.214,2.31952662721893,13.14,0.0,0.996539792387543,0.0,10.0,1.0,3.0,9.0,0.0,1.0
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,8.0,0.0,1.7898,0.625,6.0,0.0,0.0,0.0,9.0,116.078997612,32.0,0.0,37.95,6.125,32.67,0.0,4.5,3.0,8.0,3.0,5.0,9.0,5.0,0.0
+InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0,20.0,0.0,3.4094,0.2,12.0,12.0,0.0,0.0,15.39,232.200994491577,94.0,0.0,84.344,7.1358024691358,6.48,0.0,4.5,2.0,20.0,2.0,11.0,19.0,4.0,0.0
+InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,15.0,0.0,1.0762,0.133333333333333,7.0,6.0,0.0,0.0,10.5155555555556,182.11799621582,70.0,0.0,49.7922,4.68,58.13,0.0,2.34319526627219,4.0,15.0,4.0,6.0,14.0,2.0,2.0
+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%29,1.0,17.0,0.0,3.0523,0.176470588235294,10.0,10.0,0.0,1.0,12.4567474048443,234.171997070312,80.0,1.0,59.4188,5.55765595463138,132.68,0.0,3.02972651605232,5.0,17.0,5.0,9.0,16.0,3.0,2.0
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,3.0,1.0,0.8291,0.333333333333333,3.0,0.0,0.0,0.0,4.0,75.4739980697632,10.0,0.0,17.729,3.0,9.23,0.0,4.0,1.0,3.0,1.0,2.0,4.0,1.0,0.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,10.0,0.0,0.1478,0.5,6.0,0.0,0.0,0.0,11.0,148.076996803284,44.0,0.0,38.73,5.625,66.81,0.0,6.4,5.0,10.0,5.0,5.0,11.0,5.0,0.0
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,5.0,2.0,-0.46,0.2,3.0,0.0,0.0,0.0,6.0,126.925996780396,22.0,1.0,21.1875,2.22222222222222,40.13,1.0,3.0,1.0,5.0,2.0,2.0,6.0,1.0,0.0
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,13.0,0.0,2.3678,0.153846153846154,7.0,6.0,0.0,0.0,8.59171597633136,152.107995986938,60.0,0.0,46.56,3.80622837370242,18.46,0.0,1.8595041322314,2.0,13.0,2.0,6.0,12.0,2.0,1.0
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,10.0,0.0,0.8596,0.1,6.0,6.0,0.0,2.0,8.1,128.089997291565,46.0,0.0,41.8188,3.40828402366864,61.27,0.0,1.99111111111111,3.0,10.0,3.0,5.0,10.0,1.0,0.0
+InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.0,18.0,2.0,3.7486,0.111111111111111,10.0,12.0,0.0,2.0,13.4320987654321,255.062994003296,86.0,0.0,74.5348,5.76,52.04,0.0,3.48444444444444,2.0,18.0,2.0,9.0,17.0,2.0,0.0
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,1.0,9.0,0.0,1.2627,0.555555555555556,6.0,0.0,0.0,2.0,10.0,134.073997497559,38.0,2.0,37.7645,5.76,76.75,0.0,4.48,5.0,9.0,5.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,10.0,0.0,1.5858,0.1,6.0,6.0,0.0,1.0,8.1,126.093997001648,46.0,0.0,42.1434,3.40828402366864,35.25,0.0,1.99111111111111,2.0,10.0,2.0,5.0,10.0,1.0,0.0
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,16.0,1.0,3.0605,0.3125,10.0,6.0,0.0,0.0,14.0625,227.581994056702,76.0,0.0,62.792,6.07438016528926,35.53,0.0,4.42361111111111,3.0,16.0,3.0,9.0,16.0,5.0,0.0
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,12.0,0.0,3.3502,0.75,10.0,0.0,0.0,0.0,13.0,164.122996330261,48.0,0.0,56.418,10.0833333333333,32.67,0.0,8.33333333333333,3.0,12.0,3.0,9.0,13.0,9.0,0.0
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,9.0,1.0,1.5044,0.0,5.0,6.0,0.0,2.0,7.11111111111111,135.532997131348,42.0,0.0,40.2768,2.72222222222222,52.04,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,9.0,0.0,1.4062,0.0,5.0,6.0,0.0,2.0,7.11111111111111,116.074996948242,42.0,2.0,34.5086,2.72222222222222,40.46,0.0,1.70414201183432,2.0,9.0,2.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,5.0,0.0,0.9366,0.4,4.0,0.0,0.0,0.0,6.0,102.992999076843,20.0,0.0,21.6245,3.2,69.67,0.0,3.0,3.0,5.0,3.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0,19.0,0.0,2.0479,0.0526315789473684,9.0,16.0,0.0,2.0,12.0554016620499,212.17099571228,92.0,2.0,66.3554,4.93827160493827,57.46,0.0,2.29072315558802,2.0,19.0,3.0,8.0,17.0,1.0,2.0
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,1.0,8.0,0.0,0.1481,0.625,6.0,0.0,0.0,1.0,9.0,120.066997528076,32.0,1.0,34.6508,6.125,52.9,0.0,4.5,4.0,8.0,4.0,5.0,9.0,5.0,0.0
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.0,0.0,0.4051,0.0,2.0,0.0,0.0,0.0,2.25,52.0319986343384,18.0,0.0,15.414,0.48,12.53,0.0,0.16,1.0,4.0,1.0,1.0,4.0,0.0,1.0
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,2.0,11.0,0.0,-2.4155,0.545454545454545,8.0,0.0,0.0,3.0,12.0,164.075996398926,48.0,2.0,42.283,6.50887573964497,103.57,0.0,6.25,5.0,11.0,5.0,7.0,12.0,6.0,0.0
+InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,1.0,15.0,0.0,1.5084,0.4,10.0,6.0,0.0,1.0,13.0666666666667,194.128995895386,66.0,1.0,56.8558,7.30246913580247,65.79,0.0,5.04,5.0,15.0,5.0,9.0,15.0,6.0,1.0
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,8.0,0.0,-0.1122,0.0,4.0,6.0,0.0,2.0,6.125,108.055997848511,36.0,2.0,25.3616,2.52,66.24,0.0,1.8,4.0,8.0,4.0,3.0,8.0,0.0,1.0
+InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,1.0,18.0,0.0,1.0365,0.166666666666667,10.0,5.0,0.0,1.0,13.4320987654321,228.122995376587,86.0,1.0,56.3272,5.76,107.15,0.0,3.48444444444444,6.0,18.0,5.0,9.0,17.0,3.0,2.0
+InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0,22.0,1.0,2.7778,0.363636363636364,12.0,12.0,0.0,1.0,17.3553719008264,281.656992912292,98.0,1.0,90.2287,9.9039780521262,13.67,0.0,6.328125,1.0,22.0,1.0,11.0,21.0,8.0,0.0
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,15.0,0.0,4.102,0.133333333333333,9.0,12.0,0.0,0.0,10.5155555555556,172.14599609375,66.0,0.0,57.06,5.77777777777778,24.72,0.0,3.59183673469388,2.0,15.0,2.0,8.0,14.0,2.0,0.0
+InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.0,19.0,6.0,7.274,0.0526315789473684,9.0,12.0,0.0,0.0,14.409972299169,356.849990844727,94.0,0.0,81.938,5.55102040816327,0.0,0.0,2.65927977839335,0.0,19.0,0.0,8.0,18.0,1.0,0.0
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,5.0,2.0,2.0202,0.4,5.0,0.0,0.0,0.0,6.0,118.949996948242,18.0,0.0,30.58,5.0,0.0,0.0,5.33333333333333,0.0,5.0,0.0,4.0,6.0,2.0,0.0
+InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0,18.0,0.0,2.7455,0.0,7.0,15.0,0.0,3.0,11.1111111111111,198.163995742798,90.0,3.0,65.4841,4.03292181069959,55.43,0.0,1.67521367521368,1.0,18.0,1.0,6.0,16.0,0.0,2.0
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,9.0,0.0,-1.8906,0.0,4.0,6.0,0.0,6.0,7.11111111111111,120.074998855591,42.0,6.0,27.0582,2.72222222222222,118.92,0.0,2.0,3.0,9.0,3.0,3.0,9.0,0.0,1.0
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.0,1.5248,0.0,2.0,0.0,0.0,0.0,3.0,103.925998687744,6.0,0.0,19.124,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,1.0,1.3687,0.0,2.0,0.0,0.0,0.0,3.0,59.4749984741211,6.0,0.0,16.05,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,6.0,0.0,1.6866,0.0,3.0,6.0,0.0,0.0,4.16666666666667,72.0659980773926,24.0,0.0,26.442,2.22222222222222,0.0,0.0,1.33333333333333,0.0,6.0,0.0,2.0,6.0,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,7.0,0.0,0.5694,0.0,3.0,0.0,0.0,0.0,5.14285714285714,92.0529975891113,36.0,0.0,24.74,1.2396694214876,26.3,0.0,0.666666666666667,2.0,7.0,2.0,2.0,7.0,0.0,1.0
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,2.0,9.0,0.0,-0.6571,0.555555555555556,6.0,0.0,0.0,2.0,10.0,136.065997123718,38.0,2.0,36.1346,5.76,73.13,0.0,5.53086419753086,5.0,9.0,5.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.0,27.0,0.0,3.8845,0.037037037037037,10.0,16.0,0.0,0.0,17.4156378600823,302.223992347717,138.0,0.0,96.988,6.31065759637188,40.46,0.0,2.82333333333333,3.0,27.0,4.0,9.0,24.0,1.0,2.0
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,3.0,0.0,0.5416,0.0,2.0,0.0,0.0,2.0,4.0,54.0279989242554,12.0,2.0,16.0295,1.33333333333333,44.08,0.0,0.0,2.0,3.0,2.0,1.0,4.0,0.0,0.0
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,12.0,6.0,5.607,0.0,5.0,6.0,0.0,0.0,10.0833333333333,284.783992767334,60.0,0.0,56.502,3.39506172839506,0.0,0.0,1.5625,0.0,12.0,0.0,4.0,12.0,0.0,0.0
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,8.0,2.0,2.9934,0.0,5.0,6.0,0.0,0.0,6.125,142.971996307373,36.0,0.0,36.462,2.52,0.0,0.0,1.8,0.0,8.0,0.0,4.0,8.0,0.0,0.0
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,5.0,4.0,1.991,0.0,3.0,0.0,0.0,0.0,6.0,100.013996124268,22.0,0.0,11.458,2.22222222222222,0.0,0.0,3.0,0.0,5.0,0.0,2.0,6.0,0.0,0.0
+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%2C1-6H3,0.0,24.0,0.0,6.0811,0.291666666666667,15.0,0.0,0.0,0.0,22.0416666666667,296.239992141724,112.0,0.0,102.759,10.87109375,26.3,0.0,8.79238754325259,2.0,24.0,2.0,14.0,24.0,7.0,0.0
+InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,21.0,0.0,4.8286,0.19047619047619,11.0,12.0,0.0,2.0,16.3718820861678,248.195993423462,98.0,2.0,83.6096,7.85204081632653,40.46,0.0,4.25,2.0,21.0,2.0,10.0,20.0,4.0,0.0
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,1.0,11.0,3.0,1.1582,0.0909090909090909,5.0,0.0,0.0,1.0,9.09090909090909,214.410994529724,54.0,1.0,40.4718,3.1640625,46.53,0.0,1.6,3.0,11.0,3.0,4.0,11.0,1.0,1.0
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,12.0,0.0,1.44,0.25,7.0,6.0,0.0,0.0,10.0833333333333,156.099996566772,54.0,0.0,44.3305,4.88888888888889,49.74,0.0,2.77777777777778,4.0,12.0,4.0,6.0,12.0,3.0,0.0
+InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,17.0,0.0,3.1348,0.0588235294117647,9.0,12.0,0.0,2.0,12.4567474048443,196.167995452881,82.0,0.0,70.1768,5.10416666666667,52.04,0.0,2.83111111111111,2.0,17.0,2.0,8.0,16.0,1.0,0.0
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0,17.0,0.0,2.7848,0.117647058823529,8.0,11.0,0.0,0.0,12.4567474048443,210.127995491028,82.0,0.0,58.03,5.10416666666667,84.74,0.0,3.02972651605232,4.0,17.0,3.0,7.0,16.0,2.0,2.0
+InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,2.0,30.0,0.0,1.1109,0.333333333333333,14.0,0.0,0.0,3.0,25.2622222222222,378.230990409851,150.0,3.0,104.7925,10.08,106.73,0.0,5.25777777777778,7.0,30.0,7.0,13.0,29.0,10.0,2.0
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,11.0,1.0,3.0988,0.545454545454545,7.0,0.0,0.0,0.0,12.0,209.681999206543,48.0,0.0,62.97,6.50887573964497,60.63,0.0,5.32544378698225,3.0,11.0,3.0,6.0,12.0,6.0,0.0
+InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,15.0,0.0,1.6577,0.4,10.0,6.0,0.0,0.0,13.0666666666667,194.128995895386,66.0,0.0,56.2265,7.30246913580247,62.63,0.0,5.04,5.0,15.0,5.0,9.0,15.0,6.0,1.0
+InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,0.0,25.0,0.0,1.2879,0.2,14.0,5.0,0.0,1.0,17.8112,308.164993286133,118.0,1.0,75.8811,8.39273356401384,114.53,0.0,4.98866213151927,7.0,25.0,6.0,13.0,23.0,5.0,3.0
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,8.0,0.0,2.3296,0.125,5.0,6.0,0.0,0.0,6.125,96.0879974365234,34.0,0.0,36.533,3.11111111111111,0.0,0.0,1.8,0.0,8.0,0.0,4.0,8.0,1.0,0.0
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,7.0,0.0,0.9016,0.428571428571429,6.0,0.0,0.0,2.0,8.0,120.135999679565,28.0,2.0,40.6387,5.14285714285714,63.19,0.0,5.0,3.0,7.0,3.0,5.0,8.0,3.0,0.0
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,1.0,7.0,0.0,0.4825,0.428571428571429,4.0,0.0,0.0,2.0,8.0,110.051998138428,30.0,2.0,28.5305,3.9375,76.75,0.0,2.8125,5.0,7.0,5.0,3.0,8.0,3.0,0.0
+InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.0,22.0,0.0,3.2366,0.136363636363636,10.0,16.0,0.0,1.0,14.9173553719008,274.239995956421,106.0,1.0,78.3442,6.40582726326743,87.08,0.0,3.12244897959184,4.0,22.0,4.0,9.0,20.0,3.0,2.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,1.0,7.0,0.0,-0.018,0.571428571428571,6.0,0.0,0.0,1.0,8.0,108.055997848511,28.0,1.0,30.1278,5.14285714285714,52.9,0.0,5.0,4.0,7.0,4.0,5.0,8.0,4.0,0.0
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,12.0,0.0,0.6574,0.25,6.0,0.0,0.0,0.0,10.0833333333333,181.042997360229,56.0,0.0,41.7967,4.296875,57.81,0.0,2.25,5.0,12.0,5.0,5.0,12.0,3.0,1.0
+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%29,1.0,18.0,0.0,2.7477,0.222222222222222,11.0,10.0,0.0,2.0,13.4320987654321,248.178997039795,84.0,2.0,63.3815,6.25,144.71,0.0,3.48444444444444,6.0,18.0,6.0,10.0,17.0,4.0,2.0
+InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,1.0,13.0,0.0,1.99,0.307692307692308,9.0,6.0,0.0,3.0,11.0769230769231,168.110996246338,58.0,3.0,51.5892,5.671875,65.34,0.0,4.1522491349481,4.0,13.0,4.0,8.0,13.0,4.0,0.0
+InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,2.0,36.0,0.0,3.1069,0.138888888888889,15.0,0.0,0.0,2.0,23.7283950617284,408.279989242554,188.0,2.0,117.4836,8.29369797859691,93.06,0.0,3.22222222222222,6.0,36.0,6.0,14.0,32.0,5.0,1.0
+InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0,25.0,0.0,3.0621,0.16,12.0,12.0,0.0,0.0,17.8112,288.216992378235,122.0,1.0,88.0655,7.48611111111111,49.36,1.0,4.15879017013232,2.0,25.0,3.0,11.0,23.0,4.0,0.0
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,16.0,0.0,3.0022,0.125,10.0,12.0,0.0,2.0,11.484375,204.212997436523,74.0,0.0,65.8318,5.36507936507936,77.34,0.0,3.5,3.0,16.0,3.0,9.0,15.0,2.0,0.0
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.0,14.0,0.0,1.6347,0.142857142857143,7.0,6.0,0.0,1.0,9.55102040816327,168.106995582581,66.0,1.0,47.7218,4.02216066481994,38.69,0.0,1.92,3.0,14.0,3.0,6.0,13.0,2.0,1.0
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,6.0,0.0,1.0816,0.0,3.0,6.0,0.0,0.0,4.16666666666667,74.0619983673096,24.0,0.0,24.237,2.22222222222222,12.89,0.0,1.33333333333333,1.0,6.0,1.0,2.0,6.0,0.0,1.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,10.0,0.0,2.4264,0.1,5.0,6.0,0.0,0.0,8.1,130.081996917725,46.0,0.0,40.001,3.40828402366864,45.82,0.0,1.99111111111111,2.0,10.0,0.0,4.0,10.0,1.0,0.0
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,3.0,3.0,2.4547,0.0,2.0,0.0,0.0,0.0,4.0,251.722997665405,12.0,0.0,30.569,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,1.0,4.0,0.0,0.0
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,7.0,0.0,0.8173,0.0,3.0,0.0,2.0,0.0,5.14285714285714,116.096999168396,34.0,0.0,24.4,1.5,51.75,0.0,1.18518518518519,3.0,7.0,3.0,2.0,7.0,0.0,1.0
+InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0,13.0,0.0,-0.1391,0.153846153846154,8.0,6.0,0.0,2.0,11.0769230769231,172.094995498657,60.0,3.0,44.4991,5.0242214532872,80.59,1.0,3.7037037037037,3.0,13.0,4.0,7.0,13.0,2.0,0.0
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,11.0,0.0,1.7232,0.0909090909090909,5.0,6.0,2.0,1.0,9.09090909090909,162.148998260498,54.0,0.0,42.5964,3.1640625,68.54,0.0,2.21453287197232,3.0,11.0,3.0,4.0,11.0,1.0,0.0
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,16.0,0.0,3.8281,0.1875,10.0,12.0,0.0,1.0,11.484375,188.144995689392,72.0,1.0,61.6217,5.915,41.46,0.0,3.5,3.0,16.0,2.0,9.0,15.0,3.0,0.0
+InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,1.0,14.0,0.0,0.4721,0.214285714285714,7.0,5.0,0.0,1.0,12.0714285714286,186.109996795654,66.0,1.0,52.4958,5.18559556786704,83.08,0.0,2.5344,6.0,14.0,7.0,6.0,14.0,3.0,1.0
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,2.0,1.7762,0.333333333333333,3.0,0.0,0.0,0.0,4.0,183.829998016357,10.0,0.0,27.588,3.0,0.0,0.0,4.0,0.0,3.0,0.0,2.0,4.0,1.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,5.0,3.0,2.0714,0.4,4.0,0.0,0.0,0.0,6.0,142.391996383667,20.0,0.0,31.081,3.2,0.0,0.0,3.0,0.0,5.0,0.0,3.0,6.0,2.0,0.0
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,12.0,0.0,1.4642,0.25,7.0,6.0,0.0,0.0,7.63888888888889,140.096996307373,54.0,0.0,41.677,3.6,21.76,0.0,1.97530864197531,2.0,12.0,2.0,6.0,11.0,3.0,1.0
+InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0,11.0,0.0,1.4234,0.181818181818182,6.0,6.0,0.0,2.0,9.09090909090909,160.156998634338,50.0,2.0,44.9438,4.13265306122449,84.81,0.0,2.84444444444444,4.0,11.0,4.0,5.0,11.0,2.0,1.0
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,10.0,0.0,1.5858,0.1,6.0,6.0,0.0,1.0,8.1,126.093997001648,46.0,0.0,42.1434,3.40828402366864,35.25,0.0,1.99111111111111,2.0,10.0,2.0,5.0,10.0,1.0,0.0
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,11.0,0.0,0.6191,0.545454545454545,7.0,0.0,0.0,2.0,12.0,166.0759973526,48.0,2.0,42.8164,6.50887573964497,114.37,0.0,5.32544378698225,7.0,11.0,5.0,6.0,12.0,6.0,0.0
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,1.0,8.0,0.0,0.8726,0.5,5.0,0.0,0.0,2.0,9.0,122.062997817993,34.0,2.0,33.1475,4.83950617283951,76.75,0.0,3.55555555555556,5.0,8.0,5.0,4.0,9.0,4.0,0.0
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.0,15.0,0.0,1.4844,0.0666666666666667,7.0,11.0,0.0,0.0,10.5155555555556,176.133996009827,72.0,0.0,55.747,4.24489795918367,26.93,0.0,2.02040816326531,1.0,15.0,3.0,6.0,14.0,1.0,1.0
+InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,2.0,25.0,1.0,2.9532,0.24,14.0,12.0,0.0,3.0,20.3136,347.721994400024,116.0,3.0,97.4773,10.2222222222222,119.16,0.0,6.68244575936884,6.0,25.0,6.0,13.0,24.0,6.0,1.0
+InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.0,21.0,0.0,3.0987,0.0952380952380952,10.0,12.0,0.0,1.0,13.9591836734694,236.188994407654,98.0,1.0,77.0847,6.63520408163265,41.46,0.0,3.36596055514974,3.0,21.0,3.0,9.0,19.0,2.0,0.0
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.0,9.0,0.0,1.7399,0.111111111111111,5.0,6.0,0.0,1.0,7.11111111111111,112.086997032166,40.0,1.0,37.0758,3.2396694214876,20.23,0.0,2.0,1.0,9.0,1.0,4.0,9.0,1.0,0.0
+InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.0,27.0,0.0,2.2765,0.037037037037037,9.0,11.0,0.0,0.0,15.2702331961591,300.180992126465,138.0,0.0,79.0695,5.5,74.97,0.0,2.08284023668639,5.0,27.0,6.0,8.0,23.0,1.0,3.0
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,3.0,3.0,2.1425,0.0,2.0,0.0,0.0,0.0,4.0,162.820997238159,12.0,0.0,24.421,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,1.0,4.0,0.0,0.0
+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%29,0.0,17.0,0.0,0.3882,0.117647058823529,8.0,11.0,0.0,4.0,12.4567474048443,216.115996360779,82.0,4.0,51.1718,5.10416666666667,151.13,0.0,3.02972651605232,5.0,17.0,4.0,7.0,16.0,2.0,2.0
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,6.0,0.0,1.1021,0.333333333333333,4.0,0.0,0.0,0.0,7.0,115.003998756409,28.0,0.0,27.5485,2.34375,45.34,0.0,2.66666666666667,3.0,6.0,3.0,3.0,7.0,2.0,0.0
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,3.0,3.0,1.9864,0.0,2.0,0.0,0.0,0.0,4.0,118.369997024536,12.0,0.0,21.347,1.33333333333333,0.0,0.0,0.0,0.0,3.0,0.0,1.0,4.0,0.0,0.0
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,13.0,0.0,3.7403,0.769230769230769,12.0,0.0,0.0,0.0,14.0,176.133996009827,52.0,0.0,61.035,11.0769230769231,32.67,0.0,11.0,3.0,13.0,3.0,11.0,14.0,10.0,0.0
+InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,1.0,27.0,0.0,-0.7562,0.148148148148148,9.0,0.0,0.0,4.0,17.4156378600823,316.187993049622,142.0,2.0,77.0717,5.75,142.55,0.0,2.07428571428571,8.0,27.0,8.0,8.0,24.0,4.0,3.0
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,8.0,0.0,0.6545,0.125,5.0,0.0,0.0,0.0,6.125,124.123999595642,34.0,0.0,32.4732,3.11111111111111,57.97,0.0,1.8,4.0,8.0,4.0,4.0,8.0,1.0,1.0
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,12.0,6.0,3.6444,0.0,5.0,0.0,0.0,0.0,10.0833333333333,284.783992767334,60.0,0.0,57.846,3.39506172839506,0.0,0.0,1.5625,0.0,12.0,0.0,4.0,12.0,0.0,0.0
+InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,65.0,0.0,5.7676,0.169230769230769,27.0,24.0,8.0,4.0,49.4343195266272,876.667987823486,334.0,6.0,208.9188,19.076893502499,415.74,4.0,11.0048209366391,18.0,65.0,22.0,26.0,60.0,11.0,0.0
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,6.0,0.0,0.7181,0.0,3.0,5.0,0.0,1.0,4.16666666666667,76.0579986572266,26.0,1.0,23.3247,1.63265306122449,28.68,0.0,0.979591836734694,1.0,6.0,1.0,2.0,6.0,0.0,1.0
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,6.0,0.0,1.0096,0.5,4.0,0.0,0.0,0.0,7.0,92.0569982528687,24.0,0.0,28.716,4.16666666666667,32.67,0.0,2.66666666666667,3.0,6.0,3.0,3.0,7.0,3.0,0.0
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,5.0,4.0,3.0682,0.0,3.0,0.0,0.0,0.0,6.0,165.833995819092,22.0,0.0,30.438,2.22222222222222,0.0,0.0,3.0,0.0,5.0,0.0,2.0,6.0,0.0,0.0
+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%29,0.0,59.0,0.0,9.9246,0.169491525423729,29.0,30.0,6.0,1.0,43.575409365125,756.625988006592,296.0,3.0,197.6645,18.092665067542,249.09,2.0,10.9936224489796,12.0,59.0,14.0,28.0,54.0,10.0,0.0
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,12.0,0.0,1.047,0.166666666666667,6.0,0.0,0.0,0.0,10.0833333333333,160.083995819092,56.0,0.0,41.265,4.296875,44.76,0.0,3.515625,4.0,12.0,4.0,5.0,12.0,2.0,1.0
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,9.0,0.0,1.8856,0.0,5.0,6.0,0.0,1.0,7.11111111111111,110.094997406006,42.0,0.0,40.3284,2.72222222222222,26.02,0.0,1.70414201183432,1.0,9.0,1.0,4.0,9.0,0.0,0.0
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,3.0,10.0,0.0,-1.6847,0.6,7.0,0.0,0.0,3.0,11.0,152.06499671936,42.0,3.0,37.5464,6.69421487603306,93.36,0.0,5.28925619834711,6.0,10.0,6.0,6.0,11.0,6.0,0.0
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,4.0,2.0,1.3956,0.5,4.0,0.0,0.0,0.0,5.0,110.926997184753,14.0,0.0,22.525,4.0,9.23,0.0,4.0,1.0,4.0,1.0,3.0,5.0,2.0,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,2.0,10.0,0.0,-0.104,0.5,7.0,0.0,0.0,2.0,11.0,150.072997093201,42.0,2.0,40.1916,6.69421487603306,85.49,0.0,4.44444444444444,6.0,10.0,6.0,6.0,11.0,5.0,0.0
+InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,24.0,10.0,11.1039,0.0833333333333333,10.0,12.0,0.0,0.0,19.3263888888889,959.17098903656,122.0,0.0,129.958,7.08692476260044,9.23,0.0,3.25443786982249,1.0,24.0,1.0,9.0,23.0,2.0,0.0
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,1.0,9.0,0.0,-1.7748,0.666666666666667,8.0,0.0,0.0,2.0,10.0,136.065997123718,36.0,1.0,36.2982,7.11111111111111,83.34,0.0,7.0,4.0,9.0,4.0,7.0,10.0,6.0,0.0
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,10.0,2.0,2.6804,0.4,6.0,0.0,0.0,0.0,11.0,213.919996261597,46.0,0.0,42.4985,4.79289940828402,54.57,0.0,4.44444444444444,4.0,10.0,4.0,5.0,11.0,4.0,0.0
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,1.0,6.0,0.0,-0.4081,0.5,5.0,0.0,0.0,1.0,7.0,96.0449981689453,24.0,1.0,25.5108,4.16666666666667,52.9,0.0,3.84,4.0,6.0,4.0,4.0,7.0,3.0,0.0
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,2.0,1.9777,0.25,4.0,0.0,0.0,0.0,5.0,106.938997268677,14.0,0.0,25.713,4.0,0.0,0.0,4.0,0.0,4.0,0.0,3.0,5.0,1.0,0.0
+InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.0,16.0,1.0,0.906599999999999,0.25,10.0,6.0,0.0,0.0,14.0625,276.020994186401,74.0,1.0,60.028,6.66666666666667,66.43,1.0,4.42361111111111,3.0,16.0,4.0,9.0,16.0,4.0,0.0
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,8.0,0.0,1.3418,0.625,6.0,0.0,0.0,0.0,9.0,116.078997612,32.0,0.0,37.762,6.125,32.67,0.0,4.5,3.0,8.0,3.0,5.0,9.0,5.0,0.0
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,1.0,7.0,0.0,-0.0196,0.428571428571429,5.0,0.0,0.0,1.0,8.0,108.055997848511,30.0,1.0,30.1058,3.9375,52.9,0.0,5.0,4.0,7.0,4.0,4.0,8.0,3.0,0.0
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,1.0,10.0,0.0,-0.1765,0.1,6.0,0.0,0.0,1.0,8.1,138.061997413635,46.0,1.0,27.5492,3.40828402366864,82.33,0.0,1.99111111111111,6.0,10.0,6.0,5.0,10.0,1.0,1.0
+InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,13.0,1.0,2.4335,0.230769230769231,8.0,6.0,0.0,1.0,11.0769230769231,187.564995765686,60.0,1.0,54.1577,5.0242214532872,32.34,0.0,3.7037037037037,3.0,13.0,3.0,7.0,13.0,3.0,0.0
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,2.0,1.4215,0.0,2.0,0.0,0.0,0.0,3.0,82.9169979095459,6.0,0.0,16.573,2.0,0.0,0.0,0.0,0.0,2.0,0.0,1.0,3.0,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,16.0,6.0,3.6548,0.5625,10.0,0.0,0.0,0.0,17.0,254.088992118835,76.0,0.0,47.946,7.43801652892562,32.67,0.0,12.25,3.0,16.0,3.0,9.0,17.0,9.0,0.0
+InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.0,23.0,0.0,3.3054,0.217391304347826,13.0,12.0,0.0,0.0,18.3402646502836,284.18599319458,106.0,0.0,80.545,9.33333333333333,77.32,0.0,4.75,6.0,23.0,6.0,12.0,22.0,5.0,0.0
+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%29,3.0,18.0,0.0,-2.9253,0.111111111111111,9.0,6.0,0.0,5.0,13.4320987654321,232.110995292664,88.0,5.0,50.5509,5.32544378698225,144.71,0.0,2.56,8.0,18.0,9.0,8.0,17.0,2.0,2.0
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,11.0,0.0,0.7822,0.0909090909090909,6.0,0.0,0.0,1.0,9.09090909090909,142.096997261047,52.0,1.0,40.5781,3.6,37.11,0.0,1.97530864197531,3.0,11.0,3.0,5.0,11.0,1.0,1.0
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,6.0,0.0,1.5848,0.333333333333333,4.0,0.0,0.0,0.0,7.0,94.0489978790283,26.0,0.0,28.915,3.06122448979592,45.82,0.0,2.66666666666667,2.0,6.0,0.0,3.0,7.0,2.0,0.0
+InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0,25.0,0.0,3.9178,0.2,10.0,12.0,0.0,0.0,17.8112,288.220993041992,118.0,0.0,84.4714,8.39273356401384,40.62,0.0,3.81944444444444,4.0,25.0,4.0,9.0,23.0,5.0,1.0
+InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.0,27.0,0.0,3.5601,0.0740740740740741,10.0,18.0,0.0,2.0,17.4156378600823,304.215991973877,134.0,2.0,87.9531,6.9575,66.76,0.0,3.02140309155767,4.0,27.0,4.0,9.0,24.0,2.0,1.0
+InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,18.0,0.0,2.723,0.222222222222222,10.0,10.0,0.0,1.0,13.4320987654321,244.190997123718,86.0,1.0,65.9477,5.76,115.36,0.0,3.48444444444444,5.0,18.0,5.0,9.0,17.0,4.0,2.0
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0,6.0,0.0,0.3218,0.0,4.0,0.0,0.0,0.0,4.16666666666667,80.0419979095459,28.0,0.0,20.171,1.25,26.3,0.0,0.75,2.0,6.0,2.0,3.0,6.0,0.0,1.0
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,9.0,0.0,0.7448,0.555555555555556,6.0,0.0,0.0,0.0,10.0,132.077997207642,38.0,0.0,38.246,5.76,49.74,0.0,5.53086419753086,4.0,9.0,4.0,5.0,10.0,5.0,0.0
+InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,1.0,19.0,0.0,3.3799,0.210526315789474,9.0,10.0,0.0,2.0,14.409972299169,240.129994392395,90.0,2.0,64.4645,6.43786982248521,116.18,0.0,3.75,4.0,19.0,4.0,8.0,18.0,4.0,2.0
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,1.0,14.0,0.0,1.7217,0.285714285714286,8.0,6.0,0.0,1.0,12.0714285714286,180.121995925903,64.0,1.0,54.4218,5.77777777777778,52.9,0.0,3.27272727272727,4.0,14.0,4.0,7.0,14.0,4.0,0.0
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,13.0,0.0,2.8578,0.153846153846154,6.0,6.0,0.0,0.0,11.0769230769231,176.086996078491,62.0,0.0,48.823,4.48148148148148,91.64,0.0,2.47933884297521,4.0,13.0,0.0,5.0,13.0,2.0,0.0
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,7.0,0.0,1.2688,0.0,4.0,6.0,0.0,1.0,5.14285714285714,86.072998046875,30.0,0.0,30.8544,2.34375,26.02,0.0,1.5,1.0,7.0,1.0,3.0,7.0,0.0,0.0
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0,12.0,0.0,1.7088,0.166666666666667,7.0,6.0,0.0,1.0,10.0833333333333,160.087996482849,56.0,0.0,46.2284,4.296875,81.07,0.0,2.49307479224377,4.0,12.0,2.0,6.0,12.0,2.0,0.0
+InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,18.0,0.0,1.2418,0.333333333333333,10.0,6.0,0.0,0.0,11.1111111111111,208.127994537354,84.0,0.0,56.912,5.10416666666667,43.52,0.0,2.83111111111111,4.0,18.0,4.0,9.0,16.0,6.0,2.0
+InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,1.0,14.0,0.0,1.9203,0.285714285714286,9.0,5.0,0.0,2.0,12.0714285714286,208.157998085022,64.0,2.0,55.1635,5.77777777777778,131.57,0.0,3.96,6.0,14.0,5.0,8.0,14.0,4.0,1.0
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,13.0,3.0,2.8607,0.692307692307692,8.0,0.0,0.0,0.0,14.0,273.394994735718,56.0,0.0,57.6225,8.32,54.57,0.0,7.04,4.0,13.0,4.0,7.0,14.0,9.0,0.0
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.0,0.0,0.0166,0.0,1.0,0.0,0.0,0.0,1.33333333333333,40.0209989547729,12.0,0.0,10.819,0.222222222222222,12.53,0.0,0.0,1.0,3.0,1.0,0.0,3.0,0.0,1.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,5.0,0.0,1.2752,0.4,5.0,0.0,0.0,0.0,6.0,94.1180000305176,18.0,0.0,30.09,5.0,44.45,0.0,5.33333333333333,2.0,5.0,2.0,4.0,6.0,2.0,0.0
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0,32.0,0.0,6.0215,0.21875,15.0,18.0,2.0,2.0,24.638671875,416.285992622375,156.0,3.0,111.5428,10.7448015122873,181.28,1.0,6.75,8.0,32.0,3.0,14.0,30.0,7.0,0.0
\ No newline at end of file
diff --git a/cv/data/csv/RAT_topological.csv b/cv/data/csv/RAT_topological.csv
index 01199c8..518ee44 100644
--- a/cv/data/csv/RAT_topological.csv
+++ b/cv/data/csv/RAT_topological.csv
@@ -1,512 +1,512 @@
-SMILES,Kier1,ATSc2,khs.dsN,VCH-6,Kier2,ATSm3,VCH-7,ATSc4,Kier3,ATSm4,khs.sssCH,C2SP2,ATSm5,C2SP3,SCH-6,khs.sssN,SCH-7,khs.aaCH,khs.aasC,khs.ssCH2,SC-3,MDEC-33,SC-4,MDEN-33,SC-5,ATSm1,TopoPSA,MDEC-23,ATSc1,MDEN-23
-InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,6.69421482086182,0.0,0.0,0.0555555559694767,2.93877553939819,14.0,0.0641500279307365,0.0,1.38271605968475,12.0,0.0,8.0,6.0,0.0,0.16666667163372,0.0,0.235702261328697,8.0,0.0,0.0,0.333333343267441,1.0,0.0,0.0,0.0833333358168602,10.0,0.0,8.59655952453613,0.0,0.0
-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%29,13.4320983886719,-0.289541035890579,1.0,0.107108667492867,5.76000022888184,35.7953948974609,0.111772589385509,0.0501368045806885,3.48444437980652,27.7674541473389,0.0,0.0,31.497220993042,4.0,0.287457466125488,0.0,0.464041620492935,3.0,4.0,0.0,1.44570577144623,3.38654565811157,0.0,0.0,0.25,27.3055934906006,132.679992675781,5.87101554870605,0.487411707639694,0.338061690330505
-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%29,16.3718814849854,-0.437883675098419,1.0,0.0650428757071495,7.85204076766968,34.3656005859375,0.0592920705676079,-0.115356504917145,5.37890625,27.0650539398193,1.0,5.0,23.7369327545166,0.0,0.318041384220123,1.0,0.419897556304932,2.0,2.0,1.0,1.5206207036972,1.67667174339294,0.0,0.090909093618393,0.16666667163372,24.8978157043457,,7.10510301589966,0.573145031929016,1.15010142326355
-InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,13.4320983886719,-0.0231912191957235,0.0,0.0448895953595638,5.32544374465942,45.5173721313477,0.147867605090141,0.0268668755888939,2.55999994277954,75.5591125488281,0.0,10.0,51.1818656921387,0.0,0.12359693646431,0.0,0.374108165502548,5.0,7.0,0.0,1.32092034816742,9.33325862884521,0.0,0.0,0.595967054367065,55.5637664794922,0.0,12.614465713501,0.142714470624924,0.0
-InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,3.20000004768372,-0.100388512015343,0.0,0.0,1.0,3.66418385505676,0.0,0.0379717871546745,0.639999985694885,3.10656094551086,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,6.54893827438354,32.7599983215332,2.0,0.277053087949753,0.0
-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%29,13.4320983886719,-0.294875830411911,,0.0445750132203102,5.32544374465942,29.570405960083,0.0474097840487957,-0.326041221618652,2.29072308540344,35.3180313110352,0.0,5.0,35.7520942687988,1.0,0.150174587965012,,0.25716707110405,5.0,1.0,1.0,1.29103946685791,2.67269611358643,0.0680413842201233,0.0,0.635379731655121,20.0433826446533,82.25,7.5181999206543,0.415953427553177,0.0
-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%29,14.4099721908569,-0.278917700052261,1.0,0.0568648241460323,6.43787002563477,32.6148872375488,0.0589754469692707,0.37240868806839,3.99583768844604,26.7286186218262,0.0,0.0,24.9544887542725,3.0,0.287457466125488,0.0,0.474854648113251,2.0,4.0,1.0,1.44570577144623,3.08133912086487,0.0,0.0,0.25,23.3122978210449,130.470001220703,5.45638656616211,0.610772609710693,0.512992799282074
-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%29,11.0769233703613,-0.299251973628998,2.0,0.0125000001862645,4.02216053009033,22.570405960083,0.0339611135423183,-0.339137047529221,1.77514791488647,27.3180313110352,0.0,0.0,22.7555408477783,2.0,0.0481125228106976,0.0,0.212378948926926,0.0,0.0,2.0,1.22130084037781,1.5,0.0833333358168602,0.0,0.537457466125488,16.0433826446533,,2.38110160827637,0.408514112234116,0.0
-InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,6.125,-0.061790119856596,1.0,0.0559016987681389,3.11111116409302,10.5505771636963,0.025000000372529,0.0311528146266937,1.79999995231628,8.35654258728027,0.0,0.0,4.02417182922363,0.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,9.85443305969238,44.7000007629395,0.0,0.134822562336922,1.15470051765442
-InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,7.11111116409302,-0.0120040671899915,0.0,0.0240562614053488,2.72222232818604,16.5682163238525,0.0550550147891045,-0.00937795545905828,1.70414197444916,14.9282035827637,0.0,6.0,8.72638034820557,0.0,0.0680413842201233,0.0,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,17.4327297210693,52.0400009155273,5.85380077362061,0.0605827607214451,0.0
-InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,10.0833330154419,-0.0352137945592403,1.0,0.0320750139653683,5.61224508285522,15.0520219802856,0.0226804614067078,-0.020195335149765,4.0,12.9965543746948,0.0,5.0,8.83064746856689,1.0,0.102062076330185,1.0,0.0721687823534012,5.0,1.0,2.0,0.492799282073975,0.0,0.0,0.0,0.0,13.4944448471069,32.6699981689453,4.44554471969604,0.0649356469511986,1.0
-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%2C3-4H2,14.4099721908569,-0.194331899285316,0.0,0.184332758188248,5.17479181289673,73.2724914550781,0.278502225875854,-0.0138863427564502,2.65927982330322,90.4400482177734,3.0,2.0,42.1304550170898,2.0,0.347716152667999,1.0,0.615596115589142,0.0,0.0,2.0,2.13230037689209,4.4615421295166,0.20412415266037,0.0,1.06674861907959,56.8876953125,385.959991455078,6.99928522109985,0.508817732334137,0.0
-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%2C15-18H2,14.9173555374146,-0.0350829362869263,0.0,0.0572916679084301,5.32525968551636,36.6578483581543,0.13378694653511,-0.184582933783531,2.20320010185242,45.6509590148926,0.0,2.0,47.5290069580078,8.0,0.148148149251938,0.0,0.510129749774933,4.0,8.0,0.0,1.77215361595154,20.4354267120361,0.0,0.0,0.64494389295578,22.9888896942139,138.220001220703,12.835376739502,0.365104496479034,0.0
-InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,8.10000038146973,-0.232230767607689,0.0,0.050458237528801,3.40828394889832,34.8988609313965,0.108646027743816,0.088327907025814,1.99111115932465,38.2523918151855,3.0,0.0,27.2384014129639,2.0,0.151374712586403,0.0,0.267528623342514,0.0,0.0,2.0,0.70412415266037,1.65096366405487,0.0,0.0,0.16666667163372,122.962066650391,38.689998626709,2.94168281555176,0.448450475931168,0.0
-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%2C1H3,13.0050001144409,-0.0559106990695,0.0,0.153896108269691,5.17479181289673,31.0482978820801,0.218667790293694,0.0136532988399267,2.40000009536743,31.4352073669434,0.0,8.0,24.660737991333,1.0,0.37359693646431,1.0,0.619346439838409,7.0,5.0,1.0,1.29794895648956,5.9316611289978,0.0,0.0,0.480313450098038,19.9089260101318,40.5400009155273,17.9952964782715,0.167921483516693,0.0
-InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,26.0357151031494,-0.3643958568573,0.0,0.0277777779847383,15.7889270782471,37.5414886474609,0.0277777779847383,-0.035453774034977,10.053539276123,42.6492881774902,2.0,4.0,43.9776573181152,8.0,0.0833333358168602,0.0,0.096225045621395,4.0,2.0,10.0,1.15181839466095,5.00828838348389,0.0,0.0,0.248005643486977,31.0978755950928,52.5999984741211,19.6782150268555,0.544975399971008,0.0
-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%29,10.5155553817749,-0.104584738612175,0.0,0.172115340828896,4.67999982833862,27.0876274108887,0.193159401416779,-0.00813751015812159,2.53439998626709,22.1403484344482,2.0,5.0,17.3366813659668,1.0,0.234708055853844,0.0,0.359116762876511,4.0,2.0,1.0,0.826132595539093,2.18224716186523,0.0,0.0,0.0833333358168602,21.5677051544189,105.199996948242,9.28654956817627,0.133217498660088,0.0
-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%29,18.7810649871826,-0.277344197034836,0.0,0.113149493932724,8.13148307800293,46.4125518798828,0.189652025699615,-0.0712273344397545,4.06559991836548,51.0500640869141,1.0,8.0,45.5007095336914,0.0,0.315235257148743,0.0,0.642931520938873,4.0,7.0,1.0,1.67072820663452,7.65446805953979,0.0,0.0,0.472201973199844,33.5311241149902,93.4100036621094,11.2818155288696,0.588057518005371,0.0
-InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,3.0,-0.105048194527626,0.0,0.0,2.0,4.66901445388794,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.2147979736328,0.0,0.0,0.161535024642944,0.0
-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%2C2H3,29.5544185638428,-0.513915777206421,3.0,0.347061187028885,12.69753074646,68.5800476074219,0.712453961372375,0.0135939018800855,10.0017232894897,59.6956214904785,0.0,13.0,48.4770889282227,0.0,0.459775775671005,0.0,1.06862235069275,8.0,4.0,0.0,2.3372950553894,2.6993362903595,0.227062076330185,0.0,1.22124040126801,45.4522171020508,40.4599990844727,20.1678562164307,0.735583603382111,0.0
-InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,-0.109680347144604,0.0,0.0,1.75,69.986946105957,0.0,0.109680347144604,2.22222232818604,78.4147796630859,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.5,0.0,0.5,0.0,2.25,54.2765197753906,0.0,0.0,0.292480915784836,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,10.0,-0.126329034566879,1.0,0.0,5.76000022888184,12.4906749725342,0.0,-0.0204417463392019,7.0,9.660737991333,0.0,0.0,7.32864665985107,2.0,0.0,1.0,0.0,0.0,0.0,3.0,0.696923434734344,0.0,0.0,0.0,0.0,13.0433835983276,69.9700012207031,1.65096366405487,0.254600375890732,1.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.125,-0.0249763056635857,,0.0277777779847383,2.51999998092651,11.3283681869507,0.0248451996594667,0.0249763056635857,1.48760330677032,10.1028366088867,0.0,6.0,2.66418385505676,0.0,0.0833333358168602,,0.16666667163372,4.0,2.0,0.0,0.471404522657394,1.0,0.0,0.0,0.16666667163372,9.54893779754639,40.4599990844727,4.29827976226807,0.121545106172562,0.0
-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%2C1-5H3,23.2806129455566,-0.424937665462494,0.0,0.225366085767746,9.66686534881592,47.1987838745117,0.301487296819687,0.0220991708338261,4.95074367523193,54.3528060913086,4.0,2.0,47.5783386230469,4.0,0.383276641368866,1.0,0.594116032123566,0.0,0.0,4.0,2.46021509170532,7.24357318878174,0.096225045621395,0.0,1.49619376659393,32.0068016052246,96.3000030517578,12.5630760192871,0.83043783903122,0.0
-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%2C1-2H3,14.9173555374146,-0.157956093549728,0.0,0.150477677583694,6.01171875,34.4358558654785,0.222629010677338,-0.106043800711632,2.72000002861023,35.8269233703613,0.0,8.0,37.2655754089355,1.0,0.363402307033539,1.0,0.623909473419189,7.0,5.0,1.0,1.48877549171448,8.72006130218506,0.0,0.0,0.502291202545166,21.9089260101318,37.3800010681152,18.7352771759033,0.300285905599594,0.0
-InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.55102062225342,-0.0177934914827347,,0.0598527938127518,4.48148155212402,18.6641845703125,0.0423489958047867,-0.00100874260533601,2.26843094825745,17.9962768554688,0.0,10.0,13.9962759017944,0.0,0.185395404696465,,0.190371423959732,9.0,3.0,0.0,0.538451671600342,2.38110160827637,0.0,0.0,0.164266422390938,13.7744693756104,20.2299995422363,11.3998241424561,0.0548681356012821,0.0
-InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.125,-0.0649667978286743,0.0,0.0248451996594667,3.11111116409302,11.2841081619263,0.0175682101398706,-0.046887319535017,1.79999995231628,11.2358455657959,0.0,2.0,7.39401006698608,0.0,0.102062076330185,0.0,0.0721687823534012,4.0,1.0,1.0,0.20412415266037,0.0,0.0,0.0,0.0,16.0727424621582,,3.49413561820984,0.128436282277107,0.0
-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%29,13.9591836929321,-0.380833715200424,0.0,0.20024074614048,5.41311120986938,40.1263198852539,0.313969641923904,-0.21305239200592,2.49215793609619,41.2104454040527,6.0,0.0,40.1584091186523,4.0,0.454530030488968,1.0,0.808083415031433,0.0,0.0,3.0,1.50166130065918,7.26615476608276,0.0,0.0,0.393228679895401,29.2511005401611,154.220001220703,7.08457851409912,0.653517544269562,1.19055080413818
-InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,6.125,-0.255623072385788,1.0,0.0390463136136532,2.51999998092651,13.2655143737793,0.0166666675359011,-0.156677961349487,1.25,9.60148525238037,0.0,0.0,4.88103008270264,0.0,0.201184466481209,1.0,0.16666667163372,0.0,0.0,2.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,11.0433835983276,58.9700012207031,1.0,0.346346616744995,1.0
-InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,-0.0134777948260307,0.0,0.0,1.33333337306976,6.94943475723267,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,10.4877414703369,62.6500015258789,0.0,0.0396737493574619,0.0
-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%2C1-2H3,13.4320983886719,-0.00804583262652159,2.0,0.0518340393900871,6.25,25.3294811248779,0.0889038145542145,-0.000611513911280781,3.72889423370361,24.9942226409912,0.0,10.0,16.4956665039062,0.0,0.151374712586403,0.0,0.326454192399979,7.0,5.0,0.0,1.07789754867554,3.19322633743286,0.0,0.0,0.284517794847488,18.079963684082,50.7400016784668,10.9420738220215,0.082837276160717,0.0
-InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,13.0,-0.267100095748901,1.0,0.0,8.59171581268311,16.2655143737793,0.0,-0.166394397616386,6.12244892120361,17.2659473419189,0.0,0.0,16.5420475006104,3.0,0.0,1.0,0.0,0.0,0.0,5.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,16.0433826446533,58.9700012207031,1.67081260681152,0.33426496386528,1.0
-InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,8.10000038146973,-0.0840424373745918,1.0,0.0248451996594667,4.0,13.7443799972534,0.0111111113801599,-0.0721288770437241,2.28571438789368,12.8550987243652,0.0,3.0,8.38411331176758,0.0,0.102062076330185,1.0,0.0589255653321743,4.0,1.0,0.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,11.8544330596924,0.0,2.14913988113403,0.129176154732704,1.41421353816986
-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%2C1H3,15.2702331542969,-0.403350263834,0.0,0.285692662000656,5.5,47.8661346435547,0.383012443780899,-0.369152694940567,2.08284020423889,50.6418380737305,5.0,5.0,53.1858177185059,3.0,0.661460280418396,0.0,1.16455733776093,1.0,5.0,2.0,1.71298611164093,21.3672943115234,0.0,0.0,0.563091933727264,27.6468143463135,74.2200012207031,16.7302055358887,0.762819945812225,0.0
-InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.125,-0.0325078591704369,0.0,0.0277777779847383,2.51999998092651,11.3283681869507,0.0248451996594667,-0.00383768999017775,1.79999995231628,8.32836818695068,0.0,6.0,2.66418385505676,0.0,0.0833333358168602,0.0,0.16666667163372,4.0,2.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,0.0,9.54893779754639,40.4599990844727,5.65685415267944,0.110546119511127,0.0
-InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.4567470550537,-0.0140925543382764,0.0,0.0481125228106976,5.10416650772095,25.3294811248779,0.0796118155121803,0.0145832905545831,2.83111119270325,26.0494575500488,0.0,10.0,16.9971122741699,0.0,0.136082768440247,0.0,0.350732952356339,6.0,6.0,0.0,1.27614235877991,5.26933193206787,0.0,0.0,0.416666656732559,17.4399528503418,104.080001831055,15.0080585479736,0.0679397881031036,0.0
-InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,5.0,-0.229266658425331,0.0,0.0,2.25,5.88140106201172,0.0,-0.0428490415215492,4.0,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,6.90892601013184,53.310001373291,0.0,0.259615421295166,0.0
-InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,6.125,-0.0322024784982204,1.0,0.079056940972805,3.11111116409302,10.218207359314,0.0353553406894207,-0.0211913622915745,1.79999995231628,8.16273975372314,0.0,0.0,3.83036923408508,3.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,5.0,0.20412415266037,0.0,0.0,0.0,0.0,9.49444484710693,32.6699981689453,0.0,0.0583950057625771,1.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714282989502,-0.399710416793823,0.0,0.0484365150332451,5.77777767181396,32.3978004455566,0.0414355918765068,-0.089303694665432,3.27272725105286,31.7766342163086,0.0,0.0,36.2866058349609,1.0,0.0883883461356163,1.0,0.139419376850128,0.0,0.0,7.0,0.946923434734344,0.0,0.144337564706802,0.0,0.27629292011261,37.3448333740234,51.3800010681152,0.0,0.475796908140182,0.5
-InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,10.0,-0.181469455361366,1.0,0.0,4.76033067703247,14.957594871521,0.0,0.00625451374799013,4.48000001907349,13.3490324020386,0.0,0.0,12.9294204711914,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.90824830532074,0.333333343267441,0.0,0.0,0.16666667163372,14.1778402328491,114.050003051758,1.41421353816986,0.38000077009201,1.0
-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,12.055401802063,-0.0815299972891808,0.0,0.0674590393900871,4.59183692932129,29.9925518035889,0.11022587865591,-0.0590866655111313,1.86555624008179,35.6530113220215,0.0,10.0,33.0916633605957,0.0,0.188411757349968,0.0,0.416858673095703,7.0,5.0,0.0,1.13996183872223,11.6217460632324,0.0,0.0,0.4793361723423,19.3234062194824,54.3699989318848,16.8907260894775,0.307959884405136,0.0
-InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.14285707473755,-0.106095008552074,0.0,0.0277777779847383,2.34375,9.32836818695068,0.0124225998297334,0.107042357325554,1.1851851940155,5.10656118392944,0.0,0.0,2.66418385505676,3.0,0.102062076330185,0.0,0.102062076330185,3.0,1.0,1.0,0.20412415266037,0.0,0.0,0.0,0.0,8.54893779754639,33.3699989318848,2.82842707633972,0.262317299842834,0.0
-InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,-0.115917377173901,1.0,0.0,3.06122446060181,9.35275650024414,0.0,-0.0974544435739517,2.66666674613953,8.07591533660889,0.0,0.0,3.32793498039246,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.569035589694977,0.0,0.0,0.0,0.235702261328697,9.62890243530273,76.75,0.0,0.161995515227318,1.0
-InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,9.2421875,-0.326708167791367,0.0,0.90119993686676,2.56790113449097,30.7119560241699,1.61390435695648,-0.347378015518188,1.22222220897675,29.7232933044434,3.0,0.0,22.99338722229,3.0,1.28617906570435,3.0,2.73115706443787,0.0,0.0,3.0,1.65688526630402,0.75,0.096225045621395,1.5,0.526099443435669,21.504846572876,35.9099998474121,3.57165241241455,0.323306083679199,0.0
-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%2C1-2H3,14.4099721908569,-0.178155511617661,0.0,0.0481125228106976,6.43787002563477,27.9931087493896,0.0714758932590485,0.0924159958958626,3.32179927825928,31.100040435791,0.0,10.0,23.9931087493896,0.0,0.136082768440247,0.0,0.310875236988068,6.0,6.0,0.0,1.13807117938995,5.26933193206787,0.0,0.0,0.319035589694977,20.268913269043,70.5,15.0080585479736,0.340085357427597,0.0
-InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,-0.0867317318916321,0.0,0.0,1.63265311717987,7.99627590179443,0.0,0.0154554387554526,5.33333349227905,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.353553384542465,0.0,0.0,6.77446889877319,9.22999954223633,0.0,0.168171614408493,0.0
-InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,4.0,-0.00190073996782303,0.0,0.0,1.33333337306976,3.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.00335499970242381,0.0
-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%29,24.638671875,-0.174432784318924,0.0,0.160255745053291,11.2276544570923,49.9277038574219,0.274382889270782,-0.133374333381653,6.29250907897949,50.8208618164062,5.0,12.0,56.2303924560547,6.0,0.376823514699936,1.0,0.725091516971588,8.0,4.0,2.0,2.40474414825439,11.4635934829712,0.0,0.0,0.403665900230408,34.9599075317383,85.4899978637695,30.4315414428711,0.508023798465729,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,-0.191014602780342,2.0,0.0,6.69421482086182,14.017219543457,0.0,-0.0298642683774233,4.44444465637207,15.2938442230225,0.0,0.0,13.1548585891724,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,14.4033708572388,85.4899978637695,1.31037068367004,0.307690382003784,1.41421353816986
-InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,11.0769233703613,-0.176810875535011,0.0,0.0240562614053488,5.671875,17.3283672332764,0.0366521999239922,0.15249215066433,3.0,19.1028366088867,0.0,6.0,15.6604595184326,1.0,0.0680413842201233,0.0,0.144337564706802,3.0,3.0,1.0,0.537457466125488,1.65096366405487,0.0,0.0,0.0833333358168602,14.5489377975464,18.4599990844727,7.67819404602051,0.309429407119751,0.0
-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,12.7190084457397,0.000557304476387799,0.0,0.0865562632679939,4.77685928344727,34.7710227966309,0.171763509511948,-0.0115081313997507,1.91920030117035,38.8269233703613,0.0,10.0,35.4911079406738,0.0,0.234708055853844,0.0,0.556452393531799,9.0,1.0,0.0,1.327721118927,10.6712808609009,0.0,0.0,0.440702944993973,20.9089260101318,34.1399993896484,23.7199459075928,0.0570435300469398,0.0
-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%2C1H3,16.1938781738281,-0.328907459974289,0.0,0.166238144040108,6.02055168151855,48.7558479309082,0.245645403862,-0.480904787778854,2.33333325386047,54.306022644043,2.0,11.0,56.4026641845703,0.0,0.522165536880493,0.0,1.01781952381134,4.0,8.0,0.0,1.70031785964966,21.3672943115234,0.0,0.0,0.577658295631409,28.6468143463135,53.310001373291,18.3096237182617,0.74701189994812,0.0
-InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,9.09090900421143,-0.0555891506373882,2.0,0.0,4.79289960861206,15.4364137649536,0.0,-0.023014223203063,2.84444451332092,17.6854667663574,0.0,0.0,10.3807144165039,1.0,0.0,2.0,0.0,0.0,0.0,5.0,0.40824830532074,0.0,0.0,0.333333343267441,0.0,13.9888906478882,65.3399963378906,0.0,0.125104576349258,2.0
-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%29,15.0588235855103,-0.420172512531281,0.0,0.0320750139653683,8.16326522827148,25.4269866943359,0.0185185186564922,-0.103510238230228,6.47933864593506,21.3249225616455,1.0,5.0,21.0993919372559,0.0,0.102062076330185,0.0,0.0589255653321743,5.0,1.0,2.0,1.14982986450195,1.94416129589081,0.0,0.0,0.0833333358168602,20.8178520202637,106.620002746582,9.42196369171143,0.51091593503952,0.0
-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,14.4099721908569,-0.0574504658579826,0.0,0.0518340393900871,6.43787002563477,36.9063415527344,0.0881382301449776,0.0108154136687517,3.99583768844604,38.7280426025391,0.0,12.0,34.7267036437988,0.0,0.151374712586403,0.0,0.291233360767365,7.0,5.0,0.0,1.39516818523407,3.08133912086487,0.0,0.0,0.284517794847488,36.1089019775391,43.3699989318848,13.0106897354126,0.232480511069298,0.0
-InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,11.0,-0.112798593938351,1.0,0.0,6.69421482086182,13.5189418792725,0.0,-0.0830141082406044,5.28925609588623,13.4082860946655,0.0,0.0,11.4906749725342,3.0,0.0,1.0,0.0,0.0,0.0,4.0,0.5,0.0,0.0,0.0,0.16666667163372,13.6289024353027,76.75,1.20855021476746,0.157817542552948,1.0
-InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,10.0833330154419,-0.102290071547031,0.0,0.0883883461356163,4.296875,17.6048374176025,0.125,0.00916536804288626,2.77777767181396,16.1627388000488,0.0,0.0,15.4911079406738,6.0,0.0883883461356163,0.0,0.125,0.0,0.0,7.0,1.11535501480103,0.0,0.125,0.0,0.0,13.9089260101318,63.3199996948242,2.33747792243958,0.222288012504578,0.0
-InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,7.63888883590698,-0.141916289925575,0.0,0.0532932952046394,3.1640625,18.1028366088867,0.0708615332841873,-0.0294161457568407,1.60000002384186,15.6604595184326,0.0,5.0,8.99627590179443,2.0,0.151374712586403,0.0,0.282117545604706,4.0,2.0,2.0,0.622008442878723,1.65096366405487,0.0,0.0,0.0833333358168602,12.5489377975464,44.4799995422363,8.44211196899414,0.244870468974113,0.0
-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%29,12.4567470550537,-0.0749018043279648,1.0,0.0598527938127518,6.07438039779663,23.3841133117676,0.0423489958047867,-0.00085377017967403,3.76923084259033,20.6644630432129,0.0,10.0,17.8303699493408,0.0,0.185395404696465,0.0,0.165963649749756,9.0,3.0,0.0,0.945705771446228,2.00414514541626,0.0,0.0,0.0833333358168602,17.1344566345215,32.5900001525879,12.6058540344238,0.131079733371735,0.0
-InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,14.0625,-0.367327481508255,1.0,0.020833333954215,6.07438039779663,30.235387802124,0.0433563962578773,-0.34142929315567,4.81663513183594,26.4238719940186,2.0,0.0,28.9024486541748,0.0,0.0680413842201233,0.0,0.164266422390938,0.0,0.0,1.0,1.90403020381927,1.5,0.25,0.0,0.0,25.8726825714111,84.2699966430664,1.63976919651031,0.453916877508163,0.0
-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%29,12.4567470550537,-0.098772220313549,0.0,0.106834717094898,5.55765581130981,31.5262813568115,0.114541046321392,-0.0191033855080605,3.02972650527954,27.4687175750732,2.0,5.0,22.6650505065918,1.0,0.234708055853844,0.0,0.323895931243896,4.0,2.0,1.0,1.03745746612549,2.18224716186523,0.0,0.0,0.25,25.1166439056396,125.0,9.28654956817627,0.174915611743927,0.288675129413605
-InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,15.0,-0.230479955673218,0.0,0.0,8.18685150146484,25.7971458435059,0.0,0.00772737246006727,10.2857141494751,18.8704147338867,1.0,0.0,20.9774398803711,1.0,0.0,0.0,0.0,0.0,0.0,2.0,1.42886900901794,0.0,0.0,0.56462162733078,0.0,23.0501861572266,130.110000610352,2.0,0.397429376840591,0.0
-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%29,42.1487617492676,-0.462437689304352,0.0,0.143186122179031,18.2975158691406,102.307243347168,0.182125136256218,-0.0123328743502498,11.5200004577637,102.32585144043,1.0,24.0,99.3236923217773,1.0,0.416666656732559,2.0,0.483413755893707,16.0,8.0,4.0,6.21711492538452,9.47722816467285,0.866025388240814,0.100000001490116,1.63237142562866,77.0734558105469,194.729995727539,47.9925193786621,0.773475348949432,0.0
-InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,-0.0204532295465469,0.0,0.0,3.20000004768372,23.9097633361816,0.0,-0.00328892027027905,3.0,73.4994583129883,1.0,0.0,19.6369514465332,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,100.228935241699,0.0,2.0,0.116667233407497,0.0
-InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,8.10000038146973,-0.0815860629081726,2.0,0.0500000007450581,4.0,14.4640312194824,0.0447213612496853,-0.100789979100227,2.28571438789368,13.7130851745605,0.0,0.0,9.46347427368164,1.0,0.0833333358168602,2.0,0.117851130664349,0.0,0.0,4.0,0.40824830532074,0.0,0.0,0.5,0.0,12.9888906478882,65.3399963378906,0.0,0.127787634730339,2.30940103530884
-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,13.0050001144409,-0.0878835543990135,0.0,0.0637375190854073,4.83555555343628,32.6567344665527,0.116054050624371,-0.104478187859058,1.98347103595734,39.6492881774902,0.0,10.0,38.8624114990234,0.0,0.17311979830265,0.0,0.462436646223068,6.0,6.0,0.0,1.35069239139557,14.3172817230225,0.0,0.0,0.533291578292847,21.0978755950928,74.5999984741211,16.0331611633301,0.366812855005264,0.0
-InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,-0.0280794370919466,0.0,0.0,2.0,1.58178508281708,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,0.0702685862779617,0.0
-InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,6.125,-0.108138963580132,0.0,0.0779184103012085,2.51999998092651,11.3841133117676,0.0509087592363358,-0.0361551567912102,1.25,7.99627590179443,0.0,0.0,3.33209204673767,2.0,0.201184466481209,1.0,0.16666667163372,0.0,0.0,3.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,9.13445663452148,20.3099994659424,2.37841415405273,0.183382913470268,0.0
-InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.69421482086182,-0.0670983344316483,0.0,0.248425260186195,2.55999994277954,29.0266227722168,0.27322855591774,-0.00359984207898378,1.24099719524384,18.011510848999,1.0,6.0,11.1755409240723,0.0,0.315641134977341,0.0,0.398271471261978,4.0,2.0,0.0,0.622008442878723,1.88988161087036,0.0,0.0,0.0833333358168602,22.6154937744141,79.9300003051758,5.24148273468018,0.0788777470588684,0.0
-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,-0.591778993606567,0.0,0.0,10.6875,47.0863075256348,0.0,0.154575809836388,7.55555534362793,68.7642059326172,3.0,0.0,98.7882614135742,3.0,0.0,0.0,0.0,0.0,0.0,6.0,1.5391491651535,0.75,0.176776692271233,0.0,0.0,75.0248107910156,54.5699996948242,6.15591335296631,0.877433478832245,0.0
-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%2C1-3H3,33.0,-0.474552631378174,0.0,0.0,25.1036739349365,40.6443252563477,0.0,0.157544001936913,23.5102043151855,40.2019500732422,1.0,0.0,41.423755645752,19.0,0.0,0.0,0.0,0.0,0.0,20.0,1.07014954090118,1.60789358615875,0.0,0.0,0.0,37.6468124389648,78.9000015258789,14.6694717407227,0.829734861850739,0.0
-InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,11.484375,-0.0120241148397326,0.0,0.0555555559694767,5.36507940292358,21.6647415161133,0.0713587254285812,0.00160848628729582,3.5,18.6647415161133,0.0,10.0,12.3323707580566,1.0,0.16666667163372,0.0,0.284517794847488,8.0,4.0,1.0,0.98559856414795,1.53261888027191,0.0,0.0,0.0,15.7199764251709,52.0400009155273,14.3116302490234,0.0341497547924519,0.0
-InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,10.0,-0.0523344874382019,1.0,0.0,5.76000022888184,11.8823909759521,0.0,0.0171087086200714,5.53086423873901,10.8823909759521,1.0,1.0,10.8821125030518,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.61237245798111,0.0,0.0,0.0,0.0,12.2689142227173,52.9000015258789,1.31037068367004,0.149139165878296,1.0
-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%2C1-3H3,17.4156379699707,-0.0690822303295135,0.0,0.401619553565979,5.49728393554688,46.9925537109375,0.942852556705475,-0.082124724984169,2.26420140266418,55.988826751709,4.0,1.0,44.7670211791992,8.0,0.453541606664658,0.0,1.1479287147522,0.0,0.0,8.0,3.19566488265991,5.68821859359741,0.396689891815186,0.0,1.86344802379608,26.3234062194824,57.5299987792969,19.1567497253418,0.252665162086487,0.0
-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%29,17.3553714752197,-0.270260214805603,1.0,0.0535190440714359,8.0222225189209,43.2802772521973,0.141539007425308,-0.148052766919136,5.28979587554932,43.0176963806152,2.0,4.0,42.5695838928223,1.0,0.136082768440247,0.0,0.348461717367172,3.0,3.0,2.0,1.69999074935913,6.06963872909546,0.0,0.0,0.232307806611061,37.469409942627,99.0199966430664,10.0409135818481,0.461895674467087,0.0
-InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,10.5155553817749,2.0498780941125e-05,0.0,0.0641500279307365,5.77777767181396,18.9971122741699,0.0320750139653683,-0.00110895384568721,3.59183669090271,16.3294811248779,0.0,12.0,10.9971113204956,0.0,0.20412415266037,0.0,0.144337564706802,10.0,2.0,0.0,0.40824830532074,0.333333343267441,0.0,0.0,0.0,14.7199764251709,24.0599994659424,7.16293048858643,0.0307658463716507,0.0
-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%2C1H3,11.1111106872559,-0.0383247584104538,0.0,0.136147990822792,4.34911251068115,27.1632976531982,0.220315843820572,0.00149461149703711,1.76454293727875,27.9971122741699,0.0,10.0,23.6647415161133,0.0,0.378179311752319,0.0,0.731359124183655,7.0,1.0,1.0,0.969088971614838,5.29611921310425,0.0,0.0,0.277777791023254,16.7199764251709,,16.0852966308594,0.0798927396535873,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.20000004768372,-0.0895852074027061,0.0,0.0,1.44000005722046,5.66418409347534,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,9.22999954223633,0.0,0.168022021651268,0.0
-InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,5.0,0.00615544570609927,1.0,0.0,2.25,4.66446256637573,0.0,-0.00618324382230639,4.0,2.66418385505676,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,6.13445711135864,32.5900001525879,0.0,0.0244477801024914,0.0
-InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,5.0,-0.026994975283742,0.0,0.0,2.25,5.79864120483398,0.0,0.0252034142613411,4.0,3.10693192481995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.40824830532074,0.0,0.0,0.0,0.0,7.26891422271729,60.1599998474121,0.0,0.137647420167923,0.0
-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%29,14.0,-0.169192403554916,2.0,0.0,9.55102062225342,16.6851272583008,0.0,-0.123417653143406,7.03999996185303,18.0727481842041,0.0,0.0,17.3213233947754,4.0,0.0,1.0,0.0,0.0,0.0,6.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,16.6289024353027,65.2600021362305,2.0800838470459,0.207670852541924,1.41421353816986
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090900421143,-0.0101671973243356,0.0,0.0240562614053488,3.59999990463257,17.767578125,0.0354054644703865,0.00350089464336634,2.21453285217285,17.2107582092285,0.0,6.0,10.3528184890747,0.0,0.0680413842201233,0.0,0.175366476178169,3.0,3.0,0.0,0.971404492855072,1.65096366405487,0.0,0.0,0.333333343267441,14.0433835983276,80.3899993896484,5.85380077362061,0.135392814874649,0.0
-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%2C1H3,14.9173555374146,-0.0666496306657791,0.0,0.0642361119389534,5.65289258956909,36.0993919372559,0.12639494240284,-0.0187786258757114,2.390625,43.649845123291,0.0,9.0,45.0296783447266,0.0,0.175925925374031,0.0,0.422030478715897,6.0,6.0,0.0,1.58440625667572,13.8563365936279,0.0,0.0,0.627484321594238,23.4578647613525,68.2799987792969,15.9953508377075,0.309093177318573,0.0
-InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,13.4320983886719,-0.058704674243927,0.0,0.0555555559694767,5.32544374465942,35.446720123291,0.0802477896213531,0.00279146619141102,3.0625,36.000617980957,0.0,12.0,26.3286762237549,0.0,0.16666667163372,0.0,0.25,8.0,4.0,0.0,1.77670896053314,1.53261888027191,0.16666667163372,0.0,0.622008442878723,25.3966674804688,94.5599975585938,12.3619976043701,0.185845866799355,0.0
-InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,-0.0160443913191557,0.0,0.0,1.0,6.99627590179443,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,5.77446889877319,20.2299995422363,0.0,0.0706992447376251,0.0
-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%29,10.5155553817749,-0.137584418058395,0.0,0.123244717717171,4.24489784240723,33.0233001708984,0.120738692581654,0.171102777123451,2.34319519996643,24.183687210083,1.0,3.0,20.3844223022461,0.0,0.321975260972977,0.0,0.435857951641083,2.0,2.0,0.0,1.12200844287872,2.52506470680237,0.0,0.0,0.25,23.89111328125,,3.69772696495056,0.307073175907135,0.365148365497589
-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%29,19.7530860900879,-0.299468994140625,0.0,0.177121207118034,8.34714031219482,46.7227973937988,0.298699021339417,-0.00458543980494142,4.13527965545654,49.3911361694336,2.0,10.0,47.6015815734863,2.0,0.38864454627037,1.0,0.748911738395691,7.0,5.0,1.0,1.97197377681732,11.2252759933472,0.0,0.0,0.459564566612244,36.1706161499023,68.5299987792969,21.5080966949463,0.554041504859924,0.0
-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%2C1-2H3,13.4320983886719,-0.0147955995053053,0.0,0.0481125228106976,5.76000022888184,25.6647415161133,0.109910994768143,-0.00644512753933668,3.48444437980652,24.9971122741699,0.0,8.0,16.3323707580566,1.0,0.136082768440247,0.0,0.368390560150146,6.0,6.0,1.0,1.35105729103088,4.50854015350342,0.0,0.0,0.333333343267441,17.7199764251709,52.0400009155273,15.8385400772095,0.0351389832794666,0.0
-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%29,23.6586894989014,-0.293794274330139,1.0,0.0920459628105164,11.0394811630249,51.1291275024414,0.169249266386032,-0.0776382759213448,7.57119989395142,49.3816108703613,2.0,7.0,41.2761383056641,1.0,0.293633610010147,0.0,0.5838942527771,5.0,4.0,5.0,2.81377935409546,3.83851146697998,0.288675129413605,0.0,0.550863802433014,38.4766311645508,,15.060097694397,0.532957494258881,0.0
-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%29,10.1730108261108,-0.0549320131540298,0.0,0.163430035114288,3.78559994697571,26.6894702911377,0.286269396543503,-0.0541762560606003,1.6457142829895,25.3294811248779,3.0,5.0,21.7170867919922,3.0,0.350916475057602,0.0,0.691662490367889,4.0,2.0,1.0,1.10490465164185,7.79327058792114,0.0,0.0,0.247525274753571,16.079963684082,,10.8581981658936,0.134582966566086,0.0
-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%2C1-4H3,16.3718814849854,-0.121314816176891,0.0,0.0555555559694767,7.31985712051392,29.9971122741699,0.0526229776442051,0.0107605876401067,4.25,31.3294811248779,0.0,11.0,24.9971122741699,0.0,0.16666667163372,2.0,0.19245009124279,8.0,4.0,0.0,1.52578341960907,3.34162521362305,0.0,0.100000001490116,0.52578341960907,21.079963684082,30.3299999237061,15.6241292953491,0.196440890431404,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,8.0,-0.0550663843750954,1.0,0.0,3.9375,9.71620559692383,0.0,0.0175745915621519,5.0,7.55002069473267,0.0,1.0,6.38383531570435,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.696923434734344,0.0,0.0,0.0,0.0,10.2689142227173,49.7400016784668,1.0,0.198614105582237,1.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,8.10000038146973,-0.00826219841837883,0.0,0.020833333954215,2.93877553939819,14.3323707580566,0.0745281279087067,-0.00885003712028265,1.75,13.664740562439,0.0,3.0,7.16618537902832,0.0,0.0555555559694767,0.0,0.222222223877907,2.0,4.0,0.0,0.952529728412628,3.53277564048767,0.0,0.0,0.272165536880493,10.3599882125854,26.0200004577637,5.11154460906982,0.0178787317126989,0.0
-InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666650772095,-0.117957346141338,0.0,0.0220970865339041,1.63265311717987,8.77232265472412,0.0,-0.0119623141363263,0.979591846466064,2.52617335319519,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.0,0.0,0.0,7.43995237350464,59.939998626709,0.5,0.143685355782509,0.0
-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%2C7H2,41.6288070678711,-0.446674942970276,0.0,0.354475796222687,19.921875,93.3421020507812,0.58070033788681,0.248974069952965,10.3105802536011,103.418937683105,2.0,16.0,109.259742736816,7.0,0.587673127651215,2.0,1.0843780040741,13.0,7.0,14.0,3.38625907897949,13.2822780609131,0.117851130664349,0.0416666679084301,0.837739884853363,86.6688690185547,59.0800018310547,50.0928421020508,0.884966492652893,0.0
-InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,-0.140445277094841,0.0,0.0,1.0,52.2765197753906,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,35.8510131835938,0.0,0.0,0.175556600093842,0.0
-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%29,14.0625,-0.517523109912872,0.0,0.0621898733079433,5.55765581130981,32.7134857177734,0.0674257501959801,0.208081766963005,4.42361116409302,24.7582416534424,0.0,0.0,23.6017208099365,0.0,0.219821989536285,0.0,0.322104275226593,1.0,2.0,2.0,2.4018611907959,0.5,0.353553384542465,0.5,0.287863373756409,27.3771915435791,,2.94168281555176,0.675445020198822,0.81649661064148
-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%2C1-3H3,14.4099721908569,-0.0553979463875294,2.0,0.0555555559694767,6.96320009231567,26.3294811248779,0.0650455802679062,-0.00216462020762265,4.56599283218384,24.6618518829346,0.0,11.0,18.3294811248779,0.0,0.16666667163372,1.0,0.249296993017197,8.0,4.0,0.0,1.1969233751297,1.48674774169922,0.0,0.0,0.16666667163372,19.079963684082,27.9599990844727,11.0019655227661,0.149966642260551,0.365148365497589
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769233703613,0.00488941185176373,,0.0,4.48148155212402,21.5420475006104,0.0,-0.00685753207653761,2.72108840942383,21.4876613616943,0.0,5.0,18.0132789611816,0.0,0.0,,0.0,3.0,3.0,0.0,0.0,1.65096366405487,0.0,0.25,0.0,16.8178520202637,68.2799987792969,5.85380077362061,0.115718580782413,0.0
-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%2C1-3H3,15.0588235855103,-0.107393138110638,0.0,0.0240562614053488,6.25,26.3252010345459,0.0416575223207474,0.0168394390493631,5.01760005950928,25.0442943572998,1.0,4.0,21.0993919372559,1.0,0.0680413842201233,0.0,0.155437618494034,3.0,3.0,2.0,2.36539793014526,2.94168281555176,0.353553384542465,0.0,0.235702261328697,19.6833953857422,72.7200012207031,10.3251247406006,0.298204928636551,0.0
-InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,3.20000004768372,-0.0882729589939117,0.0,0.0,1.0,5.28382921218872,0.0,0.0275864638388157,0.639999985694885,6.88372325897217,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,13.4872226715088,12.5299997329712,2.0,0.232009291648865,0.0
-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%29,77.353515625,-1.46926975250244,4.0,0.252492874860764,33.2376556396484,165.036468505859,0.409390330314636,1.33364951610565,17.3600959777832,208.834686279297,19.0,1.0,244.418197631836,21.0,0.420313686132431,6.0,0.987238585948944,2.0,4.0,8.0,8.23192310333252,0.0,0.0,1.38262724876404,3.13955426216125,106.711364746094,,0.0,2.85620522499084,2.99563217163086
-InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,8.0,0.00702095637097955,0.0,0.0,3.9375,9.77102375030518,0.0,-0.0154998060315847,2.8125,9.660737991333,1.0,0.0,6.32836771011353,3.0,0.0,0.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,9.90892601013184,34.1399993896484,2.0,0.0652778372168541,0.0
-InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,-0.0633709132671356,1.0,0.0,4.16666650772095,7.27274608612061,0.0,-0.0186936315149069,6.0,5.16246128082275,1.0,0.0,3.66446256637573,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.40824830532074,0.0,0.0,0.0,0.0,8.90892601013184,38.6599998474121,1.0,0.0988028720021248,0.0
-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%2C1-2H3,16.3718814849854,-0.0492496341466904,2.0,0.0758903026580811,8.44444465637207,29.6584072113037,0.0660036280751228,-0.0683171004056931,5.05785131454468,29.4922218322754,0.0,9.0,22.6891918182373,0.0,0.16666667163372,1.0,0.249296993017197,4.0,2.0,3.0,1.03025674819946,0.793700516223907,0.0,0.100000001490116,0.0833333358168602,22.2144203186035,51.0200004577637,10.000599861145,0.241781741380692,0.80820620059967
-InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,7.63888883590698,-0.141916289925575,0.0,0.0532932952046394,3.1640625,18.1028366088867,0.0708615332841873,-0.0294161457568407,1.60000002384186,15.6604595184326,0.0,5.0,8.99627590179443,2.0,0.151374712586403,0.0,0.282117545604706,4.0,2.0,2.0,0.622008442878723,1.65096366405487,0.0,0.0,0.0833333358168602,12.5489377975464,44.4799995422363,8.44211196899414,0.244870468974113,0.0
-InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833330154419,-0.00179769203532487,,0.015625,3.3950617313385,38.1815567016602,0.0955731347203255,-0.0553342513740063,1.5625,77.8965454101562,0.0,6.0,58.8057632446289,0.0,0.0370370373129845,,0.222222223877907,0.0,6.0,0.0,1.15470051765442,9.1254653930664,0.0,0.0,0.666666686534882,51.3382377624512,20.2299995422363,0.0,0.226349651813507,0.0
-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,12.534722328186,0.0,0.0,0.111542902886868,4.75,36.0,0.208587795495987,0.0,1.82082641124725,40.0,0.0,12.0,35.0,0.0,0.307846754789352,0.0,0.675262272357941,12.0,0.0,0.0,1.16105437278748,13.0823335647583,0.0,0.0,0.372661560773849,20.0,0.0,31.8787746429443,0.0,0.0
-InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,9.09090900421143,-0.0814521536231041,1.0,0.129099443554878,3.59999990463257,33.2520294189453,0.445033371448517,-0.0600733235478401,1.9753086566925,23.7292385101318,3.0,0.0,20.4489231109619,0.0,0.0555555559694767,1.0,0.205950379371643,0.0,0.0,0.0,0.896162390708923,1.5,0.0,0.0,0.19245009124279,24.7499504089355,83.2699966430664,0.0,0.105320245027542,1.0
-InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,8.10000038146973,-0.00237844698131084,0.0,0.0589255653321743,3.40828394889832,13.0,0.0883883461356163,0.001416519517079,2.28571438789368,11.0,1.0,1.0,6.0,3.0,0.0833333358168602,0.0,0.131445854902267,0.0,0.0,3.0,0.788675129413605,1.31037068367004,0.0,0.0,0.16666667163372,10.0,0.0,7.06555128097534,0.00875798985362053,0.0
-InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,15.0,-0.0366798937320709,1.0,0.0,12.0714282989502,15.0520219802856,0.0,-0.0256960652768612,11.928994178772,13.9965543746948,0.0,0.0,11.6644620895386,9.0,0.0,1.0,0.0,0.0,0.0,10.0,0.288675129413605,0.0,0.0,0.0,0.0,16.4944458007812,32.6699981689453,0.0,0.0618683211505413,1.0
-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%29,23.6586894989014,-0.224177345633507,1.0,0.0661547183990479,8.859375,62.9798011779785,0.158829405903816,-0.146365493535995,5.43751811981201,66.1001434326172,0.0,12.0,63.9806175231934,0.0,0.181443691253662,0.0,0.469878643751144,6.0,6.0,0.0,4.316565990448,10.6923065185547,0.577350258827209,0.0,1.17462301254272,47.3967666625977,166.960006713867,18.0072765350342,0.606836438179016,0.0
-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%2C1-4H3,21.7027339935303,-0.484693378210068,0.0,0.182282716035843,8.02469158172607,48.8626899719238,0.24728998541832,0.249525681138039,4.30221223831177,62.8465538024902,3.0,2.0,60.2984199523926,4.0,0.457630306482315,1.0,0.705784499645233,0.0,0.0,5.0,3.06601619720459,6.5189266204834,0.25,0.0,1.42416501045227,32.7812728881836,105.669998168945,12.1310176849365,1.05591678619385,0.0
-InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,-0.00174343504477292,0.0,0.0,4.83950614929199,10.7710237503052,0.0,-0.0075646466575563,3.55555558204651,10.660737991333,0.0,2.0,8.494553565979,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,10.9089260101318,34.1399993896484,2.38110160827637,0.0521444082260132,0.0
-InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,11.0769233703613,-0.0824853256344795,0.0,0.015625,4.02216053009033,39.1815567016602,0.0949643030762672,-0.00238782679662108,1.77514791488647,79.8965454101562,0.0,6.0,66.7092361450195,0.0,0.0370370373129845,0.0,0.211374327540398,0.0,6.0,0.0,1.09833323955536,9.1254653930664,0.0,0.0,0.601579308509827,52.3382377624512,9.22999954223633,0.0,0.315867394208908,0.0
-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%2C1-6H2,20.0,-0.584031879901886,0.0,0.0,10.6875,85.2536849975586,0.0,-0.225339785218239,9.5625,203.039840698242,3.0,0.0,100.779823303223,3.0,0.0,0.0,0.0,0.0,0.0,6.0,1.79280209541321,0.5,0.176776692271233,0.0,0.0,288.296844482422,54.5699996948242,5.5027928352356,0.775110244750977,0.0
-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%29,8.10000038146973,-0.169594138860703,1.0,0.216506347060204,4.0,19.4749088287354,0.104443646967411,0.104608587920666,2.65088748931885,13.02907371521,2.0,0.0,8.66661834716797,1.0,0.201184466481209,0.0,0.142258897423744,0.0,0.0,1.0,0.492799282073975,0.5,0.0,0.0,0.0,17.9821853637695,85.75,1.70914804935455,0.235454559326172,0.0
-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%2C1-2H3,14.5833330154419,-0.0481378734111786,0.0,0.327493518590927,4.74687719345093,40.328369140625,0.701946496963501,0.00141182879451662,1.92627823352814,45.9925537109375,4.0,2.0,35.328369140625,9.0,0.428855359554291,0.0,0.974374115467072,0.0,0.0,8.0,2.39445400238037,5.02609777450562,0.235702261328697,0.0,1.08504247665405,22.5489387512207,37.2999992370605,19.4902648925781,0.201166540384293,0.0
-InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,7.11111116409302,-0.00993948988616467,0.0,0.0240562614053488,2.72222232818604,12.664740562439,0.0518340393900871,-0.0151079334318638,1.70414197444916,10.8309259414673,0.0,5.0,4.69235849380493,0.0,0.0680413842201233,0.0,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,9.7199764251709,52.0400009155273,5.85380077362061,0.0318416431546211,0.0
-InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,4.16666650772095,-0.181732878088951,0.0,0.0416666679084301,2.22222232818604,7.32836771011353,0.0,0.181732878088951,1.33333337306976,3.77446913719177,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,7.54893827438354,18.4599990844727,0.0,0.363465756177902,0.0
-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%29,13.4320983886719,-0.0950567200779915,1.0,0.0555555559694767,6.25,26.5476837158203,0.0506993904709816,-0.00164225057233125,4.0,23.8280334472656,0.0,10.0,19.4121551513672,0.0,0.16666667163372,0.0,0.23848395049572,8.0,4.0,0.0,1.23438096046448,2.66940569877625,0.0,0.0,0.0833333358168602,19.6365013122559,32.5900001525879,14.960919380188,0.194471120834351,0.0
-InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,8.10000038146973,-0.0287696048617363,1.0,0.0320750139653683,4.0,13.218207359314,0.0143443830311298,-0.0200254693627357,2.28571438789368,12.3289251327515,0.0,6.0,8.16273975372314,0.0,0.102062076330185,1.0,0.0589255653321743,5.0,1.0,0.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,11.4944448471069,32.6699981689453,3.04182171821594,0.0515683069825172,1.0
-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%29,13.4320983886719,-0.331926554441452,2.0,0.0809129029512405,5.76000022888184,31.5041694641113,0.0591005310416222,0.119356773793697,3.48444437980652,26.0607109069824,0.0,0.0,20.3727874755859,3.0,0.411866188049316,1.0,0.523541152477264,2.0,2.0,1.0,1.39516818523407,1.55034387111664,0.0,0.16666667163372,0.284517794847488,22.3122978210449,124.220001220703,5.89347696304321,0.63248199224472,1.33748066425323
-InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,6.50887584686279,-0.193208903074265,0.0,1.13841998577118,1.83673465251923,28.8933944702148,3.33132171630859,-0.274789959192276,0.87791496515274,30.0129337310791,0.0,0.0,12.0,0.0,0.70710676908493,3.0,2.00969266891479,0.0,0.0,3.0,1.02923774719238,0.0,0.096225045621395,1.5,0.644337594509125,23.8581314086914,50.9300003051758,0.0,0.229506134986877,0.0
-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%29,13.4320983886719,-0.198841705918312,2.0,0.0902296081185341,5.76000022888184,38.0750465393066,0.106034249067307,0.153337508440018,3.48444437980652,30.351749420166,0.0,3.0,31.4964447021484,0.0,0.287457466125488,0.0,0.464041620492935,2.0,2.0,0.0,1.44570577144623,3.38654565811157,0.0,0.0,0.25,27.6655807495117,145.570007324219,3.71151256561279,0.401251345872879,0.504717230796814
-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%2C17H2,15.3900003433228,-0.192517504096031,0.0,0.0598527938127518,8.32320022583008,27.1031150817871,0.0484449155628681,-0.101462237536907,5.11999988555908,26.4911079406738,0.0,12.0,22.2656688690186,0.0,0.185395404696465,0.0,0.203614637255669,9.0,3.0,1.0,0.811611413955688,2.19251728057861,0.0,0.0,0.19245009124279,20.9089260101318,52.3199996948242,12.5101585388184,0.295175641775131,0.0
-InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,9.09090900421143,-0.0755610838532448,0.0,0.0277777779847383,4.13265323638916,16.4352073669434,0.0237628296017647,-0.027259599417448,2.21453285217285,16.8783874511719,0.0,6.0,14.5417680740356,0.0,0.0833333358168602,0.0,0.107038088142872,4.0,2.0,0.0,0.636082768440247,1.0,0.0,0.0,0.20412415266037,13.6833953857422,43.3699989318848,4.29827976226807,0.21725906431675,0.0
-InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,9.09090900421143,-0.0475583486258984,1.0,0.0277777779847383,4.13265323638916,16.3817768096924,0.0229216124862432,-0.023359015583992,2.5,15.4924955368042,0.0,6.0,9.7445249557495,0.0,0.0833333358168602,1.0,0.131445854902267,4.0,2.0,0.0,0.6910440325737,0.333333343267441,0.0,0.0,0.117851130664349,13.9964895248413,32.6699981689453,5.65685415267944,0.115254864096642,1.0
-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%29,45.5253982543945,-0.46342945098877,2.0,0.133306607604027,17.40234375,126.62434387207,0.261664479970932,-0.176460549235344,10.3834991455078,136.310974121094,0.0,26.0,149.746063232422,0.0,0.368499606847763,0.0,0.840221405029297,12.0,12.0,0.0,8.41408634185791,22.3068714141846,1.15470051765442,0.0,2.30637145042419,93.5135040283203,385.959991455078,38.9521408081055,1.23233139514923,0.0
-InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,4.0,-0.043231438845396,0.0,0.0,1.33333337306976,7.58691644668579,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,10.847728729248,88.6699981689453,0.0,0.0638763979077339,0.0
-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%29,31.5918369293213,-0.623677730560303,1.0,0.361983865499496,11.3126106262207,100.655982971191,0.68848043680191,0.147209987044334,4.74542760848999,121.302955627441,6.0,1.0,128.101608276367,12.0,0.824619114398956,3.0,1.92423570156097,3.0,3.0,6.0,4.4553074836731,21.7924346923828,0.201184466481209,0.522757947444916,1.82215714454651,91.9303741455078,,28.9527835845947,0.97294968366623,1.01408660411835
-InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,9.55102062225342,-0.1414924710989,0.0,0.0778684094548225,4.02216053009033,26.2702007293701,0.0824442580342293,0.140568628907204,2.08333325386047,19.2670211791992,1.0,3.0,19.3852005004883,1.0,0.219416096806526,0.0,0.389442652463913,2.0,2.0,2.0,0.833333313465118,1.65096366405487,0.0,0.0,0.25,22.1711368560791,100.089996337891,5.8319354057312,0.292477875947952,0.200000002980232
-InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,7.11111116409302,-0.219208955764771,2.0,0.0460565350949764,2.72222232818604,15.5706853866577,0.0264359842985868,-0.225979670882225,1.4693877696991,12.2935647964478,0.0,0.0,7.98796224594116,0.0,0.260491460561752,1.0,0.300349175930023,0.0,0.0,1.0,0.6910440325737,0.5,0.0,0.0,0.117851130664349,12.4033708572388,82.3300018310547,1.41421353816986,0.343413174152374,1.41421353816986
-InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,8.10000038146973,-0.0322740711271763,1.0,0.0,4.76033067703247,12.218207359314,0.0,-0.0211227033287287,3.11111116409302,13.3289251327515,0.0,0.0,9.16273975372314,5.0,0.0,1.0,0.0,0.0,0.0,7.0,0.20412415266037,0.0,0.0,0.0,0.0,11.4944448471069,32.6699981689453,0.0,0.0583857260644436,1.0
-InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,-0.154796242713928,0.0,0.0,1.63265311717987,13.83327293396,0.0,0.112854935228825,5.33333349227905,7.50613260269165,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.56066012382507,0.0,0.353553384542465,0.0,0.0,12.0081768035889,0.0,0.0,0.407212108373642,0.0
-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%2C1-2H3,6.0,-0.0204532295465469,0.0,0.0,3.20000004768372,23.9097633361816,0.0,-0.00328892027027905,3.0,73.4994583129883,1.0,0.0,19.6369514465332,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,100.228935241699,0.0,2.0,0.116667233407497,0.0
-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%2C1H3,13.0050001144409,-0.0760945007205009,0.0,0.0642361119389534,4.83555555343628,31.660737991333,0.129106134176254,-0.0419346615672112,1.98347103595734,38.321475982666,0.0,9.0,34.3729400634766,0.0,0.175925925374031,0.0,0.445511013269424,6.0,6.0,0.0,1.33241188526154,13.8563365936279,0.0,0.0,0.601001560688019,19.9089260101318,60.1599998474121,15.9953508377075,0.26698899269104,0.0
-InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,10.5155553817749,-0.0164571460336447,0.0,0.0555555559694767,4.67999982833862,27.8069496154785,0.0907718539237976,-2.13390758290188e-05,2.75,25.8069496154785,0.0,10.0,21.8069496154785,0.0,0.16666667163372,0.0,0.262891709804535,8.0,4.0,0.0,0.910683631896973,2.52506470680237,0.0,0.0,0.0833333358168602,29.4255065917969,0.0,13.6529321670532,0.0506796278059483,0.0
-InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,8.0,-0.119906604290009,0.0,0.0,3.9375,9.38411331176758,0.0,-0.0183780789375305,2.8125,8.66418361663818,0.0,0.0,5.66418409347534,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,9.13445663452148,20.3099994659424,1.0,0.195098370313644,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,-0.0672179237008095,0.0,0.0,4.0,3.66418385505676,0.0,-0.0898998230695724,4.0,2.66418385505676,0.0,1.0,1.77446901798248,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.54893827438354,37.2999992370605,0.0,0.203314870595932,0.0
-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%2C6H2,9.55102062225342,-0.0739396959543228,1.0,0.111313574016094,4.48148155212402,19.7167625427246,0.10412809252739,-0.054858572781086,2.08333325386047,17.8274803161621,1.0,2.0,16.0210056304932,3.0,0.253436774015427,1.0,0.286596477031708,4.0,1.0,3.0,0.469416111707687,1.0,0.0,0.0,0.136082768440247,14.8544330596924,45.560001373291,6.88320255279541,0.138038620352745,1.0
-InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,-0.0916610360145569,1.0,0.0,4.76033067703247,15.0133867263794,0.0,-0.145895257592201,4.48000001907349,13.1006908416748,0.0,0.0,11.8469696044922,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.879652798175812,0.0,0.0,0.333333343267441,0.16666667163372,14.1233472824097,102.690002441406,0.0,0.157858401536942,2.37841415405273
-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%29,9.2421875,-0.166599407792091,0.0,0.219020053744316,3.53875231742859,25.5756320953369,0.315344512462616,-0.0481136068701744,1.546875,23.1880264282227,3.0,0.0,16.3570995330811,6.0,0.37359693646431,1.0,0.648104131221771,0.0,0.0,6.0,0.894173979759216,2.80396580696106,0.0,0.0,0.191638320684433,15.4399518966675,53.7000007629395,8.9062271118164,0.229221642017365,1.0
-InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,-0.0123502882197499,,0.0277777779847383,2.51999998092651,14.2358455657959,0.0475345477461815,-0.0010634494246915,1.79999995231628,11.2358455657959,0.0,6.0,4.11792278289795,0.0,0.0833333358168602,,0.16666667163372,4.0,2.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,0.0,16.0727424621582,26.0200004577637,5.65685415267944,0.0410009883344173,0.0
-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%2C1-3H3,22.6800003051758,-0.140002518892288,0.0,0.0919278040528297,12.0,40.1624603271484,0.0573041327297688,0.134300261735916,6.76000022888184,42.2176513671875,0.0,15.0,44.1624603271484,1.0,0.287457466125488,1.0,0.22488921880722,14.0,4.0,3.0,1.35956633090973,6.53404712677002,0.0,0.0,0.224513411521912,29.1344566345215,12.4700002670288,29.4478054046631,0.246040821075439,0.0
-InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,10.0833330154419,-0.106612525880337,0.0,0.0277777779847383,4.296875,19.2096767425537,0.0263114888221025,0.0082709826529026,2.77777767181396,17.989107131958,0.0,5.0,12.8229207992554,0.0,0.0833333358168602,0.0,0.096225045621395,4.0,2.0,0.0,1.0,1.31037068367004,0.0,0.0,0.333333343267441,15.4578638076782,71.4400024414062,7.06555128097534,0.253664493560791,0.0
-InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.0,-0.054764349013567,0.0,0.0,2.25,5.0517430305481,0.0,-0.00116690469440073,4.0,2.49827718734741,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,6.13445711135864,44.0800018310547,1.0,0.0985980704426765,0.0
-InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,7.11111116409302,-0.0289624854922295,1.0,0.0645497217774391,3.23966932296753,12.3843927383423,0.0934172347187996,-0.0169413592666388,1.70414197444916,11.3289251327515,1.0,0.0,6.16246128082275,4.0,0.0833333358168602,1.0,0.142258897423744,0.0,0.0,4.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,10.4944448471069,32.6699981689453,2.14913988113403,0.0560911558568478,1.0
-InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,5.0,-0.0584019608795643,0.0,0.0,4.0,3.33209204673767,0.0,0.0135728493332863,4.0,2.33209204673767,0.0,2.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,17.0699996948242,0.0,0.138594746589661,0.0
-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%29,15.8790168762207,-0.272665917873383,0.0,0.102765679359436,7.51300716400146,34.6274223327637,0.146612524986267,-0.0286766160279512,3.50459718704224,35.0462913513184,3.0,5.0,35.5445671081543,2.0,0.283505767583847,1.0,0.469534516334534,5.0,1.0,4.0,0.946699976921082,5.45069169998169,0.0,0.0,0.330933094024658,23.5744094848633,,13.6788063049316,0.397951990365982,1.88988161087036
-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%2C1-2H3,14.4099721908569,-0.186852395534515,0.0,0.108178533613682,7.55555534362793,30.366455078125,0.04837891086936,0.0686743706464767,4.89795923233032,23.4705638885498,0.0,6.0,24.8352375030518,0.0,0.20412415266037,2.0,0.117851130664349,7.0,2.0,3.0,0.945705771446228,0.333333343267441,0.0,0.333333343267441,0.0833333358168602,25.2077178955078,,7.41553068161011,0.261262387037277,0.63245552778244
-InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,9.0,-0.13503660261631,1.0,0.0,4.83950614929199,12.1007270812988,0.0,-0.0157875139266253,3.55555558204651,12.0867547988892,0.0,0.0,10.5847434997559,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,13.1309461593628,76.75,0.81649661064148,0.266876935958862,1.0
-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,15.3900003433228,-0.0869998782873154,0.0,0.0555555559694767,6.18549346923828,65.800422668457,0.095069095492363,0.012772997841239,3.98615908622742,47.5173721313477,1.0,10.0,55.3243217468262,0.0,0.16666667163372,0.0,0.262891709804535,8.0,4.0,0.0,2.37293410301208,3.34162521362305,0.288675129413605,0.0,0.38490018248558,57.5637664794922,0.0,15.6241292953491,0.181655734777451,0.0
-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%29,15.3900003433228,-0.441086739301682,2.0,0.0500000007450581,7.13580226898193,32.2040863037109,0.0781284347176552,0.321773022413254,5.11999988555908,28.5945777893066,0.0,0.0,25.8980331420898,1.0,0.136082768440247,2.0,0.368390560150146,0.0,0.0,7.0,1.56294882297516,1.19055080413818,0.0,0.25,0.0,23.5378284454346,,7.64750289916992,0.753251075744629,0.872871577739716
-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%2C1-2H3,15.0588235855103,-0.202354148030281,1.0,0.0277777779847383,6.80529308319092,32.7131538391113,0.0518641658127308,-0.00520477490499616,5.01760005950928,31.0499267578125,0.0,0.0,24.6576347351074,5.0,0.0833333358168602,1.0,0.125,4.0,2.0,2.0,1.77216470241547,0.333333343267441,0.20412415266037,0.0,0.348461717367172,26.9456043243408,84.4199981689453,5.67068290710449,0.340674638748169,1.0
-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%29,23.6586894989014,-0.255143344402313,1.0,0.0666533038020134,8.859375,62.9798011779785,0.149838209152222,0.0686078891158104,5.25777769088745,68.0492248535156,0.0,12.0,68.7629470825195,0.0,0.184249803423882,0.0,0.438664078712463,6.0,6.0,0.0,4.23710632324219,10.5928373336792,0.577350258827209,0.0,1.18675184249878,47.3967666625977,166.960006713867,16.8899765014648,0.590812921524048,0.0
-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%2C1-6H3,33.8842163085938,-0.862387001514435,0.0,0.233735054731369,14.6319446563721,80.19189453125,0.488013982772827,0.258515596389771,6.43681001663208,97.4848098754883,6.0,0.0,100.837020874023,17.0,0.492096543312073,1.0,1.11555051803589,5.0,7.0,5.0,2.90588569641113,28.4149227142334,0.0,0.0,0.862055361270905,51.6901969909668,0.0,35.1200637817383,1.58534979820251,0.333333343267441
-InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,9.55102062225342,-0.0293789822608232,0.0,0.0455728359520435,4.02216053009033,21.2695789337158,0.0585863515734673,-0.031903263181448,1.91999995708466,21.5192813873291,0.0,7.0,18.100040435791,0.0,0.151374712586403,0.0,0.24254684150219,6.0,1.0,0.0,0.772165536880493,2.38110160827637,0.0,0.0,0.259679704904556,15.2689142227173,58.7099990844727,8.30252838134766,0.142294719815254,0.333333343267441
-InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,14.0625,-0.250089645385742,2.0,0.102627165615559,6.07438039779663,26.2081336975098,0.118362203240395,-0.0859729424118996,3.02972650527954,29.5089302062988,2.0,0.0,29.5326690673828,1.0,0.207336157560349,3.0,0.325655966997147,0.0,0.0,1.0,1.14675068855286,2.38110160827637,0.0,0.908560276031494,0.420386165380478,20.4833354949951,100.230003356934,1.31037068367004,0.419948488473892,3.39886260032654
-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%29,13.0050001144409,-0.113865196704865,1.0,0.136760577559471,5.17479181289673,31.0482978820801,0.194826200604439,0.000485346652567387,2.40000009536743,30.9928302764893,0.0,9.0,27.3249225616455,0.0,0.396968424320221,0.0,0.71921294927597,7.0,5.0,0.0,1.34915363788605,8.90736103057861,0.0,0.0,0.323801517486572,19.9089260101318,49.6599998474121,17.4995098114014,0.255344897508621,0.0
-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%29,19.3263893127441,-0.197988972067833,2.0,0.0555555559694767,8.39273357391357,45.5502052307129,0.0730179771780968,0.00239838822744787,5.5,44.6648025512695,0.0,12.0,39.6570434570312,0.0,0.16666667163372,0.0,0.201184466481209,8.0,4.0,0.0,2.42410349845886,3.07406187057495,0.16666667163372,0.0,0.622008442878723,32.9456062316895,107.699996948242,14.4929752349854,0.417150765657425,0.0
-InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,18.0,-0.0366798937320709,1.0,0.0,15.0588235855103,18.0520210266113,0.0,-0.0256960652768612,15.0,16.9965553283691,0.0,0.0,14.6644620895386,12.0,0.0,1.0,0.0,0.0,0.0,13.0,0.288675129413605,0.0,0.0,0.0,0.0,19.4944458007812,32.6699981689453,0.0,0.0618683211505413,1.0
-InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,-0.131692856550217,1.0,0.0,4.83950614929199,11.8510341644287,0.0,-0.0194794684648514,3.55555558204651,11.7955665588379,0.0,0.0,10.0438623428345,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,12.4033708572388,96.9800033569336,0.81649661064148,0.255220711231232,1.0
-InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,5.14285707473755,-0.000488055811729282,,0.0320750139653683,2.34375,8.0,0.0320750139653683,-1.5397899915115e-05,1.5,5.0,0.0,5.0,1.0,0.0,0.102062076330185,,0.102062076330185,5.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,7.0,0.0,3.04182171821594,0.00145821506157517,0.0
-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%2C1-4H3,22.2908096313477,-0.450433939695358,0.0,0.0,9.46745586395264,44.8664131164551,0.0,0.0978848561644554,5.51770114898682,57.9655265808105,2.0,3.0,56.3021469116211,3.0,0.0,1.0,0.0,0.0,0.0,5.0,2.53575944900513,7.17539262771606,0.16666667163372,0.0,1.18995404243469,31.0068016052246,93.1399993896484,14.7560434341431,0.870891332626343,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,5.0,-0.0210136231034994,1.0,,2.25,5.21792840957642,,0.00920144189149141,4.0,2.33209204673767,0.0,0.0,0.0,0.0,,0.0,,0.0,0.0,0.0,,0.0,,0.0,,6.49444532394409,29.4300003051758,0.0,0.125866964459419,1.0
-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%29,17.0526313781738,-0.168569728732109,0.0,0.0277777779847383,9.83364868164062,29.0068683624268,0.0320644564926624,0.125722497701645,6.81656789779663,28.8810997009277,0.0,5.0,30.6373195648193,3.0,0.0833333358168602,1.0,0.107038088142872,4.0,2.0,7.0,0.945705771446228,0.685006737709045,0.0,0.0,0.0833333358168602,36.3344345092773,40.5400009155273,10.6466913223267,0.373131155967712,0.0
-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%29,12.4567470550537,-0.187744572758675,2.0,0.137453347444534,5.55765581130981,33.6116142272949,0.165573254227638,-0.151890367269516,3.02972650527954,29.4144744873047,0.0,4.0,25.2457790374756,0.0,0.287457466125488,1.0,0.397697448730469,0.0,0.0,0.0,1.00886201858521,2.67269611358643,0.0,0.0,0.25,25.1166439056396,106.389999389648,5.61932992935181,0.232532426714897,1.5
-InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,5.14285707473755,-0.149864181876183,0.0,0.151152268052101,1.85185182094574,13.9192867279053,0.0866025388240814,-0.0210218951106071,0.959999978542328,10.1755409240723,1.0,0.0,0.0,0.0,0.235702261328697,1.0,0.117851130664349,0.0,0.0,2.0,0.471404522657394,0.0,0.0,0.0,0.16666667163372,13.847728729248,56.6199989318848,1.0,0.166126951575279,0.5
-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%29,11.484375,-0.258491635322571,1.0,0.0518340393900871,5.36507940292358,23.5455856323242,0.0675251036882401,-0.0879223123192787,2.76543211936951,23.1587371826172,0.0,8.0,18.9928302764893,0.0,0.151374712586403,0.0,0.251375645399094,7.0,1.0,0.0,0.75809121131897,3.14734530448914,0.0,0.0,0.136082768440247,16.9089260101318,41.8199996948242,11.1401453018188,0.27905410528183,0.0
-InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.69421482086182,-0.242228090763092,0.0,0.0580769516527653,2.55999994277954,17.7670211791992,0.058547168970108,-0.0559304244816303,1.24099719524384,12.9925518035889,0.0,6.0,7.77074480056763,0.0,0.234708055853844,0.0,0.330230087041855,3.0,3.0,1.0,0.622008442878723,1.65096366405487,0.0,0.0,0.0833333358168602,12.3234071731567,0.0,6.89817905426025,0.358482718467712,0.0
-InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.14285707473755,-0.00822960771620274,,0.0320750139653683,2.34375,11.9034748077393,0.0363696478307247,-0.000310150673612952,1.5,8.90347480773926,0.0,6.0,2.95173740386963,0.0,0.102062076330185,,0.102062076330185,5.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,14.7127532958984,0.0,3.04182171821594,0.0253398139029741,0.0
-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%29,16.3718814849854,-0.288302630186081,0.0,0.284187465906143,8.44444465637207,43.2590675354004,0.277662605047226,0.00632217526435852,5.731529712677,36.5402870178223,4.0,0.0,36.0811233520508,1.0,0.367851138114929,0.0,0.308222562074661,0.0,0.0,4.0,1.21886551380157,2.12515473365784,0.0,0.0,0.117851130664349,41.2631645202637,220.399993896484,5.34212827682495,0.400347799062729,0.0
-InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,-0.100243918597698,0.0,0.0,5.76000022888184,15.1105937957764,0.0,0.0223692487925291,5.53086423873901,12.6070861816406,1.0,0.0,10.4474334716797,2.0,0.0,0.0,0.0,0.0,0.0,3.0,0.569035589694977,1.0,0.0,0.0,0.235702261328697,18.036678314209,88.620002746582,2.40685200691223,0.267620921134949,0.0
-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%29,21.043478012085,-0.322112530469894,0.0,0.0320750139653683,9.474609375,64.7498016357422,0.0278125647455454,-0.109405919909477,8.08080768585205,57.0192337036133,2.0,6.0,61.1504821777344,2.0,0.102062076330185,0.0,0.0510310381650925,5.0,1.0,2.0,2.93808770179749,0.47247040271759,0.380900830030441,0.0,0.348461717367172,50.4915390014648,140.210006713867,4.20838594436646,0.473808616399765,0.0
-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%29,20.7270412445068,-0.313222765922546,1.0,0.176365107297897,11.1111106872559,40.263988494873,0.154757931828499,-0.06329395622015,6.84297513961792,37.1250495910645,1.0,5.0,31.1003189086914,4.0,0.417703211307526,2.0,0.490369111299515,4.0,2.0,10.0,1.21886551380157,1.20342600345612,0.0,0.090909093618393,0.117851130664349,29.3488788604736,72.3600006103516,11.4403142929077,0.561092436313629,1.4633172750473
-InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,11.484375,-0.282930165529251,0.0,0.0912870913743973,5.91499996185303,35.8535461425781,0.0787234753370285,0.335050463676453,3.5,31.5990962982178,0.0,0.0,27.5719432830811,0.0,0.20412415266037,2.0,0.131094351410866,0.0,0.0,8.0,0.606493055820465,0.0,0.0,0.333333343267441,0.117851130664349,29.5244197845459,82.3300018310547,2.74635624885559,0.516918659210205,0.0
-InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,-0.000482969044242054,0.0,0.0,2.25,4.0,0.0,-7.99172357801581e-06,4.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,5.0,0.0,1.0,0.00146101729478687,0.0
-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%2C1-3H3,17.8111991882324,-0.375443369150162,0.0,0.225366085767746,6.06374979019165,46.530876159668,0.301487296819687,-0.0446508452296257,2.80612254142761,55.6848983764648,3.0,1.0,53.1272735595703,3.0,0.383276641368866,1.0,0.594116032123566,0.0,0.0,4.0,2.87230467796326,5.68821859359741,0.288675129413605,0.0,2.18678307533264,28.0068016052246,96.3000030517578,9.94646644592285,0.828177630901337,0.0
-InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.10000038146973,-0.00777870789170265,0.0,0.020833333954215,2.93877553939819,14.3323707580566,0.0745281279087067,0.000671955232974142,1.75,13.498556137085,0.0,3.0,6.33237028121948,0.0,0.0555555559694767,0.0,0.222222223877907,2.0,4.0,0.0,0.942809045314789,3.30192732810974,0.0,0.0,0.333333343267441,10.3599882125854,26.0200004577637,5.65685415267944,0.0189050417393446,0.0
-InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,-0.149724051356316,0.0,0.0,3.20000004768372,6.77074480056763,0.0,-0.0115832202136517,5.33333349227905,3.33209204673767,0.0,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,7.54893827438354,26.2999992370605,0.5,0.249892115592957,0.0
-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,-0.352232396602631,0.0,0.0,6.45333337783813,19.8145141601562,0.0,0.63241720199585,8.33333301544189,15.3207960128784,0.0,0.0,18.9851036071777,0.0,0.0,1.0,0.0,0.0,0.0,3.0,1.42886900901794,0.75,0.0,0.0,0.0,18.0068016052246,115.139999389648,4.32674884796143,0.722767889499664,0.0
-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%29,10.1730108261108,-0.166849657893181,0.0,0.20159113407135,3.78559994697571,27.5756320953369,0.365496009588242,-0.0502743944525719,1.6457142829895,26.5203971862793,4.0,0.0,19.3570995330811,5.0,0.348110347986221,1.0,0.713029801845551,0.0,0.0,5.0,1.09929239749908,4.32963848114014,0.0,0.0,0.275377541780472,16.4399528503418,53.7000007629395,9.28120708465576,0.229020684957504,1.0
-InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,10.0,-0.170959129929543,1.0,0.0,4.0,19.4696941375732,0.0,0.0863198786973953,5.53086423873901,12.530517578125,0.0,0.0,13.9435024261475,0.0,0.0,1.0,0.0,0.0,0.0,2.0,1.76478433609009,0.0,0.353553384542465,0.0,0.0,16.0005779266357,32.6699981689453,0.0,0.343220502138138,1.0
-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%29,11.0,-0.144698187708855,1.0,0.0,5.625,14.9889516830444,0.0,0.0491924658417702,7.90123462677002,10.8821125030518,0.0,0.0,10.9928302764893,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.10517168045044,0.333333343267441,0.0,0.0,0.0,14.0433835983276,73.129997253418,2.82842707633972,0.359595775604248,1.0
-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%29,19.0476188659668,-0.349193751811981,1.0,0.0645284727215767,9.20918369293213,38.0726661682129,0.0581285208463669,0.115501619875431,9.58579921722412,25.7217102050781,0.0,0.0,25.2930908203125,4.0,0.16666667163372,1.0,0.165963649749756,0.0,0.0,7.0,2.66583180427551,0.598408460617065,0.353553384542465,0.0,0.0,28.4405288696289,107.589996337891,5.5662636756897,0.617892742156982,1.21644043922424
-InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,8.10000038146973,-0.0175785459578037,,0.020833333954215,2.93877553939819,26.3746089935303,0.0801852867007256,-0.0263081453740597,1.75,31.2385787963867,0.0,6.0,36.3255653381348,0.0,0.0555555559694767,,0.222222223877907,2.0,4.0,0.0,0.952529728412628,3.53277564048767,0.0,0.0,0.272165536880493,33.9127311706543,20.2299995422363,5.11154460906982,0.150273352861404,0.0
-InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,3.20000004768372,-0.147235631942749,0.0,0.0,1.0,5.43865299224854,0.0,-0.0431030578911304,0.444444447755814,1.33209192752838,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,6.54893827438354,26.2999992370605,1.41421353816986,0.279180258512497,0.0
-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%29,10.1730108261108,-0.0837952494621277,0.0,0.160207107663155,3.78559994697571,26.7170867919922,0.256880134344101,-0.041881013661623,1.6457142829895,25.8280372619629,3.0,5.0,18.1909141540527,1.0,0.361111104488373,0.0,0.667927622795105,4.0,2.0,1.0,1.07690334320068,7.24288654327393,0.0,0.0,0.358304977416992,16.079963684082,,10.8201303482056,0.128570348024368,0.0
-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%29,13.9591836929321,-0.12129382789135,1.0,0.14139948785305,5.080078125,35.1005973815918,0.20923838019371,0.0194474253803492,2.49215793609619,35.7095947265625,0.0,7.0,23.8272018432617,0.0,0.451723903417587,0.0,0.84148120880127,5.0,5.0,0.0,2.02133393287659,4.84204006195068,0.16666667163372,0.0,0.836019217967987,21.6289024353027,77.5400009155273,11.6942844390869,0.263081818819046,0.0
-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%2C1-2H3,19.3222351074219,-0.116196513175964,0.0,0.33823236823082,6.25,51.3209190368652,0.772049725055695,0.0700110420584679,2.48601984977722,64.8661346435547,4.0,5.0,60.4200325012207,6.0,0.42502373456955,0.0,1.11664521694183,0.0,0.0,6.0,3.17036509513855,6.86643552780151,0.321975260972977,0.0,1.78144609928131,29.8723449707031,94.8300018310547,20.1967220306396,0.522666752338409,0.0
-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%29,13.9591836929321,-0.155013367533684,0.0,0.148484319448471,5.78000020980835,40.8041305541992,0.181132480502129,-0.0291728228330612,2.88000011444092,41.4958534240723,0.0,7.0,32.5471611022949,1.0,0.274971663951874,0.0,0.544827580451965,4.0,2.0,1.0,1.3717850446701,6.07259321212769,0.0,0.0,0.414266437292099,28.5311241149902,118.680000305176,11.3806419372559,0.281095534563065,0.400000005960464
-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%2C7-10H2,17.4156379699707,-0.262556284666061,0.0,0.182595908641815,7.70914125442505,49.4412994384766,0.181140303611755,0.108117580413818,3.75887584686279,50.8839721679688,0.0,7.0,43.5204277038574,1.0,0.377033710479736,1.0,0.580272614955902,4.0,2.0,5.0,1.43883216381073,6.07259321212769,0.0,0.142857149243355,0.441638320684433,33.89111328125,112.309997558594,16.6691360473633,0.477977275848389,1.06365919113159
-InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,5.0,-0.089219331741333,0.0,0.0,2.25,5.60483837127686,0.0,0.049066536128521,4.0,3.10693192481995,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.40824830532074,0.0,0.0,0.0,0.0,6.90892601013184,63.3199996948242,1.0,0.25019508600235,0.0
-InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,8.10000038146973,-0.136895745992661,0.0,0.0706449747085571,2.93877553939819,16.9895553588867,0.0652283281087875,0.0779091194272041,1.55017304420471,14.62965965271,0.0,0.0,9.60148525238037,0.0,0.248005643486977,0.0,0.318447262048721,1.0,2.0,0.0,0.897568464279175,0.5,0.0,0.5,0.350732952356339,12.6289024353027,63.6399993896484,1.41421353816986,0.240893259644508,0.81649661064148
-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,13.4399995803833,0.0640422403812408,0.0,3.85983943939209,2.22222232818604,125.025894165039,12.4850835800171,-0.516125321388245,0.473372787237167,277.422973632812,1.0,0.0,257.476348876953,2.0,3.41489005088806,0.0,10.5035638809204,0.0,0.0,0.0,4.779700756073,0.0,0.716506361961365,0.0,5.76606512069702,105.840286254883,0.0,0.0,0.537679433822632,0.0
-InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,-0.041026946157217,1.0,0.0,2.25,4.88583660125732,0.0,-0.0309791192412376,4.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,6.49444532394409,32.6699981689453,0.0,0.0653609186410904,1.0
-InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,11.0,-0.364858984947205,0.0,0.0,3.59999990463257,27.213399887085,0.0,-0.39861935377121,1.9753086566925,21.9867744445801,0.0,0.0,12.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,1.46225047111511,0.0,0.096225045621395,1.5,1.28867518901825,18.504846572876,36.5999984741211,0.0,0.330312192440033,0.0
-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%29,11.0769233703613,-0.17573007941246,2.0,0.0558150969445705,5.02422142028809,20.2950038909912,0.0539997443556786,-0.118189662694931,3.32409977912903,17.2950038909912,2.0,0.0,16.5437164306641,1.0,0.151374712586403,1.0,0.243120849132538,0.0,0.0,1.0,1.04433107376099,2.38110160827637,0.0,0.0,0.20412415266037,15.9343976974487,17.0699996948242,1.31037068367004,0.41605669260025,1.59054148197174
-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%2C1-2H3,35.3107643127441,-0.334104150533676,0.0,0.366010159254074,14.6319446563721,81.3277893066406,0.80411422252655,0.226067692041397,6.95155715942383,97.0793228149414,4.0,10.0,96.721534729004,9.0,0.508357048034668,1.0,1.22368335723877,4.0,2.0,13.0,3.996497631073,8.10690975189209,0.321975260972977,0.0,1.86477935314178,64.4323120117188,104.139999389648,31.6506214141846,0.882859885692596,0.0
-InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,12.0714282989502,-0.0217668302357197,0.0,0.015625,4.67999982833862,35.9462699890137,0.0864933356642723,-0.168950691819191,2.02040815353394,64.5110931396484,0.0,4.0,65.2825164794922,0.0,0.0370370373129845,0.0,0.200526431202888,0.0,6.0,0.0,1.04196584224701,9.1254653930664,0.0,0.0,0.536491930484772,45.5709915161133,47.5800018310547,5.24148273468018,0.327585756778717,0.0
-InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,11.0,-0.0617987066507339,1.0,0.0,5.625,14.5465745925903,0.0,0.0711429193615913,6.40000009536743,12.4358568191528,2.0,0.0,13.7676706314087,2.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0206207036972,0.25,0.0,0.0,0.0,14.0433835983276,73.129997253418,2.30940103530884,0.231049239635468,1.0
-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%2C4-5H2,10.1730108261108,-0.00506223505362868,0.0,0.148308381438255,3.78559994697571,26.7710227966309,0.219811335206032,-0.00350326765328646,1.55555558204651,26.8269233703613,1.0,5.0,23.4911079406738,3.0,0.315235257148743,0.0,0.563661098480225,2.0,4.0,3.0,1.04994332790375,6.08364343643188,0.0,0.0,0.348110347986221,16.9089260101318,34.1399993896484,15.7143325805664,0.0636431500315666,0.0
-InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,12.0,-0.197442963719368,2.0,0.0,7.63888883590698,16.9689559936523,0.0,3.78514705516864e-05,5.32544374465942,18.7361164093018,0.0,0.0,17.660062789917,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,23.1161251068115,85.4899978637695,1.63299322128296,0.361013442277908,1.41421353816986
-InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,-0.215733915567398,0.0,0.0,3.20000004768372,7.21349287033081,0.0,-0.0234279092401266,5.33333349227905,3.49827718734741,0.0,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.40824830532074,0.0,0.0,0.0,0.0,7.90892601013184,53.310001373291,0.5,0.251423269510269,0.0
-InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,3.20000004768372,-0.0814744234085083,0.0,0.0,1.0,3.33209204673767,0.0,-0.000477831112220883,0.639999985694885,2.33209204673767,1.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,5.77446889877319,12.5299997329712,2.0,0.174689188599586,0.0
-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%29,19.7530860900879,-0.315330684185028,1.0,0.124648496508598,9.27392292022705,48.5159873962402,0.174257785081863,0.275999039411545,5.04166650772095,55.266788482666,3.0,1.0,53.2008895874023,12.0,0.23814482986927,0.0,0.378629595041275,3.0,3.0,6.0,1.54731369018555,8.46354866027832,0.0,0.0,0.393634557723999,43.4688911437988,59.9199981689453,17.9404563903809,0.715682983398438,0.0
-InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,8.10000038146973,0.01047417614609,1.0,0.0277777779847383,4.0,13.3289251327515,0.0263114888221025,-0.00091782386880368,2.28571438789368,12.9931087493896,0.0,6.0,7.66073846817017,0.0,0.0833333358168602,0.0,0.117851130664349,4.0,2.0,0.0,0.40824830532074,0.333333343267441,0.0,0.0,0.0,12.2689142227173,61.689998626709,5.65685415267944,0.0554909333586693,0.0
-InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,6.125,-0.055682860314846,1.0,0.0304290316998959,3.11111116409302,11.2696714401245,0.0136082759127021,0.0549362823367119,1.79999995231628,8.9372091293335,0.0,2.0,3.83036923408508,0.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,10.2689142227173,41.9000015258789,0.0,0.147481873631477,1.0
-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%2C1H3,13.4399995803833,-5.5544118367834e-05,0.0,0.181236639618874,5.0,38.0,0.351989060640335,0.000320661813020706,1.92627823352814,41.0,0.0,9.0,36.0,2.0,0.406472027301788,0.0,0.912756025791168,9.0,3.0,2.0,1.36056053638458,14.6705207824707,0.0,0.0,0.477210491895676,21.0,0.0,31.6515140533447,0.00472608953714371,0.0
-InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,10.0833330154419,-0.021353542804718,2.0,0.0277777779847383,4.88888883590698,16.8826694488525,0.0248451996594667,-0.0244550108909607,2.77777767181396,17.3254795074463,0.0,6.0,11.9931087493896,0.0,0.0833333358168602,1.0,0.107038088142872,4.0,2.0,0.0,0.606493055820465,0.333333343267441,0.0,0.0,0.117851130664349,14.6289024353027,62.0999984741211,5.65685415267944,0.08992038667202,0.894427180290222
-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%2C1-6H2,10.8800001144409,-0.217502370476723,0.0,0.312860637903214,3.74609780311584,24.3254795074463,0.475481152534485,0.191740557551384,1.86555624008179,33.3458671569824,0.0,6.0,36.8404197692871,0.0,0.803452134132385,3.0,1.49169266223907,0.0,0.0,3.0,1.28645730018616,6.08364343643188,0.0,0.766309440135956,0.437474399805069,19.6289024353027,43.1699981689453,11.8415718078613,0.514885008335114,0.0
-InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,-0.176942571997643,0.0,0.0,5.76000022888184,11.7707452774048,0.0,-0.0329196527600288,7.0,9.32836818695068,1.0,1.0,9.66045951843262,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.696923434734344,0.5,0.0,0.0,0.0,11.5489377975464,26.2999992370605,2.70160007476807,0.273057341575623,0.0
-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%29,16.3718814849854,-0.431308269500732,1.0,0.107108667492867,6.40582704544067,48.0468826293945,0.111772589385509,0.298081129789352,4.25,39.6226654052734,0.0,0.0,36.2425765991211,4.0,0.287457466125488,0.0,0.464041620492935,3.0,4.0,0.0,2.60760712623596,3.38654565811157,0.288675129413605,0.0,0.86237245798111,34.8117256164551,132.679992675781,5.87101554870605,0.809455096721649,0.338061690330505
-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%2C3-4H2,12.4567470550537,-0.228622242808342,0.0,0.184332758188248,4.34911251068115,75.3890151977539,0.278502225875854,-0.0228299684822559,2.48828125,42.1041107177734,2.0,2.0,39.1493873596191,2.0,0.347716152667999,1.0,0.615596115589142,0.0,0.0,2.0,2.35380864143372,4.24264049530029,0.353553384542465,0.0,0.36982524394989,47.1749382019043,62.6800003051758,6.87156677246094,0.43500217795372,0.0
-InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,3.0,-0.0332380123436451,0.0,0.0,2.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,20.2299995422363,0.0,0.0836360454559326,0.0
-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%2C1H3,19.7530860900879,-0.433201193809509,0.0,0.225366085767746,7.93499994277954,45.8666915893555,0.301487296819687,0.0416607372462749,3.70408153533936,55.0207138061523,2.0,2.0,53.9104270935059,4.0,0.383276641368866,1.0,0.594116032123566,0.0,0.0,6.0,2.11449432373047,7.17539262771606,0.117851130664349,0.0,0.97556185722351,30.0068016052246,96.3000030517578,17.0301761627197,0.852550268173218,0.0
-InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,10.5155553817749,-0.017318457365036,0.0,0.0555555559694767,4.67999982833862,20.6647415161133,0.0598527938127518,-0.000669002300128341,2.75,18.6647415161133,0.0,0.0,12.3323707580566,10.0,0.16666667163372,0.0,0.262891709804535,8.0,4.0,0.0,0.910683631896973,1.89484846591949,0.0,0.0,0.0833333358168602,14.7199764251709,52.0400009155273,14.0599384307861,0.0539545640349388,0.0
-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%29,47.478458404541,-0.485535621643066,2.0,0.125863581895828,17.8752002716064,131.952713012695,0.275738030672073,-0.193183839321136,10.52734375,144.746276855469,0.0,26.0,158.181365966797,0.0,0.33791571855545,0.0,0.937020421028137,10.0,14.0,0.0,8.81057643890381,0.0,1.15470051765442,0.0,2.54207372665405,97.0624465942383,426.420013427734,37.7282447814941,1.35550630092621,0.0
-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%2C21-22H2,16.84375,-0.0209264773875475,0.0,0.0833333358168602,7.71349859237671,33.9971122741699,0.087630569934845,-0.000790099904406816,4.30839014053345,33.9971122741699,0.0,15.0,30.498556137085,0.0,0.25,0.0,0.394337564706802,8.0,4.0,0.0,1.47713649272919,6.25644588470459,0.0,0.0,0.16666667163372,23.079963684082,75.8899993896484,27.5189113616943,0.0644989758729935,0.0
-InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,5.14285707473755,0.00596684031188488,1.0,0.0559016987681389,2.34375,8.66446208953857,0.025000000372529,-0.00680893799290061,1.1851851940155,4.99655437469482,0.0,1.0,2.66418385505676,4.0,0.102062076330185,0.0,0.102062076330185,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,8.13445663452148,32.5900001525879,2.82842707633972,0.0232773516327143,0.0
-InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,-0.058946006000042,0.0,0.0555555559694767,5.36507940292358,22.9931087493896,0.054755475372076,-0.00412372127175331,3.5,19.9931087493896,0.0,12.0,12.9965543746948,0.0,0.16666667163372,0.0,0.284517794847488,8.0,4.0,0.0,0.98559856414795,1.53261888027191,0.0,0.0,0.0,16.4944458007812,61.2700004577637,12.3619976043701,0.147786676883698,0.0
-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%2C1H3,11.1111106872559,-0.134993702173233,0.0,0.107536673545837,4.34911251068115,28.3249225616455,0.147457033395767,0.0094079002737999,1.86121261119843,28.8783874511719,0.0,10.0,22.214204788208,0.0,0.361111104488373,0.0,0.651655793190002,6.0,2.0,0.0,1.00786781311035,7.24288654327393,0.0,0.0,0.309489458799362,17.9089260101318,48.3899993896484,13.9315013885498,0.288147062063217,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,11.484375,-0.0179251134395599,1.0,0.0641500279307365,5.91499996185303,21.5505771636963,0.0286887660622597,-0.0115553196519613,2.98224854469299,21.9936656951904,0.0,12.0,20.3254795074463,0.0,0.20412415266037,1.0,0.117851130664349,10.0,2.0,0.0,0.469416111707687,0.5,0.0,0.0,0.136082768440247,16.4944458007812,32.6699981689453,8.07939052581787,0.0370816253125668,1.0
-InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,8.59171581268311,-0.00985705945640802,0.0,0.0481125228106976,3.3950617313385,18.6647415161133,0.0796118155121803,0.00240391958504915,1.5625,18.9971122741699,0.0,8.0,12.9971113204956,0.0,0.136082768440247,0.0,0.310875236988068,6.0,2.0,0.0,0.743570029735565,3.96540641784668,0.0,0.0,0.248005643486977,12.7199764251709,52.0400009155273,11.106315612793,0.030766174197197,0.0
-InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,0.00603731954470277,1.0,0.0,3.20000004768372,5.66446256637573,0.0,-0.00616778479889035,3.0,4.8303689956665,0.0,1.0,1.33209192752838,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.0,0.0,0.0,7.13445711135864,32.5900001525879,1.0,0.0238622296601534,0.0
-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%2C1-4H3,16.3718814849854,-0.150323867797852,0.0,0.0555555559694767,7.31985712051392,30.3289241790771,0.0526229776442051,0.0119398981332779,4.25,31.9931087493896,0.0,11.0,25.660737991333,0.0,0.16666667163372,2.0,0.19245009124279,8.0,4.0,0.0,1.52578341960907,3.34162521362305,0.0,0.100000001490116,0.52578341960907,21.4944458007812,23.5499992370605,15.6241292953491,0.287030309438705,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,3.0,-0.0432371459901333,0.0,0.0,2.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,17.0699996948242,0.0,0.133489936590195,0.0
-InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,5.0,-0.0996491611003876,0.0,0.0,1.0,25.5360412597656,0.0,0.0,1.546875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.5,0.0,0.0,21.9275512695312,0.0,0.0,0.165931820869446,0.0
-InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,12.0,-0.0646494701504707,1.0,0.0,9.09090900421143,12.5502986907959,0.0,-0.0127619644626975,7.43801641464233,12.6610174179077,0.0,0.0,11.6610174179077,4.0,0.0,1.0,0.0,0.0,0.0,7.0,0.20412415266037,0.0,0.0,0.0,0.0,14.2689142227173,52.9000015258789,0.0,0.142045959830284,1.0
-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%29,14.0625,-0.121795050799847,0.0,0.0277777779847383,7.34999990463257,21.8826694488525,0.0335307456552982,0.006625821813941,5.26446294784546,20.8272018432617,1.0,4.0,19.3254795074463,1.0,0.0833333358168602,0.0,0.107038088142872,4.0,2.0,1.0,1.01474142074585,2.18224716186523,0.0,0.0,0.117851130664349,17.8544330596924,53.1599998474121,8.42557334899902,0.240192621946335,0.0
-InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,7.11111116409302,-0.055240448564291,,0.0320750139653683,3.23966932296753,11.3323707580566,0.0143443830311298,0.00376169686205685,2.0,9.33237075805664,0.0,6.0,5.16618537902832,0.0,0.102062076330185,,0.0589255653321743,5.0,1.0,0.0,0.5,0.0,0.0,0.0,0.16666667163372,9.35998821258545,3.24000000953674,3.04182171821594,0.0815154314041138,0.0
-InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,11.1111106872559,-0.298381477594376,0.0,0.0985360145568848,4.34911251068115,29.7632961273193,0.138155624270439,0.19925431907177,1.86121261119843,30.5377655029297,0.0,4.0,27.4274806976318,3.0,0.264777004718781,0.0,0.499433964490891,1.0,5.0,4.0,1.03025674819946,7.27411651611328,0.0,0.0,0.247193872928619,19.0978755950928,48.6699981689453,11.7452392578125,0.55374538898468,0.0
-InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,9.0,-0.115903973579407,1.0,0.0,4.83950614929199,11.5189418792725,0.0,-0.10156112164259,3.55555558204651,11.4082860946655,0.0,1.0,9.32448959350586,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.16666667163372,11.6289024353027,76.75,0.81649661064148,0.163310885429382,1.0
-InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,10.0,-0.266960173845291,1.0,0.0,5.76000022888184,13.2655143737793,0.0,-0.165701419115067,3.70247936248779,14.0997619628906,0.0,0.0,12.2096767425537,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,13.0433835983276,58.9700012207031,1.0,0.334340661764145,1.0
-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%29,14.4099721908569,-0.187900200486183,1.0,0.111281804740429,6.43787002563477,36.4083938598633,0.113859154284,0.211335301399231,3.99583768844604,29.4052143096924,0.0,1.0,28.7197265625,4.0,0.287457466125488,0.0,0.474854648113251,3.0,4.0,0.0,1.44570577144623,3.08133912086487,0.0,0.0,0.25,27.89111328125,,5.67444372177124,0.411807656288147,0.458566069602966
-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%29,22.6800003051758,-0.352679580450058,1.0,0.0709505453705788,9.87128162384033,52.4932632446289,0.132178902626038,-0.0242920722812414,5.38903045654297,59.1099891662598,2.0,8.0,62.662036895752,4.0,0.202978551387787,0.0,0.422605067491531,6.0,6.0,2.0,2.27563285827637,16.7636432647705,0.0,0.0,0.625762522220612,40.719554901123,116.419998168945,17.8811626434326,0.726965606212616,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,9.0,-0.0632299184799194,1.0,0.0,4.83950614929199,11.0482978820801,0.0,0.0158358979970217,4.5,10.6565818786621,1.0,0.0,7.93730115890503,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.577350258827209,0.0,0.0,0.0,0.0,12.0433835983276,73.129997253418,2.0,0.253093600273132,1.0
-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%29,11.1111106872559,-0.193178653717041,0.0,0.107306219637394,4.03292179107666,29.9080028533936,0.158119574189186,0.0310797151178122,1.76454293727875,29.8803844451904,0.0,7.0,22.0494575500488,0.0,0.381648242473602,1.0,0.715386986732483,3.0,3.0,0.0,1.29174244403839,6.63197565078735,0.0,0.0,0.393802672624588,17.7999401092529,64.9000015258789,6.98857831954956,0.300049245357513,0.877205312252045
-InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,-0.0544596798717976,0.0,0.0,3.92000007629395,21.9695358276367,0.0,-0.313291847705841,2.0,47.9086036682129,0.0,0.0,81.4804611206055,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.70710676908493,0.0,0.125,0.0,0.0,97.0651168823242,40.4599990844727,0.0,0.238225370645523,0.0
-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%2C7-10H2,19.7530860900879,-0.236131325364113,0.0,0.136952355504036,9.27392292022705,48.4412994384766,0.158318534493446,0.124416038393974,4.646399974823,52.4374351501465,0.0,7.0,48.5167007446289,1.0,0.274971663951874,1.0,0.521347045898438,4.0,2.0,5.0,1.43883216381073,6.07259321212769,0.0,0.142857149243355,0.441638320684433,35.6655807495117,143.539993286133,16.6691360473633,0.480923444032669,1.06365919113159
-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%29,10.5155553817749,-0.286350935697556,0.0,0.0643191561102867,4.24489784240723,27.0056133270264,0.060931321233511,0.292658805847168,2.34319519996643,21.0640640258789,1.0,0.0,17.7090358734131,3.0,0.321975260972977,0.0,0.435857951641083,2.0,2.0,0.0,1.12200844287872,2.52506470680237,0.0,0.0,0.25,18.5378284454346,,3.69772696495056,0.493952929973602,0.365148365497589
-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%29,12.4567470550537,-0.263898819684982,2.0,0.0795777291059494,5.55765581130981,28.6186122894287,0.0529007539153099,0.205719798803329,3.25,23.1751518249512,0.0,0.0,17.0448513031006,3.0,0.352559179067612,1.0,0.385379761457443,2.0,2.0,2.0,1.10649311542511,0.825481832027435,0.0,0.16666667163372,0.284517794847488,20.5378284454346,107.150001525879,5.47991371154785,0.509424567222595,1.33748066425323
-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%2C2-5H3,25.2622222900391,-0.586754024028778,0.0,0.0,11.0394811630249,50.3050651550293,0.0,0.22231836616993,6.49108362197876,63.2976188659668,2.0,4.0,67.9626083374023,2.0,0.0,1.0,0.0,0.0,0.0,4.0,2.7260901927948,8.32371044158936,0.117851130664349,0.0,1.00134527683258,34.7812728881836,,15.4479932785034,1.06188428401947,0.0
-InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,-0.0246754568070173,0.0,0.0,3.0,2.16618514060974,0.0,-0.00327045749872923,4.0,1.16618525981903,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.35998821258545,23.7900009155273,0.0,0.097551591694355,0.0
-InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,-0.0081307040527463,0.0,0.0,2.25,7.90347480773926,0.0,-0.000162440846906975,4.0,3.95173740386963,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,12.7127532958984,0.0,1.0,0.025400809943676,0.0
-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%29,10.5155553817749,-0.179683208465576,0.0,0.159856364130974,4.24489784240723,30.74365234375,0.137766435742378,0.132507562637329,2.34319519996643,21.5993919372559,1.0,0.0,20.5513858795166,4.0,0.321975260972977,0.0,0.435857951641083,2.0,2.0,1.0,1.12200844287872,2.52506470680237,0.0,0.0,0.25,23.5311241149902,,5.69378614425659,0.354995012283325,0.200000002980232
-InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,7.11111116409302,-0.089079923927784,0.0,0.0277777779847383,3.23966932296753,11.9965543746948,0.027377737686038,0.0456021428108215,1.70414197444916,11.5500202178955,0.0,6.0,5.66446256637573,0.0,0.0833333358168602,0.0,0.142258897423744,4.0,2.0,0.0,0.402368932962418,1.0,0.0,0.0,0.117851130664349,10.1344566345215,35.25,4.29827976226807,0.170042678713799,0.0
-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%2C1-6H2,19.0476188659668,-0.926437079906464,0.0,0.0111803403124213,9.90397834777832,33.5606880187988,0.0149999996647239,-1.50678479671478,5.0,40.4749946594238,0.0,0.0,44.124927520752,0.0,0.0680413842201233,3.0,0.117851130664349,0.0,3.0,6.0,1.0,1.5,0.0,0.75,0.25,27.8067417144775,169.770004272461,5.66964483261108,0.991718888282776,3.57165241241455
-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%29,16.3718814849854,-0.109046876430511,2.0,0.0518340393900871,7.85204076766968,31.04541015625,0.0709469616413116,0.0260024257004261,5.37890625,29.2115936279297,0.0,11.0,23.8792247772217,0.0,0.151374712586403,0.0,0.302046418190002,4.0,2.0,0.0,1.50754058361053,3.53414916992188,0.0,0.0,0.117851130664349,22.6289024353027,74.0500030517578,12.8350505828857,0.322217762470245,0.0
-InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,16.0,-0.0366798937320709,1.0,0.0,13.0666666030884,16.0520210266113,0.0,-0.0256960652768612,13.0,14.9965543746948,0.0,0.0,12.6644620895386,10.0,0.0,1.0,0.0,0.0,0.0,11.0,0.288675129413605,0.0,0.0,0.0,0.0,17.4944458007812,32.6699981689453,0.0,0.0618683211505413,1.0
-InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,-0.0248940158635378,0.0,0.0,3.0,5.90347480773926,0.0,0.0248940158635378,4.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,19.4255065917969,0.0,0.0,0.0995760634541512,0.0
-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%2C1-3H3,14.4099721908569,-0.163181290030479,0.0,0.0352668538689613,5.17479181289673,32.763298034668,0.113163016736507,-0.401315569877625,2.28435444831848,39.9813804626465,2.0,2.0,39.9677352905273,1.0,0.0925925895571709,0.0,0.35532808303833,0.0,0.0,0.0,1.69714093208313,16.5081443786621,0.0,0.0,0.738833427429199,21.8723449707031,,3.63971734046936,0.534853518009186,0.0
-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,13.9591836929321,-0.0839909091591835,0.0,0.0614449754357338,5.080078125,35.3209190368652,0.116451077163219,-0.101228602230549,2.08601188659668,44.0879402160645,0.0,10.0,43.3010635375977,0.0,0.16573129594326,0.0,0.453905135393143,5.0,7.0,0.0,1.54314255714417,17.2629127502441,0.0,0.0,0.656827688217163,22.8723449707031,94.8300018310547,14.0497217178345,0.436901986598969,0.0
-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%29,10.1730108261108,-0.165794491767883,0.0,0.114389039576054,3.78559994697571,27.2432613372803,0.155846387147903,-0.0541943870484829,1.55555558204651,26.9942226409912,0.0,7.0,19.5232849121094,0.0,0.39694020152092,1.0,0.666987478733063,5.0,2.0,0.0,1.00306725502014,5.29611921310425,0.0,0.0,0.393802672624588,16.4399528503418,52.0099983215332,9.65257549285889,0.212104231119156,0.63245552778244
-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%2C1-3H3,17.3553714752197,-0.269580870866776,0.0,0.0526229776442051,9.20918369293213,30.0212841033936,0.0420931950211525,0.0527611821889877,5.9504132270813,29.1874694824219,0.0,8.0,25.8277587890625,0.0,0.185395404696465,2.0,0.176776692271233,8.0,3.0,3.0,1.14982986450195,0.793700516223907,0.0,0.333333343267441,0.0833333358168602,22.8544330596924,,11.0710687637329,0.400459736585617,0.63245552778244
-InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,12.4567470550537,-0.0264039076864719,0.0,0.0481125228106976,5.10416650772095,39.613899230957,0.133165210485458,-0.0354336723685265,2.83111119270325,43.5173721313477,0.0,10.0,51.0394058227539,0.0,0.136082768440247,0.0,0.350732952356339,6.0,6.0,0.0,1.32092034816742,5.8963303565979,0.0,0.0,0.248005643486977,46.8510131835938,0.0,14.9440269470215,0.103662103414536,0.0
-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%2C1-2H3,19.7530860900879,-0.427885949611664,0.0,0.225366085767746,7.93499994277954,45.8666915893555,0.301487296819687,0.0275149717926979,3.70408153533936,55.0207138061523,3.0,2.0,53.9104270935059,4.0,0.383276641368866,1.0,0.594116032123566,0.0,0.0,6.0,2.11449432373047,7.17539262771606,0.117851130664349,0.0,0.97556185722351,30.0068016052246,96.3000030517578,17.0301761627197,0.842974901199341,0.0
-InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,6.125,-0.0370451211929321,1.0,0.0527046285569668,3.11111116409302,10.218207359314,0.0235702265053988,-0.0205103885382414,1.79999995231628,8.16273975372314,0.0,2.0,3.83036923408508,1.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,3.0,0.20412415266037,0.0,0.0,0.0,0.0,9.49444484710693,32.6699981689453,0.0,0.0660639554262161,1.0
-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%2C1-3H3,17.3553714752197,-0.245654344558716,0.0,0.0555555559694767,7.51300716400146,38.0025863647461,0.0706150457262993,0.163060948252678,4.73338222503662,38.7770576477051,0.0,10.0,28.2801055908203,0.0,0.16666667163372,0.0,0.23848395049572,8.0,4.0,0.0,2.08073353767395,2.45254445075989,0.20412415266037,0.0,0.576132595539093,31.0361614227295,35.5299987792969,14.4015293121338,0.454747587442398,0.0
-InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,8.10000038146973,-0.109142914414406,0.0,0.0248451996594667,4.0,13.5502986907959,0.0124225998297334,0.0307378731667995,2.28571438789368,12.8823909759521,0.0,2.0,8.49511051177979,0.0,0.102062076330185,0.0,0.0589255653321743,4.0,1.0,0.0,0.402368932962418,1.0,0.0,0.0,0.117851130664349,11.8544330596924,68.0100021362305,4.29827976226807,0.230345711112022,0.0
-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%2B1,41.1694107055664,-0.432945042848587,0.0,0.138888895511627,18.5562133789062,92.9803619384766,0.173610210418701,0.011536018922925,11.2753019332886,95.3260955810547,0.0,25.0,93.827537536621,0.0,0.416666656732559,2.0,0.489859610795975,16.0,8.0,4.0,5.20675182342529,9.47722816467285,0.577350258827209,0.300000011920929,1.36602544784546,67.9822845458984,134.990005493164,47.9925193786621,0.712259769439697,0.0
-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%2C1-2H3,20.7270412445068,-0.393336892127991,0.0,0.277311682701111,7.78799343109131,49.8629684448242,0.393492609262466,-0.00929171871393919,3.6800000667572,60.3490829467773,3.0,2.0,57.0169906616211,4.0,0.498593986034393,0.0,0.846446871757507,0.0,0.0,6.0,2.73552751541138,7.17539262771606,0.262188702821732,0.0,1.089315533638,31.781270980835,110.129997253418,17.0301761627197,0.901853799819946,0.0
-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%29,28.0193901062012,-0.361113160848618,1.0,0.0902777761220932,10.2849998474121,81.6390533447266,0.179156795144081,0.112716481089592,6.02770090103149,86.2154388427734,0.0,16.0,97.7815780639648,0.0,0.25,0.0,0.534966230392456,8.0,6.0,0.0,5.5665111541748,13.0609722137451,0.866025388240814,0.0,1.54825413227081,61.8479270935059,229.710006713867,25.0386791229248,0.790047883987427,0.0
-InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,5.76000022888184,-0.0882934257388115,0.0,0.087630569934845,2.31952667236328,10.3320922851562,0.0826685503125191,0.000579445681069046,1.27999997138977,9.66418361663818,1.0,5.0,5.66418409347534,1.0,0.268728733062744,0.0,0.294627815485001,5.0,1.0,1.0,0.333333343267441,1.0,0.0,0.0,0.0833333358168602,9.77446937561035,12.5299997329712,6.08555364608765,0.17878982424736,0.0
-InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,12.0714282989502,-0.337742358446121,2.0,0.0180421955883503,5.77777767181396,25.9030170440674,0.0365953594446182,-0.39618182182312,4.3878116607666,21.7315120697021,2.0,0.0,25.4038944244385,1.0,0.0680413842201233,0.0,0.164266422390938,0.0,0.0,1.0,1.10517168045044,2.38110160827637,0.0,0.0,0.0,23.5126934051514,,1.07456994056702,0.360783010721207,0.0
-InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,-0.026647724211216,0.0,0.0,5.61224508285522,27.9620876312256,0.0,0.00106764759402722,3.515625,47.3452606201172,4.0,0.0,41.906608581543,4.0,0.0,0.0,0.0,0.0,0.0,2.0,0.856304705142975,3.96540641784668,0.0,0.0,0.383276641368866,101.614059448242,80.9199981689453,3.61440801620483,0.443036794662476,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,7.11111116409302,-0.100861392915249,,0.0277777779847383,3.23966932296753,12.3283681869507,0.0237628296017647,-0.00613918621093035,2.0,10.3283681869507,0.0,6.0,4.66418409347534,0.0,0.0833333358168602,,0.142258897423744,4.0,2.0,0.0,0.492799282073975,0.333333343267441,0.0,0.0,0.0,10.5489377975464,29.4599990844727,5.65685415267944,0.205934926867485,0.0
-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%29,16.3718814849854,-0.234181568026543,0.0,0.0598527938127518,7.31985712051392,35.7811508178711,0.0614234358072281,-0.0358856171369553,3.81440448760986,38.0622100830078,0.0,10.0,38.7749366760254,0.0,0.185395404696465,0.0,0.176031038165092,9.0,3.0,0.0,1.50997591018677,1.75078201293945,0.0833333358168602,0.0,0.380039840936661,29.6216793060303,53.310001373291,13.2383785247803,0.283767193555832,0.0
-InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,5.0,-0.0164020527154207,0.0,0.0,2.25,5.95173740386963,0.0,-0.00710728205740452,4.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,12.7127532958984,0.0,1.0,0.0280767232179642,0.0
-InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,-0.0322742648422718,1.0,0.0,8.10000038146973,11.218207359314,0.0,-0.0211941730231047,6.40000009536743,11.3289251327515,0.0,0.0,10.3289251327515,4.0,0.0,1.0,0.0,0.0,0.0,6.0,0.20412415266037,0.0,0.0,0.0,0.0,12.4944448471069,32.6699981689453,0.0,0.0583857148885727,1.0
-InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,7.0,-0.141223073005676,0.0,0.0,6.0,6.32836771011353,0.0,0.228310003876686,6.0,5.54893827438354,0.0,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,9.32340717315674,49.689998626709,0.0,0.371823161840439,0.0
-InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,9.09090900421143,-0.090660572052002,,0.0277777779847383,4.13265323638916,16.0482978820801,0.0248451996594667,-0.00854060240089893,3.26530623435974,12.3286466598511,0.0,6.0,9.16246128082275,0.0,0.0833333358168602,,0.142258897423744,4.0,2.0,0.0,0.901047587394714,0.965489387512207,0.0,,0.0,12.9089260101318,52.8199996948242,6.29469060897827,0.186470657587051,
-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%29,13.0,-0.202249526977539,2.0,0.0,6.45333337783813,22.7433204650879,0.0,-0.127821713685989,5.33333349227905,22.8540382385254,2.0,0.0,25.4611034393311,1.0,0.0,1.0,0.0,0.0,0.0,1.0,1.11336660385132,0.965489387512207,0.0,0.0,0.232307806611061,24.1161251068115,85.4899978637695,1.5,0.34562623500824,1.41421353816986
-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%29,11.0769233703613,-0.143512085080147,1.0,0.0277777779847383,5.671875,18.3803901672363,0.0237628296017647,-0.00526176439598203,4.15224933624268,15.3286466598511,0.0,6.0,13.1624612808228,0.0,0.0833333358168602,0.0,0.117851130664349,4.0,2.0,1.0,0.81649661064148,0.965489387512207,0.0,0.0,0.0,14.9089260101318,41.8199996948242,6.74402570724487,0.27417328953743,0.0
-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%29,17.3553714752197,-0.248921349644661,0.0,0.0767608880996704,6.62993574142456,48.0654106140137,0.2112747579813,-0.082136370241642,3.85484838485718,52.3503837585449,2.0,5.0,52.4821090698242,1.0,0.136082768440247,1.0,0.311449229717255,3.0,3.0,3.0,2.48182725906372,4.39421653747559,0.16666667163372,0.0,0.854316294193268,38.2983703613281,83.0599975585938,11.9949750900269,0.429036676883698,0.0
-InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,14.0,-0.105205483734608,0.0,0.0,11.0769233703613,14.6048383712769,0.0,-0.00447875773534179,13.0909090042114,11.8303689956665,0.0,0.0,10.8303689956665,9.0,0.0,0.0,0.0,0.0,0.0,10.0,0.40824830532074,0.0,0.0,0.0,0.0,15.9089260101318,63.3199996948242,2.20812511444092,0.221651524305344,0.0
-InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,13.4320983886719,-0.0540534742176533,2.0,0.0598527938127518,6.80529308319092,24.3294811248779,0.0391895808279514,-0.00840331241488457,4.30178308486938,22.6618518829346,0.0,12.0,16.1632976531982,0.0,0.185395404696465,1.0,0.179206877946854,9.0,3.0,0.0,0.90824830532074,0.793700516223907,0.0,0.0,0.16666667163372,18.079963684082,27.9599990844727,9.12838077545166,0.148796811699867,0.365148365497589
-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%29,10.5155553817749,-0.360834300518036,0.0,0.0515597760677338,4.24489784240723,27.4200954437256,0.0492051392793655,0.301262348890305,2.34319519996643,21.4234485626221,0.0,0.0,17.874942779541,3.0,0.321975260972977,0.0,0.435857951641083,2.0,4.0,0.0,1.12200844287872,2.52506470680237,0.0,0.0,0.25,18.9523086547852,118.110000610352,3.69772696495056,0.577701210975647,0.365148365497589
-InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.125,-0.007046930026263,0.0,0.0277777779847383,2.51999998092651,10.664740562439,0.0320750139653683,0.007046930026263,1.48760330677032,9.02472877502441,0.0,6.0,2.33237051963806,0.0,0.0833333358168602,0.0,0.16666667163372,4.0,2.0,0.0,0.471404522657394,1.0,0.0,0.0,0.16666667163372,8.7199764251709,52.0400009155273,4.29827976226807,0.0339698940515518,0.0
-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%2C1-5H3,22.2908096313477,-0.21440914273262,0.0,0.0641500279307365,10.518627166748,39.4352073669434,0.0320750139653683,0.00131367926951498,5.51770114898682,44.8266448974609,2.0,10.0,53.8232002258301,4.0,0.20412415266037,1.0,0.102062076330185,10.0,2.0,2.0,1.86007499694824,3.51675915718079,0.0680413842201233,0.0,0.733593225479126,27.9089260101318,29.5400009155273,17.9223556518555,0.365134090185165,0.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,10.0,-0.112928420305252,1.0,0.0,4.76033067703247,13.5189418792725,0.0,-0.0836131647229195,4.48000001907349,12.5744714736938,1.0,0.0,11.4906749725342,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.90824830532074,0.333333343267441,0.0,0.0,0.16666667163372,12.6289024353027,76.75,1.41421353816986,0.157751485705376,1.0
-InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285707473755,-0.123790875077248,0.0,0.0226804614067078,2.34375,9.32836818695068,0.00925925932824612,0.13036136329174,1.1851851940155,5.10656118392944,0.0,0.0,2.66418385505676,3.0,0.102062076330185,0.0,0.102062076330185,3.0,1.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,8.54893779754639,30.2099990844727,2.82842707633972,0.315179973840714,0.0
-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%29,17.0526313781738,-0.160487040877342,0.0,0.0277777779847383,9.03125,30.3392391204834,0.0320644564926624,0.148728415369987,5.87755107879639,32.1542167663574,1.0,5.0,31.9696884155273,2.0,0.0833333358168602,1.0,0.107038088142872,4.0,2.0,5.0,1.10649311542511,2.10257887840271,0.0,0.0,0.319035589694977,36.6944198608398,66.5599975585938,10.9631490707397,0.423909604549408,0.0
-InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,8.10000038146973,-0.0354303121566772,0.0,0.0360843911767006,2.55999994277954,15.6641836166382,0.122984565794468,0.0151210743933916,2.28571438789368,11.6641836166382,0.0,2.0,10.3283681869507,2.0,0.0589255653321743,0.0,0.235702261328697,0.0,0.0,2.0,1.78445708751678,0.5,0.25,0.0,0.0,10.7744693756104,17.0699996948242,4.1601676940918,0.124263778328896,0.0
-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%29,24.638671875,-0.212716683745384,2.0,0.0629317909479141,9.09440040588379,64.9798049926758,0.171208724379539,-0.113961592316628,5.50676393508911,69.1001434326172,0.0,11.0,66.1468048095703,0.0,0.168957859277725,0.0,0.491633713245392,6.0,8.0,0.0,4.49929523468018,12.5511426925659,0.577350258827209,0.0,1.34128963947296,48.3967666625977,170.449996948242,17.4492378234863,0.543857991695404,0.0
-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%29,15.3900003433228,-0.121664300560951,0.0,0.54183828830719,4.01388883590698,73.9143829345703,1.89923989772797,-0.171507894992828,1.36979782581329,145.584228515625,2.0,2.0,129.548065185547,1.0,0.588782012462616,0.0,2.0444324016571,0.0,0.0,0.0,3.01980042457581,7.18623638153076,0.291666656732559,0.0,2.50982856750488,68.374397277832,74.5999984741211,0.0,0.657990097999573,0.0
-InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,12.0,-0.112798593938351,1.0,0.0,7.63888883590698,14.5189418792725,0.0,-0.0830141082406044,6.25,14.4082860946655,0.0,0.0,12.4906749725342,4.0,0.0,1.0,0.0,0.0,0.0,5.0,0.5,0.0,0.0,0.0,0.16666667163372,14.6289024353027,76.75,1.34123075008392,0.157817542552948,1.0
-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%29,15.0,-0.260185122489929,2.0,0.0,8.18685150146484,21.2899646759033,0.0,-0.0804552808403969,6.97577857971191,21.6776790618896,1.0,0.0,14.9889516830444,3.0,0.0,1.0,0.0,0.0,0.0,3.0,1.04044008255005,0.965489387512207,0.0,0.0,0.402368932962418,19.5378284454346,128.580001831055,3.63971734046936,0.45179757475853,1.41421353816986
-InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,11.484375,-0.0392419509589672,1.0,0.0439152084290981,4.10763883590698,25.7167625427246,0.100574560463428,0.00809386279433966,1.96875,27.9936656951904,0.0,6.0,25.4913864135742,0.0,0.122617043554783,0.0,0.297409504652023,4.0,2.0,0.0,1.67619574069977,2.38110160827637,0.20412415266037,0.0,0.484410911798477,16.4944458007812,,7.18623638153076,0.0753476917743683,1.0
-InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,7.63888883590698,-0.00503009604290128,0.0,0.0518340393900871,3.1640625,16.3323707580566,0.0737416818737984,-0.000175877154106274,1.60000002384186,14.3323707580566,0.0,8.0,8.33237075805664,0.0,0.151374712586403,0.0,0.282117545604706,7.0,1.0,0.0,0.622008442878723,1.65096366405487,0.0,0.0,0.0833333358168602,11.3599882125854,26.0200004577637,10.6178750991821,0.0153828430920839,0.0
-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,12.055401802063,-0.209177553653717,1.0,0.104837149381638,4.93827152252197,31.5116806030273,0.120751820504665,0.150061786174774,2.29072308540344,28.2619762420654,0.0,7.0,24.3769435882568,0.0,0.411054402589798,0.0,0.671273171901703,2.0,2.0,0.0,1.10549890995026,2.52506470680237,0.0,0.200000002980232,0.358304977416992,20.4033718109131,76.2600021362305,10.1808624267578,0.384926021099091,0.577350258827209
-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%2C1-5H3,35.3107643127441,-0.227630451321602,0.0,0.399425983428955,15.4799995422363,76.6710510253906,0.893241763114929,0.133353546261787,7.84765625,85.8773727416992,5.0,7.0,87.629867553711,12.0,0.47696790099144,1.0,1.06582605838776,4.0,2.0,15.0,3.69371318817139,9.73582553863525,0.235702261328697,0.0,1.10567438602448,61.3344345092773,29.5400009155273,38.9654388427734,0.461381554603577,0.0
-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%29,18.0,-0.212614670395851,2.0,0.0,8.99173545837402,27.3418636322021,0.0,-0.0366232059895992,5.68047332763672,34.495361328125,4.0,0.0,30.858377456665,4.0,0.0,1.0,0.0,0.0,0.0,1.0,1.25867366790771,4.83240985870361,0.0,0.0,0.510085582733154,24.5012474060059,163.25,3.96671056747437,0.748675048351288,1.41421353816986
-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%2C1-2H3,20.3136005401611,-0.519023835659027,0.0,0.0548540242016315,12.3688888549805,34.0953903198242,0.0733043998479843,0.398305952548981,7.42439746856689,32.8735809326172,0.0,4.0,30.9851036071777,4.0,0.222222223877907,0.0,0.312285453081131,2.0,4.0,11.0,0.666666686534882,3.30192732810974,0.0,0.0,0.16666667163372,27.8723449707031,46.1500015258789,11.9529457092285,0.837394177913666,0.0
-InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,5.14285707473755,-0.0315862894058228,1.0,0.0500000007450581,2.34375,9.21820735931396,0.020412415266037,-0.0246056914329529,1.1851851940155,4.99655437469482,0.0,0.0,2.66418385505676,2.0,0.102062076330185,1.0,0.102062076330185,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,8.49444484710693,32.6699981689453,0.0,0.0585289783775806,1.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,6.125,-0.0385059863328934,1.0,0.0456435456871986,3.11111116409302,11.2696714401245,0.020412415266037,0.0417371280491352,1.79999995231628,8.9372091293335,0.0,0.0,3.83036923408508,2.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,10.2689142227173,41.9000015258789,0.0,0.135464951395988,1.0
-InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,13.0666666030884,-0.0322742648422718,1.0,0.0,9.2421875,17.2182064056396,0.0,-0.0211942940950394,6.97577857971191,18.3289241790771,0.0,0.0,18.3289241790771,10.0,0.0,1.0,0.0,0.0,0.0,12.0,0.20412415266037,0.0,0.0,0.0,0.0,16.4944458007812,32.6699981689453,0.0,0.0583857148885727,1.0
-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%2C4-5H2,16.84375,-0.271008849143982,0.0,0.103113204240799,7.2664361000061,40.0928497314453,0.069741427898407,-0.020808283239603,4.11033010482788,36.0095252990723,0.0,5.0,43.3934097290039,0.0,0.272165536880493,2.0,0.272165536880493,3.0,3.0,6.0,1.85306262969971,1.65096366405487,0.144337564706802,0.25,0.308925569057465,27.9384860992432,32.6699981689453,8.40223407745361,0.549318730831146,2.87443280220032
-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%29,12.0714282989502,-0.199100345373154,1.0,0.0348563715815544,5.77777767181396,23.1200561523438,0.0299908090382814,0.24694661796093,4.3878116607666,18.344783782959,0.0,0.0,15.0448522567749,3.0,0.151374712586403,0.0,0.243120849132538,2.0,2.0,0.0,1.11237239837646,0.825481832027435,0.0,0.0,0.16666667163372,18.5378284454346,127.430000305176,4.14186000823975,0.42872342467308,0.365148365497589
-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%2C1-2H3,14.4099721908569,-0.158165335655212,1.0,0.0654083490371704,6.43787002563477,28.9346904754639,0.114277958869934,0.0449223928153515,3.32179927825928,31.3496513366699,2.0,5.0,29.8476505279541,2.0,0.157617628574371,2.0,0.241395398974419,5.0,1.0,2.0,1.145756483078,2.94168281555176,0.0,0.333333343267441,0.317509919404984,20.6289024353027,52.9799995422363,9.5262804031372,0.26007816195488,1.0
-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%29,18.3402652740479,-0.532015383243561,2.0,0.0434052012860775,8.203125,40.1103553771973,0.0508345440030098,-0.145696371793747,5.55149745941162,35.4770164489746,0.0,0.0,38.2806015014648,3.0,0.20412415266037,0.0,0.407100260257721,2.0,5.0,0.0,2.05807828903198,6.34884834289551,0.0,0.0,0.25,28.0322742462158,54.5699996948242,4.26370668411255,0.732638657093048,0.817190229892731
-InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.4567470550537,-0.0188184101134539,0.0,0.0481125228106976,5.10416650772095,32.4716911315918,0.106388509273529,0.0187403708696365,2.83111119270325,37.3562355041504,0.0,10.0,24.1393203735352,0.0,0.136082768440247,0.0,0.350732952356339,6.0,6.0,0.0,1.27614235877991,5.26933193206787,0.0,0.0,0.416666656732559,32.1454849243164,52.0400009155273,15.0080585479736,0.0893483683466911,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,8.10000038146973,-0.000107118183223065,0.0,0.0277777779847383,3.40828394889832,14.7710237503052,0.0402003787457943,-0.0142387691885233,2.28571438789368,12.660737991333,0.0,5.0,7.49455308914185,0.0,0.0833333358168602,0.0,0.131445854902267,4.0,2.0,0.0,0.788675129413605,0.333333343267441,0.0,0.0,0.16666667163372,11.9089260101318,34.1399993896484,5.65685415267944,0.0585465095937252,0.0
-InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,14.3520708084106,0.102716021239758,0.0,4.06130933761597,2.33333325386047,133.881103515625,13.5892601013184,-0.694082379341125,0.478709995746613,318.319915771484,0.0,0.0,321.417358398438,2.0,3.5625,0.0,11.3125,0.0,0.0,0.0,5.0,0.0,0.75,0.0,6.40625,114.553039550781,0.0,0.0,0.602841317653656,0.0
-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%29,13.4320983886719,-0.169310256838799,0.0,0.0414556711912155,5.32544374465942,29.4599361419678,0.0965318158268929,-0.407505929470062,2.55999994277954,32.9862174987793,1.0,4.0,31.4238185882568,0.0,0.113402299582958,1.0,0.314383894205093,2.0,3.0,2.0,1.3893735408783,6.63197565078735,0.0,0.0,0.416814535856247,20.0433826446533,70.5,9.57081317901611,0.489242106676102,0.5
-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%29,11.484375,-0.196324601769447,0.0,0.111281804740429,4.88842964172363,31.9098377227783,0.119003258645535,0.155019819736481,2.57142853736877,26.0728435516357,0.0,0.0,22.8837566375732,4.0,0.287457466125488,0.0,0.499262422323227,3.0,4.0,0.0,1.03745746612549,2.52506470680237,0.0,0.0,0.25,24.89111328125,138.139999389648,5.69378614425659,0.369802713394165,0.338061690330505
-InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,-0.183973640203476,0.0,0.0,4.16666650772095,7.77074480056763,0.0,-0.0217447988688946,3.83999991416931,5.99627590179443,0.0,1.0,3.33209204673767,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.0,0.0,0.0,8.54893779754639,26.2999992370605,1.41421353816986,0.272876739501953,0.0
-InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,8.0,-0.0948336124420166,0.0,0.0,5.14285707473755,11.2358455657959,0.0,0.141528129577637,5.0,10.8845453262329,0.0,0.0,12.8069496154785,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.288675129413605,0.0,0.0,0.0,0.0,23.7854957580566,3.24000000953674,0.0,0.194723755121231,0.0
-InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,9.0,-0.0786714255809784,1.0,0.0,6.125,9.88239097595215,0.0,0.0912355184555054,4.5,10.1034860610962,0.0,0.0,9.43529987335205,0.0,0.0,1.0,0.0,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,12.0433835983276,73.129997253418,0.0,0.250739067792892,1.0
-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%29,50.0,-0.684777438640594,0.0,0.0,27.5625,76.2852096557617,0.0,0.176066890358925,24.1229667663574,78.1247863769531,10.0,0.0,91.8885192871094,20.0,0.0,0.0,0.0,0.0,0.0,14.0,4.36735963821411,18.2536315917969,0.0,0.0,0.733301997184753,61.9770240783691,288.510009765625,35.7020988464355,1.58742237091064,0.0
-InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,11.0,-0.064105212688446,1.0,0.0,6.69421482086182,13.2144832611084,0.0,0.0156038934364915,5.28925609588623,13.9889516830444,1.0,1.0,12.4355783462524,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.492799282073975,0.0,0.0,0.0,0.0,14.0433835983276,73.129997253418,2.14913988113403,0.254033863544464,1.0
-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%2C1-3H3,17.4156379699707,-0.18057207763195,0.0,0.327493518590927,6.02055168151855,45.7670211791992,0.699958086013794,0.00770367262884974,2.64412069320679,50.3246421813965,4.0,2.0,41.9925537109375,9.0,0.428855359554291,0.0,0.957115232944489,0.0,0.0,8.0,2.71815133094788,5.91708946228027,0.235702261328697,0.0,1.08504247665405,26.3234062194824,43.3699989318848,20.5622844696045,0.390694141387939,0.0
-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,13.0050001144409,-0.147959813475609,0.0,0.0520833320915699,4.83555555343628,48.2706336975098,0.152568072080612,-0.067031167447567,2.40000009536743,65.4706115722656,0.0,0.0,42.8632583618164,12.0,0.16666667163372,0.0,0.536491930484772,4.0,8.0,0.0,1.60947573184967,9.51926708221436,0.0,0.0,0.5,50.3999519348145,18.4599990844727,12.8930206298828,0.523164927959442,0.0
-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%2C17H2,13.9591836929321,-0.0717527121305466,0.0,0.0614449754357338,5.080078125,56.2714385986328,0.17352993786335,-0.0514332093298435,2.08601188659668,76.1769180297852,0.0,10.0,118.756385803223,0.0,0.16573129594326,0.0,0.453905135393143,5.0,7.0,0.0,1.54314255714417,17.2629127502441,0.0,0.0,0.656827688217163,107.425109863281,60.1599998474121,14.0497217178345,0.302769124507904,0.0
-InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,-0.164597168564796,0.0,0.0166666675359011,2.51999998092651,15.8048448562622,0.0298142395913601,-0.108617559075356,1.79999995231628,11.336124420166,0.0,1.0,7.77965068817139,0.0,0.0833333358168602,0.0,0.16666667163372,2.0,2.0,0.0,0.577350258827209,0.5,0.0,0.0,0.0,15.6221981048584,84.8099975585938,2.14913988113403,0.217491880059242,0.0
-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%29,18.0499992370605,-0.318532943725586,2.0,0.0261891391128302,8.44444465637207,35.5663452148438,0.0653670728206635,0.164539396762848,4.4963264465332,43.9893760681152,5.0,0.0,42.746940612793,4.0,0.0453609228134155,1.0,0.200232788920403,0.0,0.0,3.0,1.32572078704834,7.27411651611328,0.0,0.0,0.499979764223099,34.2140007019043,155.410003662109,4.38449954986572,0.822011291980743,1.41421353816986
-InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,8.10000038146973,-0.00583294266834855,0.0,0.0,3.40828394889832,18.6744976043701,0.0,-0.00359321758151054,2.28571438789368,16.5642127990723,0.0,6.0,9.44629096984863,0.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,19.6216793060303,34.1399993896484,5.65685415267944,0.082793116569519,0.0
-InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,7.11111116409302,-0.0130338985472918,0.0,0.0320750139653683,3.92000007629395,10.3323707580566,0.0226804614067078,0.000596473691985011,2.38016533851624,8.49855613708496,0.0,5.0,5.66474103927612,0.0,0.102062076330185,0.0,0.0721687823534012,5.0,1.0,1.0,0.20412415266037,0.0,0.0,0.0,0.0,9.7199764251709,38.0499992370605,3.96540641784668,0.0308699980378151,0.0
-InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,6.0,-0.0365616530179977,1.0,0.0,3.20000004768372,6.05202198028564,0.0,-0.0252580642700195,3.0,4.8303689956665,0.0,0.0,1.33209192752838,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.0,0.0,0.0,7.49444532394409,32.6699981689453,0.0,0.061939962208271,1.0
-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%29,14.4099721908569,-0.172083809971809,0.0,0.363080412149429,4.83555555343628,45.6188163757324,0.332137167453766,0.15294186770916,3.32179927825928,31.4449653625488,1.0,5.0,28.8032245635986,2.0,0.534517824649811,0.0,0.611966192722321,4.0,2.0,1.0,2.87827062606812,1.77103018760681,0.40824830532074,0.0,0.873700141906738,35.7489128112793,46.5299987792969,8.66465663909912,0.428459763526917,0.0
-InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,9.2421875,-0.0528492480516434,0.0,0.110759600996971,3.53875231742859,24.660737991333,0.144879311323166,-0.0224783755838871,1.546875,22.660737991333,0.0,10.0,16.3838348388672,0.0,0.37359693646431,0.0,0.648104131221771,7.0,1.0,0.0,0.894173979759216,5.14592981338501,0.0,0.0,0.191638320684433,15.1344566345215,39.1599998474121,14.2854290008545,0.133056908845901,0.0
-InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,6.0,-0.0678412094712257,0.0,0.0,2.22222232818604,8.21377182006836,0.0,-0.0542560070753098,3.0,5.32836771011353,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.0,1.0,0.333333343267441,8.26891422271729,37.3800010681152,0.0,0.0815666615962982,0.0
-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%2C1-4H3,19.0476188659668,-0.349520891904831,0.0,0.0277777779847383,9.20918369293213,37.6072654724121,0.0252291187644005,0.0938657894730568,7.70511293411255,37.040454864502,1.0,5.0,35.0936393737793,1.0,0.0833333358168602,0.0,0.100592233240604,4.0,2.0,3.0,2.29183745384216,0.793700516223907,0.288675129413605,0.0,0.433012694120407,37.9383811950684,63.9700012207031,7.09485530853271,0.528229415416718,0.0
-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%2C1-3H3,16.3718814849854,-0.188120171427727,0.0,0.0569202154874802,7.85204076766968,29.9931087493896,0.0284601077437401,0.245501697063446,4.4963264465332,31.6017646789551,0.0,9.0,30.6572933197021,0.0,0.20412415266037,1.0,0.102062076330185,9.0,2.0,2.0,1.3896895647049,0.5,0.117851130664349,0.0,0.488641947507858,21.4944458007812,,8.09352588653564,0.346744775772095,0.16666667163372
-InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,12.0,-0.188544556498528,2.0,0.0,6.50887584686279,16.3493118286133,0.0,-0.0458924546837807,5.32544374465942,16.4600296020508,0.0,1.0,14.1548585891724,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.810617208480835,0.333333343267441,0.0,0.0,0.117851130664349,15.4033708572388,82.3300018310547,1.89148318767548,0.348159313201904,1.41421353816986
-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%2B1,13.4320983886719,-0.151437699794769,0.0,0.0887164399027824,6.25,28.0409736633301,0.0786565616726875,-0.00092504604253918,3.72889423370361,24.4324111938477,2.0,5.0,22.5710258483887,2.0,0.334369868040085,1.0,0.334931492805481,5.0,1.0,2.0,1.15082406997681,2.24957680702209,0.0,0.0,0.164266422390938,20.4033718109131,,8.36483192443848,0.340355277061462,1.0
-InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,6.125,-0.0123502882197499,0.0,0.0277777779847383,2.51999998092651,14.2358455657959,0.0475345477461815,-0.0010634494246915,1.79999995231628,11.2358455657959,0.0,6.0,4.11792278289795,0.0,0.0833333358168602,0.0,0.16666667163372,4.0,2.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,0.0,16.0727424621582,26.0200004577637,5.65685415267944,0.0410009883344173,0.0
-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%2B1,38.2360649108887,-0.370806515216827,0.0,0.143186122179031,17.4798278808594,87.6479873657227,0.163336232304573,0.0136310057714581,10.5217390060425,88.9937286376953,0.0,25.0,88.6613540649414,0.0,0.435395419597626,1.0,0.452560126781464,17.0,7.0,4.0,4.70675182342529,8.14331722259521,0.577350258827209,0.100000001490116,1.19935870170593,64.6222991943359,131.75,45.8561210632324,0.628030180931091,0.0
-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%29,28.0193901062012,-0.334137707948685,1.0,0.0907095670700073,10.2849998474121,81.6390533447266,0.17900425195694,-0.154966369271278,6.02770090103149,87.10205078125,0.0,16.0,89.3111724853516,0.0,0.252291202545166,0.0,0.527537286281586,9.0,5.0,0.0,5.54823064804077,12.8613319396973,0.866025388240814,0.0,1.5820347070694,61.8479270935059,229.710006713867,25.0843715667725,0.804372847080231,0.0
-InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714282989502,-0.397071927785873,0.0,0.0433229357004166,5.77777767181396,32.3978004455566,0.0699819251894951,-0.114247798919678,3.27272725105286,31.7766342163086,0.0,0.0,33.3348693847656,1.0,0.0721687823534012,1.0,0.174230858683586,0.0,0.0,7.0,0.946923434734344,0.0,0.144337564706802,0.0,0.27629292011261,37.3448333740234,51.3800010681152,0.0,0.477108985185623,0.5
-InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,8.59171581268311,-0.235097572207451,0.0,0.0580769516527653,3.80622839927673,19.1028366088867,0.0647992268204689,0.0111519182100892,1.85950410366058,15.3283681869507,0.0,6.0,10.9962759017944,1.0,0.234708055853844,0.0,0.310301214456558,3.0,3.0,2.0,0.537457466125488,1.65096366405487,0.0,0.0,0.0833333358168602,13.5489377975464,18.4599990844727,8.83114051818848,0.304060280323029,0.0
-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%2C3-6H2,15.3900003433228,-0.312102168798447,1.0,0.0,7.13580226898193,33.1168899536133,0.0,0.308429807424545,3.98615908622742,30.2268962860107,0.0,3.0,24.373498916626,0.0,0.0,2.0,0.0,2.0,2.0,4.0,0.5,0.825481832027435,0.0,0.655185341835022,0.16666667163372,24.3122978210449,96.9800033569336,6.41287565231323,0.587405264377594,1.21644043922424
-InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.125,-0.00656501203775406,0.0,0.0277777779847383,2.51999998092651,10.3323707580566,0.0438152849674225,-0.00265463534742594,1.48760330677032,8.49855613708496,0.0,5.0,2.16618514060974,0.0,0.0833333358168602,0.0,0.16666667163372,4.0,2.0,0.0,0.471404522657394,1.0,0.0,0.0,0.16666667163372,8.35998821258545,26.0200004577637,4.29827976226807,0.0158196594566107,0.0
-InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,6.125,-0.0410769283771515,1.0,0.0816496610641479,2.51999998092651,11.8823909759521,0.0349240861833096,-0.0157069284468889,1.48760330677032,7.88211250305176,1.0,0.0,4.21764993667603,2.0,0.201184466481209,1.0,0.16666667163372,0.0,0.0,3.0,0.492799282073975,0.0,0.0,0.0,0.0,10.2689142227173,52.9000015258789,2.38110160827637,0.146878257393837,1.0
-InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,12.0,-0.0735858529806137,1.0,0.0,6.50887584686279,15.8786668777466,0.0,0.0700886100530624,6.25,15.5424184799194,2.0,0.0,15.3211364746094,2.0,0.0,1.0,0.0,0.0,0.0,3.0,0.901047587394714,0.25,0.0,0.0,0.0,15.8178520202637,93.3600006103516,3.18138217926025,0.335940986871719,1.0
-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%29,12.055401802063,-0.0770390778779984,1.0,0.153896108269691,4.93827152252197,28.3841133117676,0.218667790293694,0.00584734976291656,2.419753074646,25.6644630432129,0.0,8.0,21.9965553283691,1.0,0.37359693646431,0.0,0.628175258636475,7.0,5.0,1.0,1.21787130832672,5.9316611289978,0.0,0.0,0.191638320684433,18.1344566345215,32.5900001525879,17.9952964782715,0.134301453828812,0.0
-InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,19.3263893127441,-0.373200178146362,0.0,0.0598527938127518,10.7799997329712,33.5414886474609,0.050458237528801,-0.0427294597029686,6.42804956436157,35.317195892334,0.0,9.0,34.645565032959,2.0,0.185395404696465,0.0,0.168393835425377,9.0,3.0,4.0,0.947694182395935,4.32963848114014,0.0,0.0,0.248005643486977,26.0978755950928,52.5999984741211,16.7202339172363,0.550307333469391,0.0
-InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,-0.000279268540907651,,0.0320750139653683,3.11111116409302,9.0,0.0226804614067078,-4.63812102680095e-05,1.79999995231628,7.0,0.0,5.0,3.0,1.0,0.102062076330185,,0.0721687823534012,5.0,1.0,1.0,0.20412415266037,0.0,0.0,0.0,0.0,8.0,0.0,3.96540641784668,0.00121357454918325,0.0
-InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,7.11111116409302,0.0033563687466085,1.0,0.0277777779847383,3.23966932296753,11.6644620895386,0.0402003787457943,-0.00345851643942297,1.70414197444916,11.1627397537231,0.0,5.0,6.16246128082275,0.0,0.0833333358168602,0.0,0.142258897423744,4.0,2.0,0.0,0.402368932962418,1.0,0.0,0.0,0.117851130664349,10.1344566345215,29.4300003051758,4.29827976226807,0.0377203896641731,0.0
-InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,0.0,0.0,0.0,3.0,2.0,0.0,0.0,4.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0
-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%2C2-3H3,18.3673477172852,-0.198549151420593,0.0,0.368305385112762,6.55785131454468,47.0991134643555,0.773914039134979,-0.00518210418522358,2.74934911727905,53.6567344665527,4.0,2.0,49.3246421813965,8.0,0.438638031482697,0.0,1.03485023975372,0.0,0.0,8.0,2.56876659393311,6.9050555229187,0.190450415015221,0.0,1.04595506191254,27.3234062194824,43.3699989318848,22.7578048706055,0.396180242300034,0.0
-InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,11.484375,-0.0615888610482216,0.0,0.0555555559694767,5.36507940292358,26.5642127990723,0.0702150091528893,-0.0063239554874599,3.5,23.5642127990723,0.0,12.0,14.7821063995361,0.0,0.16666667163372,0.0,0.284517794847488,8.0,4.0,0.0,0.98559856414795,1.53261888027191,0.0,0.0,0.0,23.8472099304199,35.25,12.3619976043701,0.158145248889923,0.0
-InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,-0.160426452755928,0.0,0.0,1.85185182094574,26.8677158355713,0.0,0.126409858465195,2.66666674613953,28.0140857696533,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65470051765442,0.0,0.288675129413605,0.0,0.866025388240814,26.9316387176514,0.0,0.0,0.40569195151329,0.0
-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%29,14.9173555374146,-0.211519926786423,0.0,0.153896108269691,5.65289258956909,40.6356010437012,0.219937637448311,0.215412691235542,3.12244892120361,37.5196762084961,0.0,8.0,26.7419090270996,1.0,0.37359693646431,0.0,0.628175258636475,7.0,5.0,1.0,2.37977266311646,5.9316611289978,0.288675129413605,0.0,0.80401074886322,25.640588760376,29.1000003814697,17.9952964782715,0.499009341001511,0.0
-InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,-0.00135040213353932,0.0,0.0,1.33333337306976,4.43865299224854,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,5.90892601013184,34.1399993896484,0.0,0.087612047791481,0.0
-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%2C1-3H3,19.93359375,-0.493002206087112,0.0,0.160224080085754,7.60183238983154,56.0842170715332,0.251238137483597,-0.32501631975174,2.92590022087097,67.1833267211914,2.0,11.0,73.2762451171875,0.0,0.499485075473785,0.0,1.02427113056183,2.0,10.0,0.0,1.97248339653015,27.5482120513916,0.0,0.0,0.691060602664948,34.1957511901855,92.6800003051758,14.1603002548218,1.06453263759613,0.0
-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%2C7H2,10.5155553817749,-0.0746477469801903,1.0,0.0893949195742607,5.18559551239014,20.7167625427246,0.0754867568612099,-0.0514110624790192,2.53439998626709,20.9936656951904,1.0,2.0,18.1871910095215,4.0,0.185395404696465,1.0,0.165963649749756,4.0,1.0,4.0,0.469416111707687,1.0,0.0,0.0,0.136082768440247,15.8544330596924,45.560001373291,7.35996675491333,0.137881591916084,1.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090900421143,-0.00785464141517878,0.0,0.0240562614053488,3.59999990463257,17.767578125,0.0354054644703865,-0.0120617337524891,2.21453285217285,17.2107582092285,0.0,6.0,10.5462961196899,0.0,0.0680413842201233,0.0,0.175366476178169,3.0,3.0,0.0,0.971404492855072,1.65096366405487,0.0,0.0,0.333333343267441,14.0433835983276,80.3899993896484,5.85380077362061,0.1363325715065,0.0
-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%29,22.6800003051758,-0.274603754281998,1.0,0.0766792371869087,10.3469390869141,53.6796188354492,0.0830052196979523,-0.258172333240509,6.49750089645386,55.6004219055176,0.0,14.0,50.1462745666504,0.0,0.253436774015427,0.0,0.32819864153862,8.0,3.0,0.0,2.51230525970459,4.64250040054321,0.20412415266037,0.0,0.580769538879395,39.4400520324707,,16.0254917144775,0.638088941574097,0.0
-InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.09090900421143,-0.0194039475172758,2.0,0.0320750139653683,4.79289960861206,14.1909141540527,0.0143443830311298,-0.0525638051331043,3.78698229789734,11.1632966995239,0.0,6.0,7.83092641830444,0.0,0.102062076330185,1.0,0.0721687823534012,5.0,1.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,12.079963684082,27.9599990844727,3.04182171821594,0.0909542217850685,1.41421353816986
-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,16.84375,-0.126953318715096,0.0,0.0618999414145947,6.48148155212402,41.3134727478027,0.11434417963028,-0.146527543663979,3.16534781455994,48.6331558227539,2.0,1.0,44.1858177185059,12.0,0.168957859277725,0.0,0.533011436462402,5.0,7.0,0.0,1.96120929718018,15.1241436004639,0.0,0.0,0.62265956401825,27.4212837219238,127.449996948242,15.9185342788696,0.730861186981201,0.0
-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%2920,13.4399995803833,0.113576859235764,0.0,3.82886695861816,2.22222232818604,116.025581359863,11.9094018936157,-0.709297060966492,0.449999988079071,273.047332763672,0.0,1.0,258.300506591797,1.0,3.57286286354065,0.0,10.947527885437,0.0,0.0,0.0,4.49102544784546,0.0,0.644337594509125,0.0,5.66212558746338,98.9020080566406,17.0699996948242,0.0,0.650667309761047,0.0
-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%2C1H3,17.8111991882324,-0.0238393116742373,1.0,0.0726673752069473,7.92000007629395,38.4323196411133,0.118647456169128,-0.0303812120109797,4.15879011154175,41.7340431213379,0.0,13.0,37.8409767150879,0.0,0.206930264830589,0.0,0.435882389545441,7.0,5.0,0.0,1.59929239749908,6.72347736358643,0.0,0.0,0.423946142196655,26.4033718109131,75.5999984741211,17.8824920654297,0.255127787590027,0.577350258827209
-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%29,16.0555553436279,-0.169066414237022,0.0,0.0240562614053488,6.96320009231567,27.434928894043,0.0579334497451782,0.010251346975565,5.26748991012573,27.3209190368652,0.0,4.0,17.6604595184326,2.0,0.0680413842201233,0.0,0.184195280075073,3.0,3.0,3.0,2.03019595146179,1.68811810016632,0.20412415266037,0.0,0.814774572849274,20.3234062194824,46.5299987792969,8.35253810882568,0.331906646490097,0.0
-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%2C15H2,12.055401802063,-0.0788714662194252,0.0,0.0674590393900871,4.59183692932129,29.660737991333,0.114565081894398,0.00671388627961278,1.96000003814697,33.9891052246094,0.0,10.0,29.6532897949219,0.0,0.188411757349968,0.0,0.421664476394653,7.0,5.0,0.0,1.21790635585785,10.4148330688477,0.0,0.0,0.425380796194077,18.9089260101318,60.1599998474121,17.832727432251,0.264831691980362,0.0
-InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.11111116409302,-0.000931941729504615,,0.0240562614053488,2.72222232818604,12.0,0.0721687823534012,-0.00050750479567796,1.70414197444916,10.0,0.0,3.0,4.0,0.0,0.0680413842201233,,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,9.0,0.0,5.85380077362061,0.00474509876221418,0.0
-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,-0.189451888203621,2.0,0.0,7.40816307067871,19.3010482788086,0.0,-0.0110470522195101,6.12244892120361,19.9023017883301,1.0,0.0,19.8262481689453,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.810617208480835,0.333333343267441,0.0,0.0,0.117851130664349,24.1161251068115,85.4899978637695,2.24957680702209,0.351063847541809,1.41421353816986
-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%2C5-6H2,15.5232000350952,-0.118472687900066,0.0,0.20584724843502,5.25,44.6492881774902,0.373236387968063,0.176053449511528,2.25921511650085,52.0792541503906,1.0,9.0,42.7558479309082,1.0,0.410886287689209,0.0,1.04570031166077,4.0,8.0,2.0,2.37328267097473,12.7888317108154,0.144337564706802,0.0,0.767676472663879,26.6468143463135,110.379997253418,18.8937854766846,0.488663256168365,0.0
-InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,-0.0118375355377793,0.0,0.0,2.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,0.0293095912784338,0.0
-InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,15.0588235855103,-0.305740475654602,1.0,0.0277777779847383,7.43801641464233,26.7597885131836,0.0226804614067078,-0.0389895476400852,5.01760005950928,27.036413192749,1.0,6.0,24.0400447845459,1.0,0.0833333358168602,1.0,0.117851130664349,4.0,2.0,0.0,1.21298611164093,2.52506470680237,0.0,0.0,0.25,20.8178520202637,68.1999969482422,5.91147565841675,0.459387540817261,1.0
-InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,3.20000004768372,-0.0772636160254478,0.0,0.0,1.44000005722046,5.66418409347534,0.0,0.0,0.639999985694885,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,13.1400003433228,0.0,0.147537589073181,0.0
-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%29,13.9591836929321,-0.361610144376755,0.0,0.0843168050050735,5.41311120986938,35.8704147338867,0.150603219866753,-0.372177600860596,2.38016533851624,37.649845123291,1.0,6.0,36.2536315917969,0.0,0.267583131790161,0.0,0.465643167495728,2.0,4.0,2.0,1.43403172492981,8.85754203796387,0.0,0.0,0.500147879123688,23.2323341369629,76.0699996948242,13.104603767395,0.780692458152771,0.0
-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%29,12.4567470550537,-0.0563267841935158,2.0,0.0737416818737984,6.07438039779663,24.3818283081055,0.0778678804636002,-0.0144907310605049,3.76923084259033,22.7141990661621,2.0,6.0,16.2432613372803,3.0,0.170103460550308,0.0,0.256364077329636,5.0,1.0,2.0,0.89516818523407,2.18224716186523,0.0,0.0,0.117851130664349,17.7999401092529,,7.89757919311523,0.208152368664742,0.0
-InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666650772095,-0.111370421946049,1.0,0.0750000029802322,1.63265311717987,11.9192867279053,0.0,-0.00447946460917592,0.979591846466064,5.33957052230835,0.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,12.847728729248,63.189998626709,1.0,0.155081227421761,0.0
-InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,10.0,-0.13923205435276,1.0,0.0,5.76000022888184,12.8510341644287,0.0,-0.111065544188023,4.48000001907349,12.7403774261475,0.0,0.0,10.8779554367065,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.5,0.0,0.0,0.0,0.16666667163372,13.4033708572388,96.9800033569336,1.04004192352295,0.243824675679207,1.0
-InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,10.0,-0.0612578578293324,0.0,0.0,4.0,39.1359329223633,0.0,0.000172497937455773,3.11111116409302,43.0394058227539,0.0,1.0,35.1359329223633,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.05156683921814,3.96540641784668,0.0,0.0,0.496011286973953,48.5637664794922,0.0,0.0,0.148995578289032,0.0
-InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,9.09090900421143,0.00111918337643147,,0.0240562614053488,3.59999990463257,17.767578125,0.0354054644703865,-0.0702929496765137,2.21453285217285,17.2107582092285,0.0,6.0,13.9017562866211,0.0,0.0680413842201233,,0.175366476178169,3.0,3.0,0.0,0.993793487548828,1.65096366405487,0.0,0.0,0.232307806611061,14.0433835983276,80.3899993896484,5.85380077362061,0.141830280423164,0.0
-InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,6.0,-0.0806895345449448,1.0,0.0,3.20000004768372,6.24582433700562,0.0,-0.091814711689949,3.0,5.19035720825195,0.0,0.0,1.55346596240997,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,7.85443305969238,56.4599990844727,0.0,0.152077585458755,1.0
-InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,7.0,-0.158222705125809,1.0,0.0,3.06122446060181,11.5869159698486,0.0,-0.0897039845585823,2.66666674613953,11.5079116821289,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.569035589694977,0.0,0.0,0.0,0.235702261328697,13.847728729248,54.4000015258789,0.0,0.18100044131279,0.5
-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%29,16.84375,-0.177051872014999,1.0,0.150389090180397,7.71349859237671,43.9430236816406,0.188246607780457,0.042565830051899,3.92561984062195,45.7177848815918,1.0,7.0,38.3542404174805,1.0,0.274971663951874,0.0,0.528555750846863,4.0,2.0,3.0,1.30274939537048,6.07259321212769,0.0,0.0,0.386082768440247,31.89111328125,130.710006713867,13.9972095489502,0.36421200633049,0.536342144012451
-InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,-0.579319775104523,0.0,0.0,11.1111106872559,28.3796081542969,0.0,-0.310027956962585,9.67901229858398,26.721622467041,0.0,0.0,26.721622467041,6.0,0.0,0.0,0.0,0.0,0.0,9.0,0.926776707172394,0.0,0.176776692271233,0.0,0.0,25.7482891082764,54.5699996948242,0.0,0.550389409065247,0.0
-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%2C1H3,16.84375,-0.0674428567290306,1.0,0.0741894543170929,8.203125,33.7167625427246,0.0870464593172073,-0.0160179641097784,4.30839014053345,34.8274803161621,0.0,13.0,27.4951095581055,0.0,0.234708055853844,1.0,0.358413755893707,10.0,3.0,0.0,1.07590913772583,3.10267162322998,0.0,0.0,0.253933906555176,23.8544330596924,45.560001373291,19.2660350799561,0.128704473376274,0.63245552778244
-InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,-0.147717878222466,0.0,0.0,1.63265311717987,15.2032251358032,0.0,0.0759299248456955,5.33333349227905,14.0070428848267,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.56066012382507,0.0,0.353553384542465,0.0,0.0,18.2188854217529,0.0,0.0,0.338495314121246,0.0
-InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,7.11111116409302,0.000768145197071135,,0.0320750139653683,3.23966932296753,12.7710237503052,0.0143443830311298,-0.0120759401470423,2.0,10.660737991333,0.0,6.0,6.49455308914185,0.0,0.102062076330185,,0.0589255653321743,5.0,1.0,0.0,0.5,0.0,0.0,0.0,0.16666667163372,10.9089260101318,34.1399993896484,3.04182171821594,0.0571355521678925,0.0
-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%2C1-3H3,14.0625,-0.0804924666881561,0.0,0.0240562614053488,5.55765581130981,25.6572933197021,0.0354054644703865,0.0604919455945492,5.26446294784546,21.7122039794922,1.0,5.0,20.4314842224121,1.0,0.0680413842201233,0.0,0.175366476178169,3.0,3.0,1.0,2.54037928581238,2.94168281555176,0.353553384542465,0.0,0.117851130664349,18.6833953857422,72.7200012207031,8.81719398498535,0.264421671628952,0.0
-InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,7.11111116409302,-0.0655553415417671,0.0,0.118401698768139,2.72222232818604,22.1411895751953,0.0735943987965584,-0.0702171847224236,1.70414197444916,14.6355266571045,1.0,0.0,7.13110399246216,0.0,0.185892507433891,0.0,0.20412415266037,0.0,0.0,1.0,0.788675129413605,0.5,0.0,0.0,0.16666667163372,17.7566547393799,,1.41421353816986,0.191486939787865,0.333333343267441
-InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,-0.114698752760887,1.0,0.0456435456871986,3.11111116409302,10.8823909759521,0.020412415266037,0.0658413767814636,1.79999995231628,8.55002021789551,0.0,0.0,4.21764993667603,0.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,10.2689142227173,41.9000015258789,0.0,0.246514722704887,1.0
-InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,5.76000022888184,-0.0684775412082672,,0.0867033451795578,2.31952667236328,13.9962759017944,0.0820131227374077,0.00477154599502683,0.996539771556854,9.66418361663818,0.0,5.0,4.33209180831909,1.0,0.25,,0.294627815485001,4.0,2.0,2.0,0.333333343267441,1.0,0.0,0.0,0.0833333358168602,9.77446937561035,40.4599990844727,6.6689920425415,0.145050957798958,0.0
-InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,9.0,-0.0322722084820271,1.0,0.0,6.125,9.21820735931396,0.0,-0.021219402551651,4.5,9.32892513275146,0.0,0.0,7.99655437469482,2.0,0.0,1.0,0.0,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,10.4944448471069,32.6699981689453,0.0,0.058386106044054,1.0
-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%2C1-4H3,15.3900003433228,-0.112346433103085,0.0,0.0555555559694767,7.13580226898193,27.6647415161133,0.0641289129853249,0.0122478641569614,4.5,26.6647415161133,0.0,10.0,20.3323707580566,1.0,0.16666667163372,2.0,0.214076176285744,8.0,4.0,1.0,1.40824830532074,1.53261888027191,0.0,0.100000001490116,0.333333343267441,19.7199764251709,6.48000001907349,14.3116302490234,0.166427701711655,0.0
-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%2C6H2,10.5155553817749,-0.0453727915883064,1.0,0.13458089530468,4.67999982833862,22.3809471130371,0.137203335762024,-0.0507097020745277,2.34319519996643,20.4916648864746,1.0,2.0,18.685188293457,3.0,0.234708055853844,1.0,0.359116762876511,0.0,0.0,4.0,0.75809121131897,1.0,0.0,0.25,0.136082768440247,16.6289024353027,55.7299995422363,6.88320255279541,0.15338571369648,0.894427180290222
-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%29,12.4567470550537,-0.326386094093323,1.0,0.107108667492867,5.55765581130981,33.297119140625,0.114507332444191,0.015651723369956,3.02972650527954,26.7674541473389,0.0,0.0,27.6612510681152,4.0,0.287457466125488,0.0,0.474854648113251,3.0,4.0,0.0,1.03745746612549,2.52506470680237,0.0,0.0,0.25,26.3055934906006,132.679992675781,6.43187379837036,0.50411731004715,0.338061690330505
-InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.0,-0.183451265096664,0.0,0.0,3.0,4.93198585510254,0.0,-0.0217280369251966,4.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.4872226715088,9.22999954223633,0.0,0.231503203511238,0.0
-InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,11.0,-0.0683930963277817,1.0,0.0,5.625,14.5465745925903,0.0,0.0788701996207237,6.40000009536743,12.4358568191528,0.0,2.0,13.7676706314087,0.0,0.0,1.0,0.0,0.0,0.0,2.0,1.0206207036972,0.25,0.0,0.0,0.0,14.0433835983276,66.8099975585938,2.30940103530884,0.331898510456085,1.0
-InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,-0.10978115350008,0.0,0.0,2.22222232818604,19.0548820495605,0.0,0.100744463503361,3.0,15.7279424667358,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.333333343267441,22.9744453430176,37.2999992370605,0.0,0.332954734563828,0.0
-InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,8.59171581268311,-0.233780384063721,0.0,0.0580769516527653,3.80622839927673,19.1028366088867,0.0647992268204689,0.00869257375597954,1.85950410366058,15.3283681869507,0.0,5.0,10.9962759017944,2.0,0.234708055853844,0.0,0.310301214456558,3.0,3.0,3.0,0.537457466125488,1.65096366405487,0.0,0.0,0.0833333358168602,13.5489377975464,18.4599990844727,8.83114051818848,0.301699161529541,0.0
-InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,8.10000038146973,-0.0911379382014275,0.0,0.0240562614053488,3.40828394889832,14.3289251327515,0.0375987067818642,0.0269944109022617,1.99111115932465,13.8823909759521,0.0,6.0,8.19063568115234,0.0,0.0680413842201233,0.0,0.184195280075073,3.0,3.0,0.0,0.6910440325737,1.65096366405487,0.0,0.0,0.117851130664349,11.4944448471069,61.2700004577637,5.85380077362061,0.186346635222435,0.0
-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%2C16-17H2,13.4320983886719,-0.0219810679554939,0.0,0.0481125228106976,5.76000022888184,33.4716911315918,0.116352938115597,0.0321035832166672,3.48444437980652,37.3562355041504,0.0,10.0,24.1393203735352,1.0,0.136082768440247,0.0,0.368390560150146,6.0,6.0,1.0,1.35105729103088,4.50854015350342,0.0,0.0,0.333333343267441,33.1454849243164,52.0400009155273,15.8385400772095,0.0922558382153511,0.0
-InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,10.0,-0.112798593938351,1.0,0.0,5.76000022888184,12.5189418792725,0.0,-0.083014041185379,4.48000001907349,12.4082860946655,0.0,0.0,10.4906749725342,2.0,0.0,1.0,0.0,0.0,0.0,3.0,0.5,0.0,0.0,0.0,0.16666667163372,12.6289024353027,76.75,1.04004192352295,0.157817542552948,1.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,8.10000038146973,-0.0918105766177177,0.0,0.0240562614053488,3.40828394889832,13.9965543746948,0.0477660782635212,0.00743920495733619,1.99111115932465,13.1627397537231,0.0,5.0,6.8303689956665,0.0,0.0680413842201233,0.0,0.184195280075073,3.0,3.0,0.0,0.675528645515442,1.65096366405487,0.0,0.0,0.16666667163372,11.1344566345215,35.25,5.85380077362061,0.16592912375927,0.0
-InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,14.0625,-0.230215713381767,0.0,0.0277777779847383,6.07438039779663,29.334680557251,0.0428372696042061,0.168839812278748,4.42361116409302,28.7770557403564,0.0,6.0,20.6121978759766,0.0,0.0833333358168602,0.0,0.142258897423744,4.0,2.0,1.0,1.74740028381348,0.793700516223907,0.20412415266037,0.0,0.492799282073975,26.0361614227295,35.5299987792969,6.24414920806885,0.446959018707275,0.0
-InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,13.0,-0.0322742648422718,1.0,0.0,10.0833330154419,13.218207359314,0.0,-0.0211942940950394,8.33333301544189,13.3289251327515,0.0,0.0,12.3289251327515,6.0,0.0,1.0,0.0,0.0,0.0,8.0,0.20412415266037,0.0,0.0,0.0,0.0,14.4944448471069,32.6699981689453,0.0,0.0583857148885727,1.0
-InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,7.11111116409302,-0.0117154391482472,0.0,0.0240562614053488,2.72222232818604,16.5682163238525,0.0550550147891045,-0.00374627718701959,1.70414197444916,17.0104885101318,0.0,6.0,6.64409589767456,0.0,0.0680413842201233,0.0,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,17.4327297210693,52.0400009155273,5.85380077362061,0.0609119385480881,0.0
-InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,7.11111116409302,-0.0269777867943048,0.0,0.0240562614053488,2.72222232818604,13.3283681869507,0.0455728359520435,0.0323517434298992,1.70414197444916,12.1028366088867,0.0,5.0,4.99627590179443,0.0,0.0680413842201233,0.0,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,10.5489377975464,40.4599990844727,5.85380077362061,0.122534051537514,0.0
-InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,6.0,-0.445845037698746,0.0,0.0,3.20000004768372,10.481086730957,0.0,-0.193221598863602,3.0,5.32836771011353,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,13.9738206863403,35.5299987792969,0.0,0.465965896844864,0.0
-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%29,12.055401802063,-0.186243087053299,0.0,0.121272623538971,4.93827152252197,29.2708778381348,0.122438780963421,-0.0433683693408966,2.29072308540344,28.0218410491943,0.0,7.0,20.5232849121094,0.0,0.438349395990372,1.0,0.597037613391876,7.0,4.0,0.0,1.06423509120941,4.20685720443726,0.0,0.0,0.366024911403656,18.4399528503418,,11.1945810317993,0.212785378098488,0.81649661064148
-InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,9.0,-0.0607579573988914,1.0,0.0,6.125,9.5502986907959,0.0,0.0263093709945679,4.5,9.71620559692383,0.0,1.0,8.71592712402344,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.20412415266037,0.0,0.0,0.0,0.0,11.2689142227173,52.9000015258789,0.0,0.15898697078228,1.0
-InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,2.25,-0.0811988413333893,0.0,0.0,0.479999989271164,2.33209204673767,0.0,0.0,0.444444447755814,0.0,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.288675129413605,0.0,0.0,0.0,0.0,4.77446889877319,12.5299997329712,1.0,0.174877882003784,0.0
-InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,12.0,-0.0817853286862373,1.0,0.0,6.50887584686279,16.0445728302002,0.0,0.0928576365113258,6.25,16.3720760345459,2.0,1.0,11.6841993331909,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.879652798175812,1.10520946979523,0.0,0.0,0.16666667163372,15.8178520202637,98.9899978637695,2.94168281555176,0.468659460544586,0.0
-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%2C1H3,13.0666666030884,-0.105050474405289,1.0,0.0248451996594667,7.30246925354004,20.0485763549805,0.0143443830311298,-0.0698045045137405,5.03999996185303,19.3252010345459,1.0,2.0,15.0482978820801,3.0,0.102062076330185,1.0,0.0589255653321743,4.0,1.0,3.0,0.6910440325737,1.0,0.0,0.0,0.117851130664349,17.6289024353027,65.7900009155273,6.55071020126343,0.221764966845512,0.755928933620453
-InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,-0.232659354805946,0.0,0.0166666675359011,2.51999998092651,12.6848487854004,0.01490711979568,-0.158524662256241,1.79999995231628,8.66073799133301,0.0,1.0,4.66002702713013,0.0,0.0833333358168602,0.0,0.16666667163372,2.0,2.0,0.0,0.577350258827209,0.5,0.0,0.0,0.0,10.2689142227173,66.2399978637695,2.14913988113403,0.276294201612473,0.0
-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%29,13.4320983886719,-0.234938621520996,2.0,0.112196035683155,5.76000022888184,30.784797668457,0.0852115377783775,0.213913664221764,3.48444437980652,25.3413372039795,1.0,3.0,19.5431289672852,1.0,0.411866188049316,1.0,0.523541152477264,2.0,2.0,1.0,1.39516818523407,1.55034387111664,0.0,0.16666667163372,0.284517794847488,21.5378284454346,107.150001525879,5.89347696304321,0.448953568935394,1.33748066425323
-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%2C1H3,17.3553714752197,-0.149667173624039,0.0,0.0641500279307365,9.90397834777832,30.6127548217773,0.0357750318944454,0.203186631202698,6.328125,30.3243846893311,1.0,11.0,28.3983058929443,1.0,0.20412415266037,1.0,0.144337564706802,10.0,2.0,4.0,0.810617208480835,0.793700516223907,0.0,0.0,0.117851130664349,29.8472099304199,12.4700002670288,11.8647785186768,0.291793048381805,0.0
-InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,10.5155553817749,0.000355407071765512,2.0,0.0641500279307365,5.77777767181396,18.9971122741699,0.0286887660622597,-0.00281815812923014,3.59183669090271,16.3294811248779,0.0,12.0,10.9971113204956,0.0,0.20412415266037,0.0,0.144337564706802,10.0,2.0,0.0,0.40824830532074,0.333333343267441,0.0,0.0,0.0,14.7199764251709,24.7199993133545,7.16293048858643,0.0671116709709167,0.0
-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,14.4099721908569,-0.0236948952078819,0.0,0.0416666679084301,5.55102062225342,51.4208488464355,0.162570014595985,0.019843515008688,2.65927982330322,90.1753387451172,0.0,10.0,62.8463554382324,0.0,0.111111111938953,0.0,0.397483348846436,4.0,8.0,0.0,1.51337039470673,11.2405834197998,0.0,0.0,0.707078158855438,64.2765197753906,0.0,12.0374526977539,0.174161672592163,0.0
-InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,-0.0503204874694347,0.0,0.0,5.0,7.90347480773926,0.0,0.0264205373823643,5.33333349227905,6.90347480773926,0.0,2.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,21.4255065917969,0.0,0.0,0.0981695801019669,0.0
-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%29,11.1111106872559,-0.0559592358767986,0.0,0.151780605316162,4.03292179107666,28.6894702911377,0.310428500175476,-0.0591857060790062,1.67521369457245,29.8280372619629,4.0,5.0,24.7170867919922,2.0,0.33052721619606,0.0,0.722711324691772,4.0,2.0,0.0,1.21379792690277,10.8793230056763,0.0,0.0,0.451980829238892,17.079963684082,,8.77423095703125,0.133231282234192,0.0
-InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,7.11111116409302,-0.219010308384895,0.0,0.015625,2.72222232818604,15.2398920059204,0.0234375,-0.228743344545364,2.0,10.4956674575806,0.0,0.0,8.15992832183838,0.0,0.0680413842201233,0.0,0.20412415266037,0.0,0.0,0.0,0.866025388240814,1.5,0.0,0.0,0.0,11.1599283218384,107.639999389648,0.0,0.224194183945656,0.0
-InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,3.0,-0.00670298840850592,0.0,0.0,2.0,6.65267562866211,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,0.0164902284741402,0.0
-InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,-0.0112892696633935,0.0,0.0,2.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,0.0278811901807785,0.0
-InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,4.16666650772095,0.0,,0.0370370373129845,2.22222232818604,6.0,0.0,0.0,1.33333337306976,3.0,0.0,6.0,0.0,0.0,0.125,,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0
-InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,5.14285707473755,-0.153966680169106,0.0,0.131094351410866,1.23966944217682,10.4386529922485,0.0294627826660872,-0.0572047531604767,0.666666686534882,6.66045999526978,0.0,0.0,0.0,0.0,0.433012694120407,0.0,0.144337564706802,0.0,0.0,1.0,1.2546010017395,0.0,0.20412415266037,0.0,0.492799282073975,8.54893779754639,26.2999992370605,0.5,0.272739320993423,0.0
-InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,10.0,-0.0702354088425636,1.0,0.0,5.76000022888184,12.2144832611084,0.0,0.0811028182506561,5.53086423873901,11.2696714401245,1.0,0.0,11.6014852523804,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.61237245798111,0.0,0.0,0.0,0.0,13.0433835983276,73.129997253418,1.31037068367004,0.240894138813019,1.0
-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%2C1-4H3,17.4156379699707,-0.210522040724754,0.0,0.0768057405948639,6.3106575012207,45.6535682678223,0.170689880847931,-0.232138082385063,2.82333326339722,52.3180313110352,0.0,3.0,53.0325355529785,9.0,0.224656850099564,1.0,0.607585906982422,5.0,7.0,0.0,2.55581068992615,13.1870088577271,0.25,0.0,0.546985328197479,26.6833953857422,38.7700004577637,17.2723503112793,0.557066082954407,0.0
-InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,-0.0441818237304688,0.0,0.0,1.33333337306976,4.0517430305481,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,5.13445711135864,44.0800018310547,0.0,0.0965122357010841,0.0
-InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833330154419,-3.46944695195361e-18,0.0,0.015625,3.3950617313385,41.4208488464355,0.106302507221699,-0.0473261401057243,1.5625,90.6973724365234,0.0,6.0,69.986946105957,0.0,0.0370370373129845,0.0,0.222222223877907,0.0,6.0,0.0,1.15470051765442,9.1254653930664,0.0,0.0,0.666666686534882,58.2765197753906,0.0,0.0,0.189304560422897,0.0
-InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,-0.0152897946536541,0.0,0.0277777779847383,2.51999998092651,17.8069496154785,0.0629940778017044,-0.00136178592219949,1.79999995231628,14.8069496154785,0.0,6.0,5.90347480773926,0.0,0.0833333358168602,0.0,0.16666667163372,4.0,2.0,0.0,0.577350258827209,0.333333343267441,0.0,0.0,0.0,23.4255065917969,0.0,5.65685415267944,0.0509229935705662,0.0
-InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,-0.111502200365067,0.0,0.0,2.22222232818604,11.3312282562256,0.0,0.111502200365067,3.0,10.0081768035889,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.333333343267441,12.0081768035889,0.0,0.0,0.3345066010952,0.0
-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%2C1-6H3,22.0416660308838,-0.17776820063591,0.0,0.0441941730678082,10.87109375,33.7707443237305,0.158098042011261,-0.0149074355140328,8.79238796234131,31.6641845703125,0.0,6.0,27.9962768554688,3.0,0.0589255653321743,0.0,0.218443363904953,0.0,0.0,4.0,2.38962864875793,1.97008371353149,0.20412415266037,0.0,0.367851138114929,25.5489387512207,26.2999992370605,12.6900701522827,0.283362030982971,0.0
-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%2C1-2H3,16.3718814849854,-0.0354328788816929,0.0,0.0555555559694767,7.85204076766968,29.3283672332764,0.0526229776442051,-0.00503200432285666,4.25,31.3283672332764,0.0,10.0,28.6641845703125,2.0,0.16666667163372,0.0,0.262891709804535,8.0,4.0,2.0,1.18284916877747,5.00828838348389,0.0,0.0,0.191638320684433,21.5489387512207,40.4599990844727,21.1690063476562,0.112795472145081,0.0
-InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,9.09090900421143,-0.27748766541481,0.0,0.0756222903728485,3.1640625,34.3970108032227,0.106373578310013,-0.34016889333725,1.60000002384186,34.5669479370117,2.0,1.0,46.0954704284668,0.0,0.281063169240952,0.0,0.462506860494614,0.0,0.0,0.0,1.10829901695251,6.33538293838501,0.0,0.0,0.389911323785782,36.4616661071777,46.5299987792969,0.0,0.499897450208664,0.0
-InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0833330154419,-0.0959643051028252,1.0,0.0320750139653683,4.88888883590698,16.9375801086426,0.0160375069826841,-0.0894711911678314,2.77777767181396,17.7124824523926,0.0,5.0,13.4354858398438,0.0,0.102062076330185,1.0,0.0589255653321743,5.0,1.0,0.0,0.594819009304047,1.0,0.0,0.0,0.232307806611061,14.2689142227173,49.7400016784668,4.74510288238525,0.184992045164108,1.0
-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%2C1-2H3,12.4567470550537,-0.0131299579516053,0.0,0.0481125228106976,5.10416650772095,24.6647415161133,0.0999465584754944,-0.00530712259933352,2.83111119270325,24.9971122741699,0.0,8.0,16.3323707580566,0.0,0.136082768440247,0.0,0.350732952356339,6.0,6.0,0.0,1.27614235877991,5.26933193206787,0.0,0.0,0.416666656732559,16.7199764251709,52.0400009155273,15.0080585479736,0.0316393189132214,0.0
-InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,12.4567470550537,-0.181241571903229,0.0,0.0466586165130138,5.10416650772095,28.5116806030273,0.071328766644001,0.265766769647598,3.02972650527954,25.3171653747559,0.0,0.0,22.1558494567871,6.0,0.20412415266037,0.0,0.446958005428314,3.0,5.0,0.0,1.41068363189697,3.95055055618286,0.0,0.0,0.25,19.4033718109131,84.7399978637695,6.12046384811401,0.378622680902481,0.400000005960464
-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%2C1-6H3,25.2622222900391,-0.495826661586761,0.0,0.225366085767746,10.0799999237061,52.1950569152832,0.301487296819687,-0.0712261125445366,5.25777769088745,60.7914581298828,3.0,2.0,57.5659294128418,4.0,0.383276641368866,1.0,0.594116032123566,0.0,0.0,4.0,3.27943897247314,5.91002893447876,0.333333343267441,0.0,2.00703620910645,34.7812728881836,105.529998779297,11.9873542785645,1.01156651973724,0.0
-InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,-0.0807284787297249,0.0,0.0,6.50887584686279,29.260311126709,0.0,-0.0232883598655462,5.32544374465942,30.0654010772705,0.0,1.0,21.4668483734131,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.810617208480835,0.333333343267441,0.0,0.0,0.117851130664349,32.3282470703125,60.6300010681152,2.48111128807068,0.125866040587425,0.0
-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%2C1H3,13.0666666030884,-0.103478603065014,1.0,0.0248451996594667,7.30246925354004,20.0485763549805,0.0124225998297334,-0.0802186280488968,5.03999996185303,19.3252010345459,0.0,3.0,15.0482978820801,2.0,0.102062076330185,1.0,0.0589255653321743,4.0,1.0,3.0,0.6910440325737,1.0,0.0,0.0,0.117851130664349,17.6289024353027,62.6300010681152,6.55071020126343,0.266263484954834,0.755928933620453
-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%2C8-9H2,17.8111991882324,-0.510808706283569,1.0,0.138733416795731,8.39273357391357,41.6938323974609,0.113020822405815,0.475537300109863,4.9886622428894,35.807933807373,1.0,0.0,30.2314853668213,4.0,0.485744595527649,2.0,0.586881160736084,2.0,2.0,6.0,1.51474142074585,1.55034387111664,0.0,0.482744693756104,0.284517794847488,29.0867671966553,,8.80964183807373,0.909408450126648,1.02598559856415
-InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.125,0.0,0.0,0.0320750139653683,3.11111116409302,9.0,0.0185185186564922,0.0,1.79999995231628,7.0,0.0,6.0,3.0,0.0,0.102062076330185,0.0,0.0721687823534012,5.0,1.0,0.0,0.20412415266037,0.0,0.0,0.0,0.0,8.0,0.0,3.96540641784668,0.0,0.0
-InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,8.0,-0.115468233823776,1.0,0.0,5.14285707473755,11.9192867279053,0.0,-0.0414497964084148,5.0,9.67194080352783,0.0,0.0,8.67194080352783,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,14.847728729248,63.189998626709,1.0,0.146802678704262,0.0
-InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,8.0,-0.112662121653557,1.0,0.0,3.9375,10.5189418792725,0.0,-0.0823924243450165,2.8125,10.2421007156372,0.0,0.0,7.15830421447754,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.5,0.0,0.0,0.0,0.16666667163372,10.6289024353027,76.75,0.5,0.157892808318138,1.0
-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%29,14.9173555374146,-0.197877764701843,0.0,0.105281695723534,6.40582704544067,37.3574066162109,0.139730125665665,-0.0616745948791504,3.12244892120361,37.6894989013672,1.0,8.0,34.6864929199219,0.0,0.343013048171997,0.0,0.538794755935669,6.0,5.0,0.0,1.30274939537048,5.97347211837769,0.0,0.0,0.386082768440247,28.7566547393799,84.1800003051758,12.4941129684448,0.419694006443024,0.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.0,-0.063737653195858,1.0,0.0,5.14285707473755,8.38411331176758,0.0,-0.0688305199146271,5.0,7.32864665985107,0.0,0.0,5.0517430305481,1.0,0.0,1.0,0.0,0.0,0.0,3.0,0.288675129413605,0.0,0.0,0.0,0.0,10.2689142227173,52.9000015258789,0.0,0.147763907909393,1.0
-InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,10.0833330154419,-0.601608991622925,0.0,0.0456435456871986,4.296875,27.2957172393799,0.0306339431554079,-0.214201137423515,2.25,24.3644351959229,0.0,0.0,16.4278030395508,0.0,0.102062076330185,1.0,0.0510310381650925,0.0,0.0,4.0,0.946923434734344,0.0,0.144337564706802,0.0,0.27629292011261,21.1082782745361,57.810001373291,0.0,0.66655707359314,0.0
-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%29,13.4320983886719,-0.26998382806778,1.0,0.111281804740429,6.25,34.6294898986816,0.113859154284,0.266496360301971,3.48444437980652,28.6263103485107,0.0,0.0,28.0518188476562,4.0,0.287457466125488,0.0,0.474854648113251,3.0,4.0,0.0,1.03745746612549,2.52506470680237,0.0,0.0,0.25,27.6655807495117,144.710006713867,6.06319618225098,0.490651518106461,0.458566069602966
-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%29,11.0769233703613,-0.185910761356354,0.0,0.0277777779847383,5.671875,18.7955665588379,0.0252291187644005,-0.00546349631622434,4.15224933624268,15.4948320388794,0.0,6.0,13.4948320388794,0.0,0.0833333358168602,0.0,0.117851130664349,4.0,2.0,1.0,0.81649661064148,0.965489387512207,0.0,0.0,0.0,15.2689142227173,65.3399963378906,6.74402570724487,0.281137883663177,0.0
-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%2C1-3H3,23.7283954620361,-0.299510478973389,0.0,0.384256362915039,8.29369831085205,63.423755645752,0.926156997680664,0.0683135539293289,3.22222232818604,78.5265960693359,6.0,5.0,81.5191421508789,9.0,0.605919063091278,0.0,1.60370373725891,0.0,0.0,8.0,3.29683494567871,10.2642030715942,0.278838753700256,0.0,1.59919655323029,36.6468124389648,,25.1329002380371,0.768288135528564,0.0
-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%29,4.0,-0.084744393825531,0.0,0.0,1.33333337306976,83.5319900512695,0.0,0.0,4.15879011154175,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,98.2289352416992,0.0,0.0,0.113729648292065,0.0
-InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,-0.0137823885306716,0.0,0.0555555559694767,5.36507940292358,28.3438816070557,0.100116394460201,-0.00263429433107376,3.5,25.3438816070557,0.0,12.0,15.6719408035278,0.0,0.16666667163372,0.0,0.284517794847488,8.0,4.0,0.0,0.98559856414795,1.53261888027191,0.0,0.0,0.0,21.847728729248,77.3399963378906,12.3619976043701,0.0403576269745827,0.0
-InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,9.55102062225342,-0.269063860177994,0.0,0.0580769516527653,4.02216053009033,21.7670211791992,0.061677772551775,0.0217187218368053,1.91999995708466,19.3246440887451,1.0,6.0,13.6604595184326,1.0,0.234708055853844,0.0,0.301472395658493,3.0,3.0,1.0,0.735702276229858,2.94168281555176,0.0,0.0,0.201184466481209,15.3234071731567,38.689998626709,9.72190475463867,0.38530245423317,0.0
-InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,4.16666650772095,-0.0437007546424866,0.0,0.0286887660622597,2.22222232818604,6.33237028121948,0.0,0.00331744039431214,1.33333337306976,3.16618514060974,0.0,3.0,0.0,0.0,0.125,0.0,0.0,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.35998821258545,12.8900003433228,0.0,0.0791397169232368,0.0
-InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,8.10000038146973,-0.00296586193144321,0.0,0.0277777779847383,3.40828394889832,14.7710237503052,0.0402003787457943,-0.00380472932010889,1.99111115932465,13.8269233703613,0.0,5.0,10.1587371826172,0.0,0.0833333358168602,0.0,0.131445854902267,4.0,2.0,0.0,0.705118358135223,1.0,0.0,0.0,0.232307806611061,11.9089260101318,34.1399993896484,4.29827976226807,0.0564448907971382,0.0
-InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,4.0,-0.073228694498539,0.0,0.0,1.33333337306976,132.774276733398,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,133.774276733398,0.0,0.0,0.0976382568478584,0.0
-InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,5.14285707473755,-0.162889316678047,0.0,0.102189891040325,1.5,16.9913463592529,0.0208594240248203,-0.0864193812012672,1.1851851940155,5.32836771011353,0.0,0.0,0.0,1.0,0.25,0.0,0.125,0.0,0.0,3.0,1.20710682868958,0.0,0.25,0.0,0.0,15.4511604309082,,0.0,0.27516970038414,0.0
-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%29,11.0769233703613,-0.13157656788826,0.0,0.0240562614053488,5.02422142028809,19.7670211791992,0.0354054644703865,0.0268169119954109,3.70370364189148,17.7670211791992,0.0,7.0,11.6604595184326,0.0,0.0680413842201233,0.0,0.184195280075073,3.0,3.0,0.0,1.08377695083618,2.10257887840271,0.0,0.0,0.16666667163372,16.0978755950928,77.7600021362305,9.3907413482666,0.318831235170364,0.0
-InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,9.09090900421143,-0.0841917917132378,0.0,0.0277777779847383,3.1640625,22.0513401031494,0.0518641658127308,0.00722408667206764,2.21453285217285,20.670093536377,0.0,5.0,15.1608924865723,0.0,0.0833333358168602,0.0,0.125,4.0,2.0,0.0,1.71957874298096,1.0,0.288675129413605,0.0,0.436886727809906,19.036678314209,68.5400009155273,4.29827976226807,0.169199109077454,0.0
-InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,11.484375,-0.00834529846906662,1.0,0.0598527938127518,5.91499996185303,21.3292026519775,0.0423489958047867,-0.00537424627691507,3.5,19.6612949371338,0.0,12.0,14.1627397537231,0.0,0.185395404696465,0.0,0.19001992046833,9.0,3.0,0.0,0.61237245798111,0.965489387512207,0.0,0.0,0.0,16.4944458007812,41.4599990844727,10.1704950332642,0.073395237326622,0.0
-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%29,12.0714282989502,-0.272973328828812,2.0,0.102627165615559,5.18559551239014,22.3222961425781,0.119389027357101,-0.01543696410954,2.53439998626709,24.1250953674316,2.0,0.0,23.8999347686768,1.0,0.207336157560349,2.0,0.332864671945572,0.0,0.0,1.0,0.95430064201355,2.38110160827637,0.0,0.333333343267441,0.298720806837082,17.3488788604736,83.0800018310547,1.31037068367004,0.391011476516724,2.49804949760437
-InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,-0.0165898129343987,0.0,0.0,3.0,13.3053512573242,0.0,0.0165898129343987,4.0,44.2580909729004,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,0.0663592517375946,0.0
-InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,-0.0248940158635378,0.0,0.0,3.20000004768372,12.8069496154785,0.0,-3.46944695195361e-18,3.0,23.3289813995361,1.0,0.0,8.71275329589844,1.0,0.0,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,29.1382598876953,0.0,2.0,0.149364098906517,0.0
-InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,7.63888883590698,-0.144942864775658,0.0,0.0561312772333622,3.59999990463257,13.3283681869507,0.0408723466098309,0.081031359732151,2.5,11.7707452774048,1.0,6.0,7.66418409347534,1.0,0.185395404696465,0.0,0.19001992046833,5.0,1.0,2.0,0.40824830532074,0.333333343267441,0.0,0.0,0.0,12.5489377975464,21.7600002288818,5.79553556442261,0.332309752702713,0.0
-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%29,9.09090900421143,-0.158298835158348,0.0,0.0144337564706802,4.13265323638916,19.9710292816162,0.0360260978341103,-0.0777667835354805,2.84444451332092,16.5023097991943,0.0,2.0,17.113899230957,2.0,0.0680413842201233,0.0,0.184195280075073,1.0,3.0,2.0,0.78147441148758,1.5,0.0,0.0,0.0,18.6221981048584,84.8099975585938,4.24583578109741,0.214425042271614,0.0
-InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,8.10000038146973,-0.0904800891876221,0.0,0.0240562614053488,3.40828394889832,13.9965543746948,0.0477660782635212,0.0512384288012981,1.99111115932465,13.5500202178955,0.0,5.0,7.83064794540405,0.0,0.0680413842201233,0.0,0.184195280075073,3.0,3.0,0.0,0.6910440325737,1.65096366405487,0.0,0.0,0.117851130664349,11.1344566345215,35.25,5.85380077362061,0.1712396889925,0.0
-InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,12.0,-0.0882842466235161,1.0,0.0,6.50887584686279,17.179573059082,0.0,-0.135909050703049,5.32544374465942,16.4330615997314,0.0,0.0,17.6776180267334,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.810617208480835,0.0,0.0,0.333333343267441,0.117851130664349,16.123348236084,102.690002441406,0.81649661064148,0.153768226504326,2.37841415405273
-InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,9.0,-0.112797528505325,1.0,0.0,4.83950614929199,11.5189418792725,0.0,-0.083023726940155,3.55555558204651,11.4082860946655,0.0,0.0,9.32448959350586,1.0,0.0,1.0,0.0,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.16666667163372,11.6289024353027,76.75,0.81649661064148,0.157817736268044,1.0
-InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,10.5155553817749,-0.0806781351566315,0.0,0.150803759694099,4.24489784240723,23.3812255859375,0.161230936646461,0.0758760347962379,2.02040815353394,22.0485763549805,1.0,6.0,17.8269233703613,2.0,0.383125245571136,2.0,0.494860619306564,5.0,1.0,1.0,0.941632390022278,1.31037068367004,0.0,1.0,0.334355771541595,15.4944448471069,23.5499992370605,6.64172744750977,0.227519884705544,0.0
-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%29,20.3136005401611,-0.298069924116135,2.0,0.0535190440714359,10.222222328186,46.3916473388672,0.141539007425308,-0.0740996673703194,6.68244552612305,47.460319519043,2.0,4.0,48.7376441955566,1.0,0.136082768440247,0.0,0.348461717367172,3.0,3.0,4.0,1.58041763305664,6.06963872909546,0.0,0.0,0.232307806611061,40.8293952941895,114.540000915527,11.4985065460205,0.514551281929016,0.0
-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,13.9591836929321,-0.0334065705537796,1.0,0.080686129629612,6.63520431518555,29.6612949371338,0.0878422856330872,0.0234450977295637,3.36596059799194,30.7133178710938,0.0,14.0,24.7133178710938,0.0,0.240950956940651,0.0,0.352613568305969,9.0,3.0,0.0,0.878658592700958,4.50879764556885,0.0,0.0,0.219821989536285,20.4944458007812,41.4599990844727,16.1034393310547,0.189789593219757,0.0
-InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,7.11111116409302,-0.0296673346310854,0.0,0.0320750139653683,3.23966932296753,11.6641836166382,0.0185185186564922,0.000553774007130414,2.0,9.66418361663818,1.0,5.0,5.66418409347534,1.0,0.102062076330185,0.0,0.0589255653321743,5.0,1.0,0.0,0.5,1.0,0.0,0.0,0.16666667163372,9.77446937561035,20.2299995422363,4.74510288238525,0.0800809487700462,0.0
-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%2C1H3,15.2702331542969,-0.426560372114182,0.0,0.263788491487503,5.5,47.8661346435547,0.357752442359924,-0.390155106782913,2.08284020423889,50.6418380737305,4.0,2.0,53.1858177185059,6.0,0.661460280418396,0.0,1.16455733776093,1.0,5.0,2.0,1.71298611164093,21.3672943115234,0.0,0.0,0.563091933727264,27.6468143463135,71.0599975585938,16.7302055358887,0.874386966228485,0.0
-InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,-0.09635528922081,0.0,0.0,1.33333337306976,47.9866561889648,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,62.6835975646973,0.0,0.0,0.129209727048874,0.0
-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%29,12.4567470550537,-0.300445646047592,0.0,0.0528985671699047,5.10416650772095,30.0068664550781,0.0679118558764458,0.115901544690132,3.02972650527954,26.1480922698975,1.0,0.0,23.4019985198975,3.0,0.20412415266037,0.0,0.446958005428314,2.0,2.0,0.0,1.41068363189697,3.95055055618286,0.0,0.0,0.25,20.4833354949951,,3.99735641479492,0.464304894208908,0.536342144012451
-InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,7.0,-0.336556941270828,0.0,0.0,2.34375,14.4773626327515,0.0,-0.152551680803299,2.66666674613953,7.32836771011353,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.25,0.0,0.0,14.9738206863403,45.3400001525879,0.0,0.423558920621872,0.0
-InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,-0.109680347144604,0.0,0.0,1.33333337306976,26.1382598876953,0.0,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,27.1382598876953,0.0,0.0,0.146240457892418,0.0
-InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,14.0,-0.0366798937320709,1.0,0.0,11.0769233703613,14.0520219802856,0.0,-0.0256960652768612,11.0,12.9965543746948,0.0,0.0,10.6644620895386,8.0,0.0,1.0,0.0,0.0,0.0,9.0,0.288675129413605,0.0,0.0,0.0,0.0,15.4944448471069,32.6699981689453,0.0,0.0618683211505413,1.0
-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%29,17.4156379699707,-0.452351659536362,0.0,0.58327841758728,5.75,47.2551765441895,0.980404198169708,0.0280036497861147,2.19809699058533,57.165340423584,3.0,4.0,56.5798225402832,3.0,1.08718776702881,1.0,2.27339005470276,0.0,0.0,2.0,2.37026929855347,16.2191200256348,0.0680413842201233,0.0,0.983764111995697,29.3122978210449,147.880004882812,6.89236164093018,0.850003778934479,0.333333343267441
-InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,-0.0431623421609402,1.0,0.136930644512177,3.11111116409302,13.5577774047852,0.0612372420728207,0.0120705673471093,1.79999995231628,10.1100187301636,0.0,0.0,5.77764797210693,0.0,0.102062076330185,1.0,0.0721687823534012,0.0,0.0,4.0,0.20412415266037,0.0,0.0,0.0,0.0,15.6221981048584,57.9700012207031,0.0,0.0928518250584602,1.0
-InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.0,-0.111502200365067,0.0,0.0,2.22222232818604,11.3312282562256,0.0,0.111502200365067,3.0,10.0081768035889,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.333333343267441,12.0081768035889,0.0,0.0,0.3345066010952,0.0
-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%29,49.4343185424805,-0.630253970623016,2.0,0.125863581895828,19.0768928527832,133.952713012695,0.273863315582275,-0.122197970747948,11.0048208236694,148.746276855469,0.0,26.0,164.513732910156,0.0,0.33791571855545,0.0,0.897162735462189,10.0,14.0,0.0,8.67250442504883,0.0,1.15470051765442,0.0,2.47303819656372,99.0624465942383,404.420013427734,37.7282447814941,1.54294872283936,0.0
-InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.16666650772095,-0.0846203714609146,0.0,0.0721687823534012,1.63265311717987,8.02472877502441,0.0,0.00833440199494362,0.979591846466064,2.0,1.0,0.0,0.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,6.71997594833374,25.7800006866455,1.0,0.126900359988213,0.0
-InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,7.0,-0.0320381671190262,1.0,0.0,4.16666650772095,7.21820688247681,0.0,-0.0203725434839725,2.66666674613953,6.99655437469482,0.0,0.0,3.66418385505676,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,8.49444484710693,32.6699981689453,0.0,0.0585289783775806,1.0
-InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,-0.0448405742645264,0.0,0.0,2.22222232818604,29.2324562072754,0.0,0.0448405742645264,3.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.333333343267441,36.8510131835938,0.0,0.0,0.134521722793579,0.0
-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%29,43.5754089355469,-0.420519858598709,3.0,0.145334750413895,18.0926647186279,113.970138549805,0.269423484802246,0.0667069405317307,10.9936227798462,120.709259033203,0.0,27.0,123.27668762207,0.0,0.413860529661179,0.0,0.846838653087616,16.0,14.0,0.0,6.67361116409302,17.0322761535645,0.78147441148758,0.0,1.69048857688904,81.5679016113281,243.429992675781,40.2944183349609,0.904663622379303,0.0
-InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,10.0833330154419,-0.398548871278763,0.0,0.0226804614067078,4.296875,20.9801425933838,0.0546201802790165,-0.252439826726913,3.515625,14.9925518035889,3.0,0.0,15.2093982696533,2.0,0.0680413842201233,0.0,0.184195280075073,0.0,0.0,1.0,1.18972265720367,2.38110160827637,0.0,0.0,0.0,15.0978765487671,44.7599983215332,2.30940103530884,0.582213878631592,0.0
-InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,7.11111116409302,-0.00756432581692934,0.0,0.0240562614053488,2.72222232818604,12.3323707580566,0.0620014108717442,0.00116423820145428,1.70414197444916,10.498556137085,0.0,4.0,4.33237028121948,0.0,0.0680413842201233,0.0,0.20412415266037,3.0,3.0,0.0,0.760079681873322,1.65096366405487,0.0,0.0,0.16666667163372,9.35998821258545,26.0200004577637,5.85380077362061,0.0171017944812775,0.0
-InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,11.0,-0.0820218622684479,1.0,0.0,6.69421482086182,13.5465745925903,0.0,0.080247737467289,5.28925609588623,14.3762331008911,1.0,0.0,13.1549510955811,1.0,0.0,1.0,0.0,0.0,0.0,4.0,0.492799282073975,0.0,0.0,0.0,0.0,14.8178520202637,93.3600006103516,2.14913988113403,0.345785915851593,1.0
-InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,-0.241093024611473,0.0,0.0,4.0,8.86397171020508,0.0,-0.0687064453959465,4.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,21.1999759674072,9.22999954223633,0.0,0.28129854798317,0.0
-InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,-0.188027054071426,2.0,0.0,6.69421482086182,14.017219543457,0.0,-0.0670111775398254,4.44444465637207,15.2938442230225,0.0,0.0,14.708324432373,0.0,0.0,1.0,0.0,0.0,0.0,3.0,0.402368932962418,0.0,0.0,0.0,0.117851130664349,14.4033708572388,85.4899978637695,1.31037068367004,0.305188626050949,1.41421353816986
-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%2922,19.3263893127441,-0.0405459180474281,0.0,0.03125,7.08692455291748,151.381881713867,0.319626659154892,-0.0133869862183928,3.2544379234314,537.89453125,0.0,12.0,493.314270019531,0.0,0.0740740746259689,0.0,0.422748655080795,0.0,12.0,0.0,2.19666647911072,22.3797340393066,0.0,0.0,1.20315861701965,456.355377197266,9.22999954223633,0.0,0.318356186151505,0.0
-InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,10.0,-0.100357033312321,1.0,0.0,7.11111116409302,11.0482978820801,0.0,0.0137762976810336,7.0,10.3244895935059,0.0,0.0,7.57763814926147,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.288675129413605,0.0,0.0,0.0,0.0,13.0433835983276,78.7600021362305,1.59054148197174,0.35296893119812,0.0
-InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,-0.606948912143707,0.0,0.0,4.79289960861206,34.3316535949707,0.0,-0.253500878810883,4.44444465637207,22.4316387176514,0.0,0.0,22.2203903198242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33502495288849,0.0,0.176776692271233,0.0,0.0,35.1737976074219,54.5699996948242,1.0,0.62253075838089,0.0
-InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,7.0,-0.059879194945097,1.0,0.0,4.16666650772095,7.38411378860474,0.0,0.0271127112209797,3.83999991416931,6.38383531570435,0.0,0.0,4.21764993667603,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,9.26891422271729,52.9000015258789,0.0,0.158046767115593,1.0
-InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,-0.0332078598439693,0.0,0.0,4.0,6.90347480773926,0.0,-0.0365978591144085,4.0,5.90347480773926,0.0,1.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,0.0,0.0772592276334763,0.0
-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%29,14.0625,-0.214857488870621,0.0,0.0277777779847383,6.66666650772095,35.0723724365234,0.0252291187644005,0.0099865747615695,4.42361116409302,42.4919700622559,0.0,8.0,47.0218544006348,0.0,0.0833333358168602,0.0,0.107038088142872,4.0,2.0,0.0,1.20719146728516,3.71151256561279,0.0,0.0,0.232307806611061,62.3559684753418,63.5999984741211,10.4897899627686,0.501053929328918,0.0
-InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,9.0,-0.0429956614971161,1.0,0.0,6.125,9.21820735931396,0.0,-0.0338809154927731,4.5,9.32892513275146,0.0,2.0,7.99655437469482,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.20412415266037,0.0,0.0,0.0,0.0,10.4944448471069,32.6699981689453,0.0,0.0672189965844154,1.0
-InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,8.0,-0.0514361634850502,1.0,0.0,3.9375,9.71620559692383,0.0,0.0180034972727299,5.0,7.55002069473267,1.0,0.0,6.38383531570435,1.0,0.0,1.0,0.0,0.0,0.0,1.0,0.696923434734344,0.0,0.0,0.0,0.0,10.2689142227173,52.9000015258789,1.0,0.148202463984489,1.0
-InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,8.10000038146973,-0.223497062921524,2.0,0.025000000372529,3.40828394889832,16.5706844329834,0.032566886395216,-0.232845887541771,1.99111115932465,15.40456199646,0.0,0.0,10.4862394332886,1.0,0.0680413842201233,1.0,0.184195280075073,0.0,0.0,2.0,0.6910440325737,0.5,0.0,0.0,0.117851130664349,13.4033708572388,82.3300018310547,2.14913988113403,0.327274858951569,1.41421353816986
-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%29,11.0769233703613,-0.227284252643585,0.0,0.0277777779847383,5.02422142028809,22.7027645111084,0.0453859269618988,-0.0961920469999313,3.70370364189148,20.730676651001,0.0,6.0,13.1144771575928,0.0,0.0833333358168602,1.0,0.142258897423744,4.0,2.0,0.0,1.0618349313736,0.965489387512207,0.0,0.0,0.235702261328697,22.2071990966797,32.3400001525879,6.29469060897827,0.261200189590454,0.5
-InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,-0.0697282329201698,0.0,0.0,2.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,0.104592353105545,0.0
-InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,17.0,-0.34615957736969,1.0,0.0,7.43801641464233,35.7211837768555,0.0,0.00148752145469189,12.25,20.8196353912354,0.0,0.0,19.8196353912354,4.0,0.0,1.0,0.0,0.0,0.0,6.0,3.32544445991516,0.0,0.70710676908493,0.0,0.0,27.5067100524902,32.6699981689453,0.0,0.571073532104492,1.0
-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%2C1-2H3,18.3402652740479,-0.5117227435112,2.0,0.0481125228106976,9.33333301544189,33.100040435791,0.0652146935462952,0.190553590655327,4.75,37.7642250061035,0.0,10.0,35.9856605529785,0.0,0.136082768440247,0.0,0.271017521619797,6.0,6.0,0.0,1.0,5.26933193206787,0.0,0.0,0.25,25.8178520202637,77.3199996948242,16.784143447876,0.773589551448822,0.0
-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%29,13.4320983886719,-0.429035246372223,0.0,0.115754850208759,5.32544374465942,32.283260345459,0.145443856716156,-0.234380409121513,2.55999994277954,35.1358375549316,5.0,0.0,29.1673641204834,3.0,0.326092690229416,1.0,0.601661562919617,0.0,0.0,2.0,1.34810972213745,5.9316611289978,0.0,0.0,0.437684178352356,22.3122978210449,141.300003051758,4.27112150192261,0.764472544193268,1.0
-InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,9.09090900421143,-0.0850270092487335,1.0,0.0333333350718021,3.59999990463257,16.8829479217529,0.114907123148441,0.0512915141880512,1.9753086566925,16.6889133453369,2.0,0.0,10.5227279663086,2.0,0.0555555559694767,2.0,0.205950379371643,0.0,0.0,2.0,0.867978751659393,0.5,0.0,0.333333343267441,0.272165536880493,12.8544330596924,35.9099998474121,2.30940103530884,0.157453954219818,1.0
-InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,7.0,0.00733331497758627,0.0,0.0,3.06122446060181,8.77102375030518,0.0,-0.0162322614341974,2.66666674613953,7.49455308914185,1.0,0.0,2.66418385505676,2.0,0.0,0.0,0.0,0.0,0.0,1.0,0.569035589694977,0.0,0.0,0.0,0.235702261328697,8.90892601013184,34.1399993896484,1.0,0.0654371082782745,0.0
-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%2C1H3,17.8111991882324,-0.116292379796505,0.0,0.137000188231468,8.39273357391357,37.4329681396484,0.149133294820786,-0.0513858273625374,3.81944441795349,41.7613372802734,1.0,12.0,42.7606887817383,3.0,0.451859205961227,2.0,0.63146436214447,10.0,2.0,3.0,1.07653844356537,4.68954133987427,0.0,1.0,0.433583050966263,25.268913269043,40.6199989318848,18.2539119720459,0.333959251642227,0.0
-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,17.4156379699707,-0.21822714805603,0.0,0.148728296160698,6.95749998092651,43.763298034668,0.193665519356728,-0.0209609065204859,3.02140307426453,48.317195892334,0.0,14.0,47.9851036071777,0.0,0.492833852767944,0.0,0.861536383628845,12.0,6.0,0.0,1.80543994903564,6.37087631225586,0.0680413842201233,0.0,0.611773610115051,27.0978755950928,66.7600021362305,25.5196952819824,0.378451496362686,0.0
-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%29,13.4320983886719,-0.223808884620667,0.0,0.111281804740429,5.76000022888184,35.2422065734863,0.113859154284,0.246934324502945,3.48444437980652,28.0728435516357,0.0,0.0,30.5556964874268,4.0,0.287457466125488,1.0,0.464041620492935,3.0,4.0,0.0,1.44570577144623,2.52506470680237,0.0,0.125,0.25,26.89111328125,115.360000610352,5.69378614425659,0.438662737607956,1.24957597255707
-InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,4.16666650772095,-0.140153273940086,0.0,0.0340206921100616,1.25,7.77074480056763,0.0,-0.0263363141566515,0.75,2.33209204673767,1.0,0.0,1.33209192752838,2.0,0.16666667163372,0.0,0.0,0.0,0.0,1.0,0.577350258827209,0.5,0.0,0.0,0.0,7.54893827438354,26.2999992370605,2.0,0.272486239671707,0.0
-InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,10.0,-0.055811945348978,1.0,0.0,5.76000022888184,11.8823909759521,0.0,0.0163557380437851,5.53086423873901,10.8823909759521,0.0,2.0,10.8821125030518,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.61237245798111,0.0,0.0,0.0,0.0,12.2689142227173,49.7400016784668,1.31037068367004,0.199586123228073,1.0
-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%29,14.4099721908569,-0.246210396289825,0.0,0.0544982254505157,6.43787002563477,31.2025985717773,0.0521887913346291,0.0113497218117118,3.75,26.5383224487305,0.0,1.0,27.8153190612793,6.0,0.234708055853844,0.0,0.339345902204514,5.0,3.0,0.0,1.34020686149597,4.11402320861816,0.0,0.0,0.370790809392929,22.592321395874,116.180000305176,10.751633644104,0.514703989028931,0.0
-InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,12.0714282989502,-0.0553907789289951,1.0,0.0320750139653683,5.77777767181396,19.8823909759521,0.0185185186564922,0.0253563448786736,3.27272725105286,21.7124824523926,2.0,5.0,17.7124824523926,2.0,0.102062076330185,1.0,0.0589255653321743,5.0,1.0,0.0,0.787269115447998,2.38110160827637,0.0,0.0,0.343418926000595,16.268913269043,52.9000015258789,5.88526725769043,0.149289771914482,1.0
-InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769233703613,0.00162364356219769,0.0,0.0240562614053488,4.48148155212402,21.5420475006104,0.0455728359520435,0.00485660415142775,2.47933888435364,22.6538467407227,0.0,5.0,20.6774616241455,0.0,0.0680413842201233,0.0,0.146608799695969,3.0,3.0,0.0,1.13128232955933,2.38110160827637,0.0,0.25,0.429300367832184,16.8178520202637,68.2799987792969,4.58575630187988,0.113428935408592,0.0
-InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,5.14285707473755,-0.00502963690087199,,0.0320750139653683,2.34375,8.33237075805664,0.0185185186564922,-0.000180991701199673,1.5,5.33237028121948,0.0,6.0,1.16618525981903,0.0,0.102062076330185,,0.102062076330185,5.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,7.35998821258545,26.0200004577637,3.04182171821594,0.0153829231858253,0.0
-InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,10.0833330154419,-0.0825120359659195,0.0,0.0735306888818741,4.296875,18.767578125,0.0750136449933052,0.0242553763091564,2.49307489395142,19.2107582092285,0.0,6.0,13.519003868103,0.0,0.253436774015427,0.0,0.244929805397987,3.0,3.0,0.0,1.46423423290253,1.65096366405487,0.176776692271233,0.0,0.0833333358168602,15.0433835983276,69.3899993896484,5.85380077362061,0.229153513908386,0.0
-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%2C5-8H2,11.1111106872559,-0.286281794309616,0.0,0.0758903026580811,5.10416650772095,20.6567363739014,0.0782360136508942,0.11322183907032,3.76923084259033,20.5414905548096,2.0,6.0,17.1028366088867,2.0,0.25,0.0,0.353553384542465,4.0,2.0,4.0,0.81649661064148,1.53261888027191,0.0,0.0,0.0,19.0978755950928,43.5200004577637,10.8086843490601,0.666455984115601,0.0
-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%29,12.0714282989502,-0.209602192044258,1.0,0.0748838111758232,5.77777767181396,29.7742938995361,0.0663094148039818,-0.178969472646713,3.96000003814697,24.4680519104004,0.0,0.0,22.2126979827881,0.0,0.151374712586403,0.0,0.232307806611061,0.0,0.0,1.0,0.992799282073975,1.19055080413818,0.0,0.0,0.16666667163372,23.89111328125,131.570007324219,2.22550916671753,0.306486457586288,0.721124768257141
-InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,-0.600496709346771,0.0,0.0,8.31999969482422,31.2348213195801,0.0,-0.0550851002335548,7.03999996185303,31.5213031768799,0.0,0.0,37.8250007629395,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.926776707172394,0.0,0.176776692271233,0.0,0.0,45.8865509033203,54.5699996948242,0.0,0.72691822052002,0.0
-InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.33333337306976,-0.0908664390444756,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,12.5299997329712,0.0,0.181732878088951,0.0
-InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,6.0,-0.0777033120393753,1.0,0.0,5.0,6.27964925765991,0.0,-0.00359480432234704,5.33333349227905,4.83597040176392,0.0,1.0,3.66978526115417,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.4877414703369,44.4500007629395,0.0,0.10820547491312,0.0
-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%29,24.638671875,-0.116567030549049,0.0,0.0801875367760658,10.7448015213013,57.5307807922363,0.0944978967308998,-0.116598188877106,6.75,59.4565315246582,0.0,18.0,60.392936706543,0.0,0.23814482986927,0.0,0.329094469547272,11.0,7.0,0.0,3.19487428665161,5.76800155639648,0.288675129413605,0.25,0.783269762992859,42.9889869689941,155.089996337891,19.1076068878174,0.396994560956955,0.679617702960968
\ No newline at end of file
+SMILES,Kier1,SC-4,C2SP2,ATSc4,C2SP3,SC-5,khs.dsN,ATSm4,Kier2,ATSm5,Kier3,khs.ssCH2,VC-5,khs.aasC,MDEC-33,khs.sssCH,MDEN-33,VCH-5,SCH-6,MDEC-23,ATSc1,MDEN-23,ATSm1,ATSc2,TopoPSA,VCH-6,SCH-7,khs.sssN,VCH-7,SC-3
+InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,6.69421482086182,0.0,8.0,0.0,0.0,0.0833333358168602,0.0,12.0,2.93877553939819,6.0,1.38271605968475,0.0,0.0277777779847383,0.0,1.0,0.0,0.0,0.0,0.16666667163372,8.59655952453613,0.0,0.0,10.0,0.0,0.0,0.0555555559694767,0.235702261328697,0.0,0.0641500279307365,0.333333343267441
+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%29,13.4320983886719,0.0,0.0,0.0501368045806885,4.0,0.25,1.0,27.7674541473389,5.76000022888184,31.497220993042,3.48444437980652,0.0,0.0239986199885607,4.0,3.38654565811157,0.0,0.0,0.113077633082867,0.287457466125488,5.87101554870605,0.487411707639694,0.338061690330505,27.3055934906006,-0.289541035890579,132.679992675781,0.107108667492867,0.464041620492935,0.0,0.111772589385509,1.44570577144623
+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%29,16.3718814849854,0.0,5.0,-0.115356504917145,0.0,0.16666667163372,1.0,27.0650539398193,7.85204076766968,23.7369327545166,5.37890625,1.0,0.00878410506993532,2.0,1.67667174339294,1.0,0.090909093618393,0.0634834766387939,0.318041384220123,7.10510301589966,0.573145031929016,1.15010142326355,24.8978157043457,-0.437883675098419,,0.0650428757071495,0.419897556304932,1.0,0.0592920705676079,1.5206207036972
+InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,13.4320983886719,0.0,10.0,0.0268668755888939,0.0,0.595967054367065,0.0,75.5591125488281,5.32544374465942,51.1818656921387,2.55999994277954,0.0,0.368599057197571,7.0,9.33325862884521,0.0,0.0,0.0,0.12359693646431,12.614465713501,0.142714470624924,0.0,55.5637664794922,-0.0231912191957235,0.0,0.0448895953595638,0.374108165502548,0.0,0.147867605090141,1.32092034816742
+InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,3.20000004768372,0.0,0.0,0.0379717871546745,1.0,0.0,0.0,3.10656094551086,1.0,0.0,0.639999985694885,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.277053087949753,0.0,6.54893827438354,-0.100388512015343,32.7599983215332,0.0,0.0,0.0,0.0,0.20412415266037
+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%29,13.4320983886719,0.0680413842201233,5.0,-0.326041221618652,1.0,0.635379731655121,,35.3180313110352,5.32544374465942,35.7520942687988,2.29072308540344,1.0,0.175469577312469,1.0,2.67269611358643,0.0,0.0,0.0,0.150174587965012,7.5181999206543,0.415953427553177,0.0,20.0433826446533,-0.294875830411911,82.25,0.0445750132203102,0.25716707110405,,0.0474097840487957,1.29103946685791
+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%29,14.4099721908569,0.0,0.0,0.37240868806839,3.0,0.25,1.0,26.7286186218262,6.43787002563477,24.9544887542725,3.99583768844604,1.0,0.0205692183226347,4.0,3.08133912086487,0.0,0.0,0.0544331036508083,0.287457466125488,5.45638656616211,0.610772609710693,0.512992799282074,23.3122978210449,-0.278917700052261,130.470001220703,0.0568648241460323,0.474854648113251,0.0,0.0589754469692707,1.44570577144623
+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%29,11.0769233703613,0.0833333358168602,0.0,-0.339137047529221,2.0,0.537457466125488,2.0,27.3180313110352,4.02216053009033,22.7555408477783,1.77514791488647,2.0,0.120710678398609,0.0,1.5,0.0,0.0,0.0,0.0481125228106976,2.38110160827637,0.408514112234116,0.0,16.0433826446533,-0.299251973628998,,0.0125000001862645,0.212378948926926,0.0,0.0339611135423183,1.22130084037781
+InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,6.125,0.0,0.0,0.0311528146266937,0.0,0.0,1.0,8.35654258728027,3.11111116409302,4.02417182922363,1.79999995231628,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.134822562336922,1.15470051765442,9.85443305969238,-0.061790119856596,44.7000007629395,0.0559016987681389,0.0721687823534012,1.0,0.025000000372529,0.20412415266037
+InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,7.11111116409302,0.0,6.0,-0.00937795545905828,0.0,0.16666667163372,0.0,14.9282035827637,2.72222232818604,8.72638034820557,1.70414197444916,0.0,0.0277777779847383,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.0605827607214451,0.0,17.4327297210693,-0.0120040671899915,52.0400009155273,0.0240562614053488,0.20412415266037,0.0,0.0550550147891045,0.760079681873322
+InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,10.0833330154419,0.0,5.0,-0.020195335149765,1.0,0.0,1.0,12.9965543746948,5.61224508285522,8.83064746856689,4.0,2.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,4.44554471969604,0.0649356469511986,1.0,13.4944448471069,-0.0352137945592403,32.6699981689453,0.0320750139653683,0.0721687823534012,1.0,0.0226804614067078,0.492799282073975
+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%2C3-4H2,14.4099721908569,0.20412415266037,2.0,-0.0138863427564502,2.0,1.06674861907959,0.0,90.4400482177734,5.17479181289673,42.1304550170898,2.65927982330322,2.0,1.65731203556061,0.0,4.4615421295166,3.0,0.0,0.0372678004205227,0.347716152667999,6.99928522109985,0.508817732334137,0.0,56.8876953125,-0.194331899285316,385.959991455078,0.184332758188248,0.615596115589142,1.0,0.278502225875854,2.13230037689209
+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%2C15-18H2,14.9173555374146,0.0,2.0,-0.184582933783531,8.0,0.64494389295578,0.0,45.6509590148926,5.32525968551636,47.5290069580078,2.20320010185242,0.0,0.165614366531372,8.0,20.4354267120361,0.0,0.0,0.0,0.148148149251938,12.835376739502,0.365104496479034,0.0,22.9888896942139,-0.0350829362869263,138.220001220703,0.0572916679084301,0.510129749774933,0.0,0.13378694653511,1.77215361595154
+InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,8.10000038146973,0.0,0.0,0.088327907025814,2.0,0.16666667163372,0.0,38.2523918151855,3.40828394889832,27.2384014129639,1.99111115932465,2.0,0.140859037637711,0.0,1.65096366405487,3.0,0.0,0.039283711463213,0.151374712586403,2.94168281555176,0.448450475931168,0.0,122.962066650391,-0.232230767607689,38.689998626709,0.050458237528801,0.267528623342514,0.0,0.108646027743816,0.70412415266037
+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%2C1H3,13.0050001144409,0.0,8.0,0.0136532988399267,1.0,0.480313450098038,0.0,31.4352073669434,5.17479181289673,24.660737991333,2.40000009536743,1.0,0.116837978363037,5.0,5.9316611289978,0.0,0.0,0.0441941730678082,0.37359693646431,17.9952964782715,0.167921483516693,0.0,19.9089260101318,-0.0559106990695,40.5400009155273,0.153896108269691,0.619346439838409,1.0,0.218667790293694,1.29794895648956
+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%2C1-4H3,26.0357151031494,0.0,4.0,-0.035453774034977,8.0,0.248005643486977,0.0,42.6492881774902,15.7889270782471,43.9776573181152,10.053539276123,10.0,0.0448895953595638,2.0,5.00828838348389,2.0,0.0,0.0,0.0833333358168602,19.6782150268555,0.544975399971008,0.0,31.0978755950928,-0.3643958568573,52.5999984741211,0.0277777779847383,0.096225045621395,0.0,0.0277777779847383,1.15181839466095
+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%29,10.5155553817749,0.0,5.0,-0.00813751015812159,1.0,0.0833333358168602,0.0,22.1403484344482,4.67999982833862,17.3366813659668,2.53439998626709,1.0,0.0340206921100616,2.0,2.18224716186523,2.0,0.0,0.144337564706802,0.234708055853844,9.28654956817627,0.133217498660088,0.0,21.5677051544189,-0.104584738612175,105.199996948242,0.172115340828896,0.359116762876511,0.0,0.193159401416779,0.826132595539093
+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%29,18.7810649871826,0.0,8.0,-0.0712273344397545,0.0,0.472201973199844,0.0,51.0500640869141,8.13148307800293,45.5007095336914,4.06559991836548,1.0,0.151469692587852,7.0,7.65446805953979,1.0,0.0,0.0360843911767006,0.315235257148743,11.2818155288696,0.588057518005371,0.0,33.5311241149902,-0.277344197034836,93.4100036621094,0.113149493932724,0.642931520938873,0.0,0.189652025699615,1.67072820663452
+InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.161535024642944,0.0,12.2147979736328,-0.105048194527626,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C2H3,29.5544185638428,0.227062076330185,13.0,0.0135939018800855,0.0,1.22124040126801,3.0,59.6956214904785,12.69753074646,48.4770889282227,10.0017232894897,0.0,0.726252615451813,4.0,2.6993362903595,0.0,0.0,0.0721687823534012,0.459775775671005,20.1678562164307,0.735583603382111,0.0,45.4522171020508,-0.513915777206421,40.4599990844727,0.347061187028885,1.06862235069275,0.0,0.712453961372375,2.3372950553894
+InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,0.5,0.0,0.109680347144604,0.0,2.25,0.0,78.4147796630859,1.75,0.0,2.22222232818604,0.0,3.7193877696991,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.292480915784836,0.0,54.2765197753906,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,2.5
+InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,10.0,0.0,0.0,-0.0204417463392019,2.0,0.0,1.0,9.660737991333,5.76000022888184,7.32864665985107,7.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.254600375890732,1.0,13.0433835983276,-0.126329034566879,69.9700012207031,0.0,0.0,1.0,0.0,0.696923434734344
+InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,6.125,0.0,6.0,0.0249763056635857,0.0,0.16666667163372,,10.1028366088867,2.51999998092651,2.66418385505676,1.48760330677032,0.0,0.0166666675359011,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.121545106172562,0.0,9.54893779754639,-0.0249763056635857,40.4599990844727,0.0277777779847383,0.16666667163372,,0.0248451996594667,0.471404522657394
+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%2C1-5H3,23.2806129455566,0.096225045621395,2.0,0.0220991708338261,4.0,1.49619376659393,0.0,54.3528060913086,9.66686534881592,47.5783386230469,4.95074367523193,4.0,0.470562428236008,0.0,7.24357318878174,4.0,0.0,0.127240225672722,0.383276641368866,12.5630760192871,0.83043783903122,0.0,32.0068016052246,-0.424937665462494,96.3000030517578,0.225366085767746,0.594116032123566,1.0,0.301487296819687,2.46021509170532
+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%2C1-2H3,14.9173555374146,0.0,8.0,-0.106043800711632,1.0,0.502291202545166,0.0,35.8269233703613,6.01171875,37.2655754089355,2.72000002861023,1.0,0.160414382815361,5.0,8.72006130218506,0.0,0.0,0.0441941730678082,0.363402307033539,18.7352771759033,0.300285905599594,0.0,21.9089260101318,-0.157956093549728,37.3800010681152,0.150477677583694,0.623909473419189,1.0,0.222629010677338,1.48877549171448
+InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.55102062225342,0.0,10.0,-0.00100874260533601,0.0,0.164266422390938,,17.9962768554688,4.48148155212402,13.9962759017944,2.26843094825745,0.0,0.0426901616156101,3.0,2.38110160827637,0.0,0.0,0.0,0.185395404696465,11.3998241424561,0.0548681356012821,0.0,13.7744693756104,-0.0177934914827347,20.2299995422363,0.0598527938127518,0.190371423959732,,0.0423489958047867,0.538451671600342
+InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,6.125,0.0,2.0,-0.046887319535017,0.0,0.0,0.0,11.2358455657959,3.11111116409302,7.39401006698608,1.79999995231628,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.49413561820984,0.128436282277107,0.0,16.0727424621582,-0.0649667978286743,,0.0248451996594667,0.0721687823534012,0.0,0.0175682101398706,0.20412415266037
+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%29,13.9591836929321,0.0,0.0,-0.21305239200592,4.0,0.393228679895401,0.0,41.2104454040527,5.41311120986938,40.1584091186523,2.49215793609619,3.0,0.177353382110596,0.0,7.26615476608276,6.0,0.0,0.108260184526443,0.454530030488968,7.08457851409912,0.653517544269562,1.19055080413818,29.2511005401611,-0.380833715200424,154.220001220703,0.20024074614048,0.808083415031433,1.0,0.313969641923904,1.50166130065918
+InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,6.125,0.0,0.0,-0.156677961349487,0.0,0.117851130664349,1.0,9.60148525238037,2.51999998092651,4.88103008270264,1.25,2.0,0.0117851132526994,0.0,0.0,0.0,0.0,0.0456435456871986,0.201184466481209,1.0,0.346346616744995,1.0,11.0433835983276,-0.255623072385788,58.9700012207031,0.0390463136136532,0.16666667163372,1.0,0.0166666675359011,0.402368932962418
+InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0396737493574619,0.0,10.4877414703369,-0.0134777948260307,62.6500015258789,0.0,0.0,0.0,0.0,0.577350258827209
+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%2C1-2H3,13.4320983886719,0.0,10.0,-0.000611513911280781,0.0,0.284517794847488,2.0,24.9942226409912,6.25,16.4956665039062,3.72889423370361,0.0,0.0853803232312202,5.0,3.19322633743286,0.0,0.0,0.0,0.151374712586403,10.9420738220215,0.082837276160717,0.0,18.079963684082,-0.00804583262652159,50.7400016784668,0.0518340393900871,0.326454192399979,0.0,0.0889038145542145,1.07789754867554
+InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,13.0,0.0,0.0,-0.166394397616386,3.0,0.117851130664349,1.0,17.2659473419189,8.59171581268311,16.5420475006104,6.12244892120361,5.0,0.0117851132526994,0.0,0.0,0.0,0.0,0.0,0.0,1.67081260681152,0.33426496386528,1.0,16.0433826446533,-0.267100095748901,58.9700012207031,0.0,0.0,1.0,0.0,0.402368932962418
+InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,8.10000038146973,0.0,3.0,-0.0721288770437241,0.0,0.117851130664349,1.0,12.8550987243652,4.0,8.38411331176758,2.28571438789368,0.0,0.0258198883384466,1.0,0.0,0.0,0.0,0.0,0.102062076330185,2.14913988113403,0.129176154732704,1.41421353816986,11.8544330596924,-0.0840424373745918,0.0,0.0248451996594667,0.0589255653321743,1.0,0.0111111113801599,0.402368932962418
+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%2C1H3,15.2702331542969,0.0,5.0,-0.369152694940567,3.0,0.563091933727264,0.0,50.6418380737305,5.5,53.1858177185059,2.08284020423889,2.0,0.213527247309685,5.0,21.3672943115234,5.0,0.0,0.175606653094292,0.661460280418396,16.7302055358887,0.762819945812225,0.0,27.6468143463135,-0.403350263834,74.2200012207031,0.285692662000656,1.16455733776093,0.0,0.383012443780899,1.71298611164093
+InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.125,0.0,6.0,-0.00383768999017775,0.0,0.0,0.0,8.32836818695068,2.51999998092651,2.66418385505676,1.79999995231628,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.110546119511127,0.0,9.54893779754639,-0.0325078591704369,40.4599990844727,0.0277777779847383,0.16666667163372,0.0,0.0248451996594667,0.577350258827209
+InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,12.4567470550537,0.0,10.0,0.0145832905545831,0.0,0.416666656732559,0.0,26.0494575500488,5.10416650772095,16.9971122741699,2.83111119270325,0.0,0.0833333358168602,6.0,5.26933193206787,0.0,0.0,0.0,0.136082768440247,15.0080585479736,0.0679397881031036,0.0,17.4399528503418,-0.0140925543382764,104.080001831055,0.0481125228106976,0.350732952356339,0.0,0.0796118155121803,1.27614235877991
+InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,5.0,0.0,0.0,-0.0428490415215492,0.0,0.0,0.0,2.49827718734741,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.259615421295166,0.0,6.90892601013184,-0.229266658425331,53.310001373291,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,6.125,0.0,0.0,-0.0211913622915745,3.0,0.0,1.0,8.16273975372314,3.11111116409302,3.83036923408508,1.79999995231628,5.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0583950057625771,1.0,9.49444484710693,-0.0322024784982204,32.6699981689453,0.079056940972805,0.0721687823534012,1.0,0.0353553406894207,0.20412415266037
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714282989502,0.144337564706802,0.0,-0.089303694665432,1.0,0.27629292011261,0.0,31.7766342163086,5.77777767181396,36.2866058349609,3.27272725105286,7.0,0.0862803980708122,0.0,0.0,0.0,0.0,0.0,0.0883883461356163,0.0,0.475796908140182,0.5,37.3448333740234,-0.399710416793823,51.3800010681152,0.0484365150332451,0.139419376850128,1.0,0.0414355918765068,0.946923434734344
+InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,10.0,0.0,0.0,0.00625451374799013,0.0,0.16666667163372,1.0,13.3490324020386,4.76033067703247,12.9294204711914,4.48000001907349,1.0,0.0158113874495029,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.41421353816986,0.38000077009201,1.0,14.1778402328491,-0.181469455361366,114.050003051758,0.0,0.0,1.0,0.0,0.90824830532074
+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,12.055401802063,0.0,10.0,-0.0590866655111313,0.0,0.4793361723423,0.0,35.6530113220215,4.59183692932129,33.0916633605957,1.86555624008179,0.0,0.111964896321297,5.0,11.6217460632324,0.0,0.0,0.0,0.188411757349968,16.8907260894775,0.307959884405136,0.0,19.3234062194824,-0.0815299972891808,54.3699989318848,0.0674590393900871,0.416858673095703,0.0,0.11022587865591,1.13996183872223
+InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,5.14285707473755,0.0,0.0,0.107042357325554,3.0,0.0,0.0,5.10656118392944,2.34375,2.66418385505676,1.1851851940155,1.0,0.0,1.0,0.0,0.0,0.0,0.039283711463213,0.102062076330185,2.82842707633972,0.262317299842834,0.0,8.54893779754639,-0.106095008552074,33.3699989318848,0.0277777779847383,0.102062076330185,0.0,0.0124225998297334,0.20412415266037
+InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,7.0,0.0,0.0,-0.0974544435739517,0.0,0.235702261328697,1.0,8.07591533660889,3.06122446060181,3.32793498039246,2.66666674613953,0.0,0.0223606806248426,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.161995515227318,1.0,9.62890243530273,-0.115917377173901,76.75,0.0,0.0,1.0,0.0,0.569035589694977
+InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,9.2421875,0.096225045621395,0.0,-0.347378015518188,3.0,0.526099443435669,0.0,29.7232933044434,2.56790113449097,22.99338722229,1.22222220897675,3.0,0.207752674818039,0.0,0.75,3.0,1.5,0.367607325315475,1.28617906570435,3.57165241241455,0.323306083679199,0.0,21.504846572876,-0.326708167791367,35.9099998474121,0.90119993686676,2.73115706443787,3.0,1.61390435695648,1.65688526630402
+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%2C1-2H3,14.4099721908569,0.0,10.0,0.0924159958958626,0.0,0.319035589694977,0.0,31.100040435791,6.43787002563477,23.9931087493896,3.32179927825928,0.0,0.0670614913105965,6.0,5.26933193206787,0.0,0.0,0.0,0.136082768440247,15.0080585479736,0.340085357427597,0.0,20.268913269043,-0.178155511617661,70.5,0.0481125228106976,0.310875236988068,0.0,0.0714758932590485,1.13807117938995
+InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,6.0,0.353553384542465,0.0,0.0154554387554526,0.0,0.0,0.0,3.0,1.63265311717987,0.0,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.168171614408493,0.0,6.77446889877319,-0.0867317318916321,9.22999954223633,0.0,0.0,0.0,0.0,1.56066012382507
+InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.00335499970242381,0.0,4.0,-0.00190073996782303,0.0,0.0,0.0,0.0,0.0,0.577350258827209
+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%29,24.638671875,0.0,12.0,-0.133374333381653,6.0,0.403665900230408,0.0,50.8208618164062,11.2276544570923,56.2303924560547,6.29250907897949,2.0,0.215764567255974,4.0,11.4635934829712,5.0,0.0,0.0372678004205227,0.376823514699936,30.4315414428711,0.508023798465729,0.0,34.9599075317383,-0.174432784318924,85.4899978637695,0.160255745053291,0.725091516971588,1.0,0.274382889270782,2.40474414825439
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,0.0,0.0,-0.0298642683774233,0.0,0.117851130664349,2.0,15.2938442230225,6.69421482086182,13.1548585891724,4.44444465637207,3.0,0.0141421351581812,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.307690382003784,1.41421353816986,14.4033708572388,-0.191014602780342,85.4899978637695,0.0,0.0,1.0,0.0,0.402368932962418
+InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,11.0769233703613,0.0,6.0,0.15249215066433,1.0,0.0833333358168602,0.0,19.1028366088867,5.671875,15.6604595184326,3.0,1.0,0.0138888889923692,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,7.67819404602051,0.309429407119751,0.0,14.5489377975464,-0.176810875535011,18.4599990844727,0.0240562614053488,0.144337564706802,0.0,0.0366521999239922,0.537457466125488
+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,12.7190084457397,0.0,10.0,-0.0115081313997507,0.0,0.440702944993973,0.0,38.8269233703613,4.77685928344727,35.4911079406738,1.91920030117035,0.0,0.125559389591217,1.0,10.6712808609009,0.0,0.0,0.0,0.234708055853844,23.7199459075928,0.0570435300469398,0.0,20.9089260101318,0.000557304476387799,34.1399993896484,0.0865562632679939,0.556452393531799,0.0,0.171763509511948,1.327721118927
+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%2C1H3,16.1938781738281,0.0,11.0,-0.480904787778854,0.0,0.577658295631409,0.0,54.306022644043,6.02055168151855,56.4026641845703,2.33333325386047,0.0,0.155708998441696,8.0,21.3672943115234,2.0,0.0,0.0793816149234772,0.522165536880493,18.3096237182617,0.74701189994812,0.0,28.6468143463135,-0.328907459974289,53.310001373291,0.166238144040108,1.01781952381134,0.0,0.245645403862,1.70031785964966
+InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,9.09090900421143,0.0,0.0,-0.023014223203063,1.0,0.0,2.0,17.6854667663574,4.79289960861206,10.3807144165039,2.84444451332092,5.0,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.125104576349258,2.0,13.9888906478882,-0.0555891506373882,65.3399963378906,0.0,0.0,2.0,0.0,0.40824830532074
+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%29,15.0588235855103,0.0,5.0,-0.103510238230228,0.0,0.0833333358168602,0.0,21.3249225616455,8.16326522827148,21.0993919372559,6.47933864593506,2.0,0.0481125228106976,1.0,1.94416129589081,1.0,0.0,0.0,0.102062076330185,9.42196369171143,0.51091593503952,0.0,20.8178520202637,-0.420172512531281,106.620002746582,0.0320750139653683,0.0589255653321743,0.0,0.0185185186564922,1.14982986450195
+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,14.4099721908569,0.0,12.0,0.0108154136687517,0.0,0.284517794847488,0.0,38.7280426025391,6.43787002563477,34.7267036437988,3.99583768844604,0.0,0.0509984381496906,5.0,3.08133912086487,0.0,0.0,0.0,0.151374712586403,13.0106897354126,0.232480511069298,0.0,36.1089019775391,-0.0574504658579826,43.3699989318848,0.0518340393900871,0.291233360767365,0.0,0.0881382301449776,1.39516818523407
+InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,11.0,0.0,0.0,-0.0830141082406044,3.0,0.16666667163372,1.0,13.4082860946655,6.69421482086182,11.4906749725342,5.28925609588623,4.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,1.20855021476746,0.157817542552948,1.0,13.6289024353027,-0.112798593938351,76.75,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,10.0833330154419,0.125,0.0,0.00916536804288626,6.0,0.0,0.0,16.1627388000488,4.296875,15.4911079406738,2.77777767181396,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0883883461356163,2.33747792243958,0.222288012504578,0.0,13.9089260101318,-0.102290071547031,63.3199996948242,0.0883883461356163,0.125,0.0,0.125,1.11535501480103
+InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,7.63888883590698,0.0,5.0,-0.0294161457568407,2.0,0.0833333358168602,0.0,15.6604595184326,3.1640625,8.99627590179443,1.60000002384186,2.0,0.0240562614053488,2.0,1.65096366405487,0.0,0.0,0.0,0.151374712586403,8.44211196899414,0.244870468974113,0.0,12.5489377975464,-0.141916289925575,44.4799995422363,0.0532932952046394,0.282117545604706,0.0,0.0708615332841873,0.622008442878723
+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%29,12.4567470550537,0.0,10.0,-0.00085377017967403,0.0,0.0833333358168602,1.0,20.6644630432129,6.07438039779663,17.8303699493408,3.76923084259033,0.0,0.0277777779847383,3.0,2.00414514541626,0.0,0.0,0.0,0.185395404696465,12.6058540344238,0.131079733371735,0.0,17.1344566345215,-0.0749018043279648,32.5900001525879,0.0598527938127518,0.165963649749756,0.0,0.0423489958047867,0.945705771446228
+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%29,14.0625,0.25,0.0,-0.34142929315567,0.0,0.0,1.0,26.4238719940186,6.07438039779663,28.9024486541748,4.81663513183594,1.0,0.0,0.0,1.5,2.0,0.0,0.0,0.0680413842201233,1.63976919651031,0.453916877508163,0.0,25.8726825714111,-0.367327481508255,84.2699966430664,0.020833333954215,0.164266422390938,0.0,0.0433563962578773,1.90403020381927
+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%29,12.4567470550537,0.0,5.0,-0.0191033855080605,1.0,0.25,0.0,27.4687175750732,5.55765581130981,22.6650505065918,3.02972650527954,1.0,0.0339391753077507,2.0,2.18224716186523,2.0,0.0,0.079056940972805,0.234708055853844,9.28654956817627,0.174915611743927,0.288675129413605,25.1166439056396,-0.098772220313549,125.0,0.106834717094898,0.323895931243896,0.0,0.114541046321392,1.03745746612549
+InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,15.0,0.0,0.0,0.00772737246006727,1.0,0.0,0.0,18.8704147338867,8.18685150146484,20.9774398803711,10.2857141494751,2.0,0.0,0.0,0.0,1.0,0.56462162733078,0.0,0.0,2.0,0.397429376840591,0.0,23.0501861572266,-0.230479955673218,130.110000610352,0.0,0.0,0.0,0.0,1.42886900901794
+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%29,42.1487617492676,0.866025388240814,24.0,-0.0123328743502498,1.0,1.63237142562866,0.0,102.32585144043,18.2975158691406,99.3236923217773,11.5200004577637,4.0,0.37337201833725,8.0,9.47722816467285,1.0,0.100000001490116,0.0,0.416666656732559,47.9925193786621,0.773475348949432,0.0,77.0734558105469,-0.462437689304352,194.729995727539,0.143186122179031,0.483413755893707,2.0,0.182125136256218,6.21711492538452
+InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,6.0,0.0,0.0,-0.00328892027027905,1.0,0.0,0.0,73.4994583129883,3.20000004768372,19.6369514465332,3.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.116667233407497,0.0,100.228935241699,-0.0204532295465469,0.0,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,8.10000038146973,0.0,0.0,-0.100789979100227,1.0,0.0,2.0,13.7130851745605,4.0,9.46347427368164,2.28571438789368,4.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0833333358168602,0.0,0.127787634730339,2.30940103530884,12.9888906478882,-0.0815860629081726,65.3399963378906,0.0500000007450581,0.117851130664349,2.0,0.0447213612496853,0.40824830532074
+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,13.0050001144409,0.0,10.0,-0.104478187859058,0.0,0.533291578292847,0.0,39.6492881774902,4.83555555343628,38.8624114990234,1.98347103595734,0.0,0.123337551951408,6.0,14.3172817230225,0.0,0.0,0.0,0.17311979830265,16.0331611633301,0.366812855005264,0.0,21.0978755950928,-0.0878835543990135,74.5999984741211,0.0637375190854073,0.462436646223068,0.0,0.116054050624371,1.35069239139557
+InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685862779617,0.0,4.50204420089722,-0.0280794370919466,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,6.125,0.0,0.0,-0.0361551567912102,2.0,0.117851130664349,0.0,7.99627590179443,2.51999998092651,3.33209204673767,1.25,3.0,0.0263523142784834,0.0,0.0,0.0,0.0,0.079056940972805,0.201184466481209,2.37841415405273,0.183382913470268,0.0,9.13445663452148,-0.108138963580132,20.3099994659424,0.0779184103012085,0.16666667163372,1.0,0.0509087592363358,0.402368932962418
+InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.69421482086182,0.0,6.0,-0.00359984207898378,0.0,0.0833333358168602,0.0,18.011510848999,2.55999994277954,11.1755409240723,1.24099719524384,0.0,0.0510310381650925,2.0,1.88988161087036,1.0,0.0,0.0883883461356163,0.315641134977341,5.24148273468018,0.0788777470588684,0.0,22.6154937744141,-0.0670983344316483,79.9300003051758,0.248425260186195,0.398271471261978,0.0,0.27322855591774,0.622008442878723
+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%2C1-6H2,20.0,0.176776692271233,0.0,0.154575809836388,3.0,0.0,0.0,68.7642059326172,10.6875,98.7882614135742,7.55555534362793,6.0,0.0,0.0,0.75,3.0,0.0,0.0,0.0,6.15591335296631,0.877433478832245,0.0,75.0248107910156,-0.591778993606567,54.5699996948242,0.0,0.0,0.0,0.0,1.5391491651535
+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%2C1-3H3,33.0,0.0,0.0,0.157544001936913,19.0,0.0,0.0,40.2019500732422,25.1036739349365,41.423755645752,23.5102043151855,20.0,0.0,0.0,1.60789358615875,1.0,0.0,0.0,0.0,14.6694717407227,0.829734861850739,0.0,37.6468124389648,-0.474552631378174,78.9000015258789,0.0,0.0,0.0,0.0,1.07014954090118
+InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,11.484375,0.0,10.0,0.00160848628729582,1.0,0.0,0.0,18.6647415161133,5.36507940292358,12.3323707580566,3.5,1.0,0.0,4.0,1.53261888027191,0.0,0.0,0.0,0.16666667163372,14.3116302490234,0.0341497547924519,0.0,15.7199764251709,-0.0120241148397326,52.0400009155273,0.0555555559694767,0.284517794847488,0.0,0.0713587254285812,0.98559856414795
+InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,10.0,0.0,1.0,0.0171087086200714,1.0,0.0,1.0,10.8823909759521,5.76000022888184,10.8821125030518,5.53086423873901,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.31037068367004,0.149139165878296,1.0,12.2689142227173,-0.0523344874382019,52.9000015258789,0.0,0.0,1.0,0.0,0.61237245798111
+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%2C1-3H3,17.4156379699707,0.396689891815186,1.0,-0.082124724984169,8.0,1.86344802379608,0.0,55.988826751709,5.49728393554688,44.7670211791992,2.26420140266418,8.0,1.37572276592255,0.0,5.68821859359741,4.0,0.0,0.0721687823534012,0.453541606664658,19.1567497253418,0.252665162086487,0.0,26.3234062194824,-0.0690822303295135,57.5299987792969,0.401619553565979,1.1479287147522,0.0,0.942852556705475,3.19566488265991
+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%29,17.3553714752197,0.0,4.0,-0.148052766919136,1.0,0.232307806611061,1.0,43.0176963806152,8.0222225189209,42.5695838928223,5.28979587554932,2.0,0.104443646967411,3.0,6.06963872909546,2.0,0.0,0.0,0.136082768440247,10.0409135818481,0.461895674467087,0.0,37.469409942627,-0.270260214805603,99.0199966430664,0.0535190440714359,0.348461717367172,0.0,0.141539007425308,1.69999074935913
+InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,10.5155553817749,0.0,12.0,-0.00110895384568721,0.0,0.0,0.0,16.3294811248779,5.77777767181396,10.9971113204956,3.59183669090271,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.20412415266037,7.16293048858643,0.0307658463716507,0.0,14.7199764251709,2.0498780941125e-05,24.0599994659424,0.0641500279307365,0.144337564706802,0.0,0.0320750139653683,0.40824830532074
+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%2C1H3,11.1111106872559,0.0,10.0,0.00149461149703711,0.0,0.277777791023254,0.0,27.9971122741699,4.34911251068115,23.6647415161133,1.76454293727875,1.0,0.103744678199291,1.0,5.29611921310425,0.0,0.0,0.0279508493840694,0.378179311752319,16.0852966308594,0.0798927396535873,0.0,16.7199764251709,-0.0383247584104538,,0.136147990822792,0.731359124183655,0.0,0.220315843820572,0.969088971614838
+InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.20000004768372,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.44000005722046,0.0,0.639999985694885,4.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0,0.168022021651268,0.0,5.77446889877319,-0.0895852074027061,9.22999954223633,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,5.0,0.0,1.0,-0.00618324382230639,0.0,0.0,1.0,2.66418385505676,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0244477801024914,0.0,6.13445711135864,0.00615544570609927,32.5900001525879,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,5.0,0.0,0.0,0.0252034142613411,0.0,0.0,0.0,3.10693192481995,2.25,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.137647420167923,0.0,7.26891422271729,-0.026994975283742,60.1599998474121,0.0,0.0,0.0,0.0,0.40824830532074
+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%29,14.0,0.0,0.0,-0.123417653143406,4.0,0.117851130664349,2.0,18.0727481842041,9.55102062225342,17.3213233947754,7.03999996185303,6.0,0.0141421351581812,0.0,0.0,0.0,0.0,0.0,0.0,2.0800838470459,0.207670852541924,1.41421353816986,16.6289024353027,-0.169192403554916,65.2600021362305,0.0,0.0,1.0,0.0,0.402368932962418
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090900421143,0.0,6.0,0.00350089464336634,0.0,0.333333343267441,0.0,17.2107582092285,3.59999990463257,10.3528184890747,2.21453285217285,0.0,0.0339391753077507,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.135392814874649,0.0,14.0433835983276,-0.0101671973243356,80.3899993896484,0.0240562614053488,0.175366476178169,0.0,0.0354054644703865,0.971404492855072
+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%2C1H3,14.9173555374146,0.0,9.0,-0.0187786258757114,0.0,0.627484321594238,0.0,43.649845123291,5.65289258956909,45.0296783447266,2.390625,0.0,0.151394695043564,6.0,13.8563365936279,0.0,0.0,0.0,0.175925925374031,15.9953508377075,0.309093177318573,0.0,23.4578647613525,-0.0666496306657791,68.2799987792969,0.0642361119389534,0.422030478715897,0.0,0.12639494240284,1.58440625667572
+InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,13.4320983886719,0.16666667163372,12.0,0.00279146619141102,0.0,0.622008442878723,0.0,36.000617980957,5.32544374465942,26.3286762237549,3.0625,0.0,0.166171491146088,4.0,1.53261888027191,0.0,0.0,0.0,0.16666667163372,12.3619976043701,0.185845866799355,0.0,25.3966674804688,-0.058704674243927,94.5599975585938,0.0555555559694767,0.25,0.0,0.0802477896213531,1.77670896053314
+InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0706992447376251,0.0,5.77446889877319,-0.0160443913191557,20.2299995422363,0.0,0.0,0.0,0.0,2.0
+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%29,10.5155553817749,0.0,3.0,0.171102777123451,0.0,0.25,0.0,24.183687210083,4.24489784240723,20.3844223022461,2.34319519996643,0.0,0.0504507720470428,2.0,2.52506470680237,1.0,0.0,0.122409038245678,0.321975260972977,3.69772696495056,0.307073175907135,0.365148365497589,23.89111328125,-0.137584418058395,,0.123244717717171,0.435857951641083,0.0,0.120738692581654,1.12200844287872
+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%29,19.7530860900879,0.0,10.0,-0.00458543980494142,2.0,0.459564566612244,0.0,49.3911361694336,8.34714031219482,47.6015815734863,4.13527965545654,1.0,0.192534267902374,5.0,11.2252759933472,2.0,0.0,0.0372678004205227,0.38864454627037,21.5080966949463,0.554041504859924,0.0,36.1706161499023,-0.299468994140625,68.5299987792969,0.177121207118034,0.748911738395691,1.0,0.298699021339417,1.97197377681732
+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%2C1-2H3,13.4320983886719,0.0,8.0,-0.00644512753933668,1.0,0.333333343267441,0.0,24.9971122741699,5.76000022888184,16.3323707580566,3.48444437980652,1.0,0.096225045621395,6.0,4.50854015350342,0.0,0.0,0.0,0.136082768440247,15.8385400772095,0.0351389832794666,0.0,17.7199764251709,-0.0147955995053053,52.0400009155273,0.0481125228106976,0.368390560150146,0.0,0.109910994768143,1.35105729103088
+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%29,23.6586894989014,0.288675129413605,7.0,-0.0776382759213448,1.0,0.550863802433014,1.0,49.3816108703613,11.0394811630249,41.2761383056641,7.57119989395142,5.0,0.16423474252224,4.0,3.83851146697998,2.0,0.0,0.0340206921100616,0.293633610010147,15.060097694397,0.532957494258881,0.0,38.4766311645508,-0.293794274330139,,0.0920459628105164,0.5838942527771,0.0,0.169249266386032,2.81377935409546
+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%29,10.1730108261108,0.0,5.0,-0.0541762560606003,3.0,0.247525274753571,0.0,25.3294811248779,3.78559994697571,21.7170867919922,1.6457142829895,1.0,0.133967250585556,2.0,7.79327058792114,3.0,0.0,0.0416666679084301,0.350916475057602,10.8581981658936,0.134582966566086,0.0,16.079963684082,-0.0549320131540298,,0.163430035114288,0.691662490367889,0.0,0.286269396543503,1.10490465164185
+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%2C1-4H3,16.3718814849854,0.0,11.0,0.0107605876401067,0.0,0.52578341960907,0.0,31.3294811248779,7.31985712051392,24.9971122741699,4.25,0.0,0.19073785841465,4.0,3.34162521362305,0.0,0.100000001490116,0.0,0.16666667163372,15.6241292953491,0.196440890431404,0.0,21.079963684082,-0.121314816176891,30.3299999237061,0.0555555559694767,0.19245009124279,2.0,0.0526229776442051,1.52578341960907
+InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,8.0,0.0,1.0,0.0175745915621519,0.0,0.0,1.0,7.55002069473267,3.9375,6.38383531570435,5.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.198614105582237,1.0,10.2689142227173,-0.0550663843750954,49.7400016784668,0.0,0.0,1.0,0.0,0.696923434734344
+InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,8.10000038146973,0.0,3.0,-0.00885003712028265,0.0,0.272165536880493,0.0,13.664740562439,2.93877553939819,7.16618537902832,1.75,0.0,0.0833333358168602,4.0,3.53277564048767,0.0,0.0,0.0,0.0555555559694767,5.11154460906982,0.0178787317126989,0.0,10.3599882125854,-0.00826219841837883,26.0200004577637,0.020833333954215,0.222222223877907,0.0,0.0745281279087067,0.952529728412628
+InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,4.16666650772095,0.0,0.0,-0.0119623141363263,0.0,0.0,0.0,2.52617335319519,1.63265311717987,0.0,0.979591846466064,1.0,0.0,0.0,0.0,0.0,0.0,0.0441941730678082,0.144337564706802,0.5,0.143685355782509,0.0,7.43995237350464,-0.117957346141338,59.939998626709,0.0220970865339041,0.0,0.0,0.0,0.288675129413605
+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%2C7H2,41.6288070678711,0.117851130664349,16.0,0.248974069952965,7.0,0.837739884853363,0.0,103.418937683105,19.921875,109.259742736816,10.3105802536011,14.0,0.496852725744247,7.0,13.2822780609131,2.0,0.0416666679084301,0.0833333358168602,0.587673127651215,50.0928421020508,0.884966492652893,0.0,86.6688690185547,-0.446674942970276,59.0800018310547,0.354475796222687,1.0843780040741,2.0,0.58070033788681,3.38625907897949
+InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842,0.0,35.8510131835938,-0.140445277094841,0.0,0.0,0.0,0.0,0.0,2.0
+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%29,14.0625,0.353553384542465,0.0,0.208081766963005,0.0,0.287863373756409,0.0,24.7582416534424,5.55765581130981,23.6017208099365,4.42361116409302,2.0,0.0653902590274811,2.0,0.5,0.0,0.5,0.0288675129413605,0.219821989536285,2.94168281555176,0.675445020198822,0.81649661064148,27.3771915435791,-0.517523109912872,,0.0621898733079433,0.322104275226593,0.0,0.0674257501959801,2.4018611907959
+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%2C1-3H3,14.4099721908569,0.0,11.0,-0.00216462020762265,0.0,0.16666667163372,2.0,24.6618518829346,6.96320009231567,18.3294811248779,4.56599283218384,0.0,0.0745356008410454,4.0,1.48674774169922,0.0,0.0,0.0,0.16666667163372,11.0019655227661,0.149966642260551,0.365148365497589,19.079963684082,-0.0553979463875294,27.9599990844727,0.0555555559694767,0.249296993017197,1.0,0.0650455802679062,1.1969233751297
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769233703613,0.0,5.0,-0.00685753207653761,0.0,0.0,,21.4876613616943,4.48148155212402,18.0132789611816,2.72108840942383,0.0,0.0,3.0,1.65096366405487,0.0,0.25,0.0,0.0,5.85380077362061,0.115718580782413,0.0,16.8178520202637,0.00488941185176373,68.2799987792969,0.0,0.0,,0.0,0.0
+InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,15.0588235855103,0.353553384542465,4.0,0.0168394390493631,1.0,0.235702261328697,0.0,25.0442943572998,6.25,21.0993919372559,5.01760005950928,2.0,0.0567813441157341,3.0,2.94168281555176,1.0,0.0,0.0,0.0680413842201233,10.3251247406006,0.298204928636551,0.0,19.6833953857422,-0.107393138110638,72.7200012207031,0.0240562614053488,0.155437618494034,0.0,0.0416575223207474,2.36539793014526
+InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,3.20000004768372,0.0,0.0,0.0275864638388157,1.0,0.0,0.0,6.88372325897217,1.0,0.0,0.639999985694885,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.232009291648865,0.0,13.4872226715088,-0.0882729589939117,12.5299997329712,0.0,0.0,0.0,0.0,0.20412415266037
+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%29,77.353515625,0.0,1.0,1.33364951610565,21.0,3.13955426216125,4.0,208.834686279297,33.2376556396484,244.418197631836,17.3600959777832,8.0,1.07882487773895,4.0,0.0,19.0,1.38262724876404,0.182574182748795,0.420313686132431,0.0,2.85620522499084,2.99563217163086,106.711364746094,-1.46926975250244,,0.252492874860764,0.987238585948944,6.0,0.409390330314636,8.23192310333252
+InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,8.0,0.0,0.0,-0.0154998060315847,3.0,0.16666667163372,0.0,9.660737991333,3.9375,6.32836771011353,2.8125,2.0,0.0215165745466948,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.0652778372168541,0.0,9.90892601013184,0.00702095637097955,34.1399993896484,0.0,0.0,0.0,0.0,0.5
+InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,7.0,0.0,0.0,-0.0186936315149069,0.0,0.0,1.0,5.16246128082275,4.16666650772095,3.66446256637573,6.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0988028720021248,0.0,8.90892601013184,-0.0633709132671356,38.6599998474121,0.0,0.0,0.0,0.0,0.40824830532074
+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%2C1-2H3,16.3718814849854,0.0,9.0,-0.0683171004056931,0.0,0.0833333358168602,2.0,29.4922218322754,8.44444465637207,22.6891918182373,5.05785131454468,3.0,0.0372678004205227,2.0,0.793700516223907,0.0,0.100000001490116,0.0,0.16666667163372,10.000599861145,0.241781741380692,0.80820620059967,22.2144203186035,-0.0492496341466904,51.0200004577637,0.0758903026580811,0.249296993017197,1.0,0.0660036280751228,1.03025674819946
+InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,7.63888883590698,0.0,5.0,-0.0294161457568407,2.0,0.0833333358168602,0.0,15.6604595184326,3.1640625,8.99627590179443,1.60000002384186,2.0,0.0240562614053488,2.0,1.65096366405487,0.0,0.0,0.0,0.151374712586403,8.44211196899414,0.244870468974113,0.0,12.5489377975464,-0.141916289925575,44.4799995422363,0.0532932952046394,0.282117545604706,0.0,0.0708615332841873,0.622008442878723
+InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,10.0833330154419,0.0,6.0,-0.0553342513740063,0.0,0.666666686534882,,77.8965454101562,3.3950617313385,58.8057632446289,1.5625,0.0,0.384815126657486,6.0,9.1254653930664,0.0,0.0,0.0,0.0370370373129845,0.0,0.226349651813507,0.0,51.3382377624512,-0.00179769203532487,20.2299995422363,0.015625,0.222222223877907,,0.0955731347203255,1.15470051765442
+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,12.534722328186,0.0,12.0,0.0,0.0,0.372661560773849,0.0,40.0,4.75,35.0,1.82082641124725,0.0,0.141056790947914,0.0,13.0823335647583,0.0,0.0,0.0,0.307846754789352,31.8787746429443,0.0,0.0,20.0,0.0,0.0,0.111542902886868,0.675262272357941,0.0,0.208587795495987,1.16105437278748
+InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,9.09090900421143,0.0,0.0,-0.0600733235478401,0.0,0.19245009124279,1.0,23.7292385101318,3.59999990463257,20.4489231109619,1.9753086566925,0.0,0.163299322128296,0.0,1.5,3.0,0.0,0.0,0.0555555559694767,0.0,0.105320245027542,1.0,24.7499504089355,-0.0814521536231041,83.2699966430664,0.129099443554878,0.205950379371643,1.0,0.445033371448517,0.896162390708923
+InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,8.10000038146973,0.0,1.0,0.001416519517079,3.0,0.16666667163372,0.0,11.0,3.40828394889832,6.0,2.28571438789368,3.0,0.102062076330185,0.0,1.31037068367004,1.0,0.0,0.0,0.0833333358168602,7.06555128097534,0.00875798985362053,0.0,10.0,-0.00237844698131084,0.0,0.0589255653321743,0.131445854902267,0.0,0.0883883461356163,0.788675129413605
+InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,15.0,0.0,0.0,-0.0256960652768612,9.0,0.0,1.0,13.9965543746948,12.0714282989502,11.6644620895386,11.928994178772,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0618683211505413,1.0,16.4944458007812,-0.0366798937320709,32.6699981689453,0.0,0.0,1.0,0.0,0.288675129413605
+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%29,23.6586894989014,0.577350258827209,12.0,-0.146365493535995,0.0,1.17462301254272,1.0,66.1001434326172,8.859375,63.9806175231934,5.43751811981201,0.0,0.262235879898071,6.0,10.6923065185547,0.0,0.0,0.0,0.181443691253662,18.0072765350342,0.606836438179016,0.0,47.3967666625977,-0.224177345633507,166.960006713867,0.0661547183990479,0.469878643751144,0.0,0.158829405903816,4.316565990448
+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%2C1-4H3,21.7027339935303,0.25,2.0,0.249525681138039,4.0,1.42416501045227,0.0,62.8465538024902,8.02469158172607,60.2984199523926,4.30221223831177,5.0,0.414033830165863,0.0,6.5189266204834,3.0,0.0,0.142258897423744,0.457630306482315,12.1310176849365,1.05591678619385,0.0,32.7812728881836,-0.484693378210068,105.669998168945,0.182282716035843,0.705784499645233,1.0,0.24728998541832,3.06601619720459
+InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,9.0,0.0,2.0,-0.0075646466575563,2.0,0.16666667163372,0.0,10.660737991333,4.83950614929199,8.494553565979,3.55555558204651,2.0,0.0152145158499479,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0521444082260132,0.0,10.9089260101318,-0.00174343504477292,34.1399993896484,0.0,0.0,0.0,0.0,0.5
+InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,11.0769233703613,0.0,6.0,-0.00238782679662108,0.0,0.601579308509827,0.0,79.8965454101562,4.02216053009033,66.7092361450195,1.77514791488647,0.0,0.379292339086533,6.0,9.1254653930664,0.0,0.0,0.0,0.0370370373129845,0.0,0.315867394208908,0.0,52.3382377624512,-0.0824853256344795,9.22999954223633,0.015625,0.211374327540398,0.0,0.0949643030762672,1.09833323955536
+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%2C1-6H2,20.0,0.176776692271233,0.0,-0.225339785218239,3.0,0.0,0.0,203.039840698242,10.6875,100.779823303223,9.5625,6.0,0.0,0.0,0.5,3.0,0.0,0.0,0.0,5.5027928352356,0.775110244750977,0.0,288.296844482422,-0.584031879901886,54.5699996948242,0.0,0.0,0.0,0.0,1.79280209541321
+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%29,8.10000038146973,0.0,0.0,0.104608587920666,1.0,0.0,1.0,13.02907371521,4.0,8.66661834716797,2.65088748931885,1.0,0.0,0.0,0.5,2.0,0.0,0.144337564706802,0.201184466481209,1.70914804935455,0.235454559326172,0.0,17.9821853637695,-0.169594138860703,85.75,0.216506347060204,0.142258897423744,0.0,0.104443646967411,0.492799282073975
+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%2C1-2H3,14.5833330154419,0.235702261328697,2.0,0.00141182879451662,9.0,1.08504247665405,0.0,45.9925537109375,4.74687719345093,35.328369140625,1.92627823352814,8.0,0.758997678756714,0.0,5.02609777450562,4.0,0.0,0.0721687823534012,0.428855359554291,19.4902648925781,0.201166540384293,0.0,22.5489387512207,-0.0481378734111786,37.2999992370605,0.327493518590927,0.974374115467072,0.0,0.701946496963501,2.39445400238037
+InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,7.11111116409302,0.0,5.0,-0.0151079334318638,0.0,0.16666667163372,0.0,10.8309259414673,2.72222232818604,4.69235849380493,1.70414197444916,0.0,0.0481125228106976,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.0318416431546211,0.0,9.7199764251709,-0.00993948988616467,52.0400009155273,0.0240562614053488,0.20412415266037,0.0,0.0518340393900871,0.760079681873322
+InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,4.16666650772095,0.0,0.0,0.181732878088951,0.0,0.0,0.0,3.77446913719177,2.22222232818604,0.0,1.33333337306976,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.363465756177902,0.0,7.54893827438354,-0.181732878088951,18.4599990844727,0.0416666679084301,0.0,0.0,0.0,0.0
+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%29,13.4320983886719,0.0,10.0,-0.00164225057233125,0.0,0.0833333358168602,1.0,23.8280334472656,6.25,19.4121551513672,4.0,0.0,0.0277777779847383,4.0,2.66940569877625,0.0,0.0,0.0,0.16666667163372,14.960919380188,0.194471120834351,0.0,19.6365013122559,-0.0950567200779915,32.5900001525879,0.0555555559694767,0.23848395049572,0.0,0.0506993904709816,1.23438096046448
+InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,8.10000038146973,0.0,6.0,-0.0200254693627357,0.0,0.117851130664349,1.0,12.3289251327515,4.0,8.16273975372314,2.28571438789368,0.0,0.0333333350718021,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0515683069825172,1.0,11.4944448471069,-0.0287696048617363,32.6699981689453,0.0320750139653683,0.0589255653321743,1.0,0.0143443830311298,0.402368932962418
+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%29,13.4320983886719,0.0,0.0,0.119356773793697,3.0,0.284517794847488,2.0,26.0607109069824,5.76000022888184,20.3727874755859,3.48444437980652,1.0,0.0216940492391586,2.0,1.55034387111664,0.0,0.16666667163372,0.069376029074192,0.411866188049316,5.89347696304321,0.63248199224472,1.33748066425323,22.3122978210449,-0.331926554441452,124.220001220703,0.0809129029512405,0.523541152477264,1.0,0.0591005310416222,1.39516818523407
+InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,6.50887584686279,0.096225045621395,0.0,-0.274789959192276,0.0,0.644337594509125,0.0,30.0129337310791,1.83673465251923,12.0,0.87791496515274,3.0,1.16590058803558,0.0,0.0,0.0,1.5,0.0,0.70710676908493,0.0,0.229506134986877,0.0,23.8581314086914,-0.193208903074265,50.9300003051758,1.13841998577118,2.00969266891479,3.0,3.33132171630859,1.02923774719238
+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%29,13.4320983886719,0.0,3.0,0.153337508440018,0.0,0.25,2.0,30.351749420166,5.76000022888184,31.4964447021484,3.48444437980652,0.0,0.0410589650273323,2.0,3.38654565811157,0.0,0.0,0.0952579379081726,0.287457466125488,3.71151256561279,0.401251345872879,0.504717230796814,27.6655807495117,-0.198841705918312,145.570007324219,0.0902296081185341,0.464041620492935,0.0,0.106034249067307,1.44570577144623
+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%2C17H2,15.3900003433228,0.0,12.0,-0.101462237536907,0.0,0.19245009124279,0.0,26.4911079406738,8.32320022583008,22.2656688690186,5.11999988555908,1.0,0.0360843911767006,3.0,2.19251728057861,0.0,0.0,0.0,0.185395404696465,12.5101585388184,0.295175641775131,0.0,20.9089260101318,-0.192517504096031,52.3199996948242,0.0598527938127518,0.203614637255669,0.0,0.0484449155628681,0.811611413955688
+InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,9.09090900421143,0.0,6.0,-0.027259599417448,0.0,0.20412415266037,0.0,16.8783874511719,4.13265323638916,14.5417680740356,2.21453285217285,0.0,0.0259728021919727,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.21725906431675,0.0,13.6833953857422,-0.0755610838532448,43.3699989318848,0.0277777779847383,0.107038088142872,0.0,0.0237628296017647,0.636082768440247
+InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,9.09090900421143,0.0,6.0,-0.023359015583992,0.0,0.117851130664349,1.0,15.4924955368042,4.13265323638916,9.7445249557495,2.5,0.0,0.0333333350718021,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.115254864096642,1.0,13.9964895248413,-0.0475583486258984,32.6699981689453,0.0277777779847383,0.131445854902267,1.0,0.0229216124862432,0.6910440325737
+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%29,45.5253982543945,1.15470051765442,26.0,-0.176460549235344,0.0,2.30637145042419,2.0,136.310974121094,17.40234375,149.746063232422,10.3834991455078,0.0,0.50225442647934,12.0,22.3068714141846,0.0,0.0,0.0,0.368499606847763,38.9521408081055,1.23233139514923,0.0,93.5135040283203,-0.46342945098877,385.959991455078,0.133306607604027,0.840221405029297,0.0,0.261664479970932,8.41408634185791
+InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0638763979077339,0.0,10.847728729248,-0.043231438845396,88.6699981689453,0.0,0.0,0.0,0.0,0.577350258827209
+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%29,31.5918369293213,0.201184466481209,1.0,0.147209987044334,12.0,1.82215714454651,1.0,121.302955627441,11.3126106262207,128.101608276367,4.74542760848999,6.0,0.681207358837128,3.0,21.7924346923828,6.0,0.522757947444916,0.142059713602066,0.824619114398956,28.9527835845947,0.97294968366623,1.01408660411835,91.9303741455078,-0.623677730560303,,0.361983865499496,1.92423570156097,3.0,0.68848043680191,4.4553074836731
+InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,9.55102062225342,0.0,3.0,0.140568628907204,1.0,0.25,0.0,19.2670211791992,4.02216053009033,19.3852005004883,2.08333325386047,2.0,0.0239986199885607,2.0,1.65096366405487,1.0,0.0,0.125307783484459,0.219416096806526,5.8319354057312,0.292477875947952,0.200000002980232,22.1711368560791,-0.1414924710989,100.089996337891,0.0778684094548225,0.389442652463913,0.0,0.0824442580342293,0.833333313465118
+InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,7.11111116409302,0.0,0.0,-0.225979670882225,0.0,0.117851130664349,2.0,12.2935647964478,2.72222232818604,7.98796224594116,1.4693877696991,1.0,0.0129099441692233,0.0,0.5,0.0,0.0,0.0353553406894207,0.260491460561752,1.41421353816986,0.343413174152374,1.41421353816986,12.4033708572388,-0.219208955764771,82.3300018310547,0.0460565350949764,0.300349175930023,1.0,0.0264359842985868,0.6910440325737
+InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,8.10000038146973,0.0,0.0,-0.0211227033287287,5.0,0.0,1.0,13.3289251327515,4.76033067703247,9.16273975372314,3.11111116409302,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0583857260644436,1.0,11.4944448471069,-0.0322740711271763,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,0.353553384542465,0.0,0.112854935228825,0.0,0.0,0.0,7.50613260269165,1.63265311717987,0.0,5.33333349227905,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.407212108373642,0.0,12.0081768035889,-0.154796242713928,0.0,0.0,0.0,0.0,0.0,1.56066012382507
+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%2C1-2H3,6.0,0.0,0.0,-0.00328892027027905,1.0,0.0,0.0,73.4994583129883,3.20000004768372,19.6369514465332,3.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.116667233407497,0.0,100.228935241699,-0.0204532295465469,0.0,0.0,0.0,0.0,0.0,0.288675129413605
+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%2C1H3,13.0050001144409,0.0,9.0,-0.0419346615672112,0.0,0.601001560688019,0.0,38.321475982666,4.83555555343628,34.3729400634766,1.98347103595734,0.0,0.155536323785782,6.0,13.8563365936279,0.0,0.0,0.0,0.175925925374031,15.9953508377075,0.26698899269104,0.0,19.9089260101318,-0.0760945007205009,60.1599998474121,0.0642361119389534,0.445511013269424,0.0,0.129106134176254,1.33241188526154
+InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,10.5155553817749,0.0,10.0,-2.13390758290188e-05,0.0,0.0833333358168602,0.0,25.8069496154785,4.67999982833862,21.8069496154785,2.75,0.0,0.0277777779847383,4.0,2.52506470680237,0.0,0.0,0.0,0.16666667163372,13.6529321670532,0.0506796278059483,0.0,29.4255065917969,-0.0164571460336447,0.0,0.0555555559694767,0.262891709804535,0.0,0.0907718539237976,0.910683631896973
+InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,8.0,0.0,0.0,-0.0183780789375305,0.0,0.16666667163372,0.0,8.66418361663818,3.9375,5.66418409347534,2.8125,2.0,0.0456435456871986,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.195098370313644,0.0,9.13445663452148,-0.119906604290009,20.3099994659424,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,5.0,0.0,1.0,-0.0898998230695724,0.0,0.0,0.0,2.66418385505676,4.0,1.77446901798248,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.203314870595932,0.0,6.54893827438354,-0.0672179237008095,37.2999992370605,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,9.55102062225342,0.0,2.0,-0.054858572781086,3.0,0.136082768440247,1.0,17.8274803161621,4.48148155212402,16.0210056304932,2.08333325386047,3.0,0.0592965446412563,1.0,1.0,1.0,0.0,0.0912870913743973,0.253436774015427,6.88320255279541,0.138038620352745,1.0,14.8544330596924,-0.0739396959543228,45.560001373291,0.111313574016094,0.286596477031708,1.0,0.10412809252739,0.469416111707687
+InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,10.0,0.0,0.0,-0.145895257592201,0.0,0.16666667163372,1.0,13.1006908416748,4.76033067703247,11.8469696044922,4.48000001907349,0.0,0.025000000372529,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.157858401536942,2.37841415405273,14.1233472824097,-0.0916610360145569,102.690002441406,0.0,0.0,1.0,0.0,0.879652798175812
+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%29,9.2421875,0.0,0.0,-0.0481136068701744,6.0,0.191638320684433,0.0,23.1880264282227,3.53875231742859,16.3570995330811,1.546875,6.0,0.0940491408109665,0.0,2.80396580696106,3.0,0.0,0.0430331490933895,0.37359693646431,8.9062271118164,0.229221642017365,1.0,15.4399518966675,-0.166599407792091,53.7000007629395,0.219020053744316,0.648104131221771,1.0,0.315344512462616,0.894173979759216
+InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.125,0.0,6.0,-0.0010634494246915,0.0,0.0,,11.2358455657959,2.51999998092651,4.11792278289795,1.79999995231628,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.0410009883344173,0.0,16.0727424621582,-0.0123502882197499,26.0200004577637,0.0277777779847383,0.16666667163372,,0.0475345477461815,0.577350258827209
+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%2C1-3H3,22.6800003051758,0.0,15.0,0.134300261735916,1.0,0.224513411521912,0.0,42.2176513671875,12.0,44.1624603271484,6.76000022888184,3.0,0.0932265371084213,4.0,6.53404712677002,0.0,0.0,0.0,0.287457466125488,29.4478054046631,0.246040821075439,0.0,29.1344566345215,-0.140002518892288,12.4700002670288,0.0919278040528297,0.22488921880722,1.0,0.0573041327297688,1.35956633090973
+InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,10.0833330154419,0.0,5.0,0.0082709826529026,0.0,0.333333343267441,0.0,17.989107131958,4.296875,12.8229207992554,2.77777767181396,0.0,0.0276371147483587,2.0,1.31037068367004,0.0,0.0,0.0,0.0833333358168602,7.06555128097534,0.253664493560791,0.0,15.4578638076782,-0.106612525880337,71.4400024414062,0.0277777779847383,0.096225045621395,0.0,0.0263114888221025,1.0
+InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.0,0.0,1.0,-0.00116690469440073,0.0,0.0,0.0,2.49827718734741,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0985980704426765,0.0,6.13445711135864,-0.054764349013567,44.0800018310547,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,7.11111116409302,0.0,0.0,-0.0169413592666388,4.0,0.117851130664349,1.0,11.3289251327515,3.23966932296753,6.16246128082275,1.70414197444916,4.0,0.0577350258827209,0.0,0.0,1.0,0.0,0.0,0.0833333358168602,2.14913988113403,0.0560911558568478,1.0,10.4944448471069,-0.0289624854922295,32.6699981689453,0.0645497217774391,0.142258897423744,1.0,0.0934172347187996,0.402368932962418
+InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,5.0,0.0,2.0,0.0135728493332863,0.0,0.0,0.0,2.33209204673767,4.0,1.33209192752838,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.138594746589661,0.0,5.77446889877319,-0.0584019608795643,17.0699996948242,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,15.8790168762207,0.0,5.0,-0.0286766160279512,2.0,0.330933094024658,0.0,35.0462913513184,7.51300716400146,35.5445671081543,3.50459718704224,4.0,0.126998826861382,1.0,5.45069169998169,3.0,0.0,0.0456435456871986,0.283505767583847,13.6788063049316,0.397951990365982,1.88988161087036,23.5744094848633,-0.272665917873383,,0.102765679359436,0.469534516334534,1.0,0.146612524986267,0.946699976921082
+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%2C1-2H3,14.4099721908569,0.0,6.0,0.0686743706464767,0.0,0.0833333358168602,0.0,23.4705638885498,7.55555534362793,24.8352375030518,4.89795923233032,3.0,0.0288675129413605,2.0,0.333333343267441,0.0,0.333333343267441,0.117851130664349,0.20412415266037,7.41553068161011,0.261262387037277,0.63245552778244,25.2077178955078,-0.186852395534515,,0.108178533613682,0.117851130664349,2.0,0.04837891086936,0.945705771446228
+InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,9.0,0.0,0.0,-0.0157875139266253,0.0,0.16666667163372,1.0,12.0867547988892,4.83950614929199,10.5847434997559,3.55555558204651,2.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.266876935958862,1.0,13.1309461593628,-0.13503660261631,76.75,0.0,0.0,1.0,0.0,0.5
+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,15.3900003433228,0.288675129413605,10.0,0.012772997841239,0.0,0.38490018248558,0.0,47.5173721313477,6.18549346923828,55.3243217468262,3.98615908622742,0.0,0.326477825641632,4.0,3.34162521362305,1.0,0.0,0.0,0.16666667163372,15.6241292953491,0.181655734777451,0.0,57.5637664794922,-0.0869998782873154,0.0,0.0555555559694767,0.262891709804535,0.0,0.095069095492363,2.37293410301208
+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%29,15.3900003433228,0.0,0.0,0.321773022413254,1.0,0.0,2.0,28.5945777893066,7.13580226898193,25.8980331420898,5.11999988555908,7.0,0.0,0.0,1.19055080413818,0.0,0.25,0.0,0.136082768440247,7.64750289916992,0.753251075744629,0.872871577739716,23.5378284454346,-0.441086739301682,,0.0500000007450581,0.368390560150146,2.0,0.0781284347176552,1.56294882297516
+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%2C1-2H3,15.0588235855103,0.20412415266037,0.0,-0.00520477490499616,5.0,0.348461717367172,1.0,31.0499267578125,6.80529308319092,24.6576347351074,5.01760005950928,2.0,0.0722591653466225,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.67068290710449,0.340674638748169,1.0,26.9456043243408,-0.202354148030281,84.4199981689453,0.0277777779847383,0.125,1.0,0.0518641658127308,1.77216470241547
+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%29,23.6586894989014,0.577350258827209,12.0,0.0686078891158104,0.0,1.18675184249878,1.0,68.0492248535156,8.859375,68.7629470825195,5.25777769088745,0.0,0.331916570663452,6.0,10.5928373336792,0.0,0.0,0.0,0.184249803423882,16.8899765014648,0.590812921524048,0.0,47.3967666625977,-0.255143344402313,166.960006713867,0.0666533038020134,0.438664078712463,0.0,0.149838209152222,4.23710632324219
+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%2C1-6H3,33.8842163085938,0.0,0.0,0.258515596389771,17.0,0.862055361270905,0.0,97.4848098754883,14.6319446563721,100.837020874023,6.43681001663208,5.0,0.339695811271667,7.0,28.4149227142334,6.0,0.0,0.0279508493840694,0.492096543312073,35.1200637817383,1.58534979820251,0.333333343267441,51.6901969909668,-0.862387001514435,0.0,0.233735054731369,1.11555051803589,1.0,0.488013982772827,2.90588569641113
+InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,9.55102062225342,0.0,7.0,-0.031903263181448,0.0,0.259679704904556,0.0,21.5192813873291,4.02216053009033,18.100040435791,1.91999995708466,0.0,0.0438259430229664,1.0,2.38110160827637,0.0,0.0,0.0,0.151374712586403,8.30252838134766,0.142294719815254,0.333333343267441,15.2689142227173,-0.0293789822608232,58.7099990844727,0.0455728359520435,0.24254684150219,0.0,0.0585863515734673,0.772165536880493
+InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,14.0625,0.0,0.0,-0.0859729424118996,1.0,0.420386165380478,2.0,29.5089302062988,6.07438039779663,29.5326690673828,3.02972650527954,1.0,0.139883130788803,0.0,2.38110160827637,2.0,0.908560276031494,0.0527046285569668,0.207336157560349,1.31037068367004,0.419948488473892,3.39886260032654,20.4833354949951,-0.250089645385742,100.230003356934,0.102627165615559,0.325655966997147,3.0,0.118362203240395,1.14675068855286
+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%29,13.0050001144409,0.0,9.0,0.000485346652567387,0.0,0.323801517486572,1.0,30.9928302764893,5.17479181289673,27.3249225616455,2.40000009536743,0.0,0.0919627845287323,5.0,8.90736103057861,0.0,0.0,0.03125,0.396968424320221,17.4995098114014,0.255344897508621,0.0,19.9089260101318,-0.113865196704865,49.6599998474121,0.136760577559471,0.71921294927597,0.0,0.194826200604439,1.34915363788605
+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%29,19.3263893127441,0.16666667163372,12.0,0.00239838822744787,0.0,0.622008442878723,2.0,44.6648025512695,8.39273357391357,39.6570434570312,5.5,0.0,0.166171491146088,4.0,3.07406187057495,0.0,0.0,0.0,0.16666667163372,14.4929752349854,0.417150765657425,0.0,32.9456062316895,-0.197988972067833,107.699996948242,0.0555555559694767,0.201184466481209,0.0,0.0730179771780968,2.42410349845886
+InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,18.0,0.0,0.0,-0.0256960652768612,12.0,0.0,1.0,16.9965553283691,15.0588235855103,14.6644620895386,15.0,13.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0618683211505413,1.0,19.4944458007812,-0.0366798937320709,32.6699981689453,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,9.0,0.0,0.0,-0.0194794684648514,0.0,0.16666667163372,1.0,11.7955665588379,4.83950614929199,10.0438623428345,3.55555558204651,2.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.255220711231232,1.0,12.4033708572388,-0.131692856550217,96.9800033569336,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,5.14285707473755,0.0,5.0,-1.5397899915115e-05,0.0,0.0,,5.0,2.34375,1.0,1.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.00145821506157517,0.0,7.0,-0.000488055811729282,0.0,0.0320750139653683,0.102062076330185,,0.0320750139653683,0.288675129413605
+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%2C1-4H3,22.2908096313477,0.16666667163372,3.0,0.0978848561644554,3.0,1.18995404243469,0.0,57.9655265808105,9.46745586395264,56.3021469116211,5.51770114898682,5.0,0.350518107414246,0.0,7.17539262771606,2.0,0.0,0.0,0.0,14.7560434341431,0.870891332626343,0.0,31.0068016052246,-0.450433939695358,93.1399993896484,0.0,0.0,1.0,0.0,2.53575944900513
+InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,5.0,,0.0,0.00920144189149141,0.0,,1.0,2.33209204673767,2.25,0.0,4.0,0.0,,0.0,0.0,0.0,0.0,,,0.0,0.125866964459419,1.0,6.49444532394409,-0.0210136231034994,29.4300003051758,,,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%29,17.0526313781738,0.0,5.0,0.125722497701645,3.0,0.0833333358168602,0.0,28.8810997009277,9.83364868164062,30.6373195648193,6.81656789779663,7.0,0.0372678004205227,2.0,0.685006737709045,0.0,0.0,0.0,0.0833333358168602,10.6466913223267,0.373131155967712,0.0,36.3344345092773,-0.168569728732109,40.5400009155273,0.0277777779847383,0.107038088142872,1.0,0.0320644564926624,0.945705771446228
+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%29,12.4567470550537,0.0,4.0,-0.151890367269516,0.0,0.25,2.0,29.4144744873047,5.55765581130981,25.2457790374756,3.02972650527954,0.0,0.0656435489654541,0.0,2.67269611358643,0.0,0.0,0.0684653222560883,0.287457466125488,5.61932992935181,0.232532426714897,1.5,25.1166439056396,-0.187744572758675,106.389999389648,0.137453347444534,0.397697448730469,1.0,0.165573254227638,1.00886201858521
+InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,5.14285707473755,0.0,0.0,-0.0210218951106071,0.0,0.16666667163372,0.0,10.1755409240723,1.85185182094574,0.0,0.959999978542328,2.0,0.122474484145641,0.0,0.0,1.0,0.0,0.0645497217774391,0.235702261328697,1.0,0.166126951575279,0.5,13.847728729248,-0.149864181876183,56.6199989318848,0.151152268052101,0.117851130664349,1.0,0.0866025388240814,0.471404522657394
+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%29,11.484375,0.0,8.0,-0.0879223123192787,0.0,0.136082768440247,1.0,23.1587371826172,5.36507940292358,18.9928302764893,2.76543211936951,0.0,0.0410666055977345,1.0,3.14734530448914,0.0,0.0,0.0,0.151374712586403,11.1401453018188,0.27905410528183,0.0,16.9089260101318,-0.258491635322571,41.8199996948242,0.0518340393900871,0.251375645399094,0.0,0.0675251036882401,0.75809121131897
+InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.69421482086182,0.0,6.0,-0.0559304244816303,0.0,0.0833333358168602,0.0,12.9925518035889,2.55999994277954,7.77074480056763,1.24099719524384,1.0,0.0138888889923692,3.0,1.65096366405487,0.0,0.0,0.0294627826660872,0.234708055853844,6.89817905426025,0.358482718467712,0.0,12.3234071731567,-0.242228090763092,0.0,0.0580769516527653,0.330230087041855,0.0,0.058547168970108,0.622008442878723
+InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.14285707473755,0.0,6.0,-0.000310150673612952,0.0,0.0,,8.90347480773926,2.34375,2.95173740386963,1.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0253398139029741,0.0,14.7127532958984,-0.00822960771620274,0.0,0.0320750139653683,0.102062076330185,,0.0363696478307247,0.288675129413605
+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%29,16.3718814849854,0.0,0.0,0.00632217526435852,1.0,0.117851130664349,0.0,36.5402870178223,8.44444465637207,36.0811233520508,5.731529712677,4.0,0.0240562614053488,0.0,2.12515473365784,4.0,0.0,0.246399641036987,0.367851138114929,5.34212827682495,0.400347799062729,0.0,41.2631645202637,-0.288302630186081,220.399993896484,0.284187465906143,0.308222562074661,0.0,0.277662605047226,1.21886551380157
+InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,10.0,0.0,0.0,0.0223692487925291,2.0,0.235702261328697,0.0,12.6070861816406,5.76000022888184,10.4474334716797,5.53086423873901,3.0,0.0215165745466948,0.0,1.0,1.0,0.0,0.0,0.0,2.40685200691223,0.267620921134949,0.0,18.036678314209,-0.100243918597698,88.620002746582,0.0,0.0,0.0,0.0,0.569035589694977
+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%29,21.043478012085,0.380900830030441,6.0,-0.109405919909477,2.0,0.348461717367172,0.0,57.0192337036133,9.474609375,61.1504821777344,8.08080768585205,2.0,0.0830857455730438,1.0,0.47247040271759,2.0,0.0,0.0,0.102062076330185,4.20838594436646,0.473808616399765,0.0,50.4915390014648,-0.322112530469894,140.210006713867,0.0320750139653683,0.0510310381650925,0.0,0.0278125647455454,2.93808770179749
+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%29,20.7270412445068,0.0,5.0,-0.06329395622015,4.0,0.117851130664349,1.0,37.1250495910645,11.1111106872559,31.1003189086914,6.84297513961792,10.0,0.025000000372529,2.0,1.20342600345612,1.0,0.090909093618393,0.0322748608887196,0.417703211307526,11.4403142929077,0.561092436313629,1.4633172750473,29.3488788604736,-0.313222765922546,72.3600006103516,0.176365107297897,0.490369111299515,2.0,0.154757931828499,1.21886551380157
+InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,11.484375,0.0,0.0,0.335050463676453,0.0,0.117851130664349,0.0,31.5990962982178,5.91499996185303,27.5719432830811,3.5,8.0,0.167705103754997,0.0,0.0,0.0,0.333333343267441,0.0,0.20412415266037,2.74635624885559,0.516918659210205,0.0,29.5244197845459,-0.282930165529251,82.3300018310547,0.0912870913743973,0.131094351410866,2.0,0.0787234753370285,0.606493055820465
+InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,5.0,0.0,1.0,-7.99172357801581e-06,0.0,0.0,0.0,2.0,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.00146101729478687,0.0,5.0,-0.000482969044242054,0.0,0.0,0.0,0.0,0.0,0.40824830532074
+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%2C1-3H3,17.8111991882324,0.288675129413605,1.0,-0.0446508452296257,3.0,2.18678307533264,0.0,55.6848983764648,6.06374979019165,53.1272735595703,2.80612254142761,4.0,0.706518411636353,0.0,5.68821859359741,3.0,0.0,0.127240225672722,0.383276641368866,9.94646644592285,0.828177630901337,0.0,28.0068016052246,-0.375443369150162,96.3000030517578,0.225366085767746,0.594116032123566,1.0,0.301487296819687,2.87230467796326
+InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,8.10000038146973,0.0,3.0,0.000671955232974142,0.0,0.333333343267441,0.0,13.498556137085,2.93877553939819,6.33237028121948,1.75,0.0,0.131445854902267,4.0,3.30192732810974,0.0,0.0,0.0,0.0555555559694767,5.65685415267944,0.0189050417393446,0.0,10.3599882125854,-0.00777870789170265,26.0200004577637,0.020833333954215,0.222222223877907,0.0,0.0745281279087067,0.942809045314789
+InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,6.0,0.0,0.0,-0.0115832202136517,0.0,0.0,0.0,3.33209204673767,3.20000004768372,2.33209204673767,5.33333349227905,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.249892115592957,0.0,7.54893827438354,-0.149724051356316,26.2999992370605,0.0,0.0,0.0,0.0,0.40824830532074
+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%29,13.0,0.0,0.0,0.63241720199585,0.0,0.0,0.0,15.3207960128784,6.45333337783813,18.9851036071777,8.33333301544189,3.0,0.0,0.0,0.75,0.0,0.0,0.0,0.0,4.32674884796143,0.722767889499664,0.0,18.0068016052246,-0.352232396602631,115.139999389648,0.0,0.0,1.0,0.0,1.42886900901794
+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%29,10.1730108261108,0.0,0.0,-0.0502743944525719,5.0,0.275377541780472,0.0,26.5203971862793,3.78559994697571,19.3570995330811,1.6457142829895,5.0,0.139915004372597,0.0,4.32963848114014,4.0,0.0,0.0430331490933895,0.348110347986221,9.28120708465576,0.229020684957504,1.0,16.4399528503418,-0.166849657893181,53.7000007629395,0.20159113407135,0.713029801845551,1.0,0.365496009588242,1.09929239749908
+InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,10.0,0.353553384542465,0.0,0.0863198786973953,0.0,0.0,1.0,12.530517578125,4.0,13.9435024261475,5.53086423873901,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.343220502138138,1.0,16.0005779266357,-0.170959129929543,32.6699981689453,0.0,0.0,1.0,0.0,1.76478433609009
+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%29,11.0,0.0,0.0,0.0491924658417702,2.0,0.0,1.0,10.8821125030518,5.625,10.9928302764893,7.90123462677002,2.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0,2.82842707633972,0.359595775604248,1.0,14.0433835983276,-0.144698187708855,73.129997253418,0.0,0.0,1.0,0.0,1.10517168045044
+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%29,19.0476188659668,0.353553384542465,0.0,0.115501619875431,4.0,0.0,1.0,25.7217102050781,9.20918369293213,25.2930908203125,9.58579921722412,7.0,0.0,0.0,0.598408460617065,0.0,0.0,0.0559016987681389,0.16666667163372,5.5662636756897,0.617892742156982,1.21644043922424,28.4405288696289,-0.349193751811981,107.589996337891,0.0645284727215767,0.165963649749756,1.0,0.0581285208463669,2.66583180427551
+InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,8.10000038146973,0.0,6.0,-0.0263081453740597,0.0,0.272165536880493,,31.2385787963867,2.93877553939819,36.3255653381348,1.75,0.0,0.0731925070285797,4.0,3.53277564048767,0.0,0.0,0.0,0.0555555559694767,5.11154460906982,0.150273352861404,0.0,33.9127311706543,-0.0175785459578037,20.2299995422363,0.020833333954215,0.222222223877907,,0.0801852867007256,0.952529728412628
+InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,3.20000004768372,0.0,0.0,-0.0431030578911304,1.0,0.0,0.0,1.33209192752838,1.0,0.0,0.444444447755814,2.0,0.0,0.0,0.0,0.0,0.0,0.0416666679084301,0.0,1.41421353816986,0.279180258512497,0.0,6.54893827438354,-0.147235631942749,26.2999992370605,0.0,0.0,0.0,0.0,0.288675129413605
+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%29,10.1730108261108,0.0,5.0,-0.041881013661623,1.0,0.358304977416992,0.0,25.8280372619629,3.78559994697571,18.1909141540527,1.6457142829895,1.0,0.1385707706213,2.0,7.24288654327393,3.0,0.0,0.0416666679084301,0.361111104488373,10.8201303482056,0.128570348024368,0.0,16.079963684082,-0.0837952494621277,,0.160207107663155,0.667927622795105,0.0,0.256880134344101,1.07690334320068
+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%29,13.9591836929321,0.16666667163372,7.0,0.0194474253803492,0.0,0.836019217967987,1.0,35.7095947265625,5.080078125,23.8272018432617,2.49215793609619,0.0,0.284488052129745,5.0,4.84204006195068,0.0,0.0,0.0279508493840694,0.451723903417587,11.6942844390869,0.263081818819046,0.0,21.6289024353027,-0.12129382789135,77.5400009155273,0.14139948785305,0.84148120880127,0.0,0.20923838019371,2.02133393287659
+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%2C1-2H3,19.3222351074219,0.321975260972977,5.0,0.0700110420584679,6.0,1.78144609928131,0.0,64.8661346435547,6.25,60.4200325012207,2.48601984977722,6.0,1.0276038646698,0.0,6.86643552780151,4.0,0.0,0.0721687823534012,0.42502373456955,20.1967220306396,0.522666752338409,0.0,29.8723449707031,-0.116196513175964,94.8300018310547,0.33823236823082,1.11664521694183,0.0,0.772049725055695,3.17036509513855
+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%29,13.9591836929321,0.0,7.0,-0.0291728228330612,1.0,0.414266437292099,0.0,41.4958534240723,5.78000020980835,32.5471611022949,2.88000011444092,1.0,0.107262946665287,2.0,6.07259321212769,0.0,0.0,0.102062076330185,0.274971663951874,11.3806419372559,0.281095534563065,0.400000005960464,28.5311241149902,-0.155013367533684,118.680000305176,0.148484319448471,0.544827580451965,0.0,0.181132480502129,1.3717850446701
+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%2C7-10H2,17.4156379699707,0.0,7.0,0.108117580413818,1.0,0.441638320684433,0.0,50.8839721679688,7.70914125442505,43.5204277038574,3.75887584686279,5.0,0.11977531015873,2.0,6.07259321212769,0.0,0.142857149243355,0.102062076330185,0.377033710479736,16.6691360473633,0.477977275848389,1.06365919113159,33.89111328125,-0.262556284666061,112.309997558594,0.182595908641815,0.580272614955902,1.0,0.181140303611755,1.43883216381073
+InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,5.0,0.0,0.0,0.049066536128521,0.0,0.0,0.0,3.10693192481995,2.25,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.25019508600235,0.0,6.90892601013184,-0.089219331741333,63.3199996948242,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,8.10000038146973,0.0,0.0,0.0779091194272041,0.0,0.350732952356339,0.0,14.62965965271,2.93877553939819,9.60148525238037,1.55017304420471,0.0,0.0884900167584419,2.0,0.5,0.0,0.5,0.0288675129413605,0.248005643486977,1.41421353816986,0.240893259644508,0.81649661064148,12.6289024353027,-0.136895745992661,63.6399993896484,0.0706449747085571,0.318447262048721,0.0,0.0652283281087875,0.897568464279175
+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,13.4399995803833,0.716506361961365,0.0,-0.516125321388245,2.0,5.76606512069702,0.0,277.422973632812,2.22222232818604,257.476348876953,0.473372787237167,0.0,7.32742929458618,0.0,0.0,1.0,0.0,0.937809228897095,3.41489005088806,0.0,0.537679433822632,0.0,105.840286254883,0.0640422403812408,0.0,3.85983943939209,10.5035638809204,0.0,12.4850835800171,4.779700756073
+InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,5.0,0.0,0.0,-0.0309791192412376,0.0,0.0,1.0,2.66418385505676,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0653609186410904,1.0,6.49444532394409,-0.041026946157217,32.6699981689453,0.0,0.0,1.0,0.0,0.40824830532074
+InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,11.0,0.096225045621395,0.0,-0.39861935377121,0.0,1.28867518901825,0.0,21.9867744445801,3.59999990463257,12.0,1.9753086566925,0.0,0.508888065814972,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.330312192440033,0.0,18.504846572876,-0.364858984947205,36.5999984741211,0.0,0.0,3.0,0.0,1.46225047111511
+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%29,11.0769233703613,0.0,0.0,-0.118189662694931,1.0,0.20412415266037,2.0,17.2950038909912,5.02422142028809,16.5437164306641,3.32409977912903,1.0,0.0382757559418678,0.0,2.38110160827637,2.0,0.0,0.0589255653321743,0.151374712586403,1.31037068367004,0.41605669260025,1.59054148197174,15.9343976974487,-0.17573007941246,17.0699996948242,0.0558150969445705,0.243120849132538,1.0,0.0539997443556786,1.04433107376099
+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%2C1-2H3,35.3107643127441,0.321975260972977,10.0,0.226067692041397,9.0,1.86477935314178,0.0,97.0793228149414,14.6319446563721,96.721534729004,6.95155715942383,13.0,1.06487166881561,2.0,8.10690975189209,4.0,0.0,0.0721687823534012,0.508357048034668,31.6506214141846,0.882859885692596,0.0,64.4323120117188,-0.334104150533676,104.139999389648,0.366010159254074,1.22368335723877,1.0,0.80411422252655,3.996497631073
+InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,12.0714282989502,0.0,4.0,-0.168950691819191,0.0,0.536491930484772,0.0,64.5110931396484,4.67999982833862,65.2825164794922,2.02040815353394,0.0,0.302450954914093,6.0,9.1254653930664,0.0,0.0,0.0,0.0370370373129845,5.24148273468018,0.327585756778717,0.0,45.5709915161133,-0.0217668302357197,47.5800018310547,0.015625,0.200526431202888,0.0,0.0864933356642723,1.04196584224701
+InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,11.0,0.0,0.0,0.0711429193615913,2.0,0.0,1.0,12.4358568191528,5.625,13.7676706314087,6.40000009536743,2.0,0.0,0.0,0.25,2.0,0.0,0.0,0.0,2.30940103530884,0.231049239635468,1.0,14.0433835983276,-0.0617987066507339,73.129997253418,0.0,0.0,1.0,0.0,1.0206207036972
+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%2C4-5H2,10.1730108261108,0.0,5.0,-0.00350326765328646,3.0,0.348110347986221,0.0,26.8269233703613,3.78559994697571,23.4911079406738,1.55555558204651,3.0,0.0984654203057289,4.0,6.08364343643188,1.0,0.0,0.0625,0.315235257148743,15.7143325805664,0.0636431500315666,0.0,16.9089260101318,-0.00506223505362868,34.1399993896484,0.148308381438255,0.563661098480225,0.0,0.219811335206032,1.04994332790375
+InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,12.0,0.0,0.0,3.78514705516864e-05,0.0,0.117851130664349,2.0,18.7361164093018,7.63888883590698,17.660062789917,5.32544374465942,4.0,0.0141421351581812,0.0,0.0,0.0,0.0,0.0,0.0,1.63299322128296,0.361013442277908,1.41421353816986,23.1161251068115,-0.197442963719368,85.4899978637695,0.0,0.0,1.0,0.0,0.402368932962418
+InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,6.0,0.0,0.0,-0.0234279092401266,0.0,0.0,0.0,3.49827718734741,3.20000004768372,2.49827718734741,5.33333349227905,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.251423269510269,0.0,7.90892601013184,-0.215733915567398,53.310001373291,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,3.20000004768372,0.0,0.0,-0.000477831112220883,2.0,0.0,0.0,2.33209204673767,1.0,0.0,0.639999985694885,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.174689188599586,0.0,5.77446889877319,-0.0814744234085083,12.5299997329712,0.0,0.0,0.0,0.0,0.20412415266037
+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%29,19.7530860900879,0.0,1.0,0.275999039411545,12.0,0.393634557723999,1.0,55.266788482666,9.27392292022705,53.2008895874023,5.04166650772095,6.0,0.148626267910004,3.0,8.46354866027832,3.0,0.0,0.144337564706802,0.23814482986927,17.9404563903809,0.715682983398438,0.0,43.4688911437988,-0.315330684185028,59.9199981689453,0.124648496508598,0.378629595041275,0.0,0.174257785081863,1.54731369018555
+InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,8.10000038146973,0.0,6.0,-0.00091782386880368,0.0,0.0,1.0,12.9931087493896,4.0,7.66073846817017,2.28571438789368,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.0554909333586693,0.0,12.2689142227173,0.01047417614609,61.689998626709,0.0277777779847383,0.117851130664349,0.0,0.0263114888221025,0.40824830532074
+InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,6.125,0.0,2.0,0.0549362823367119,0.0,0.0,1.0,8.9372091293335,3.11111116409302,3.83036923408508,1.79999995231628,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.147481873631477,1.0,10.2689142227173,-0.055682860314846,41.9000015258789,0.0304290316998959,0.0721687823534012,1.0,0.0136082759127021,0.20412415266037
+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%2C1H3,13.4399995803833,0.0,9.0,0.000320661813020706,2.0,0.477210491895676,0.0,41.0,5.0,36.0,1.92627823352814,2.0,0.20729698240757,3.0,14.6705207824707,0.0,0.0,0.0625,0.406472027301788,31.6515140533447,0.00472608953714371,0.0,21.0,-5.5544118367834e-05,0.0,0.181236639618874,0.912756025791168,0.0,0.351989060640335,1.36056053638458
+InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,10.0833330154419,0.0,6.0,-0.0244550108909607,0.0,0.117851130664349,2.0,17.3254795074463,4.88888883590698,11.9931087493896,2.77777767181396,0.0,0.0333333350718021,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.08992038667202,0.894427180290222,14.6289024353027,-0.021353542804718,62.0999984741211,0.0277777779847383,0.107038088142872,1.0,0.0248451996594667,0.606493055820465
+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%2C1-6H2,10.8800001144409,0.0,6.0,0.191740557551384,0.0,0.437474399805069,0.0,33.3458671569824,3.74609780311584,36.8404197692871,1.86555624008179,3.0,0.138439759612083,0.0,6.08364343643188,0.0,0.766309440135956,0.0,0.803452134132385,11.8415718078613,0.514885008335114,0.0,19.6289024353027,-0.217502370476723,43.1699981689453,0.312860637903214,1.49169266223907,3.0,0.475481152534485,1.28645730018616
+InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,10.0,0.0,1.0,-0.0329196527600288,1.0,0.0,0.0,9.32836818695068,5.76000022888184,9.66045951843262,7.0,2.0,0.0,0.0,0.5,1.0,0.0,0.0,0.0,2.70160007476807,0.273057341575623,0.0,11.5489377975464,-0.176942571997643,26.2999992370605,0.0,0.0,0.0,0.0,0.696923434734344
+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%29,16.3718814849854,0.288675129413605,0.0,0.298081129789352,4.0,0.86237245798111,1.0,39.6226654052734,6.40582704544067,36.2425765991211,4.25,0.0,0.0454271920025349,4.0,3.38654565811157,0.0,0.0,0.113077633082867,0.287457466125488,5.87101554870605,0.809455096721649,0.338061690330505,34.8117256164551,-0.431308269500732,132.679992675781,0.107108667492867,0.464041620492935,0.0,0.111772589385509,2.60760712623596
+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%2C3-4H2,12.4567470550537,0.353553384542465,2.0,-0.0228299684822559,2.0,0.36982524394989,0.0,42.1041107177734,4.34911251068115,39.1493873596191,2.48828125,2.0,0.149249538779259,0.0,4.24264049530029,2.0,0.0,0.0372678004205227,0.347716152667999,6.87156677246094,0.43500217795372,0.0,47.1749382019043,-0.228622242808342,62.6800003051758,0.184332758188248,0.615596115589142,1.0,0.278502225875854,2.35380864143372
+InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0836360454559326,0.0,3.77446913719177,-0.0332380123436451,20.2299995422363,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,19.7530860900879,0.117851130664349,2.0,0.0416607372462749,4.0,0.97556185722351,0.0,55.0207138061523,7.93499994277954,53.9104270935059,3.70408153533936,6.0,0.255121737718582,0.0,7.17539262771606,2.0,0.0,0.127240225672722,0.383276641368866,17.0301761627197,0.852550268173218,0.0,30.0068016052246,-0.433201193809509,96.3000030517578,0.225366085767746,0.594116032123566,1.0,0.301487296819687,2.11449432373047
+InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,10.5155553817749,0.0,0.0,-0.000669002300128341,10.0,0.0833333358168602,0.0,18.6647415161133,4.67999982833862,12.3323707580566,2.75,0.0,0.0277777779847383,4.0,1.89484846591949,0.0,0.0,0.0,0.16666667163372,14.0599384307861,0.0539545640349388,0.0,14.7199764251709,-0.017318457365036,52.0400009155273,0.0555555559694767,0.262891709804535,0.0,0.0598527938127518,0.910683631896973
+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%29,47.478458404541,1.15470051765442,26.0,-0.193183839321136,0.0,2.54207372665405,2.0,144.746276855469,17.8752002716064,158.181365966797,10.52734375,0.0,0.539522230625153,14.0,0.0,0.0,0.0,0.0,0.33791571855545,37.7282447814941,1.35550630092621,0.0,97.0624465942383,-0.485535621643066,426.420013427734,0.125863581895828,0.937020421028137,0.0,0.275738030672073,8.81057643890381
+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%2C21-22H2,16.84375,0.0,15.0,-0.000790099904406816,0.0,0.16666667163372,0.0,33.9971122741699,7.71349859237671,30.498556137085,4.30839014053345,0.0,0.0625,4.0,6.25644588470459,0.0,0.0,0.0,0.25,27.5189113616943,0.0644989758729935,0.0,23.079963684082,-0.0209264773875475,75.8899993896484,0.0833333358168602,0.394337564706802,0.0,0.087630569934845,1.47713649272919
+InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,5.14285707473755,0.0,1.0,-0.00680893799290061,4.0,0.0,1.0,4.99655437469482,2.34375,2.66418385505676,1.1851851940155,4.0,0.0,0.0,0.0,0.0,0.0,0.125,0.102062076330185,2.82842707633972,0.0232773516327143,0.0,8.13445663452148,0.00596684031188488,32.5900001525879,0.0559016987681389,0.102062076330185,0.0,0.025000000372529,0.20412415266037
+InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,0.0,12.0,-0.00412372127175331,0.0,0.0,0.0,19.9931087493896,5.36507940292358,12.9965543746948,3.5,0.0,0.0,4.0,1.53261888027191,0.0,0.0,0.0,0.16666667163372,12.3619976043701,0.147786676883698,0.0,16.4944458007812,-0.058946006000042,61.2700004577637,0.0555555559694767,0.284517794847488,0.0,0.054755475372076,0.98559856414795
+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%2C1H3,11.1111106872559,0.0,10.0,0.0094079002737999,0.0,0.309489458799362,0.0,28.8783874511719,4.34911251068115,22.214204788208,1.86121261119843,0.0,0.0744958817958832,2.0,7.24288654327393,0.0,0.0,0.0255155190825462,0.361111104488373,13.9315013885498,0.288147062063217,0.0,17.9089260101318,-0.134993702173233,48.3899993896484,0.107536673545837,0.651655793190002,0.0,0.147457033395767,1.00786781311035
+InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,11.484375,0.0,12.0,-0.0115553196519613,0.0,0.136082768440247,1.0,21.9936656951904,5.91499996185303,20.3254795074463,2.98224854469299,0.0,0.0333333350718021,2.0,0.5,0.0,0.0,0.0,0.20412415266037,8.07939052581787,0.0370816253125668,1.0,16.4944458007812,-0.0179251134395599,32.6699981689453,0.0641500279307365,0.117851130664349,1.0,0.0286887660622597,0.469416111707687
+InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,8.59171581268311,0.0,8.0,0.00240391958504915,0.0,0.248005643486977,0.0,18.9971122741699,3.3950617313385,12.9971113204956,1.5625,0.0,0.0689458549022675,2.0,3.96540641784668,0.0,0.0,0.0,0.136082768440247,11.106315612793,0.030766174197197,0.0,12.7199764251709,-0.00985705945640802,52.0400009155273,0.0481125228106976,0.310875236988068,0.0,0.0796118155121803,0.743570029735565
+InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,6.0,0.0,1.0,-0.00616778479889035,1.0,0.0,1.0,4.8303689956665,3.20000004768372,1.33209192752838,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0238622296601534,0.0,7.13445711135864,0.00603731954470277,32.5900001525879,0.0,0.0,0.0,0.0,0.288675129413605
+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%2C1-4H3,16.3718814849854,0.0,11.0,0.0119398981332779,0.0,0.52578341960907,0.0,31.9931087493896,7.31985712051392,25.660737991333,4.25,0.0,0.183091893792152,4.0,3.34162521362305,0.0,0.100000001490116,0.0,0.16666667163372,15.6241292953491,0.287030309438705,0.0,21.4944458007812,-0.150323867797852,23.5499992370605,0.0555555559694767,0.19245009124279,2.0,0.0526229776442051,1.52578341960907
+InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.133489936590195,0.0,3.77446913719177,-0.0432371459901333,17.0699996948242,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,5.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.546875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.165931820869446,0.0,21.9275512695312,-0.0996491611003876,0.0,0.0,0.0,0.0,0.0,2.0
+InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,12.0,0.0,0.0,-0.0127619644626975,4.0,0.0,1.0,12.6610174179077,9.09090900421143,11.6610174179077,7.43801641464233,7.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.142045959830284,1.0,14.2689142227173,-0.0646494701504707,52.9000015258789,0.0,0.0,1.0,0.0,0.20412415266037
+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%29,14.0625,0.0,4.0,0.006625821813941,1.0,0.117851130664349,0.0,20.8272018432617,7.34999990463257,19.3254795074463,5.26446294784546,1.0,0.0170103460550308,2.0,2.18224716186523,1.0,0.0,0.0,0.0833333358168602,8.42557334899902,0.240192621946335,0.0,17.8544330596924,-0.121795050799847,53.1599998474121,0.0277777779847383,0.107038088142872,0.0,0.0335307456552982,1.01474142074585
+InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,7.11111116409302,0.0,6.0,0.00376169686205685,0.0,0.16666667163372,,9.33237075805664,3.23966932296753,5.16618537902832,2.0,0.0,0.0745356008410454,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0815154314041138,0.0,9.35998821258545,-0.055240448564291,3.24000000953674,0.0320750139653683,0.0589255653321743,,0.0143443830311298,0.5
+InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,11.1111106872559,0.0,4.0,0.19925431907177,3.0,0.247193872928619,0.0,30.5377655029297,4.34911251068115,27.4274806976318,1.86121261119843,4.0,0.0625,5.0,7.27411651611328,0.0,0.0,0.0510310381650925,0.264777004718781,11.7452392578125,0.55374538898468,0.0,19.0978755950928,-0.298381477594376,48.6699981689453,0.0985360145568848,0.499433964490891,0.0,0.138155624270439,1.03025674819946
+InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,9.0,0.0,1.0,-0.10156112164259,0.0,0.16666667163372,1.0,11.4082860946655,4.83950614929199,9.32448959350586,3.55555558204651,1.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.163310885429382,1.0,11.6289024353027,-0.115903973579407,76.75,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,10.0,0.0,0.0,-0.165701419115067,0.0,0.117851130664349,1.0,14.0997619628906,5.76000022888184,12.2096767425537,3.70247936248779,2.0,0.0117851132526994,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.334340661764145,1.0,13.0433835983276,-0.266960173845291,58.9700012207031,0.0,0.0,1.0,0.0,0.402368932962418
+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%29,14.4099721908569,0.0,1.0,0.211335301399231,4.0,0.25,1.0,29.4052143096924,6.43787002563477,28.7197265625,3.99583768844604,0.0,0.0239986199885607,4.0,3.08133912086487,0.0,0.0,0.113077633082867,0.287457466125488,5.67444372177124,0.411807656288147,0.458566069602966,27.89111328125,-0.187900200486183,,0.111281804740429,0.474854648113251,0.0,0.113859154284,1.44570577144623
+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%29,22.6800003051758,0.0,8.0,-0.0242920722812414,4.0,0.625762522220612,1.0,59.1099891662598,9.87128162384033,62.662036895752,5.38903045654297,2.0,0.151590794324875,6.0,16.7636432647705,2.0,0.0,0.0,0.202978551387787,17.8811626434326,0.726965606212616,0.0,40.719554901123,-0.352679580450058,116.419998168945,0.0709505453705788,0.422605067491531,0.0,0.132178902626038,2.27563285827637
+InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,9.0,0.0,0.0,0.0158358979970217,1.0,0.0,1.0,10.6565818786621,4.83950614929199,7.93730115890503,4.5,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.253093600273132,1.0,12.0433835983276,-0.0632299184799194,73.129997253418,0.0,0.0,1.0,0.0,0.577350258827209
+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%29,11.1111106872559,0.0,7.0,0.0310797151178122,0.0,0.393802672624588,0.0,29.8803844451904,4.03292179107666,22.0494575500488,1.76454293727875,0.0,0.104772321879864,3.0,6.63197565078735,0.0,0.0,0.0279508493840694,0.381648242473602,6.98857831954956,0.300049245357513,0.877205312252045,17.7999401092529,-0.193178653717041,64.9000015258789,0.107306219637394,0.715386986732483,1.0,0.158119574189186,1.29174244403839
+InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,9.0,0.125,0.0,-0.313291847705841,0.0,0.0,0.0,47.9086036682129,3.92000007629395,81.4804611206055,2.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.238225370645523,0.0,97.0651168823242,-0.0544596798717976,40.4599990844727,0.0,0.0,0.0,0.0,0.70710676908493
+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%2C7-10H2,19.7530860900879,0.0,7.0,0.124416038393974,1.0,0.441638320684433,0.0,52.4374351501465,9.27392292022705,48.5167007446289,4.646399974823,5.0,0.11977531015873,2.0,6.07259321212769,0.0,0.142857149243355,0.102062076330185,0.274971663951874,16.6691360473633,0.480923444032669,1.06365919113159,35.6655807495117,-0.236131325364113,143.539993286133,0.136952355504036,0.521347045898438,1.0,0.158318534493446,1.43883216381073
+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%29,10.5155553817749,0.0,0.0,0.292658805847168,3.0,0.25,0.0,21.0640640258789,4.24489784240723,17.7090358734131,2.34319519996643,0.0,0.0226729940623045,2.0,2.52506470680237,1.0,0.0,0.0634834766387939,0.321975260972977,3.69772696495056,0.493952929973602,0.365148365497589,18.5378284454346,-0.286350935697556,,0.0643191561102867,0.435857951641083,0.0,0.060931321233511,1.12200844287872
+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%29,12.4567470550537,0.0,0.0,0.205719798803329,3.0,0.284517794847488,2.0,23.1751518249512,5.55765581130981,17.0448513031006,3.25,2.0,0.0229262411594391,2.0,0.825481832027435,0.0,0.16666667163372,0.0840206891298294,0.352559179067612,5.47991371154785,0.509424567222595,1.33748066425323,20.5378284454346,-0.263898819684982,107.150001525879,0.0795777291059494,0.385379761457443,1.0,0.0529007539153099,1.10649311542511
+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%2C2-5H3,25.2622222900391,0.117851130664349,4.0,0.22231836616993,2.0,1.00134527683258,0.0,63.2976188659668,11.0394811630249,67.9626083374023,6.49108362197876,4.0,0.29123842716217,0.0,8.32371044158936,2.0,0.0,0.0,0.0,15.4479932785034,1.06188428401947,0.0,34.7812728881836,-0.586754024028778,,0.0,0.0,1.0,0.0,2.7260901927948
+InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,0.0,1.0,-0.00327045749872923,0.0,0.0,0.0,1.16618525981903,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.097551591694355,0.0,4.35998821258545,-0.0246754568070173,23.7900009155273,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,5.0,0.0,2.0,-0.000162440846906975,0.0,0.0,0.0,3.95173740386963,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.025400809943676,0.0,12.7127532958984,-0.0081307040527463,0.0,0.0,0.0,0.0,0.0,0.40824830532074
+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%29,10.5155553817749,0.0,0.0,0.132507562637329,4.0,0.25,0.0,21.5993919372559,4.24489784240723,20.5513858795166,2.34319519996643,1.0,0.0328403674066067,2.0,2.52506470680237,1.0,0.0,0.159020692110062,0.321975260972977,5.69378614425659,0.354995012283325,0.200000002980232,23.5311241149902,-0.179683208465576,,0.159856364130974,0.435857951641083,0.0,0.137766435742378,1.12200844287872
+InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,7.11111116409302,0.0,6.0,0.0456021428108215,0.0,0.117851130664349,0.0,11.5500202178955,3.23966932296753,5.66446256637573,1.70414197444916,0.0,0.0196418557316065,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.170042678713799,0.0,10.1344566345215,-0.089079923927784,35.25,0.0277777779847383,0.142258897423744,0.0,0.027377737686038,0.402368932962418
+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%2C1-6H2,19.0476188659668,0.0,0.0,-1.50678479671478,0.0,0.25,0.0,40.4749946594238,9.90397834777832,44.124927520752,5.0,6.0,0.0670820400118828,3.0,1.5,0.0,0.75,0.0,0.0680413842201233,5.66964483261108,0.991718888282776,3.57165241241455,27.8067417144775,-0.926437079906464,169.770004272461,0.0111803403124213,0.117851130664349,3.0,0.0149999996647239,1.0
+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%29,16.3718814849854,0.0,11.0,0.0260024257004261,0.0,0.117851130664349,2.0,29.2115936279297,7.85204076766968,23.8792247772217,5.37890625,0.0,0.0152145158499479,2.0,3.53414916992188,0.0,0.0,0.0,0.151374712586403,12.8350505828857,0.322217762470245,0.0,22.6289024353027,-0.109046876430511,74.0500030517578,0.0518340393900871,0.302046418190002,0.0,0.0709469616413116,1.50754058361053
+InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,16.0,0.0,0.0,-0.0256960652768612,10.0,0.0,1.0,14.9965543746948,13.0666666030884,12.6644620895386,13.0,11.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0618683211505413,1.0,17.4944458007812,-0.0366798937320709,32.6699981689453,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,0.0,0.0,0.0248940158635378,0.0,0.0,0.0,8.71275329589844,3.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,0.0,19.4255065917969,-0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C1-3H3,14.4099721908569,0.0,2.0,-0.401315569877625,1.0,0.738833427429199,0.0,39.9813804626465,5.17479181289673,39.9677352905273,2.28435444831848,0.0,0.244888201355934,0.0,16.5081443786621,2.0,0.0,0.0,0.0925925895571709,3.63971734046936,0.534853518009186,0.0,21.8723449707031,-0.163181290030479,,0.0352668538689613,0.35532808303833,0.0,0.113163016736507,1.69714093208313
+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,13.9591836929321,0.0,10.0,-0.101228602230549,0.0,0.656827688217163,0.0,44.0879402160645,5.080078125,43.3010635375977,2.08601188659668,0.0,0.135983243584633,7.0,17.2629127502441,0.0,0.0,0.0,0.16573129594326,14.0497217178345,0.436901986598969,0.0,22.8723449707031,-0.0839909091591835,94.8300018310547,0.0614449754357338,0.453905135393143,0.0,0.116451077163219,1.54314255714417
+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%29,10.1730108261108,0.0,7.0,-0.0541943870484829,0.0,0.393802672624588,0.0,26.9942226409912,3.78559994697571,19.5232849121094,1.55555558204651,0.0,0.113039240241051,2.0,5.29611921310425,0.0,0.0,0.0279508493840694,0.39694020152092,9.65257549285889,0.212104231119156,0.63245552778244,16.4399528503418,-0.165794491767883,52.0099983215332,0.114389039576054,0.666987478733063,1.0,0.155846387147903,1.00306725502014
+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%2C1-3H3,17.3553714752197,0.0,8.0,0.0527611821889877,0.0,0.0833333358168602,0.0,29.1874694824219,9.20918369293213,25.8277587890625,5.9504132270813,3.0,0.0288675129413605,3.0,0.793700516223907,0.0,0.333333343267441,0.0,0.185395404696465,11.0710687637329,0.400459736585617,0.63245552778244,22.8544330596924,-0.269580870866776,,0.0526229776442051,0.176776692271233,2.0,0.0420931950211525,1.14982986450195
+InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,12.4567470550537,0.0,10.0,-0.0354336723685265,0.0,0.248005643486977,0.0,43.5173721313477,5.10416650772095,51.0394058227539,2.83111119270325,0.0,0.115324452519417,6.0,5.8963303565979,0.0,0.0,0.0,0.136082768440247,14.9440269470215,0.103662103414536,0.0,46.8510131835938,-0.0264039076864719,0.0,0.0481125228106976,0.350732952356339,0.0,0.133165210485458,1.32092034816742
+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%2C1-2H3,19.7530860900879,0.117851130664349,2.0,0.0275149717926979,4.0,0.97556185722351,0.0,55.0207138061523,7.93499994277954,53.9104270935059,3.70408153533936,6.0,0.329530596733093,0.0,7.17539262771606,3.0,0.0,0.127240225672722,0.383276641368866,17.0301761627197,0.842974901199341,0.0,30.0068016052246,-0.427885949611664,96.3000030517578,0.225366085767746,0.594116032123566,1.0,0.301487296819687,2.11449432373047
+InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,6.125,0.0,2.0,-0.0205103885382414,1.0,0.0,1.0,8.16273975372314,3.11111116409302,3.83036923408508,1.79999995231628,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0660639554262161,1.0,9.49444484710693,-0.0370451211929321,32.6699981689453,0.0527046285569668,0.0721687823534012,1.0,0.0235702265053988,0.20412415266037
+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%2C1-3H3,17.3553714752197,0.20412415266037,10.0,0.163060948252678,0.0,0.576132595539093,0.0,38.7770576477051,7.51300716400146,28.2801055908203,4.73338222503662,0.0,0.103465132415295,4.0,2.45254445075989,0.0,0.0,0.0,0.16666667163372,14.4015293121338,0.454747587442398,0.0,31.0361614227295,-0.245654344558716,35.5299987792969,0.0555555559694767,0.23848395049572,0.0,0.0706150457262993,2.08073353767395
+InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,8.10000038146973,0.0,2.0,0.0307378731667995,0.0,0.117851130664349,0.0,12.8823909759521,4.0,8.49511051177979,2.28571438789368,0.0,0.0170103460550308,1.0,1.0,0.0,0.0,0.0,0.102062076330185,4.29827976226807,0.230345711112022,0.0,11.8544330596924,-0.109142914414406,68.0100021362305,0.0248451996594667,0.0589255653321743,0.0,0.0124225998297334,0.402368932962418
+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%2B1,41.1694107055664,0.577350258827209,25.0,0.011536018922925,0.0,1.36602544784546,0.0,95.3260955810547,18.5562133789062,93.827537536621,11.2753019332886,4.0,0.408600777387619,8.0,9.47722816467285,0.0,0.300000011920929,0.0,0.416666656732559,47.9925193786621,0.712259769439697,0.0,67.9822845458984,-0.432945042848587,134.990005493164,0.138888895511627,0.489859610795975,2.0,0.173610210418701,5.20675182342529
+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%2C1-2H3,20.7270412445068,0.262188702821732,2.0,-0.00929171871393919,4.0,1.089315533638,0.0,60.3490829467773,7.78799343109131,57.0169906616211,3.6800000667572,6.0,0.372563749551773,0.0,7.17539262771606,3.0,0.0,0.127240225672722,0.498593986034393,17.0301761627197,0.901853799819946,0.0,31.781270980835,-0.393336892127991,110.129997253418,0.277311682701111,0.846446871757507,0.0,0.393492609262466,2.73552751541138
+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%29,28.0193901062012,0.866025388240814,16.0,0.112716481089592,0.0,1.54825413227081,1.0,86.2154388427734,10.2849998474121,97.7815780639648,6.02770090103149,0.0,0.36704757809639,6.0,13.0609722137451,0.0,0.0,0.0,0.25,25.0386791229248,0.790047883987427,0.0,61.8479270935059,-0.361113160848618,229.710006713867,0.0902777761220932,0.534966230392456,0.0,0.179156795144081,5.5665111541748
+InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,5.76000022888184,0.0,5.0,0.000579445681069046,1.0,0.0833333358168602,0.0,9.66418361663818,2.31952667236328,5.66418409347534,1.27999997138977,1.0,0.0277777779847383,1.0,1.0,1.0,0.0,0.0,0.268728733062744,6.08555364608765,0.17878982424736,0.0,9.77446937561035,-0.0882934257388115,12.5299997329712,0.087630569934845,0.294627815485001,0.0,0.0826685503125191,0.333333343267441
+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%29,12.0714282989502,0.0,0.0,-0.39618182182312,1.0,0.0,2.0,21.7315120697021,5.77777767181396,25.4038944244385,4.3878116607666,1.0,0.0,0.0,2.38110160827637,2.0,0.0,0.0,0.0680413842201233,1.07456994056702,0.360783010721207,0.0,23.5126934051514,-0.337742358446121,,0.0180421955883503,0.164266422390938,0.0,0.0365953594446182,1.10517168045044
+InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,12.0,0.0,0.0,0.00106764759402722,4.0,0.383276641368866,0.0,47.3452606201172,5.61224508285522,41.906608581543,3.515625,2.0,0.0766553282737732,0.0,3.96540641784668,4.0,0.0,0.0,0.0,3.61440801620483,0.443036794662476,0.0,101.614059448242,-0.026647724211216,80.9199981689453,0.0,0.0,0.0,0.0,0.856304705142975
+InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,7.11111116409302,0.0,6.0,-0.00613918621093035,0.0,0.0,,10.3283681869507,3.23966932296753,4.66418409347534,2.0,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.205934926867485,0.0,10.5489377975464,-0.100861392915249,29.4599990844727,0.0277777779847383,0.142258897423744,,0.0237628296017647,0.492799282073975
+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%29,16.3718814849854,0.0833333358168602,10.0,-0.0358856171369553,0.0,0.380039840936661,0.0,38.0622100830078,7.31985712051392,38.7749366760254,3.81440448760986,0.0,0.109708048403263,3.0,1.75078201293945,0.0,0.0,0.0,0.185395404696465,13.2383785247803,0.283767193555832,0.0,29.6216793060303,-0.234181568026543,53.310001373291,0.0598527938127518,0.176031038165092,0.0,0.0614234358072281,1.50997591018677
+InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,5.0,0.0,0.0,-0.00710728205740452,0.0,0.0,0.0,5.90347480773926,2.25,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0280767232179642,0.0,12.7127532958984,-0.0164020527154207,0.0,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,11.0,0.0,0.0,-0.0211941730231047,4.0,0.0,1.0,11.3289251327515,8.10000038146973,10.3289251327515,6.40000009536743,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0583857148885727,1.0,12.4944448471069,-0.0322742648422718,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,7.0,0.0,0.0,0.228310003876686,0.0,0.0,0.0,5.54893827438354,6.0,3.66418385505676,6.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.371823161840439,0.0,9.32340717315674,-0.141223073005676,49.689998626709,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,9.09090900421143,0.0,6.0,-0.00854060240089893,0.0,0.0,,12.3286466598511,4.13265323638916,9.16246128082275,3.26530623435974,0.0,0.0,2.0,0.965489387512207,0.0,,0.0,0.0833333358168602,6.29469060897827,0.186470657587051,,12.9089260101318,-0.090660572052002,52.8199996948242,0.0277777779847383,0.142258897423744,,0.0248451996594667,0.901047587394714
+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%29,13.0,0.0,0.0,-0.127821713685989,1.0,0.232307806611061,2.0,22.8540382385254,6.45333337783813,25.4611034393311,5.33333349227905,1.0,0.077012374997139,0.0,0.965489387512207,2.0,0.0,0.0,0.0,1.5,0.34562623500824,1.41421353816986,24.1161251068115,-0.202249526977539,85.4899978637695,0.0,0.0,1.0,0.0,1.11336660385132
+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%29,11.0769233703613,0.0,6.0,-0.00526176439598203,0.0,0.0,1.0,15.3286466598511,5.671875,13.1624612808228,4.15224933624268,1.0,0.0,2.0,0.965489387512207,0.0,0.0,0.0,0.0833333358168602,6.74402570724487,0.27417328953743,0.0,14.9089260101318,-0.143512085080147,41.8199996948242,0.0277777779847383,0.117851130664349,0.0,0.0237628296017647,0.81649661064148
+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%29,17.3553714752197,0.16666667163372,5.0,-0.082136370241642,1.0,0.854316294193268,0.0,52.3503837585449,6.62993574142456,52.4821090698242,3.85484838485718,3.0,0.248749971389771,3.0,4.39421653747559,2.0,0.0,0.0,0.136082768440247,11.9949750900269,0.429036676883698,0.0,38.2983703613281,-0.248921349644661,83.0599975585938,0.0767608880996704,0.311449229717255,1.0,0.2112747579813,2.48182725906372
+InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,14.0,0.0,0.0,-0.00447875773534179,9.0,0.0,0.0,11.8303689956665,11.0769233703613,10.8303689956665,13.0909090042114,10.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.20812511444092,0.221651524305344,0.0,15.9089260101318,-0.105205483734608,63.3199996948242,0.0,0.0,0.0,0.0,0.40824830532074
+InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,13.4320983886719,0.0,12.0,-0.00840331241488457,0.0,0.16666667163372,2.0,22.6618518829346,6.80529308319092,16.1632976531982,4.30178308486938,0.0,0.0745356008410454,3.0,0.793700516223907,0.0,0.0,0.0,0.185395404696465,9.12838077545166,0.148796811699867,0.365148365497589,18.079963684082,-0.0540534742176533,27.9599990844727,0.0598527938127518,0.179206877946854,1.0,0.0391895808279514,0.90824830532074
+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%29,10.5155553817749,0.0,0.0,0.301262348890305,3.0,0.25,0.0,21.4234485626221,4.24489784240723,17.874942779541,2.34319519996643,0.0,0.0195423923432827,4.0,2.52506470680237,0.0,0.0,0.0544331036508083,0.321975260972977,3.69772696495056,0.577701210975647,0.365148365497589,18.9523086547852,-0.360834300518036,118.110000610352,0.0515597760677338,0.435857951641083,0.0,0.0492051392793655,1.12200844287872
+InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.125,0.0,6.0,0.007046930026263,0.0,0.16666667163372,0.0,9.02472877502441,2.51999998092651,2.33237051963806,1.48760330677032,0.0,0.0277777779847383,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.0339698940515518,0.0,8.7199764251709,-0.007046930026263,52.0400009155273,0.0277777779847383,0.16666667163372,0.0,0.0320750139653683,0.471404522657394
+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%2C1-5H3,22.2908096313477,0.0680413842201233,10.0,0.00131367926951498,4.0,0.733593225479126,0.0,44.8266448974609,10.518627166748,53.8232002258301,5.51770114898682,2.0,0.437412559986115,2.0,3.51675915718079,2.0,0.0,0.0,0.20412415266037,17.9223556518555,0.365134090185165,0.0,27.9089260101318,-0.21440914273262,29.5400009155273,0.0641500279307365,0.102062076330185,1.0,0.0320750139653683,1.86007499694824
+InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,10.0,0.0,0.0,-0.0836131647229195,0.0,0.16666667163372,1.0,12.5744714736938,4.76033067703247,11.4906749725342,4.48000001907349,1.0,0.0158113874495029,0.0,0.333333343267441,1.0,0.0,0.0,0.0,1.41421353816986,0.157751485705376,1.0,12.6289024353027,-0.112928420305252,76.75,0.0,0.0,1.0,0.0,0.90824830532074
+InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,5.14285707473755,0.0,0.0,0.13036136329174,3.0,0.0,0.0,5.10656118392944,2.34375,2.66418385505676,1.1851851940155,0.0,0.0,1.0,0.0,0.0,0.0,0.039283711463213,0.102062076330185,2.82842707633972,0.315179973840714,0.0,8.54893779754639,-0.123790875077248,30.2099990844727,0.0226804614067078,0.102062076330185,0.0,0.00925925932824612,0.20412415266037
+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%29,17.0526313781738,0.0,5.0,0.148728415369987,2.0,0.319035589694977,0.0,32.1542167663574,9.03125,31.9696884155273,5.87755107879639,5.0,0.0587843731045723,2.0,2.10257887840271,1.0,0.0,0.0,0.0833333358168602,10.9631490707397,0.423909604549408,0.0,36.6944198608398,-0.160487040877342,66.5599975585938,0.0277777779847383,0.107038088142872,1.0,0.0320644564926624,1.10649311542511
+InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,8.10000038146973,0.25,2.0,0.0151210743933916,2.0,0.0,0.0,11.6641836166382,2.55999994277954,10.3283681869507,2.28571438789368,2.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0589255653321743,4.1601676940918,0.124263778328896,0.0,10.7744693756104,-0.0354303121566772,17.0699996948242,0.0360843911767006,0.235702261328697,0.0,0.122984565794468,1.78445708751678
+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%29,24.638671875,0.577350258827209,11.0,-0.113961592316628,0.0,1.34128963947296,2.0,69.1001434326172,9.09440040588379,66.1468048095703,5.50676393508911,0.0,0.344697833061218,8.0,12.5511426925659,0.0,0.0,0.0,0.168957859277725,17.4492378234863,0.543857991695404,0.0,48.3967666625977,-0.212716683745384,170.449996948242,0.0629317909479141,0.491633713245392,0.0,0.171208724379539,4.49929523468018
+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%29,15.3900003433228,0.291666656732559,2.0,-0.171507894992828,1.0,2.50982856750488,0.0,145.584228515625,4.01388883590698,129.548065185547,1.36979782581329,0.0,2.61752843856812,0.0,7.18623638153076,2.0,0.0,0.0729166641831398,0.588782012462616,0.0,0.657990097999573,0.0,68.374397277832,-0.121664300560951,74.5999984741211,0.54183828830719,2.0444324016571,0.0,1.89923989772797,3.01980042457581
+InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,12.0,0.0,0.0,-0.0830141082406044,4.0,0.16666667163372,1.0,14.4082860946655,7.63888883590698,12.4906749725342,6.25,5.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,1.34123075008392,0.157817542552948,1.0,14.6289024353027,-0.112798593938351,76.75,0.0,0.0,1.0,0.0,0.5
+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%29,15.0,0.0,0.0,-0.0804552808403969,3.0,0.402368932962418,2.0,21.6776790618896,8.18685150146484,14.9889516830444,6.97577857971191,3.0,0.0415165759623051,0.0,0.965489387512207,1.0,0.0,0.0,0.0,3.63971734046936,0.45179757475853,1.41421353816986,19.5378284454346,-0.260185122489929,128.580001831055,0.0,0.0,1.0,0.0,1.04044008255005
+InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,11.484375,0.20412415266037,6.0,0.00809386279433966,0.0,0.484410911798477,1.0,27.9936656951904,4.10763883590698,25.4913864135742,1.96875,0.0,0.182469353079796,2.0,2.38110160827637,0.0,0.0,0.0,0.122617043554783,7.18623638153076,0.0753476917743683,1.0,16.4944458007812,-0.0392419509589672,,0.0439152084290981,0.297409504652023,0.0,0.100574560463428,1.67619574069977
+InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,7.63888883590698,0.0,8.0,-0.000175877154106274,0.0,0.0833333358168602,0.0,14.3323707580566,3.1640625,8.33237075805664,1.60000002384186,0.0,0.0277777779847383,1.0,1.65096366405487,0.0,0.0,0.0,0.151374712586403,10.6178750991821,0.0153828430920839,0.0,11.3599882125854,-0.00503009604290128,26.0200004577637,0.0518340393900871,0.282117545604706,0.0,0.0737416818737984,0.622008442878723
+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,12.055401802063,0.0,7.0,0.150061786174774,0.0,0.358304977416992,1.0,28.2619762420654,4.93827152252197,24.3769435882568,2.29072308540344,0.0,0.0592991858720779,2.0,2.52506470680237,0.0,0.200000002980232,0.0628882050514221,0.411054402589798,10.1808624267578,0.384926021099091,0.577350258827209,20.4033718109131,-0.209177553653717,76.2600021362305,0.104837149381638,0.671273171901703,0.0,0.120751820504665,1.10549890995026
+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%2C1-5H3,35.3107643127441,0.235702261328697,7.0,0.133353546261787,12.0,1.10567438602448,0.0,85.8773727416992,15.4799995422363,87.629867553711,7.84765625,15.0,0.972487211227417,2.0,9.73582553863525,5.0,0.0,0.0833333358168602,0.47696790099144,38.9654388427734,0.461381554603577,0.0,61.3344345092773,-0.227630451321602,29.5400009155273,0.399425983428955,1.06582605838776,1.0,0.893241763114929,3.69371318817139
+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%29,18.0,0.0,0.0,-0.0366232059895992,4.0,0.510085582733154,2.0,34.495361328125,8.99173545837402,30.858377456665,5.68047332763672,1.0,0.0916609987616539,0.0,4.83240985870361,4.0,0.0,0.0,0.0,3.96671056747437,0.748675048351288,1.41421353816986,24.5012474060059,-0.212614670395851,163.25,0.0,0.0,1.0,0.0,1.25867366790771
+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%2C1-2H3,20.3136005401611,0.0,4.0,0.398305952548981,4.0,0.16666667163372,0.0,32.8735809326172,12.3688888549805,30.9851036071777,7.42439746856689,11.0,0.0555555559694767,4.0,3.30192732810974,0.0,0.0,0.0294627826660872,0.222222223877907,11.9529457092285,0.837394177913666,0.0,27.8723449707031,-0.519023835659027,46.1500015258789,0.0548540242016315,0.312285453081131,0.0,0.0733043998479843,0.666666686534882
+InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,5.14285707473755,0.0,0.0,-0.0246056914329529,2.0,0.0,1.0,4.99655437469482,2.34375,2.66418385505676,1.1851851940155,4.0,0.0,0.0,0.0,0.0,0.0,0.111803397536278,0.102062076330185,0.0,0.0585289783775806,1.0,8.49444484710693,-0.0315862894058228,32.6699981689453,0.0500000007450581,0.102062076330185,1.0,0.020412415266037,0.20412415266037
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,6.125,0.0,0.0,0.0417371280491352,2.0,0.0,1.0,8.9372091293335,3.11111116409302,3.83036923408508,1.79999995231628,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.135464951395988,1.0,10.2689142227173,-0.0385059863328934,41.9000015258789,0.0456435456871986,0.0721687823534012,1.0,0.020412415266037,0.20412415266037
+InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,13.0666666030884,0.0,0.0,-0.0211942940950394,10.0,0.0,1.0,18.3289241790771,9.2421875,18.3289241790771,6.97577857971191,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0583857148885727,1.0,16.4944458007812,-0.0322742648422718,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+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%2C4-5H2,16.84375,0.144337564706802,5.0,-0.020808283239603,0.0,0.308925569057465,0.0,36.0095252990723,7.2664361000061,43.3934097290039,4.11033010482788,6.0,0.0974764600396156,3.0,1.65096366405487,0.0,0.25,0.111803397536278,0.272165536880493,8.40223407745361,0.549318730831146,2.87443280220032,27.9384860992432,-0.271008849143982,32.6699981689453,0.103113204240799,0.272165536880493,2.0,0.069741427898407,1.85306262969971
+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%29,12.0714282989502,0.0,0.0,0.24694661796093,3.0,0.16666667163372,1.0,18.344783782959,5.77777767181396,15.0448522567749,4.3878116607666,0.0,0.00878410506993532,2.0,0.825481832027435,0.0,0.0,0.0340206921100616,0.151374712586403,4.14186000823975,0.42872342467308,0.365148365497589,18.5378284454346,-0.199100345373154,127.430000305176,0.0348563715815544,0.243120849132538,0.0,0.0299908090382814,1.11237239837646
+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%2C1-2H3,14.4099721908569,0.0,5.0,0.0449223928153515,2.0,0.317509919404984,1.0,31.3496513366699,6.43787002563477,29.8476505279541,3.32179927825928,2.0,0.135838285088539,1.0,2.94168281555176,2.0,0.333333343267441,0.0,0.157617628574371,9.5262804031372,0.26007816195488,1.0,20.6289024353027,-0.158165335655212,52.9799995422363,0.0654083490371704,0.241395398974419,2.0,0.114277958869934,1.145756483078
+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%29,18.3402652740479,0.0,0.0,-0.145696371793747,3.0,0.25,2.0,35.4770164489746,8.203125,38.2806015014648,5.55149745941162,0.0,0.0205692183226347,5.0,6.34884834289551,0.0,0.0,0.0340206921100616,0.20412415266037,4.26370668411255,0.732638657093048,0.817190229892731,28.0322742462158,-0.532015383243561,54.5699996948242,0.0434052012860775,0.407100260257721,0.0,0.0508345440030098,2.05807828903198
+InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,12.4567470550537,0.0,10.0,0.0187403708696365,0.0,0.416666656732559,0.0,37.3562355041504,5.10416650772095,24.1393203735352,2.83111119270325,0.0,0.136886715888977,6.0,5.26933193206787,0.0,0.0,0.0,0.136082768440247,15.0080585479736,0.0893483683466911,0.0,32.1454849243164,-0.0188184101134539,52.0400009155273,0.0481125228106976,0.350732952356339,0.0,0.106388509273529,1.27614235877991
+InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,8.10000038146973,0.0,5.0,-0.0142387691885233,0.0,0.16666667163372,0.0,12.660737991333,3.40828394889832,7.49455308914185,2.28571438789368,0.0,0.0124225998297334,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.0585465095937252,0.0,11.9089260101318,-0.000107118183223065,34.1399993896484,0.0277777779847383,0.131445854902267,0.0,0.0402003787457943,0.788675129413605
+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%2918,14.3520708084106,0.75,0.0,-0.694082379341125,2.0,6.40625,0.0,318.319915771484,2.33333325386047,321.417358398438,0.478709995746613,0.0,8.13638210296631,0.0,0.0,0.0,0.0,0.941946685314178,3.5625,0.0,0.602841317653656,0.0,114.553039550781,0.102716021239758,0.0,4.06130933761597,11.3125,0.0,13.5892601013184,5.0
+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%29,13.4320983886719,0.0,4.0,-0.407505929470062,0.0,0.416814535856247,0.0,32.9862174987793,5.32544374465942,31.4238185882568,2.55999994277954,2.0,0.0959113389253616,3.0,6.63197565078735,1.0,0.0,0.0,0.113402299582958,9.57081317901611,0.489242106676102,0.5,20.0433826446533,-0.169310256838799,70.5,0.0414556711912155,0.314383894205093,1.0,0.0965318158268929,1.3893735408783
+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%29,11.484375,0.0,0.0,0.155019819736481,4.0,0.25,0.0,26.0728435516357,4.88842964172363,22.8837566375732,2.57142853736877,0.0,0.0239986199885607,4.0,2.52506470680237,0.0,0.0,0.113077633082867,0.287457466125488,5.69378614425659,0.369802713394165,0.338061690330505,24.89111328125,-0.196324601769447,138.139999389648,0.111281804740429,0.499262422323227,0.0,0.119003258645535,1.03745746612549
+InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,7.0,0.0,1.0,-0.0217447988688946,0.0,0.0,0.0,5.99627590179443,4.16666650772095,3.33209204673767,3.83999991416931,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.41421353816986,0.272876739501953,0.0,8.54893779754639,-0.183973640203476,26.2999992370605,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,8.0,0.0,0.0,0.141528129577637,0.0,0.0,0.0,10.8845453262329,5.14285707473755,12.8069496154785,5.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.194723755121231,0.0,23.7854957580566,-0.0948336124420166,3.24000000953674,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,9.0,0.0,0.0,0.0912355184555054,0.0,0.0,1.0,10.1034860610962,6.125,9.43529987335205,4.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.250739067792892,1.0,12.0433835983276,-0.0786714255809784,73.129997253418,0.0,0.0,1.0,0.0,0.20412415266037
+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%29,50.0,0.0,0.0,0.176066890358925,20.0,0.733301997184753,0.0,78.1247863769531,27.5625,91.8885192871094,24.1229667663574,14.0,0.191798701882362,0.0,18.2536315917969,10.0,0.0,0.0,0.0,35.7020988464355,1.58742237091064,0.0,61.9770240783691,-0.684777438640594,288.510009765625,0.0,0.0,0.0,0.0,4.36735963821411
+InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,11.0,0.0,1.0,0.0156038934364915,1.0,0.0,1.0,13.9889516830444,6.69421482086182,12.4355783462524,5.28925609588623,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.14913988113403,0.254033863544464,1.0,14.0433835983276,-0.064105212688446,73.129997253418,0.0,0.0,1.0,0.0,0.492799282073975
+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%2C1-3H3,17.4156379699707,0.235702261328697,2.0,0.00770367262884974,9.0,1.08504247665405,0.0,50.3246421813965,6.02055168151855,41.9925537109375,2.64412069320679,8.0,0.758997678756714,0.0,5.91708946228027,4.0,0.0,0.0721687823534012,0.428855359554291,20.5622844696045,0.390694141387939,0.0,26.3234062194824,-0.18057207763195,43.3699989318848,0.327493518590927,0.957115232944489,0.0,0.699958086013794,2.71815133094788
+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,13.0050001144409,0.0,0.0,-0.067031167447567,12.0,0.5,0.0,65.4706115722656,4.83555555343628,42.8632583618164,2.40000009536743,0.0,0.242063492536545,8.0,9.51926708221436,0.0,0.0,0.0,0.16666667163372,12.8930206298828,0.523164927959442,0.0,50.3999519348145,-0.147959813475609,18.4599990844727,0.0520833320915699,0.536491930484772,0.0,0.152568072080612,1.60947573184967
+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%2C17H2,13.9591836929321,0.0,10.0,-0.0514332093298435,0.0,0.656827688217163,0.0,76.1769180297852,5.080078125,118.756385803223,2.08601188659668,0.0,0.262178868055344,7.0,17.2629127502441,0.0,0.0,0.0,0.16573129594326,14.0497217178345,0.302769124507904,0.0,107.425109863281,-0.0717527121305466,60.1599998474121,0.0614449754357338,0.453905135393143,0.0,0.17352993786335,1.54314255714417
+InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,0.0,1.0,-0.108617559075356,0.0,0.0,0.0,11.336124420166,2.51999998092651,7.77965068817139,1.79999995231628,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0833333358168602,2.14913988113403,0.217491880059242,0.0,15.6221981048584,-0.164597168564796,84.8099975585938,0.0166666675359011,0.16666667163372,0.0,0.0298142395913601,0.577350258827209
+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%29,18.0499992370605,0.0,0.0,0.164539396762848,4.0,0.499979764223099,2.0,43.9893760681152,8.44444465637207,42.746940612793,4.4963264465332,3.0,0.0991452634334564,0.0,7.27411651611328,5.0,0.0,0.0,0.0453609228134155,4.38449954986572,0.822011291980743,1.41421353816986,34.2140007019043,-0.318532943725586,155.410003662109,0.0261891391128302,0.200232788920403,1.0,0.0653670728206635,1.32572078704834
+InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,8.10000038146973,0.0,6.0,-0.00359321758151054,0.0,0.0,0.0,16.5642127990723,3.40828394889832,9.44629096984863,2.28571438789368,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0,5.65685415267944,0.082793116569519,0.0,19.6216793060303,-0.00583294266834855,34.1399993896484,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,7.11111116409302,0.0,5.0,0.000596473691985011,0.0,0.0,0.0,8.49855613708496,3.92000007629395,5.66474103927612,2.38016533851624,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.96540641784668,0.0308699980378151,0.0,9.7199764251709,-0.0130338985472918,38.0499992370605,0.0320750139653683,0.0721687823534012,0.0,0.0226804614067078,0.20412415266037
+InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,6.0,0.0,0.0,-0.0252580642700195,0.0,0.0,1.0,4.8303689956665,3.20000004768372,1.33209192752838,3.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.061939962208271,1.0,7.49444532394409,-0.0365616530179977,32.6699981689453,0.0,0.0,1.0,0.0,0.288675129413605
+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%29,14.4099721908569,0.40824830532074,5.0,0.15294186770916,2.0,0.873700141906738,0.0,31.4449653625488,4.83555555343628,28.8032245635986,3.32179927825928,1.0,0.248154699802399,2.0,1.77103018760681,1.0,0.0,0.231455028057098,0.534517824649811,8.66465663909912,0.428459763526917,0.0,35.7489128112793,-0.172083809971809,46.5299987792969,0.363080412149429,0.611966192722321,0.0,0.332137167453766,2.87827062606812
+InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,9.2421875,0.0,10.0,-0.0224783755838871,0.0,0.191638320684433,0.0,22.660737991333,3.53875231742859,16.3838348388672,1.546875,0.0,0.0548540242016315,1.0,5.14592981338501,0.0,0.0,0.0255155190825462,0.37359693646431,14.2854290008545,0.133056908845901,0.0,15.1344566345215,-0.0528492480516434,39.1599998474121,0.110759600996971,0.648104131221771,0.0,0.144879311323166,0.894173979759216
+InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,6.0,0.0,0.0,-0.0542560070753098,0.0,0.333333343267441,0.0,5.32836771011353,2.22222232818604,0.0,3.0,0.0,0.0333333350718021,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0815666615962982,0.0,8.26891422271729,-0.0678412094712257,37.3800010681152,0.0,0.0,1.0,0.0,0.666666686534882
+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%2C1-4H3,19.0476188659668,0.288675129413605,5.0,0.0938657894730568,1.0,0.433012694120407,0.0,37.040454864502,9.20918369293213,35.0936393737793,7.70511293411255,3.0,0.25,2.0,0.793700516223907,1.0,0.0,0.0,0.0833333358168602,7.09485530853271,0.528229415416718,0.0,37.9383811950684,-0.349520891904831,63.9700012207031,0.0277777779847383,0.100592233240604,0.0,0.0252291187644005,2.29183745384216
+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%2C1-3H3,16.3718814849854,0.117851130664349,9.0,0.245501697063446,0.0,0.488641947507858,0.0,31.6017646789551,7.85204076766968,30.6572933197021,4.4963264465332,2.0,0.164501041173935,2.0,0.5,0.0,0.0,0.0,0.20412415266037,8.09352588653564,0.346744775772095,0.16666667163372,21.4944458007812,-0.188120171427727,,0.0569202154874802,0.102062076330185,1.0,0.0284601077437401,1.3896895647049
+InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,12.0,0.0,1.0,-0.0458924546837807,0.0,0.117851130664349,2.0,16.4600296020508,6.50887584686279,14.1548585891724,5.32544374465942,2.0,0.0141421351581812,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.89148318767548,0.348159313201904,1.41421353816986,15.4033708572388,-0.188544556498528,82.3300018310547,0.0,0.0,1.0,0.0,0.810617208480835
+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%2B1,13.4320983886719,0.0,5.0,-0.00092504604253918,2.0,0.164266422390938,0.0,24.4324111938477,6.25,22.5710258483887,3.72889423370361,2.0,0.0565128102898598,1.0,2.24957680702209,2.0,0.0,0.0304290316998959,0.334369868040085,8.36483192443848,0.340355277061462,1.0,20.4033718109131,-0.151437699794769,,0.0887164399027824,0.334931492805481,1.0,0.0786565616726875,1.15082406997681
+InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,6.125,0.0,6.0,-0.0010634494246915,0.0,0.0,0.0,11.2358455657959,2.51999998092651,4.11792278289795,1.79999995231628,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.0410009883344173,0.0,16.0727424621582,-0.0123502882197499,26.0200004577637,0.0277777779847383,0.16666667163372,0.0,0.0475345477461815,0.577350258827209
+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%2B1,38.2360649108887,0.577350258827209,25.0,0.0136310057714581,0.0,1.19935870170593,0.0,88.9937286376953,17.4798278808594,88.6613540649414,10.5217390060425,4.0,0.312407404184341,7.0,8.14331722259521,0.0,0.100000001490116,0.0,0.435395419597626,45.8561210632324,0.628030180931091,0.0,64.6222991943359,-0.370806515216827,131.75,0.143186122179031,0.452560126781464,1.0,0.163336232304573,4.70675182342529
+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%29,28.0193901062012,0.866025388240814,16.0,-0.154966369271278,0.0,1.5820347070694,1.0,87.10205078125,10.2849998474121,89.3111724853516,6.02770090103149,0.0,0.364925593137741,5.0,12.8613319396973,0.0,0.0,0.0,0.252291202545166,25.0843715667725,0.804372847080231,0.0,61.8479270935059,-0.334137707948685,229.710006713867,0.0907095670700073,0.527537286281586,0.0,0.17900425195694,5.54823064804077
+InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,12.0714282989502,0.144337564706802,0.0,-0.114247798919678,1.0,0.27629292011261,0.0,31.7766342163086,5.77777767181396,33.3348693847656,3.27272725105286,7.0,0.0862803980708122,0.0,0.0,0.0,0.0,0.0,0.0721687823534012,0.0,0.477108985185623,0.5,37.3448333740234,-0.397071927785873,51.3800010681152,0.0433229357004166,0.174230858683586,1.0,0.0699819251894951,0.946923434734344
+InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,8.59171581268311,0.0,6.0,0.0111519182100892,1.0,0.0833333358168602,0.0,15.3283681869507,3.80622839927673,10.9962759017944,1.85950410366058,2.0,0.0138888889923692,3.0,1.65096366405487,0.0,0.0,0.0294627826660872,0.234708055853844,8.83114051818848,0.304060280323029,0.0,13.5489377975464,-0.235097572207451,18.4599990844727,0.0580769516527653,0.310301214456558,0.0,0.0647992268204689,0.537457466125488
+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%2C3-6H2,15.3900003433228,0.0,3.0,0.308429807424545,0.0,0.16666667163372,1.0,30.2268962860107,7.13580226898193,24.373498916626,3.98615908622742,4.0,0.0158113874495029,2.0,0.825481832027435,0.0,0.655185341835022,0.0,0.0,6.41287565231323,0.587405264377594,1.21644043922424,24.3122978210449,-0.312102168798447,96.9800033569336,0.0,0.0,2.0,0.0,0.5
+InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,6.125,0.0,5.0,-0.00265463534742594,0.0,0.16666667163372,0.0,8.49855613708496,2.51999998092651,2.16618514060974,1.48760330677032,0.0,0.0481125228106976,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.0158196594566107,0.0,8.35998821258545,-0.00656501203775406,26.0200004577637,0.0277777779847383,0.16666667163372,0.0,0.0438152849674225,0.471404522657394
+InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,6.125,0.0,0.0,-0.0157069284468889,2.0,0.0,1.0,7.88211250305176,2.51999998092651,4.21764993667603,1.48760330677032,3.0,0.0,0.0,0.0,1.0,0.0,0.0912870913743973,0.201184466481209,2.38110160827637,0.146878257393837,1.0,10.2689142227173,-0.0410769283771515,52.9000015258789,0.0816496610641479,0.16666667163372,1.0,0.0349240861833096,0.492799282073975
+InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,12.0,0.0,0.0,0.0700886100530624,2.0,0.0,1.0,15.5424184799194,6.50887584686279,15.3211364746094,6.25,3.0,0.0,0.0,0.25,2.0,0.0,0.0,0.0,3.18138217926025,0.335940986871719,1.0,15.8178520202637,-0.0735858529806137,93.3600006103516,0.0,0.0,1.0,0.0,0.901047587394714
+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%29,12.055401802063,0.0,8.0,0.00584734976291656,1.0,0.191638320684433,1.0,25.6644630432129,4.93827152252197,21.9965553283691,2.419753074646,1.0,0.0797588974237442,5.0,5.9316611289978,0.0,0.0,0.0441941730678082,0.37359693646431,17.9952964782715,0.134301453828812,0.0,18.1344566345215,-0.0770390778779984,32.5900001525879,0.153896108269691,0.628175258636475,0.0,0.218667790293694,1.21787130832672
+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%2C1H3,19.3263893127441,0.0,9.0,-0.0427294597029686,2.0,0.248005643486977,0.0,35.317195892334,10.7799997329712,34.645565032959,6.42804956436157,4.0,0.0448895953595638,3.0,4.32963848114014,0.0,0.0,0.0,0.185395404696465,16.7202339172363,0.550307333469391,0.0,26.0978755950928,-0.373200178146362,52.5999984741211,0.0598527938127518,0.168393835425377,0.0,0.050458237528801,0.947694182395935
+InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,6.125,0.0,5.0,-4.63812102680095e-05,1.0,0.0,,7.0,3.11111116409302,3.0,1.79999995231628,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.96540641784668,0.00121357454918325,0.0,8.0,-0.000279268540907651,0.0,0.0320750139653683,0.0721687823534012,,0.0226804614067078,0.20412415266037
+InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,7.11111116409302,0.0,5.0,-0.00345851643942297,0.0,0.117851130664349,1.0,11.1627397537231,3.23966932296753,6.16246128082275,1.70414197444916,0.0,0.0372678004205227,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.0377203896641731,0.0,10.1344566345215,0.0033563687466085,29.4300003051758,0.0277777779847383,0.142258897423744,0.0,0.0402003787457943,0.402368932962418
+InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,0.0,2.0,0.0,0.0,0.0,0.0,1.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
+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%2C2-3H3,18.3673477172852,0.190450415015221,2.0,-0.00518210418522358,8.0,1.04595506191254,0.0,53.6567344665527,6.55785131454468,49.3246421813965,2.74934911727905,8.0,0.741975128650665,0.0,6.9050555229187,4.0,0.0,0.0721687823534012,0.438638031482697,22.7578048706055,0.396180242300034,0.0,27.3234062194824,-0.198549151420593,43.3699989318848,0.368305385112762,1.03485023975372,0.0,0.773914039134979,2.56876659393311
+InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,11.484375,0.0,12.0,-0.0063239554874599,0.0,0.0,0.0,23.5642127990723,5.36507940292358,14.7821063995361,3.5,0.0,0.0,4.0,1.53261888027191,0.0,0.0,0.0,0.16666667163372,12.3619976043701,0.158145248889923,0.0,23.8472099304199,-0.0615888610482216,35.25,0.0555555559694767,0.284517794847488,0.0,0.0702150091528893,0.98559856414795
+InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,7.0,0.288675129413605,0.0,0.126409858465195,0.0,0.866025388240814,0.0,28.0140857696533,1.85185182094574,0.0,2.66666674613953,0.0,0.159065887331963,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.40569195151329,0.0,26.9316387176514,-0.160426452755928,0.0,0.0,0.0,0.0,0.0,1.65470051765442
+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%29,14.9173555374146,0.288675129413605,8.0,0.215412691235542,1.0,0.80401074886322,0.0,37.5196762084961,5.65289258956909,26.7419090270996,3.12244892120361,1.0,0.101629339158535,5.0,5.9316611289978,0.0,0.0,0.0441941730678082,0.37359693646431,17.9952964782715,0.499009341001511,0.0,25.640588760376,-0.211519926786423,29.1000003814697,0.153896108269691,0.628175258636475,0.0,0.219937637448311,2.37977266311646
+InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.087612047791481,0.0,5.90892601013184,-0.00135040213353932,34.1399993896484,0.0,0.0,0.0,0.0,0.577350258827209
+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%2C1-3H3,19.93359375,0.0,11.0,-0.32501631975174,0.0,0.691060602664948,0.0,67.1833267211914,7.60183238983154,73.2762451171875,2.92590022087097,0.0,0.176180154085159,10.0,27.5482120513916,2.0,0.0,0.0793816149234772,0.499485075473785,14.1603002548218,1.06453263759613,0.0,34.1957511901855,-0.493002206087112,92.6800003051758,0.160224080085754,1.02427113056183,0.0,0.251238137483597,1.97248339653015
+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%2C7H2,10.5155553817749,0.0,2.0,-0.0514110624790192,4.0,0.136082768440247,1.0,20.9936656951904,5.18559551239014,18.1871910095215,2.53439998626709,4.0,0.0592965446412563,1.0,1.0,1.0,0.0,0.0,0.185395404696465,7.35996675491333,0.137881591916084,1.0,15.8544330596924,-0.0746477469801903,45.560001373291,0.0893949195742607,0.165963649749756,1.0,0.0754867568612099,0.469416111707687
+InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,9.09090900421143,0.0,6.0,-0.0120617337524891,0.0,0.333333343267441,0.0,17.2107582092285,3.59999990463257,10.5462961196899,2.21453285217285,0.0,0.0339391753077507,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.1363325715065,0.0,14.0433835983276,-0.00785464141517878,80.3899993896484,0.0240562614053488,0.175366476178169,0.0,0.0354054644703865,0.971404492855072
+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%29,22.6800003051758,0.20412415266037,14.0,-0.258172333240509,0.0,0.580769538879395,1.0,55.6004219055176,10.3469390869141,50.1462745666504,6.49750089645386,0.0,0.113272249698639,3.0,4.64250040054321,0.0,0.0,0.0,0.253436774015427,16.0254917144775,0.638088941574097,0.0,39.4400520324707,-0.274603754281998,,0.0766792371869087,0.32819864153862,0.0,0.0830052196979523,2.51230525970459
+InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,9.09090900421143,0.0,6.0,-0.0525638051331043,0.0,0.0,2.0,11.1632966995239,4.79289960861206,7.83092641830444,3.78698229789734,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0909542217850685,1.41421353816986,12.079963684082,-0.0194039475172758,27.9599990844727,0.0320750139653683,0.0721687823534012,1.0,0.0143443830311298,0.61237245798111
+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,16.84375,0.0,1.0,-0.146527543663979,12.0,0.62265956401825,0.0,48.6331558227539,6.48148155212402,44.1858177185059,3.16534781455994,0.0,0.115376368165016,7.0,15.1241436004639,2.0,0.0,0.0,0.168957859277725,15.9185342788696,0.730861186981201,0.0,27.4212837219238,-0.126953318715096,127.449996948242,0.0618999414145947,0.533011436462402,0.0,0.11434417963028,1.96120929718018
+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%2920,13.4399995803833,0.644337594509125,1.0,-0.709297060966492,1.0,5.66212558746338,0.0,273.047332763672,2.22222232818604,258.300506591797,0.449999988079071,0.0,6.60338497161865,0.0,0.0,0.0,0.0,0.941946685314178,3.57286286354065,0.0,0.650667309761047,0.0,98.9020080566406,0.113576859235764,17.0699996948242,3.82886695861816,10.947527885437,0.0,11.9094018936157,4.49102544784546
+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%2C1H3,17.8111991882324,0.0,13.0,-0.0303812120109797,0.0,0.423946142196655,1.0,41.7340431213379,7.92000007629395,37.8409767150879,4.15879011154175,0.0,0.0827620327472687,5.0,6.72347736358643,0.0,0.0,0.0,0.206930264830589,17.8824920654297,0.255127787590027,0.577350258827209,26.4033718109131,-0.0238393116742373,75.5999984741211,0.0726673752069473,0.435882389545441,0.0,0.118647456169128,1.59929239749908
+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%29,16.0555553436279,0.20412415266037,4.0,0.010251346975565,2.0,0.814774572849274,0.0,27.3209190368652,6.96320009231567,17.6604595184326,5.26748991012573,3.0,0.144213959574699,3.0,1.68811810016632,0.0,0.0,0.0,0.0680413842201233,8.35253810882568,0.331906646490097,0.0,20.3234062194824,-0.169066414237022,46.5299987792969,0.0240562614053488,0.184195280075073,0.0,0.0579334497451782,2.03019595146179
+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%2C15H2,12.055401802063,0.0,10.0,0.00671388627961278,0.0,0.425380796194077,0.0,33.9891052246094,4.59183692932129,29.6532897949219,1.96000003814697,0.0,0.100592233240604,5.0,10.4148330688477,0.0,0.0,0.0,0.188411757349968,17.832727432251,0.264831691980362,0.0,18.9089260101318,-0.0788714662194252,60.1599998474121,0.0674590393900871,0.421664476394653,0.0,0.114565081894398,1.21790635585785
+InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.11111116409302,0.0,3.0,-0.00050750479567796,0.0,0.16666667163372,,10.0,2.72222232818604,4.0,1.70414197444916,0.0,0.0833333358168602,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.00474509876221418,0.0,9.0,-0.000931941729504615,0.0,0.0240562614053488,0.20412415266037,,0.0721687823534012,0.760079681873322
+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%29,13.0,0.0,0.0,-0.0110470522195101,1.0,0.117851130664349,2.0,19.9023017883301,7.40816307067871,19.8262481689453,6.12244892120361,3.0,0.0141421351581812,0.0,0.333333343267441,1.0,0.0,0.0,0.0,2.24957680702209,0.351063847541809,1.41421353816986,24.1161251068115,-0.189451888203621,85.4899978637695,0.0,0.0,1.0,0.0,0.810617208480835
+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%2C5-6H2,15.5232000350952,0.144337564706802,9.0,0.176053449511528,1.0,0.767676472663879,0.0,52.0792541503906,5.25,42.7558479309082,2.25921511650085,2.0,0.216936945915222,8.0,12.7888317108154,1.0,0.0,0.0510310381650925,0.410886287689209,18.8937854766846,0.488663256168365,0.0,26.6468143463135,-0.118472687900066,110.379997253418,0.20584724843502,1.04570031166077,0.0,0.373236387968063,2.37328267097473
+InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338,0.0,46.2580909729004,-0.0118375355377793,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,15.0588235855103,0.0,6.0,-0.0389895476400852,1.0,0.25,1.0,27.036413192749,7.43801641464233,24.0400447845459,5.01760005950928,0.0,0.0305555555969477,2.0,2.52506470680237,1.0,0.0,0.0,0.0833333358168602,5.91147565841675,0.459387540817261,1.0,20.8178520202637,-0.305740475654602,68.1999969482422,0.0277777779847383,0.117851130664349,1.0,0.0226804614067078,1.21298611164093
+InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,3.20000004768372,0.0,1.0,0.0,1.0,0.0,0.0,0.0,1.44000005722046,0.0,0.639999985694885,2.0,0.0,0.0,0.0,0.0,0.0,0.0680413842201233,0.0,0.0,0.147537589073181,0.0,5.77446889877319,-0.0772636160254478,13.1400003433228,0.0,0.0,0.0,0.0,0.0
+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%29,13.9591836929321,0.0,6.0,-0.372177600860596,0.0,0.500147879123688,0.0,37.649845123291,5.41311120986938,36.2536315917969,2.38016533851624,2.0,0.134253546595573,4.0,8.85754203796387,1.0,0.0,0.0294627826660872,0.267583131790161,13.104603767395,0.780692458152771,0.0,23.2323341369629,-0.361610144376755,76.0699996948242,0.0843168050050735,0.465643167495728,0.0,0.150603219866753,1.43403172492981
+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%29,12.4567470550537,0.0,6.0,-0.0144907310605049,3.0,0.117851130664349,2.0,22.7141990661621,6.07438039779663,16.2432613372803,3.76923084259033,2.0,0.0304290316998959,1.0,2.18224716186523,2.0,0.0,0.0,0.170103460550308,7.89757919311523,0.208152368664742,0.0,17.7999401092529,-0.0563267841935158,,0.0737416818737984,0.256364077329636,0.0,0.0778678804636002,0.89516818523407
+InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,4.16666650772095,0.0,0.0,-0.00447946460917592,0.0,0.0,1.0,5.33957052230835,1.63265311717987,0.0,0.979591846466064,2.0,0.0,0.0,0.0,0.0,0.0,0.0559016987681389,0.144337564706802,1.0,0.155081227421761,0.0,12.847728729248,-0.111370421946049,63.189998626709,0.0750000029802322,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,10.0,0.0,0.0,-0.111065544188023,1.0,0.16666667163372,1.0,12.7403774261475,5.76000022888184,10.8779554367065,4.48000001907349,3.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,1.04004192352295,0.243824675679207,1.0,13.4033708572388,-0.13923205435276,96.9800033569336,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,10.0,0.0,1.0,0.000172497937455773,0.0,0.496011286973953,0.0,43.0394058227539,4.0,35.1359329223633,3.11111116409302,0.0,0.413815498352051,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.148995578289032,0.0,48.5637664794922,-0.0612578578293324,0.0,0.0,0.0,0.0,0.0,1.05156683921814
+InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,9.09090900421143,0.0,6.0,-0.0702929496765137,0.0,0.232307806611061,,17.2107582092285,3.59999990463257,13.9017562866211,2.21453285217285,0.0,0.0274249538779259,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.141830280423164,0.0,14.0433835983276,0.00111918337643147,80.3899993896484,0.0240562614053488,0.175366476178169,,0.0354054644703865,0.993793487548828
+InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,6.0,0.0,0.0,-0.091814711689949,0.0,0.0,1.0,5.19035720825195,3.20000004768372,1.55346596240997,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.152077585458755,1.0,7.85443305969238,-0.0806895345449448,56.4599990844727,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,7.0,0.0,0.0,-0.0897039845585823,0.0,0.235702261328697,1.0,11.5079116821289,3.06122446060181,2.0,2.66666674613953,0.0,0.134164080023766,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.18100044131279,0.5,13.847728729248,-0.158222705125809,54.4000015258789,0.0,0.0,1.0,0.0,0.569035589694977
+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%29,16.84375,0.0,7.0,0.042565830051899,1.0,0.386082768440247,1.0,45.7177848815918,7.71349859237671,38.3542404174805,3.92561984062195,3.0,0.114354111254215,2.0,6.07259321212769,1.0,0.0,0.102062076330185,0.274971663951874,13.9972095489502,0.36421200633049,0.536342144012451,31.89111328125,-0.177051872014999,130.710006713867,0.150389090180397,0.528555750846863,0.0,0.188246607780457,1.30274939537048
+InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,17.0,0.176776692271233,0.0,-0.310027956962585,6.0,0.0,0.0,26.721622467041,11.1111106872559,26.721622467041,9.67901229858398,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.550389409065247,0.0,25.7482891082764,-0.579319775104523,54.5699996948242,0.0,0.0,0.0,0.0,0.926776707172394
+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%2C1H3,16.84375,0.0,13.0,-0.0160179641097784,0.0,0.253933906555176,1.0,34.8274803161621,8.203125,27.4951095581055,4.30839014053345,0.0,0.0760234966874123,3.0,3.10267162322998,0.0,0.0,0.0,0.234708055853844,19.2660350799561,0.128704473376274,0.63245552778244,23.8544330596924,-0.0674428567290306,45.560001373291,0.0741894543170929,0.358413755893707,1.0,0.0870464593172073,1.07590913772583
+InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,6.0,0.353553384542465,0.0,0.0759299248456955,0.0,0.0,0.0,14.0070428848267,1.63265311717987,0.0,5.33333349227905,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.338495314121246,0.0,18.2188854217529,-0.147717878222466,0.0,0.0,0.0,0.0,0.0,1.56066012382507
+InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,7.11111116409302,0.0,6.0,-0.0120759401470423,0.0,0.16666667163372,,10.660737991333,3.23966932296753,6.49455308914185,2.0,0.0,0.0124225998297334,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0571355521678925,0.0,10.9089260101318,0.000768145197071135,34.1399993896484,0.0320750139653683,0.0589255653321743,,0.0143443830311298,0.5
+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%2C1-3H3,14.0625,0.353553384542465,5.0,0.0604919455945492,1.0,0.117851130664349,0.0,21.7122039794922,5.55765581130981,20.4314842224121,5.26446294784546,1.0,0.0304290316998959,3.0,2.94168281555176,1.0,0.0,0.0,0.0680413842201233,8.81719398498535,0.264421671628952,0.0,18.6833953857422,-0.0804924666881561,72.7200012207031,0.0240562614053488,0.175366476178169,0.0,0.0354054644703865,2.54037928581238
+InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,7.11111116409302,0.0,0.0,-0.0702171847224236,0.0,0.16666667163372,0.0,14.6355266571045,2.72222232818604,7.13110399246216,1.70414197444916,1.0,0.0372678004205227,0.0,0.5,1.0,0.0,0.125,0.185892507433891,1.41421353816986,0.191486939787865,0.333333343267441,17.7566547393799,-0.0655553415417671,,0.118401698768139,0.20412415266037,0.0,0.0735943987965584,0.788675129413605
+InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,0.0,0.0,0.0658413767814636,0.0,0.0,1.0,8.55002021789551,3.11111116409302,4.21764993667603,1.79999995231628,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.246514722704887,1.0,10.2689142227173,-0.114698752760887,41.9000015258789,0.0456435456871986,0.0721687823534012,1.0,0.020412415266037,0.20412415266037
+InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,5.76000022888184,0.0,5.0,0.00477154599502683,1.0,0.0833333358168602,,9.66418361663818,2.31952667236328,4.33209180831909,0.996539771556854,2.0,0.0240562614053488,2.0,1.0,0.0,0.0,0.0510310381650925,0.25,6.6689920425415,0.145050957798958,0.0,9.77446937561035,-0.0684775412082672,40.4599990844727,0.0867033451795578,0.294627815485001,,0.0820131227374077,0.333333343267441
+InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,9.0,0.0,0.0,-0.021219402551651,2.0,0.0,1.0,9.32892513275146,6.125,7.99655437469482,4.5,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.058386106044054,1.0,10.4944448471069,-0.0322722084820271,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+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%2C1-4H3,15.3900003433228,0.0,10.0,0.0122478641569614,1.0,0.333333343267441,0.0,26.6647415161133,7.13580226898193,20.3323707580566,4.5,1.0,0.149071201682091,4.0,1.53261888027191,0.0,0.100000001490116,0.0,0.16666667163372,14.3116302490234,0.166427701711655,0.0,19.7199764251709,-0.112346433103085,6.48000001907349,0.0555555559694767,0.214076176285744,2.0,0.0641289129853249,1.40824830532074
+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%2C6H2,10.5155553817749,0.0,2.0,-0.0507097020745277,3.0,0.136082768440247,1.0,20.4916648864746,4.67999982833862,18.685188293457,2.34319519996643,4.0,0.0592965446412563,0.0,1.0,1.0,0.25,0.0912870913743973,0.234708055853844,6.88320255279541,0.15338571369648,0.894427180290222,16.6289024353027,-0.0453727915883064,55.7299995422363,0.13458089530468,0.359116762876511,1.0,0.137203335762024,0.75809121131897
+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%29,12.4567470550537,0.0,0.0,0.015651723369956,4.0,0.25,1.0,26.7674541473389,5.55765581130981,27.6612510681152,3.02972650527954,0.0,0.0239986199885607,4.0,2.52506470680237,0.0,0.0,0.113077633082867,0.287457466125488,6.43187379837036,0.50411731004715,0.338061690330505,26.3055934906006,-0.326386094093323,132.679992675781,0.107108667492867,0.474854648113251,0.0,0.114507332444191,1.03745746612549
+InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.0,0.0,0.0,-0.0217280369251966,0.0,0.0,0.0,2.95173740386963,3.0,0.0,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.231503203511238,0.0,12.4872226715088,-0.183451265096664,9.22999954223633,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,11.0,0.0,2.0,0.0788701996207237,0.0,0.0,1.0,12.4358568191528,5.625,13.7676706314087,6.40000009536743,2.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0,2.30940103530884,0.331898510456085,1.0,14.0433835983276,-0.0683930963277817,66.8099975585938,0.0,0.0,1.0,0.0,1.0206207036972
+InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,6.0,0.0,0.0,0.100744463503361,0.0,0.333333343267441,0.0,15.7279424667358,2.22222232818604,0.0,3.0,0.0,0.067763090133667,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.332954734563828,0.0,22.9744453430176,-0.10978115350008,37.2999992370605,0.0,0.0,0.0,0.0,0.666666686534882
+InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,8.59171581268311,0.0,5.0,0.00869257375597954,2.0,0.0833333358168602,0.0,15.3283681869507,3.80622839927673,10.9962759017944,1.85950410366058,3.0,0.0138888889923692,3.0,1.65096366405487,0.0,0.0,0.0294627826660872,0.234708055853844,8.83114051818848,0.301699161529541,0.0,13.5489377975464,-0.233780384063721,18.4599990844727,0.0580769516527653,0.310301214456558,0.0,0.0647992268204689,0.537457466125488
+InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,8.10000038146973,0.0,6.0,0.0269944109022617,0.0,0.117851130664349,0.0,13.8823909759521,3.40828394889832,8.19063568115234,1.99111115932465,0.0,0.0196418557316065,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.186346635222435,0.0,11.4944448471069,-0.0911379382014275,61.2700004577637,0.0240562614053488,0.184195280075073,0.0,0.0375987067818642,0.6910440325737
+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%2C16-17H2,13.4320983886719,0.0,10.0,0.0321035832166672,1.0,0.333333343267441,0.0,37.3562355041504,5.76000022888184,24.1393203735352,3.48444437980652,1.0,0.109108947217464,6.0,4.50854015350342,0.0,0.0,0.0,0.136082768440247,15.8385400772095,0.0922558382153511,0.0,33.1454849243164,-0.0219810679554939,52.0400009155273,0.0481125228106976,0.368390560150146,0.0,0.116352938115597,1.35105729103088
+InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,10.0,0.0,0.0,-0.083014041185379,2.0,0.16666667163372,1.0,12.4082860946655,5.76000022888184,10.4906749725342,4.48000001907349,3.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,1.04004192352295,0.157817542552948,1.0,12.6289024353027,-0.112798593938351,76.75,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,8.10000038146973,0.0,5.0,0.00743920495733619,0.0,0.16666667163372,0.0,13.1627397537231,3.40828394889832,6.8303689956665,1.99111115932465,0.0,0.0481125228106976,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.16592912375927,0.0,11.1344566345215,-0.0918105766177177,35.25,0.0240562614053488,0.184195280075073,0.0,0.0477660782635212,0.675528645515442
+InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,14.0625,0.20412415266037,6.0,0.168839812278748,0.0,0.492799282073975,0.0,28.7770557403564,6.07438039779663,20.6121978759766,4.42361116409302,1.0,0.0756873562932014,2.0,0.793700516223907,0.0,0.0,0.0,0.0833333358168602,6.24414920806885,0.446959018707275,0.0,26.0361614227295,-0.230215713381767,35.5299987792969,0.0277777779847383,0.142258897423744,0.0,0.0428372696042061,1.74740028381348
+InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,13.0,0.0,0.0,-0.0211942940950394,6.0,0.0,1.0,13.3289251327515,10.0833330154419,12.3289251327515,8.33333301544189,8.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0583857148885727,1.0,14.4944448471069,-0.0322742648422718,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,7.11111116409302,0.0,6.0,-0.00374627718701959,0.0,0.16666667163372,0.0,17.0104885101318,2.72222232818604,6.64409589767456,1.70414197444916,0.0,0.0545544736087322,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.0609119385480881,0.0,17.4327297210693,-0.0117154391482472,52.0400009155273,0.0240562614053488,0.20412415266037,0.0,0.0550550147891045,0.760079681873322
+InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,7.11111116409302,0.0,5.0,0.0323517434298992,0.0,0.16666667163372,0.0,12.1028366088867,2.72222232818604,4.99627590179443,1.70414197444916,0.0,0.0166666675359011,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.122534051537514,0.0,10.5489377975464,-0.0269777867943048,40.4599990844727,0.0240562614053488,0.20412415266037,0.0,0.0455728359520435,0.760079681873322
+InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,6.0,0.0,0.0,-0.193221598863602,0.0,0.0,0.0,5.32836771011353,3.20000004768372,1.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.465965896844864,0.0,13.9738206863403,-0.445845037698746,35.5299987792969,0.0,0.0,0.0,0.0,0.288675129413605
+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%29,12.055401802063,0.0,7.0,-0.0433683693408966,0.0,0.366024911403656,0.0,28.0218410491943,4.93827152252197,20.5232849121094,2.29072308540344,0.0,0.102437242865562,4.0,4.20685720443726,0.0,0.0,0.0279508493840694,0.438349395990372,11.1945810317993,0.212785378098488,0.81649661064148,18.4399528503418,-0.186243087053299,,0.121272623538971,0.597037613391876,1.0,0.122438780963421,1.06423509120941
+InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,9.0,0.0,1.0,0.0263093709945679,0.0,0.0,1.0,9.71620559692383,6.125,8.71592712402344,4.5,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.15898697078228,1.0,11.2689142227173,-0.0607579573988914,52.9000015258789,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,2.25,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.479999989271164,0.0,0.444444447755814,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.174877882003784,0.0,4.77446889877319,-0.0811988413333893,12.5299997329712,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,12.0,0.0,1.0,0.0928576365113258,1.0,0.16666667163372,1.0,16.3720760345459,6.50887584686279,11.6841993331909,6.25,2.0,0.0210818517953157,0.0,1.10520946979523,2.0,0.0,0.0,0.0,2.94168281555176,0.468659460544586,0.0,15.8178520202637,-0.0817853286862373,98.9899978637695,0.0,0.0,0.0,0.0,0.879652798175812
+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%2C1H3,13.0666666030884,0.0,2.0,-0.0698045045137405,3.0,0.117851130664349,1.0,19.3252010345459,7.30246925354004,15.0482978820801,5.03999996185303,3.0,0.0304290316998959,1.0,1.0,1.0,0.0,0.0,0.102062076330185,6.55071020126343,0.221764966845512,0.755928933620453,17.6289024353027,-0.105050474405289,65.7900009155273,0.0248451996594667,0.0589255653321743,1.0,0.0143443830311298,0.6910440325737
+InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.125,0.0,1.0,-0.158524662256241,0.0,0.0,0.0,8.66073799133301,2.51999998092651,4.66002702713013,1.79999995231628,0.0,0.0,2.0,0.5,0.0,0.0,0.0,0.0833333358168602,2.14913988113403,0.276294201612473,0.0,10.2689142227173,-0.232659354805946,66.2399978637695,0.0166666675359011,0.16666667163372,0.0,0.01490711979568,0.577350258827209
+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%29,13.4320983886719,0.0,3.0,0.213913664221764,1.0,0.284517794847488,2.0,25.3413372039795,5.76000022888184,19.5431289672852,3.48444437980652,1.0,0.0229262411594391,2.0,1.55034387111664,1.0,0.16666667163372,0.0748455226421356,0.411866188049316,5.89347696304321,0.448953568935394,1.33748066425323,21.5378284454346,-0.234938621520996,107.150001525879,0.112196035683155,0.523541152477264,1.0,0.0852115377783775,1.39516818523407
+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%2C1H3,17.3553714752197,0.0,11.0,0.203186631202698,1.0,0.117851130664349,0.0,30.3243846893311,9.90397834777832,28.3983058929443,6.328125,4.0,0.0912870913743973,2.0,0.793700516223907,1.0,0.0,0.0,0.20412415266037,11.8647785186768,0.291793048381805,0.0,29.8472099304199,-0.149667173624039,12.4700002670288,0.0641500279307365,0.144337564706802,1.0,0.0357750318944454,0.810617208480835
+InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,10.5155553817749,0.0,12.0,-0.00281815812923014,0.0,0.0,2.0,16.3294811248779,5.77777767181396,10.9971113204956,3.59183669090271,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.20412415266037,7.16293048858643,0.0671116709709167,0.0,14.7199764251709,0.000355407071765512,24.7199993133545,0.0641500279307365,0.144337564706802,0.0,0.0286887660622597,0.40824830532074
+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,14.4099721908569,0.0,10.0,0.019843515008688,0.0,0.707078158855438,0.0,90.1753387451172,5.55102062225342,62.8463554382324,2.65927982330322,0.0,0.448956191539764,8.0,11.2405834197998,0.0,0.0,0.0,0.111111111938953,12.0374526977539,0.174161672592163,0.0,64.2765197753906,-0.0236948952078819,0.0,0.0416666679084301,0.397483348846436,0.0,0.162570014595985,1.51337039470673
+InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,6.0,0.0,2.0,0.0264205373823643,0.0,0.0,0.0,6.90347480773926,5.0,5.90347480773926,5.33333349227905,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0981695801019669,0.0,21.4255065917969,-0.0503204874694347,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,11.1111106872559,0.0,5.0,-0.0591857060790062,2.0,0.451980829238892,0.0,29.8280372619629,4.03292179107666,24.7170867919922,1.67521369457245,0.0,0.217503532767296,2.0,10.8793230056763,4.0,0.0,0.0416666679084301,0.33052721619606,8.77423095703125,0.133231282234192,0.0,17.079963684082,-0.0559592358767986,,0.151780605316162,0.722711324691772,0.0,0.310428500175476,1.21379792690277
+InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,7.11111116409302,0.0,0.0,-0.228743344545364,0.0,0.0,0.0,10.4956674575806,2.72222232818604,8.15992832183838,2.0,0.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0680413842201233,0.0,0.224194183945656,0.0,11.1599283218384,-0.219010308384895,107.639999389648,0.015625,0.20412415266037,0.0,0.0234375,0.866025388240814
+InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0164902284741402,0.0,46.2580909729004,-0.00670298840850592,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,0.0,10.7127532958984,-0.0112892696633935,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,4.16666650772095,0.0,6.0,0.0,0.0,0.0,,3.0,2.22222232818604,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,6.0,0.0,0.0,0.0370370373129845,0.0,,0.0,0.0
+InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,5.14285707473755,0.20412415266037,0.0,-0.0572047531604767,0.0,0.492799282073975,0.0,6.66045999526978,1.23966944217682,0.0,0.666666686534882,1.0,0.100592233240604,0.0,0.0,0.0,0.0,0.173800349235535,0.433012694120407,0.5,0.272739320993423,0.0,8.54893779754639,-0.153966680169106,26.2999992370605,0.131094351410866,0.144337564706802,0.0,0.0294627826660872,1.2546010017395
+InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,10.0,0.0,0.0,0.0811028182506561,1.0,0.0,1.0,11.2696714401245,5.76000022888184,11.6014852523804,5.53086423873901,3.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.31037068367004,0.240894138813019,1.0,13.0433835983276,-0.0702354088425636,73.129997253418,0.0,0.0,1.0,0.0,0.61237245798111
+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%2C1-4H3,17.4156379699707,0.25,3.0,-0.232138082385063,9.0,0.546985328197479,0.0,52.3180313110352,6.3106575012207,53.0325355529785,2.82333326339722,0.0,0.168203353881836,7.0,13.1870088577271,0.0,0.0,0.0,0.224656850099564,17.2723503112793,0.557066082954407,0.0,26.6833953857422,-0.210522040724754,38.7700004577637,0.0768057405948639,0.607585906982422,1.0,0.170689880847931,2.55581068992615
+InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0965122357010841,0.0,5.13445711135864,-0.0441818237304688,44.0800018310547,0.0,0.0,0.0,0.0,0.577350258827209
+InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,10.0833330154419,0.0,6.0,-0.0473261401057243,0.0,0.666666686534882,0.0,90.6973724365234,3.3950617313385,69.986946105957,1.5625,0.0,0.482142865657806,6.0,9.1254653930664,0.0,0.0,0.0,0.0370370373129845,0.0,0.189304560422897,0.0,58.2765197753906,-3.46944695195361e-18,0.0,0.015625,0.222222223877907,0.0,0.106302507221699,1.15470051765442
+InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.125,0.0,6.0,-0.00136178592219949,0.0,0.0,0.0,14.8069496154785,2.51999998092651,5.90347480773926,1.79999995231628,0.0,0.0,2.0,0.333333343267441,0.0,0.0,0.0,0.0833333358168602,5.65685415267944,0.0509229935705662,0.0,23.4255065917969,-0.0152897946536541,0.0,0.0277777779847383,0.16666667163372,0.0,0.0629940778017044,0.577350258827209
+InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,6.0,0.0,0.0,0.111502200365067,0.0,0.333333343267441,0.0,10.0081768035889,2.22222232818604,0.0,3.0,0.0,0.00510204071179032,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.3345066010952,0.0,12.0081768035889,-0.111502200365067,0.0,0.0,0.0,0.0,0.0,0.666666686534882
+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%2C1-6H3,22.0416660308838,0.20412415266037,6.0,-0.0149074355140328,3.0,0.367851138114929,0.0,31.6641845703125,10.87109375,27.9962768554688,8.79238796234131,4.0,0.225261896848679,0.0,1.97008371353149,0.0,0.0,0.0,0.0589255653321743,12.6900701522827,0.283362030982971,0.0,25.5489387512207,-0.17776820063591,26.2999992370605,0.0441941730678082,0.218443363904953,0.0,0.158098042011261,2.38962864875793
+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%2C1-2H3,16.3718814849854,0.0,10.0,-0.00503200432285666,2.0,0.191638320684433,0.0,31.3283672332764,7.85204076766968,28.6641845703125,4.25,2.0,0.090175561606884,4.0,5.00828838348389,0.0,0.0,0.0,0.16666667163372,21.1690063476562,0.112795472145081,0.0,21.5489387512207,-0.0354328788816929,40.4599990844727,0.0555555559694767,0.262891709804535,0.0,0.0526229776442051,1.18284916877747
+InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,9.09090900421143,0.0,1.0,-0.34016889333725,0.0,0.389911323785782,0.0,34.5669479370117,3.1640625,46.0954704284668,1.60000002384186,0.0,0.193225711584091,0.0,6.33538293838501,2.0,0.0,0.0294627826660872,0.281063169240952,0.0,0.499897450208664,0.0,36.4616661071777,-0.27748766541481,46.5299987792969,0.0756222903728485,0.462506860494614,0.0,0.106373578310013,1.10829901695251
+InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,10.0833330154419,0.0,5.0,-0.0894711911678314,0.0,0.232307806611061,1.0,17.7124824523926,4.88888883590698,13.4354858398438,2.77777767181396,0.0,0.0356269292533398,1.0,1.0,0.0,0.0,0.0,0.102062076330185,4.74510288238525,0.184992045164108,1.0,14.2689142227173,-0.0959643051028252,49.7400016784668,0.0320750139653683,0.0589255653321743,1.0,0.0160375069826841,0.594819009304047
+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%2C1-2H3,12.4567470550537,0.0,8.0,-0.00530712259933352,0.0,0.416666656732559,0.0,24.9971122741699,5.10416650772095,16.3323707580566,2.83111119270325,0.0,0.124002821743488,6.0,5.26933193206787,0.0,0.0,0.0,0.136082768440247,15.0080585479736,0.0316393189132214,0.0,16.7199764251709,-0.0131299579516053,52.0400009155273,0.0481125228106976,0.350732952356339,0.0,0.0999465584754944,1.27614235877991
+InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,12.4567470550537,0.0,0.0,0.265766769647598,6.0,0.25,0.0,25.3171653747559,5.10416650772095,22.1558494567871,3.02972650527954,0.0,0.0205692183226347,5.0,3.95055055618286,0.0,0.0,0.0340206921100616,0.20412415266037,6.12046384811401,0.378622680902481,0.400000005960464,19.4033718109131,-0.181241571903229,84.7399978637695,0.0466586165130138,0.446958005428314,0.0,0.071328766644001,1.41068363189697
+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%2C1-6H3,25.2622222900391,0.333333343267441,2.0,-0.0712261125445366,4.0,2.00703620910645,0.0,60.7914581298828,10.0799999237061,57.5659294128418,5.25777769088745,4.0,0.592445373535156,0.0,5.91002893447876,3.0,0.0,0.127240225672722,0.383276641368866,11.9873542785645,1.01156651973724,0.0,34.7812728881836,-0.495826661586761,105.529998779297,0.225366085767746,0.594116032123566,1.0,0.301487296819687,3.27943897247314
+InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,12.0,0.0,1.0,-0.0232883598655462,0.0,0.117851130664349,0.0,30.0654010772705,6.50887584686279,21.4668483734131,5.32544374465942,3.0,0.167705103754997,0.0,0.333333343267441,0.0,0.0,0.0,0.0,2.48111128807068,0.125866040587425,0.0,32.3282470703125,-0.0807284787297249,60.6300010681152,0.0,0.0,1.0,0.0,0.810617208480835
+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%2C1H3,13.0666666030884,0.0,3.0,-0.0802186280488968,2.0,0.117851130664349,1.0,19.3252010345459,7.30246925354004,15.0482978820801,5.03999996185303,3.0,0.0240562614053488,1.0,1.0,0.0,0.0,0.0,0.102062076330185,6.55071020126343,0.266263484954834,0.755928933620453,17.6289024353027,-0.103478603065014,62.6300010681152,0.0248451996594667,0.0589255653321743,1.0,0.0124225998297334,0.6910440325737
+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%2C8-9H2,17.8111991882324,0.0,0.0,0.475537300109863,4.0,0.284517794847488,1.0,35.807933807373,8.39273357391357,30.2314853668213,4.9886622428894,6.0,0.0205692183226347,2.0,1.55034387111664,1.0,0.482744693756104,0.071288488805294,0.485744595527649,8.80964183807373,0.909408450126648,1.02598559856415,29.0867671966553,-0.510808706283569,,0.138733416795731,0.586881160736084,2.0,0.113020822405815,1.51474142074585
+InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,6.125,0.0,6.0,0.0,0.0,0.0,0.0,7.0,3.11111116409302,3.0,1.79999995231628,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.96540641784668,0.0,0.0,8.0,0.0,0.0,0.0320750139653683,0.0721687823534012,0.0,0.0185185186564922,0.20412415266037
+InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,8.0,0.0,0.0,-0.0414497964084148,0.0,0.0,1.0,9.67194080352783,5.14285707473755,8.67194080352783,5.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.146802678704262,0.0,14.847728729248,-0.115468233823776,63.189998626709,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,8.0,0.0,0.0,-0.0823924243450165,0.0,0.16666667163372,1.0,10.2421007156372,3.9375,7.15830421447754,2.8125,1.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.157892808318138,1.0,10.6289024353027,-0.112662121653557,76.75,0.0,0.0,1.0,0.0,0.5
+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%29,14.9173555374146,0.0,8.0,-0.0616745948791504,0.0,0.386082768440247,0.0,37.6894989013672,6.40582704544067,34.6864929199219,3.12244892120361,0.0,0.120307885110378,5.0,5.97347211837769,1.0,0.0,0.0360843911767006,0.343013048171997,12.4941129684448,0.419694006443024,0.0,28.7566547393799,-0.197877764701843,84.1800003051758,0.105281695723534,0.538794755935669,0.0,0.139730125665665,1.30274939537048
+InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.0,0.0,0.0,-0.0688305199146271,1.0,0.0,1.0,7.32864665985107,5.14285707473755,5.0517430305481,5.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.147763907909393,1.0,10.2689142227173,-0.063737653195858,52.9000015258789,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,10.0833330154419,0.144337564706802,0.0,-0.214201137423515,0.0,0.27629292011261,0.0,24.3644351959229,4.296875,16.4278030395508,2.25,4.0,0.0750375315546989,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.66655707359314,0.0,21.1082782745361,-0.601608991622925,57.810001373291,0.0456435456871986,0.0510310381650925,1.0,0.0306339431554079,0.946923434734344
+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%29,13.4320983886719,0.0,0.0,0.266496360301971,4.0,0.25,1.0,28.6263103485107,6.25,28.0518188476562,3.48444437980652,0.0,0.0239986199885607,4.0,2.52506470680237,0.0,0.0,0.113077633082867,0.287457466125488,6.06319618225098,0.490651518106461,0.458566069602966,27.6655807495117,-0.26998382806778,144.710006713867,0.111281804740429,0.474854648113251,0.0,0.113859154284,1.03745746612549
+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%29,11.0769233703613,0.0,6.0,-0.00546349631622434,0.0,0.0,0.0,15.4948320388794,5.671875,13.4948320388794,4.15224933624268,1.0,0.0,2.0,0.965489387512207,0.0,0.0,0.0,0.0833333358168602,6.74402570724487,0.281137883663177,0.0,15.2689142227173,-0.185910761356354,65.3399963378906,0.0277777779847383,0.117851130664349,0.0,0.0252291187644005,0.81649661064148
+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%2C1-3H3,23.7283954620361,0.278838753700256,5.0,0.0683135539293289,9.0,1.59919655323029,0.0,78.5265960693359,8.29369831085205,81.5191421508789,3.22222232818604,8.0,1.00078225135803,0.0,10.2642030715942,6.0,0.0,0.0867033451795578,0.605919063091278,25.1329002380371,0.768288135528564,0.0,36.6468124389648,-0.299510478973389,,0.384256362915039,1.60370373725891,0.0,0.926156997680664,3.29683494567871
+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%29,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,4.15879011154175,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.113729648292065,0.0,98.2289352416992,-0.084744393825531,0.0,0.0,0.0,0.0,0.0,0.577350258827209
+InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.484375,0.0,12.0,-0.00263429433107376,0.0,0.0,0.0,25.3438816070557,5.36507940292358,15.6719408035278,3.5,0.0,0.0,4.0,1.53261888027191,0.0,0.0,0.0,0.16666667163372,12.3619976043701,0.0403576269745827,0.0,21.847728729248,-0.0137823885306716,77.3399963378906,0.0555555559694767,0.284517794847488,0.0,0.100116394460201,0.98559856414795
+InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,9.55102062225342,0.0,6.0,0.0217187218368053,1.0,0.201184466481209,0.0,19.3246440887451,4.02216053009033,13.6604595184326,1.91999995708466,1.0,0.0387340895831585,3.0,2.94168281555176,1.0,0.0,0.0294627826660872,0.234708055853844,9.72190475463867,0.38530245423317,0.0,15.3234071731567,-0.269063860177994,38.689998626709,0.0580769516527653,0.301472395658493,0.0,0.061677772551775,0.735702276229858
+InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,4.16666650772095,0.0,3.0,0.00331744039431214,0.0,0.0,0.0,3.16618514060974,2.22222232818604,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0791397169232368,0.0,6.35998821258545,-0.0437007546424866,12.8900003433228,0.0286887660622597,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,8.10000038146973,0.0,5.0,-0.00380472932010889,0.0,0.232307806611061,0.0,13.8269233703613,3.40828394889832,10.1587371826172,1.99111115932465,0.0,0.0480260848999023,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.0564448907971382,0.0,11.9089260101318,-0.00296586193144321,34.1399993896484,0.0277777779847383,0.131445854902267,0.0,0.0402003787457943,0.705118358135223
+InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0976382568478584,0.0,133.774276733398,-0.073228694498539,0.0,0.0,0.0,0.0,0.0,0.577350258827209
+InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,5.14285707473755,0.25,0.0,-0.0864193812012672,1.0,0.0,0.0,5.32836771011353,1.5,0.0,1.1851851940155,3.0,0.0,0.0,0.0,0.0,0.0,0.125156536698341,0.25,0.0,0.27516970038414,0.0,15.4511604309082,-0.162889316678047,,0.102189891040325,0.125,0.0,0.0208594240248203,1.20710682868958
+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%29,11.0769233703613,0.0,7.0,0.0268169119954109,0.0,0.16666667163372,0.0,17.7670211791992,5.02422142028809,11.6604595184326,3.70370364189148,0.0,0.0166666675359011,3.0,2.10257887840271,0.0,0.0,0.0,0.0680413842201233,9.3907413482666,0.318831235170364,0.0,16.0978755950928,-0.13157656788826,77.7600021362305,0.0240562614053488,0.184195280075073,0.0,0.0354054644703865,1.08377695083618
+InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,9.09090900421143,0.288675129413605,5.0,0.00722408667206764,0.0,0.436886727809906,0.0,20.670093536377,3.1640625,15.1608924865723,2.21453285217285,0.0,0.15211795270443,2.0,1.0,0.0,0.0,0.0,0.0833333358168602,4.29827976226807,0.169199109077454,0.0,19.036678314209,-0.0841917917132378,68.5400009155273,0.0277777779847383,0.125,0.0,0.0518641658127308,1.71957874298096
+InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,11.484375,0.0,12.0,-0.00537424627691507,0.0,0.0,1.0,19.6612949371338,5.91499996185303,14.1627397537231,3.5,0.0,0.0,3.0,0.965489387512207,0.0,0.0,0.0,0.185395404696465,10.1704950332642,0.073395237326622,0.0,16.4944458007812,-0.00834529846906662,41.4599990844727,0.0598527938127518,0.19001992046833,0.0,0.0423489958047867,0.61237245798111
+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%29,12.0714282989502,0.0,0.0,-0.01543696410954,1.0,0.298720806837082,2.0,24.1250953674316,5.18559551239014,23.8999347686768,2.53439998626709,1.0,0.11761175096035,0.0,2.38110160827637,2.0,0.333333343267441,0.0527046285569668,0.207336157560349,1.31037068367004,0.391011476516724,2.49804949760437,17.3488788604736,-0.272973328828812,83.0800018310547,0.102627165615559,0.332864671945572,2.0,0.119389027357101,0.95430064201355
+InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,0.0,0.0,0.0165898129343987,0.0,0.0,0.0,44.2580909729004,3.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946,0.0,90.5161819458008,-0.0165898129343987,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,6.0,0.0,0.0,-3.46944695195361e-18,1.0,0.0,0.0,23.3289813995361,3.20000004768372,8.71275329589844,3.0,2.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.0,0.149364098906517,0.0,29.1382598876953,-0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,7.63888883590698,0.0,6.0,0.081031359732151,1.0,0.0,0.0,11.7707452774048,3.59999990463257,7.66418409347534,2.5,2.0,0.0,1.0,0.333333343267441,1.0,0.0,0.0,0.185395404696465,5.79553556442261,0.332309752702713,0.0,12.5489377975464,-0.144942864775658,21.7600002288818,0.0561312772333622,0.19001992046833,0.0,0.0408723466098309,0.40824830532074
+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%29,9.09090900421143,0.0,2.0,-0.0777667835354805,2.0,0.0,0.0,16.5023097991943,4.13265323638916,17.113899230957,2.84444451332092,2.0,0.0,3.0,1.5,0.0,0.0,0.0,0.0680413842201233,4.24583578109741,0.214425042271614,0.0,18.6221981048584,-0.158298835158348,84.8099975585938,0.0144337564706802,0.184195280075073,0.0,0.0360260978341103,0.78147441148758
+InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,8.10000038146973,0.0,5.0,0.0512384288012981,0.0,0.117851130664349,0.0,13.5500202178955,3.40828394889832,7.83064794540405,1.99111115932465,0.0,0.0196418557316065,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.1712396889925,0.0,11.1344566345215,-0.0904800891876221,35.25,0.0240562614053488,0.184195280075073,0.0,0.0477660782635212,0.6910440325737
+InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,12.0,0.0,0.0,-0.135909050703049,1.0,0.117851130664349,1.0,16.4330615997314,6.50887584686279,17.6776180267334,5.32544374465942,2.0,0.0176776703447104,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.81649661064148,0.153768226504326,2.37841415405273,16.123348236084,-0.0882842466235161,102.690002441406,0.0,0.0,1.0,0.0,0.810617208480835
+InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,9.0,0.0,0.0,-0.083023726940155,1.0,0.16666667163372,1.0,11.4082860946655,4.83950614929199,9.32448959350586,3.55555558204651,2.0,0.0158113874495029,0.0,0.0,0.0,0.0,0.0,0.0,0.81649661064148,0.157817736268044,1.0,11.6289024353027,-0.112797528505325,76.75,0.0,0.0,1.0,0.0,0.5
+InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,10.5155553817749,0.0,6.0,0.0758760347962379,2.0,0.334355771541595,0.0,22.0485763549805,4.24489784240723,17.8269233703613,2.02040815353394,1.0,0.141617596149445,1.0,1.31037068367004,1.0,1.0,0.040824830532074,0.383125245571136,6.64172744750977,0.227519884705544,0.0,15.4944448471069,-0.0806781351566315,23.5499992370605,0.150803759694099,0.494860619306564,2.0,0.161230936646461,0.941632390022278
+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%29,20.3136005401611,0.0,4.0,-0.0740996673703194,1.0,0.232307806611061,2.0,47.460319519043,10.222222328186,48.7376441955566,6.68244552612305,4.0,0.104443646967411,3.0,6.06963872909546,2.0,0.0,0.0,0.136082768440247,11.4985065460205,0.514551281929016,0.0,40.8293952941895,-0.298069924116135,114.540000915527,0.0535190440714359,0.348461717367172,0.0,0.141539007425308,1.58041763305664
+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,13.9591836929321,0.0,14.0,0.0234450977295637,0.0,0.219821989536285,1.0,30.7133178710938,6.63520431518555,24.7133178710938,3.36596059799194,0.0,0.0533698499202728,3.0,4.50879764556885,0.0,0.0,0.0,0.240950956940651,16.1034393310547,0.189789593219757,0.0,20.4944458007812,-0.0334065705537796,41.4599990844727,0.080686129629612,0.352613568305969,0.0,0.0878422856330872,0.878658592700958
+InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,7.11111116409302,0.0,5.0,0.000553774007130414,1.0,0.16666667163372,0.0,9.66418361663818,3.23966932296753,5.66418409347534,2.0,0.0,0.0430331490933895,1.0,1.0,1.0,0.0,0.0,0.102062076330185,4.74510288238525,0.0800809487700462,0.0,9.77446937561035,-0.0296673346310854,20.2299995422363,0.0320750139653683,0.0589255653321743,0.0,0.0185185186564922,0.5
+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%2C1H3,15.2702331542969,0.0,2.0,-0.390155106782913,6.0,0.563091933727264,0.0,50.6418380737305,5.5,53.1858177185059,2.08284020423889,2.0,0.200447961688042,5.0,21.3672943115234,4.0,0.0,0.162714943289757,0.661460280418396,16.7302055358887,0.874386966228485,0.0,27.6468143463135,-0.426560372114182,71.0599975585938,0.263788491487503,1.16455733776093,0.0,0.357752442359924,1.71298611164093
+InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.129209727048874,0.0,62.6835975646973,-0.09635528922081,0.0,0.0,0.0,0.0,0.0,0.577350258827209
+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%29,12.4567470550537,0.0,0.0,0.115901544690132,3.0,0.25,0.0,26.1480922698975,5.10416650772095,23.4019985198975,3.02972650527954,0.0,0.0257944501936436,2.0,3.95055055618286,1.0,0.0,0.0340206921100616,0.20412415266037,3.99735641479492,0.464304894208908,0.536342144012451,20.4833354949951,-0.300445646047592,,0.0528985671699047,0.446958005428314,0.0,0.0679118558764458,1.41068363189697
+InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,7.0,0.25,0.0,-0.152551680803299,0.0,0.0,0.0,7.32836771011353,2.34375,1.0,2.66666674613953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.423558920621872,0.0,14.9738206863403,-0.336556941270828,45.3400001525879,0.0,0.0,0.0,0.0,1.20710682868958
+InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.146240457892418,0.0,27.1382598876953,-0.109680347144604,0.0,0.0,0.0,0.0,0.0,0.577350258827209
+InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,14.0,0.0,0.0,-0.0256960652768612,8.0,0.0,1.0,12.9965543746948,11.0769233703613,10.6644620895386,11.0,9.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0618683211505413,1.0,15.4944448471069,-0.0366798937320709,32.6699981689453,0.0,0.0,1.0,0.0,0.288675129413605
+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%29,17.4156379699707,0.0680413842201233,4.0,0.0280036497861147,3.0,0.983764111995697,0.0,57.165340423584,5.75,56.5798225402832,2.19809699058533,2.0,0.352926284074783,0.0,16.2191200256348,3.0,0.0,0.143905058503151,1.08718776702881,6.89236164093018,0.850003778934479,0.333333343267441,29.3122978210449,-0.452351659536362,147.880004882812,0.58327841758728,2.27339005470276,1.0,0.980404198169708,2.37026929855347
+InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,6.125,0.0,0.0,0.0120705673471093,0.0,0.0,1.0,10.1100187301636,3.11111116409302,5.77764797210693,1.79999995231628,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.102062076330185,0.0,0.0928518250584602,1.0,15.6221981048584,-0.0431623421609402,57.9700012207031,0.136930644512177,0.0721687823534012,1.0,0.0612372420728207,0.20412415266037
+InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.0,0.0,0.0,0.111502200365067,0.0,0.333333343267441,0.0,10.0081768035889,2.22222232818604,0.0,3.0,0.0,0.00510204071179032,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.3345066010952,0.0,12.0081768035889,-0.111502200365067,0.0,0.0,0.0,0.0,0.0,0.666666686534882
+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%29,49.4343185424805,1.15470051765442,26.0,-0.122197970747948,0.0,2.47303819656372,2.0,148.746276855469,19.0768928527832,164.513732910156,11.0048208236694,0.0,0.536275088787079,14.0,0.0,0.0,0.0,0.0,0.33791571855545,37.7282447814941,1.54294872283936,0.0,99.0624465942383,-0.630253970623016,404.420013427734,0.125863581895828,0.897162735462189,0.0,0.273863315582275,8.67250442504883
+InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.16666650772095,0.0,0.0,0.00833440199494362,0.0,0.0,0.0,2.0,1.63265311717987,0.0,0.979591846466064,2.0,0.0,0.0,0.0,1.0,0.0,0.0721687823534012,0.144337564706802,1.0,0.126900359988213,0.0,6.71997594833374,-0.0846203714609146,25.7800006866455,0.0721687823534012,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,7.0,0.0,0.0,-0.0203725434839725,0.0,0.0,1.0,6.99655437469482,4.16666650772095,3.66418385505676,2.66666674613953,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0585289783775806,1.0,8.49444484710693,-0.0320381671190262,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,0.0,0.0,0.0448405742645264,0.0,0.333333343267441,0.0,34.8510131835938,2.22222232818604,0.0,3.0,0.0,0.413265317678452,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.134521722793579,0.0,36.8510131835938,-0.0448405742645264,0.0,0.0,0.0,0.0,0.0,0.666666686534882
+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%29,43.5754089355469,0.78147441148758,27.0,0.0667069405317307,0.0,1.69048857688904,3.0,120.709259033203,18.0926647186279,123.27668762207,10.9936227798462,0.0,0.401662617921829,14.0,17.0322761535645,0.0,0.0,0.0,0.413860529661179,40.2944183349609,0.904663622379303,0.0,81.5679016113281,-0.420519858598709,243.429992675781,0.145334750413895,0.846838653087616,0.0,0.269423484802246,6.67361116409302
+InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,10.0833330154419,0.0,0.0,-0.252439826726913,2.0,0.0,0.0,14.9925518035889,4.296875,15.2093982696533,3.515625,1.0,0.0,0.0,2.38110160827637,3.0,0.0,0.0,0.0680413842201233,2.30940103530884,0.582213878631592,0.0,15.0978765487671,-0.398548871278763,44.7599983215332,0.0226804614067078,0.184195280075073,0.0,0.0546201802790165,1.18972265720367
+InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,7.11111116409302,0.0,4.0,0.00116423820145428,0.0,0.16666667163372,0.0,10.498556137085,2.72222232818604,4.33237028121948,1.70414197444916,0.0,0.0481125228106976,3.0,1.65096366405487,0.0,0.0,0.0,0.0680413842201233,5.85380077362061,0.0171017944812775,0.0,9.35998821258545,-0.00756432581692934,26.0200004577637,0.0240562614053488,0.20412415266037,0.0,0.0620014108717442,0.760079681873322
+InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,11.0,0.0,0.0,0.080247737467289,1.0,0.0,1.0,14.3762331008911,6.69421482086182,13.1549510955811,5.28925609588623,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,2.14913988113403,0.345785915851593,1.0,14.8178520202637,-0.0820218622684479,93.3600006103516,0.0,0.0,1.0,0.0,0.492799282073975
+InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,5.0,0.0,0.0,-0.0687064453959465,0.0,0.0,0.0,5.90347480773926,4.0,8.71275329589844,4.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.28129854798317,0.0,21.1999759674072,-0.241093024611473,9.22999954223633,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,11.0,0.0,0.0,-0.0670111775398254,0.0,0.117851130664349,2.0,15.2938442230225,6.69421482086182,14.708324432373,4.44444465637207,3.0,0.0141421351581812,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.305188626050949,1.41421353816986,14.4033708572388,-0.188027054071426,85.4899978637695,0.0,0.0,1.0,0.0,0.402368932962418
+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%2922,19.3263893127441,0.0,12.0,-0.0133869862183928,0.0,1.20315861701965,0.0,537.89453125,7.08692455291748,493.314270019531,3.2544379234314,0.0,2.12901735305786,12.0,22.3797340393066,0.0,0.0,0.0,0.0740740746259689,0.0,0.318356186151505,0.0,456.355377197266,-0.0405459180474281,9.22999954223633,0.03125,0.422748655080795,0.0,0.319626659154892,2.19666647911072
+InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,10.0,0.0,0.0,0.0137762976810336,1.0,0.0,1.0,10.3244895935059,7.11111116409302,7.57763814926147,7.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.59054148197174,0.35296893119812,0.0,13.0433835983276,-0.100357033312321,78.7600021362305,0.0,0.0,0.0,0.0,0.288675129413605
+InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,11.0,0.176776692271233,0.0,-0.253500878810883,0.0,0.0,0.0,22.4316387176514,4.79289960861206,22.2203903198242,4.44444465637207,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.62253075838089,0.0,35.1737976074219,-0.606948912143707,54.5699996948242,0.0,0.0,0.0,0.0,1.33502495288849
+InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,7.0,0.0,0.0,0.0271127112209797,0.0,0.0,1.0,6.38383531570435,4.16666650772095,4.21764993667603,3.83999991416931,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.158046767115593,1.0,9.26891422271729,-0.059879194945097,52.9000015258789,0.0,0.0,1.0,0.0,0.288675129413605
+InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.0,0.0,1.0,-0.0365978591144085,0.0,0.0,0.0,5.90347480773926,4.0,8.71275329589844,4.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,0.0,20.4255065917969,-0.0332078598439693,0.0,0.0,0.0,0.0,0.0,0.0
+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%29,14.0625,0.0,8.0,0.0099865747615695,0.0,0.232307806611061,0.0,42.4919700622559,6.66666650772095,47.0218544006348,4.42361116409302,0.0,0.0748741030693054,2.0,3.71151256561279,0.0,0.0,0.0,0.0833333358168602,10.4897899627686,0.501053929328918,0.0,62.3559684753418,-0.214857488870621,63.5999984741211,0.0277777779847383,0.107038088142872,0.0,0.0252291187644005,1.20719146728516
+InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,9.0,0.0,2.0,-0.0338809154927731,0.0,0.0,1.0,9.32892513275146,6.125,7.99655437469482,4.5,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0672189965844154,1.0,10.4944448471069,-0.0429956614971161,32.6699981689453,0.0,0.0,1.0,0.0,0.20412415266037
+InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,8.0,0.0,0.0,0.0180034972727299,1.0,0.0,1.0,7.55002069473267,3.9375,6.38383531570435,5.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.148202463984489,1.0,10.2689142227173,-0.0514361634850502,52.9000015258789,0.0,0.0,1.0,0.0,0.696923434734344
+InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,8.10000038146973,0.0,0.0,-0.232845887541771,1.0,0.117851130664349,2.0,15.40456199646,3.40828394889832,10.4862394332886,1.99111115932465,2.0,0.0129099441692233,0.0,0.5,0.0,0.0,0.0,0.0680413842201233,2.14913988113403,0.327274858951569,1.41421353816986,13.4033708572388,-0.223497062921524,82.3300018310547,0.025000000372529,0.184195280075073,1.0,0.032566886395216,0.6910440325737
+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%29,11.0769233703613,0.0,6.0,-0.0961920469999313,0.0,0.235702261328697,0.0,20.730676651001,5.02422142028809,13.1144771575928,3.70370364189148,0.0,0.0456435456871986,2.0,0.965489387512207,0.0,0.0,0.0,0.0833333358168602,6.29469060897827,0.261200189590454,0.5,22.2071990966797,-0.227284252643585,32.3400001525879,0.0277777779847383,0.142258897423744,1.0,0.0453859269618988,1.0618349313736
+InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,0.0,18.4255065917969,-0.0697282329201698,0.0,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,17.0,0.70710676908493,0.0,0.00148752145469189,4.0,0.0,1.0,20.8196353912354,7.43801641464233,19.8196353912354,12.25,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.571073532104492,1.0,27.5067100524902,-0.34615957736969,32.6699981689453,0.0,0.0,1.0,0.0,3.32544445991516
+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%2C1-2H3,18.3402652740479,0.0,10.0,0.190553590655327,0.0,0.25,2.0,37.7642250061035,9.33333301544189,35.9856605529785,4.75,0.0,0.0582068078219891,6.0,5.26933193206787,0.0,0.0,0.0,0.136082768440247,16.784143447876,0.773589551448822,0.0,25.8178520202637,-0.5117227435112,77.3199996948242,0.0481125228106976,0.271017521619797,0.0,0.0652146935462952,1.0
+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%29,13.4320983886719,0.0,0.0,-0.234380409121513,3.0,0.437684178352356,0.0,35.1358375549316,5.32544374465942,29.1673641204834,2.55999994277954,2.0,0.111196331679821,0.0,5.9316611289978,5.0,0.0,0.0453609228134155,0.326092690229416,4.27112150192261,0.764472544193268,1.0,22.3122978210449,-0.429035246372223,141.300003051758,0.115754850208759,0.601661562919617,1.0,0.145443856716156,1.34810972213745
+InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,9.09090900421143,0.0,0.0,0.0512915141880512,2.0,0.272165536880493,1.0,16.6889133453369,3.59999990463257,10.5227279663086,1.9753086566925,2.0,0.210818514227867,0.0,0.5,2.0,0.333333343267441,0.0,0.0555555559694767,2.30940103530884,0.157453954219818,1.0,12.8544330596924,-0.0850270092487335,35.9099998474121,0.0333333350718021,0.205950379371643,2.0,0.114907123148441,0.867978751659393
+InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,7.0,0.0,0.0,-0.0162322614341974,2.0,0.235702261328697,0.0,7.49455308914185,3.06122446060181,2.66418385505676,2.66666674613953,1.0,0.0304290316998959,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0654371082782745,0.0,8.90892601013184,0.00733331497758627,34.1399993896484,0.0,0.0,0.0,0.0,0.569035589694977
+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%2C1H3,17.8111991882324,0.0,12.0,-0.0513858273625374,3.0,0.433583050966263,0.0,41.7613372802734,8.39273357391357,42.7606887817383,3.81944441795349,3.0,0.10667135566473,2.0,4.68954133987427,1.0,1.0,0.0288675129413605,0.451859205961227,18.2539119720459,0.333959251642227,0.0,25.268913269043,-0.116292379796505,40.6199989318848,0.137000188231468,0.63146436214447,2.0,0.149133294820786,1.07653844356537
+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,17.4156379699707,0.0680413842201233,14.0,-0.0209609065204859,0.0,0.611773610115051,0.0,48.317195892334,6.95749998092651,47.9851036071777,3.02140307426453,0.0,0.190074488520622,6.0,6.37087631225586,0.0,0.0,0.0255155190825462,0.492833852767944,25.5196952819824,0.378451496362686,0.0,27.0978755950928,-0.21822714805603,66.7600021362305,0.148728296160698,0.861536383628845,0.0,0.193665519356728,1.80543994903564
+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%29,13.4320983886719,0.0,0.0,0.246934324502945,4.0,0.25,0.0,28.0728435516357,5.76000022888184,30.5556964874268,3.48444437980652,0.0,0.0239986199885607,4.0,2.52506470680237,0.0,0.125,0.113077633082867,0.287457466125488,5.69378614425659,0.438662737607956,1.24957597255707,26.89111328125,-0.223808884620667,115.360000610352,0.111281804740429,0.464041620492935,1.0,0.113859154284,1.44570577144623
+InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,4.16666650772095,0.0,0.0,-0.0263363141566515,2.0,0.0,0.0,2.33209204673767,1.25,1.33209192752838,0.75,1.0,0.0,0.0,0.5,1.0,0.0,0.117354027926922,0.16666667163372,2.0,0.272486239671707,0.0,7.54893827438354,-0.140153273940086,26.2999992370605,0.0340206921100616,0.0,0.0,0.0,0.577350258827209
+InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,10.0,0.0,2.0,0.0163557380437851,0.0,0.0,1.0,10.8823909759521,5.76000022888184,10.8821125030518,5.53086423873901,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.31037068367004,0.199586123228073,1.0,12.2689142227173,-0.055811945348978,49.7400016784668,0.0,0.0,1.0,0.0,0.61237245798111
+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%29,14.4099721908569,0.0,1.0,0.0113497218117118,6.0,0.370790809392929,0.0,26.5383224487305,6.43787002563477,27.8153190612793,3.75,0.0,0.0419318825006485,3.0,4.11402320861816,0.0,0.0,0.0733043998479843,0.234708055853844,10.751633644104,0.514703989028931,0.0,22.592321395874,-0.246210396289825,116.180000305176,0.0544982254505157,0.339345902204514,0.0,0.0521887913346291,1.34020686149597
+InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,12.0714282989502,0.0,5.0,0.0253563448786736,2.0,0.343418926000595,1.0,21.7124824523926,5.77777767181396,17.7124824523926,3.27272725105286,0.0,0.124845199286938,1.0,2.38110160827637,2.0,0.0,0.0,0.102062076330185,5.88526725769043,0.149289771914482,1.0,16.268913269043,-0.0553907789289951,52.9000015258789,0.0320750139653683,0.0589255653321743,1.0,0.0185185186564922,0.787269115447998
+InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,11.0769233703613,0.0,5.0,0.00485660415142775,0.0,0.429300367832184,0.0,22.6538467407227,4.48148155212402,20.6774616241455,2.47933888435364,0.0,0.086066298186779,3.0,2.38110160827637,0.0,0.25,0.0,0.0680413842201233,4.58575630187988,0.113428935408592,0.0,16.8178520202637,0.00162364356219769,68.2799987792969,0.0240562614053488,0.146608799695969,0.0,0.0455728359520435,1.13128232955933
+InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,5.14285707473755,0.0,6.0,-0.000180991701199673,0.0,0.0,,5.33237028121948,2.34375,1.16618525981903,1.5,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.102062076330185,3.04182171821594,0.0153829231858253,0.0,7.35998821258545,-0.00502963690087199,26.0200004577637,0.0320750139653683,0.102062076330185,,0.0185185186564922,0.288675129413605
+InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,10.0833330154419,0.176776692271233,6.0,0.0242553763091564,0.0,0.0833333358168602,0.0,19.2107582092285,4.296875,13.519003868103,2.49307489395142,0.0,0.0263523142784834,3.0,1.65096366405487,0.0,0.0,0.0456435456871986,0.253436774015427,5.85380077362061,0.229153513908386,0.0,15.0433835983276,-0.0825120359659195,69.3899993896484,0.0735306888818741,0.244929805397987,0.0,0.0750136449933052,1.46423423290253
+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%2C5-8H2,11.1111106872559,0.0,6.0,0.11322183907032,2.0,0.0,0.0,20.5414905548096,5.10416650772095,17.1028366088867,3.76923084259033,4.0,0.0,2.0,1.53261888027191,2.0,0.0,0.0,0.25,10.8086843490601,0.666455984115601,0.0,19.0978755950928,-0.286281794309616,43.5200004577637,0.0758903026580811,0.353553384542465,0.0,0.0782360136508942,0.81649661064148
+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%29,12.0714282989502,0.0,0.0,-0.178969472646713,0.0,0.16666667163372,1.0,24.4680519104004,5.77777767181396,22.2126979827881,3.96000003814697,1.0,0.0263523142784834,0.0,1.19055080413818,0.0,0.0,0.079056940972805,0.151374712586403,2.22550916671753,0.306486457586288,0.721124768257141,23.89111328125,-0.209602192044258,131.570007324219,0.0748838111758232,0.232307806611061,0.0,0.0663094148039818,0.992799282073975
+InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,14.0,0.176776692271233,0.0,-0.0550851002335548,0.0,0.0,0.0,31.5213031768799,8.31999969482422,37.8250007629395,7.03999996185303,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.72691822052002,0.0,45.8865509033203,-0.600496709346771,54.5699996948242,0.0,0.0,0.0,0.0,0.926776707172394
+InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951,0.0,3.77446913719177,-0.0908664390444756,12.5299997329712,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,6.0,0.0,1.0,-0.00359480432234704,0.0,0.0,1.0,4.83597040176392,5.0,3.66978526115417,5.33333349227905,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.10820547491312,0.0,12.4877414703369,-0.0777033120393753,44.4500007629395,0.0,0.0,0.0,0.0,0.0
+InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,24.638671875,0.288675129413605,18.0,-0.116598188877106,0.0,0.783269762992859,0.0,59.4565315246582,10.7448015213013,60.392936706543,6.75,0.0,0.144504502415657,7.0,5.76800155639648,0.0,0.25,0.0,0.23814482986927,19.1076068878174,0.396994560956955,0.679617702960968,42.9889869689941,-0.116567030549049,155.089996337891,0.0801875367760658,0.329094469547272,0.0,0.0944978967308998,3.19487428665161
\ No newline at end of file
diff --git a/cv/data/datasets.yaml b/cv/data/datasets.yaml
index e28982c..ded298b 100644
--- a/cv/data/datasets.yaml
+++ b/cv/data/datasets.yaml
@@ -1,57 +1,45 @@
 {
-
-  "MDD": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"  #,
-#    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/",
-#    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/"
-  },
-  
   "FHM": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/68211",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/68229",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/68221",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/100",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/68226",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/68242"
-  },
-  
-  "RAT": {
-    "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/68251",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/68272",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/68262",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/107",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/68268",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/68286"
-  },
-
-  "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/68337",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/68353",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/68345",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/103",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/68350",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/68363"
+    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94027",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94028",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/6",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94029",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/46238",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94030",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94031"
   },
-
-  "LOAEL": {
-    "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
-    "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/68294",
-    "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/68313",
-    "topological": "http://toxcreate3.in-silico.ch:8080/dataset/68304",
-    "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/111",
-    "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/68310",
-    "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/68331"
-  }
-
+    "MDD": {
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/14"
+    },
+    "RAT": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94032",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94033",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/7",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94034",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/52151",
+      "training": "http://toxcreate3.in-silico.ch:8080/dataset/12",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94035",
+      "test": "http://toxcreate3.in-silico.ch:8080/dataset/13",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94036"
+    },
+    "LOAEL": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94037",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94038",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/9",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94039",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49285",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94040",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94041"
+    },
+    "MOU": {
+      "electronic,cpsa": "http://toxcreate3.in-silico.ch:8080/dataset/94042",
+      "topological": "http://toxcreate3.in-silico.ch:8080/dataset/94043",
+      "dataset": "http://toxcreate3.in-silico.ch:8080/dataset/8",
+      "joelib": "http://toxcreate3.in-silico.ch:8080/dataset/94044",
+      "hybrid": "http://toxcreate3.in-silico.ch:8080/dataset/49337",
+      "training": "http://toxcreate3.in-silico.ch:8080/dataset/10",
+      "constitutional": "http://toxcreate3.in-silico.ch:8080/dataset/94045",
+      "test": "http://toxcreate3.in-silico.ch:8080/dataset/11",
+      "all_pc": "http://toxcreate3.in-silico.ch:8080/dataset/94046"
+    }
 }