path: root/cv/data/csv/RAT_topological.csv

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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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