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

SMILES,Kier3,VP-1,VC-3,SC-3,SCH-7,C1SP2,VP-2,VC-5,MDEO-11,C1SP3,VP-3,MDEC-22,MDEN-23,MDEC-23,ATSc1,VPC-4,MDEC-12,VP-4,ATSc2,ATSm1,TopoPSA,VPC-5,MDEC-13,MDEN-13,ATSc3,ATSm2,VPC-6,VP-6,ATSc4,fragC,ATSm3,VCH-6,C2SP2,ATSc5,VCH-7,ATSm4,C2SP3,ATSm5,Kier2,VP-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%2C1-4H3,10.0535392761,10.9991140366,0.6359192133,1.1518183947,0.0962250456,2.0,7.5755114555,0.0448895954,0.200000003,6.0,5.3537039757,16.3074645996,0.0,19.6782150269,0.5361791849,1.3689814806,8.3085203171,3.1779103279,-0.325496316,31.0978755951,52.5999984741,1.512426734,3.5320818424,0.0,0.1762672663,29.9925518036,1.4292377234,1.0693086386,-0.0790488273,3600.0400390625,37.5414886475,0.027777778,0.0,-0.2950065434,0.027777778,42.6492881775,12.0,43.9776573181,15.7889270782,18.1681632996
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,4.0,1.25,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.25,0.0,0.0,0.0,0.0673389584,0.0,0.0,0.0,-0.0168347396,4.7199759483,24.0599994659,0.0,0.0,0.0,-0.0336694792,3.6923584938,0.0,0.0,0.0168347396,109.0199966431,2.3323705196,0.0,0.0,0.0,0.0,1.0,0.0,0.0,3.0,3.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,2.3801653385,3.5150296688,0.1000000015,0.2041241527,0.0,0.0,2.44952631,0.0,0.0,2.0,1.6979255676,8.2548179626,1.0,0.0,0.058386106,0.1822461784,0.0,1.1356414557,-0.0322696194,10.4944448471,32.6699981689,0.2077350318,0.0,0.0,0.0290289689,10.2458248138,0.1822461784,0.5028473735,-0.0205108151,369.0299987793,11.2182073593,0.0,0.0,-0.0050232075,0.0,12.3289251328,4.0,4.9965543747,3.9200000763,5.5453162193
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,7.4243974686,8.9936704636,0.321975261,0.6666666865,0.3122854531,0.0,5.8550639153,0.055555556,0.0,8.0,3.8579616547,14.9108333588,0.0,11.9529457092,0.8761282563,0.7364990115,3.9379508495,2.5309453011,-0.5283897519,27.8723449707,46.1500015259,1.0230457783,1.0450431108,0.0,-0.088607423,28.3209190369,1.182113409,0.9746677876,0.3687128127,2473.0500488281,34.0953903198,0.0548540242,0.0,-0.2620586455,0.0733043998,32.8735809326,8.0,30.9851036072,12.368888855,14.9741163254
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.871111095,7.4872374535,3.9371774197,3.6405444145,2.2908651829,1.0,9.3219432831,4.80915308,0.0,2.0,9.7920207977,0.0,0.0,0.0,0.3462116122,13.6429405212,0.0,6.6742506027,-0.0114130769,70.9892730713,0.0,23.1522674561,2.7494592667,0.0,-0.1655722558,31.6621608734,39.0488357544,2.2137210369,-0.1794452071,457.0700073242,82.6533050537,0.5946366191,0.0,0.1845800132,2.3911540508,173.9209747314,3.0,128.642578125,2.7777776718,14.2217111588
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,1.4835590124,0.2708595991,2.0,0.0,0.0,0.9511879086,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.2694265544,0.0,0.0,0.0,-0.2074908465,14.2256288528,82.9800033569,0.0,0.0,0.0,0.0727775693,14.2255973816,0.0,0.0,0.0,16.0499992371,10.6468143463,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,2.5780336857
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,2.0860118866,7.0655851364,1.0105150938,1.5431425571,0.4539051354,0.0,5.9163937569,0.2621788681,0.200000003,0.0,4.4208607674,3.8198368549,0.0,14.0497217178,0.3361822963,2.1745648384,0.0,3.5825545788,-0.0354607627,107.4251098633,60.1599998474,3.440918684,0.0,0.0,-0.0117851291,33.1357192993,4.7415628433,1.4297157526,-0.1156917065,442.049987793,56.2714385986,0.0614449754,2.0,-0.1759275496,0.1735299379,76.1769180298,8.0,118.7563858032,5.080078125,12.7085199356
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,2.25,3.7550001144,0.5318645835,1.1862435341,0.1987416744,1.0,2.9761116505,0.101337567,0.5,0.0,1.9359744787,0.5,0.0,5.6762399673,0.3138681054,0.9480823874,0.0,1.1825541258,-0.0955173075,29.3344326019,63.3199996948,1.0911666155,0.0,0.0,0.0230470113,16.7338447571,1.3230996132,0.2287460864,-0.0850304142,157.0500030518,26.5779724121,0.020833334,0.0,-0.127967447,0.0696903542,30.8616981506,5.0,28.8221950531,3.8062283993,7.3552994728
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.4444444478,1.5504767895,0.0589255653,0.2886751294,0.0,1.0,0.97047019,0.0,0.0,1.0,0.5692359209,1.0,0.0,1.4142135382,0.2791802585,0.0833333358,0.0,0.0833333358,-0.1472356319,6.5489382744,26.2999992371,0.0,0.0,0.0,0.050748568,5.9962759018,0.0,0.0,-0.0431030579,61.0200004578,5.4386529922,0.0,0.0,0.0,0.0,1.3320919275,1.0,0.0,1.0,2.7307100296
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,,0.8123619556,0.0745356008,0.5773502588,0.0,0.0,0.4396839738,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0876120478,0.0,0.0,0.0,-0.0013504021,5.9089260101,45.8199996948,0.0,0.0,0.0,-0.0424556248,4.2731170654,0.0,0.0,0.0,24.0300006866,4.4386529922,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,2.2637102604
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.0,1.9842669964,0.1581138819,0.2886751294,0.0,0.0,1.1888275146,0.0,0.0,2.0,0.6823779345,0.0,0.0,1.0,0.0238622297,0.2288245559,1.4142135382,0.0707106814,0.0060373195,7.1344571114,32.5900001526,0.0707106814,1.4142135382,0.0,-0.0113967173,5.7196512222,0.0,0.0,-0.0061677848,166.0200042725,5.6644625664,0.0,1.0,-0.0004039325,0.0,4.8303689957,1.0,1.3320919275,3.2000000477,4.1015338898
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,1.7751479149,3.4806172848,0.2559016943,0.67453444,0.3299430609,0.0,2.3484146595,0.0447213612,0.0,2.0,1.5794998407,0.25,2.0068538189,2.6207413673,0.32803002,0.5215056539,0.4472135901,0.9872499108,-0.2498408109,15.9343976974,84.2300033569,0.6356381774,1.0400419235,0.0,0.1561488807,16.5753059387,0.5873627067,0.2347571254,-0.095377773,205.0700073242,22.3229007721,0.041777458,0.0,0.0489175059,0.0461833924,21.5998039246,1.0,18.3226222992,4.0221605301,6.7462306023
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,4.1587901115,6.9661607742,0.6109823585,1.5992923975,0.4358823895,0.0,5.1347613335,0.0827620327,0.5952754021,1.0,3.5016577244,8.9295759201,0.5773502588,17.8824920654,0.2740235925,1.1345865726,1.4901704788,2.3538477421,-0.0079086833,26.4033718109,87.2799987793,1.4249060154,1.4991840124,0.0,-0.1481829882,27.2975673676,1.6287670135,0.7715437412,-0.0568680018,938.0599975586,38.4323196411,0.0726673752,4.0,0.0794850513,0.1186474562,41.7340431213,9.0,37.8409767151,7.9200000763,12.3153247833
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,2.1809177399,0.0,0.0,0.0,0.0,0.8587778211,0.0,0.0,0.0,0.4629100561,0.5,0.0,0.0,0.281298548,0.0,0.0,0.2624453306,-0.2410930246,21.1999759674,9.2299995422,0.0,0.0,0.0,0.1539126784,8.5676584244,0.0,0.0,-0.0687064454,44.0299987793,8.8639717102,0.0,0.0,0.0152375204,0.0,5.9034748077,0.0,8.7127532959,4.0,4.0902485847
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,5.1199998856,6.0038890839,0.2933938205,0.811611414,0.2036146373,1.0,3.9987647533,0.0360843912,0.0,1.0,2.6012301445,15.8097629547,0.0,12.5101585388,0.3046892583,0.562836349,0.0,1.6327972412,-0.1769445539,20.9089260101,52.3199996948,0.646886766,0.0,0.0,0.0802422836,21.1624603271,0.5927032232,0.3930911422,-0.1110362187,883.0300292969,27.1031150818,0.0598527938,2.0,0.070543915,0.0484449156,26.4911079407,10.0,22.265668869,8.3232002258,10.4518070221
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,4.0816326141,11.5360136032,2.4498262405,3.921046257,2.0484364033,3.0,10.5061006546,1.0761104822,0.7368062735,8.0,7.8575611115,2.4318492413,0.0,13.6559495926,1.2561860085,5.5102458,5.765917778,6.1827521324,-0.612041235,39.9702224731,120.8899993896,9.0344905853,11.6616764069,0.0,0.035343118,40.6492881775,13.1152296066,3.2743191719,-0.0454044379,3844.0900878906,63.6331558228,0.4195298254,1.0,-0.0120392255,1.0144814253,79.289894104,7.0,83.724822998,9.1414985657,20.0830783844
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,24.1229667664,17.3447036743,1.8962630033,4.3673596382,0.0,6.0,13.6074419022,0.1917987019,7.8836121559,4.0,8.6116018295,14.2584552765,0.0,35.7020988464,1.5874223709,2.8680875301,7.7853565216,5.6787962914,-0.6847774386,61.9770240784,288.5100097656,3.3317873478,8.4389162064,0.0,0.2175321877,54.8117485046,3.6567285061,2.1379857063,0.1760668904,9214.16015625,76.2852096558,0.0,0.0,-1.2608356476,0.0,78.124786377,20.0,91.8885192871,27.5625,29.6468296051
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,14.6049385071,12.8788938522,0.7950379848,1.5391491652,0.0,0.0,9.0019006729,0.0,0.0,9.0,6.3843817711,18.7768611908,0.0,10.8426628113,0.5498309135,1.5860042572,13.7463846207,3.7476892471,-0.5802303553,37.7482910156,54.5699996948,1.6781010628,2.9538891315,0.0,0.5863626599,38.7372817993,1.6476206779,1.5544799566,-0.3153490722,5429.0498046875,43.3796081543,0.0,0.0,0.0089264279,0.0,45.7178993225,12.0,50.4544181824,18.7438011169,20.6428012848
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.0214030743,7.5296707153,0.7173352242,1.805439949,0.8615363836,1.0,5.7100377083,0.1900744885,0.3481191695,0.0,4.3197255135,17.036687851,0.0,25.519695282,0.4093694985,1.6982836723,0.0,3.2049202919,-0.1951868236,27.0978755951,66.7600021362,2.6516456604,0.0,0.0,0.0368504189,28.6604595184,3.3612046242,1.3322511911,-0.0097074416,1129.0400390625,43.7632980347,0.1487282962,0.0,-0.0202386007,0.1936655194,48.3171958923,14.0,47.9851036072,6.9574999809,12.6391267776
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,2.0204081535,4.9234886169,0.8018528819,1.4066948891,0.2065685242,0.0,4.0654501915,0.3941320777,0.5,0.0,3.6260049343,0.0,0.0,0.0,0.3357808888,2.386756897,0.0,2.0200221539,0.0435268618,54.472694397,45.8199996948,3.1885735989,0.0,0.0,-0.1248009577,25.0318050385,4.0678305626,0.4581305385,-0.1721224487,14.0799999237,42.2883987427,0.015625,0.0,-0.0420219637,0.0955731347,81.9136734009,6.0,78.7167434692,4.2448978424,9.9331769943
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,4.0,1.1993136406,0.1490712017,0.4082483053,0.0,0.0,0.7708782554,0.0,0.0,0.0,0.1662673205,0.0,0.0,0.0,0.1951657385,0.0608580634,0.5,0.0,-0.1306355745,6.4944453239,46.3300018311,0.0,0.0,1.0,0.0570457205,5.0244503021,0.0,0.0,-0.0239930078,80.0299987793,4.8858366013,0.0,0.0,0.0,0.0,2.8855578899,0.0,0.0,2.25,3.0101623535
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,6.7600002289,9.9068489075,0.7851575017,1.3595663309,0.2248892188,0.0,7.115272522,0.0932265371,0.0,3.0,4.790266037,28.7862052917,0.0,29.4478054047,0.2723938823,1.4048413038,6.9971628189,3.3484201431,-0.1502076834,29.1344566345,12.470000267,1.9660742283,2.8165895939,0.0,-0.0572874285,31.1627388,2.3917999268,1.2351033688,0.1401885152,2725.0200195313,40.1624603271,0.0919278041,0.0,-0.0993888453,0.0573041327,42.2176513672,16.0,44.1624603271,12.0,17.0596866608
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.7999999523,2.6769890785,0.2852072716,0.5773502588,0.1666666716,0.0,1.9879870415,0.0,0.0,0.0,1.1219813824,3.3019273281,0.0,5.6568541527,0.067200914,0.3293290138,0.0,0.5887684822,-0.0198609494,16.0727424622,26.0200004578,0.2597335875,0.0,0.0,-0.0033725451,10.1179227829,0.3161263466,0.0950690955,-0.0022152683,140.0200042725,14.2358455658,0.027777778,0.0,-0.0298122633,0.0475345477,11.2358455658,6.0,4.1179227829,2.5199999809,5.0206446648
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,9.1428575516,4.3713202477,0.0,0.0,0.0,0.0,2.5606601238,0.0,0.0,4.0,1.4356601238,5.2964367867,0.0,0.0,0.0592663437,0.0,3.3762362003,0.7071067691,-0.0069155889,10.7199764252,24.0599994659,0.0,0.0,0.0,-0.0337733179,9.6923589706,0.0,0.2133883536,0.0061688107,751.0200195313,8.6647405624,0.0,0.0,0.0040666591,0.0,7.6647410393,4.0,6.6647410393,9.0,7.2426404953
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,2.117647171,7.0653839111,0.6845084429,1.2070089579,0.5200054049,0.0,5.5048427582,0.2204771638,0.0,2.0,4.4431085587,12.0666294098,0.0,25.0513782501,0.0,1.8180285692,4.4675788879,3.4049320221,0.0,20.0,0.0,2.8530399799,6.1032543182,0.0,0.0,23.0,4.0182175636,1.4691377878,0.0,1141.0,34.0,0.0920138881,0.0,0.0,0.1687195599,39.0,10.0,35.0,5.3252596855,11.7735023499
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,5.0,2.775434494,0.1054092571,0.2886751294,0.0,0.0,1.6967890263,0.0,0.0,2.0,0.9052598476,3.1473453045,0.0,0.0,0.1916034818,0.1175687462,1.7091480494,0.3933926821,-0.1267395318,9.4944448471,46.3300018311,0.0831336603,0.0,1.0,0.0497457944,8.0244503021,0.0742212012,0.0372678004,-0.0135311233,305.0299987793,8.0520219803,0.0,0.0,-0.0048598265,0.0,7.2179284096,2.0,4.6644625664,5.1428570747,5.1314826012
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,3.8399999142,1.7765924931,0.0577350259,0.2886751294,0.0,2.0,0.8618582487,0.0,0.25,0.0,0.4152826369,0.3333333433,0.0,1.4142135382,0.2524740994,0.0816496611,1.0,0.1369973272,-0.1948078871,8.9089260101,52.8199996948,0.0471249335,0.5,0.0,0.1243651286,6.9965543747,0.0129099442,0.0,-0.0796011835,127.0299987793,7.6052093506,0.0,1.0,0.0245409422,0.0,6.1624612808,0.0,4.1065611839,4.1666665077,3.8332045078
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.6666667461,2.5059130192,1.9001277685,1.6547005177,0.0,0.0,3.2842209339,0.2226922512,0.5,2.0,0.8783100843,0.0,0.0,0.0,0.3417150974,1.1923061609,0.0,0.0,-0.1204175577,31.6871986389,40.4599990845,0.3764185905,0.0,0.0,-0.1700033396,12.5193958282,0.0,0.0,0.119563356,39.0499992371,39.4321250916,0.0,0.0,0.0,0.0,23.5919132233,0.0,0.0,1.8518518209,5.3734579086
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,1.7999999523,2.9157519341,0.1178511307,0.2041241527,0.0721687824,0.0,1.7621654272,0.0,0.0,3.0,1.1857022047,4.9414539337,0.0,3.4941356182,0.1095558256,0.2543766201,0.0,0.6352649927,-0.049403023,16.0727424622,,0.2370548844,0.0,0.0,0.0027496896,10.2841081619,0.1493196487,0.1041429713,-0.0377670303,140.0200042725,11.2841081619,0.0248451997,0.0,0.043847505,0.0175682101,11.2358455658,2.0,7.394010067,3.1111111641,5.0976147652
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,2.5714285374,4.7517299652,0.3503783643,1.0374574661,0.4992624223,0.0,3.4353327751,0.02399862,0.5,2.0,2.4253757,1.3103706837,0.3380616903,5.6937861443,0.3698027134,0.6619331837,0.0,1.6278823614,-0.1963246018,24.8911132813,138.1399993896,0.8264383674,0.0,0.125,-0.0423004776,22.1354160309,0.7006040812,0.5084058046,0.1550198197,274.0799865723,31.9098377228,0.1112818047,0.0,-0.1228084937,0.1190032586,26.0728435516,4.0,22.8837566376,4.8884296417,8.1533184052
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,3.7037036419,3.5236620903,0.278029114,1.0837769508,0.1841952801,1.0,2.4197227955,0.0166666675,1.1634025574,0.0,1.4178307056,4.5565538406,0.0,9.3907413483,0.3647789657,0.3914659619,0.0,0.8116444349,-0.1422719508,16.0978755951,77.7600021362,0.3712765574,0.0,0.0,-0.0722370446,14.328368187,0.3875790536,0.213545233,0.0472131819,285.0400085449,19.7670211792,0.0240562614,2.0,0.0136766033,0.0354054645,17.7670211792,5.0,11.6604595184,5.0242214203,6.6366405487
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,7.0255103111,5.7314596176,0.4535766542,1.5618349314,0.1070380881,3.0,4.0057435036,0.0367310904,1.4051992893,0.0,2.4420547485,4.559896946,0.0,10.7747125626,0.5528722405,0.6909136772,0.0,1.2803971767,-0.2201531529,24.9523086548,145.2400054932,0.5370461941,0.0,0.0,-0.0673759505,22.5190029144,0.4774567485,0.3725650311,0.1061538607,845.0800170898,30.9261608124,0.027777778,0.0,-0.0566325523,0.027777778,30.1483383179,8.0,22.6538467407,9.1065092087,10.48366642
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,1.6174235344,0.2314550281,0.4082483053,0.0,2.0,1.13646698,0.0,0.0,0.0,0.3757925928,0.0,0.0,1.0,0.0254008099,0.1636634171,1.4142135382,0.0,-0.0081307041,12.7127532959,0.0,0.0,1.4142135382,0.0,-0.0044072596,5.9517374039,0.0,0.0,-0.0001624408,61.0099983215,7.9034748077,0.0,2.0,0.0,0.0,3.9517374039,0.0,0.0,2.25,3.6254572868
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.0,1.4457342625,0.0,0.0,0.0,1.0,0.6295767426,0.0,0.0,1.0,0.1889822334,1.0,0.0,0.0,0.2016866505,0.0,0.0,0.0,-0.0500885472,12.4872226715,17.0699996948,0.0,0.0,0.0,-0.0941426754,5.2838292122,0.0,0.0,0.0433878936,24.0200004578,4.2838292122,0.0,0.0,0.0,0.0,3.9319856167,0.0,0.0,3.0,2.8265986443
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,7.9012346268,4.0146689415,0.1154700518,0.2886751294,0.0,1.0,2.4729044437,0.0,0.0,1.0,1.3531130552,6.1005883217,1.0,0.0,0.2425582707,0.1138071194,3.3275361061,0.6993663311,-0.1225999296,12.4944448471,32.6699981689,0.074357003,0.0,0.0,-0.0325556174,11.1906356812,0.0525783412,0.1714205742,0.0491257161,566.0300292969,11.2182073593,0.0,0.0,-0.0032973082,0.0,10.2179288864,4.0,7.6644625664,8.1000003815,7.285803318
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,1.7999999523,2.4493587017,0.0833333358,0.2041241527,0.0721687824,0.0,1.5103629827,0.0,0.0,0.0,0.9404557347,6.0836434364,0.0,3.0418217182,0.0228876416,0.1443375647,0.0,0.5343778729,-0.0047012903,8.7199764252,38.0499992371,0.1388888955,0.0,0.0,-0.0056153364,8.5261735916,0.0962250456,0.0641500279,-0.0010537815,200.0200042725,9.4985561371,0.032075014,0.0,-7.14888956281357e-05,0.016037507,7.6647410393,6.0,3.4985556602,3.1111111641,4.4641017914
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.2907230854,5.2671089172,0.5518231988,1.2910394669,0.2571670711,2.0,3.7783033848,0.1754695773,0.75,1.0,2.9634501934,6.9456291199,0.0,7.5181999207,0.4084806144,1.4695085287,1.6397691965,1.9982715845,-0.2993586957,20.0433826447,82.25,2.1247763634,1.1734822989,0.0,0.2871907353,19.6610164642,1.8632329702,0.5190905333,-0.338165611,628.049987793,29.5704059601,0.0445750132,0.0,0.1532579213,0.047409784,35.318031311,6.0,35.7520942688,5.3254437447,9.2909612656
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.7041419744,3.0936558247,0.4166531265,0.7600796819,0.2041241527,0.0,2.4373457432,0.0481125228,0.0,1.0,1.4669438601,1.6509636641,0.0,5.8538007736,0.0671302825,0.6219938993,1.0400419235,0.8657696843,-0.0200073216,17.0727424622,26.0200004578,0.6297926903,1.6509636641,0.0,-0.0031837698,11.1179227829,0.6704559922,0.1776903272,-0.0020099031,217.0200042725,16.2358455658,0.0240562614,0.0,-0.030024847,0.06522239,14.4020309448,5.0,8.0696601868,2.7222223282,5.9432945251
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,4.25,6.961268425,0.4925145507,1.1828491688,0.2628917098,0.0,4.75796175,0.0901755616,0.0909090936,2.0,3.5029163361,12.1977014542,0.0,21.1690063477,0.1582599282,1.1600563526,4.8438839912,2.508715868,-0.04741171,21.5489387512,40.4599990845,1.7471138239,3.1556169987,0.0,-0.0264992565,21.6641845703,2.0014266968,0.7438918352,-0.0064042746,1301.0200195313,29.3283672333,0.055555556,0.0,-0.0265779197,0.0526229776,31.3283672333,12.0,28.6641845703,7.8520407677,11.9274425507
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,1.7999999523,3.0150296688,0.1000000015,0.2041241527,0.0721687824,0.0,2.0959730148,0.0,0.0,2.0,1.4479255676,6.0836434364,1.0,0.0,0.0583950058,0.1822461784,0.0,0.9588646889,-0.0322024785,9.4944448471,32.6699981689,0.2077350318,0.0,0.0,0.0296408515,9.2458248138,0.1822461784,0.1115355045,-0.0211913623,268.0299987793,10.2182073593,0.079056941,0.0,-0.0050397594,0.0353553407,8.1627397537,3.0,3.8303692341,3.1111111641,4.8382091522
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,6.0357141495,11.2594976425,1.4110230207,2.357783556,0.5165912509,2.0,9.3550271988,0.2117246091,0.3820962608,4.0,6.9349727631,7.7849988937,0.0,26.1195201874,0.6205611229,2.7394433022,6.3291025162,5.0698957443,-0.3072725534,32.8723449707,72.8300018311,3.9198346138,8.7529459,0.0,0.0921952575,33.3246421814,5.151058197,2.5969047546,-0.1834178418,3677.0500488281,48.8698577881,0.1053794175,3.0,0.0991506651,0.2456343174,51.6492881775,9.0,50.8661346436,10.5433883667,18.1737003326
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,4.5659928322,5.5653071404,0.3603253067,0.9694160819,0.126679942,0.0,3.6428234577,0.066659987,0.9913516045,4.0,2.5523326397,7.3663802147,0.5163977742,8.0069055557,0.4166444242,0.8553731441,1.2747893333,1.6906110048,-0.1328423023,22.1778411865,101.5500030518,1.1070761681,0.9654893875,0.0,-0.1840797365,20.7682266235,1.0982067585,0.5060501695,0.1189735159,919.0700073242,26.4323196411,0.0240562614,0.0,0.0343369618,0.0335447043,29.7924003601,6.0,30.7883968353,8.2268428802,10.1658287048
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,2.5599999428,6.4894342422,0.8968744278,1.3209203482,0.3741081655,0.0,5.272582531,0.3685990572,0.0,0.0,4.3894534111,3.8385195732,0.0,12.6144657135,0.2261030376,2.4521243572,0.0,2.4852929115,-0.0364360586,55.5637664795,0.0,2.8904809952,0.0,0.0,-0.1090848297,27.7586860657,3.57990098,0.9232875705,0.0424018688,257.049987793,45.5173721313,0.0448895954,0.0,0.0113490187,0.1478676051,75.5591125488,10.0,51.1818656921,5.3254437447,12.0562181473
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,4.1522493362,3.911968708,0.3011844754,0.8164966106,0.1178511307,1.0,2.6258575916,0.0,0.1111111119,2.0,1.4833145142,4.8835935593,0.0,6.6968216896,0.2069557756,0.3722802401,0.8462594151,0.8301419616,-0.0738233775,15.2689142227,64.8499984741,0.3307405114,0.987950623,0.0,-0.0439730361,14.3565425873,0.3314612806,0.244280085,0.0305444729,469.0400085449,18.048576355,0.027777778,0.0,0.0038625817,0.0335307457,16.048576355,5.0,11.4948320389,5.671875,7.3581485748
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,3.2727272511,6.0619764328,0.37856552,0.9469234347,0.1394193769,0.0,4.2489075661,0.0862803981,0.0,6.0,2.870675087,6.7755832672,0.5,0.0,0.4757969081,0.8982876539,0.0,2.2323875427,-0.3997104168,37.344833374,51.3800010681,1.4000645876,0.0,0.0,0.3467502594,27.6194343567,1.6776037216,0.7178041935,-0.0893036947,659.0700073242,32.3978004456,0.048436515,0.0,-0.291282177,0.0414355919,31.7766342163,1.0,36.286605835,5.7777776718,9.6524009705
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,5.3254437447,5.6350998878,0.7306869626,0.8106172085,0.0,1.0,4.3878216743,0.1677051038,0.0,5.0,3.2757000923,0.9449408054,0.0,2.4811112881,0.1258660406,1.5561630726,3.0656220913,2.0326426029,-0.0807284787,32.3282470703,60.6300010681,1.858279109,1.8171205521,0.0,0.0329166315,18.4596481323,1.7077255249,0.3890199661,-0.0232883599,493.0400085449,29.2603111267,0.0,1.0,-0.0205881763,0.0,30.0654010773,0.0,21.4668483734,6.5088758469,9.8590240479
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,2.4000000954,6.3936843872,0.8903559446,1.6094757318,0.5364919305,0.0,5.2590284348,0.2420634925,0.0,0.0,3.8574123383,1.5326188803,0.0,12.8930206299,0.523164928,1.9156088829,0.0,2.1912472248,-0.1479598135,50.3999519348,18.4599990845,1.7733227015,0.0,0.0,-0.2254311591,29.1353168488,2.3034422398,0.932097137,-0.0670311674,270.0599975586,48.2706336975,0.0520833321,0.0,0.060556192,0.1525680721,65.4706115723,12.0,42.8632583618,4.8355555534,11.6614713669
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,1.9911111593,3.1699016094,0.2924715579,0.6755286455,0.1841952801,0.0,2.3241508007,0.0263523143,0.6694329381,2.0,1.4939492941,1.1447142363,0.0,5.4198861122,0.5063491464,0.4783547223,0.0,0.8567847013,-0.1150654778,13.0978765488,66.7600021362,0.4450835288,0.0,0.0,-0.2684338093,11.6604595184,0.4673514962,0.1920499951,0.1393355727,310.0400085449,15.6567354202,0.0340206921,1.0,-0.0224897806,0.0531596653,15.9838666916,3.0,8.1028366089,3.4082839489,5.4869446754
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,6.8165678978,7.4158349037,0.3687398434,0.9457057714,0.1070380881,1.0,5.0346808434,0.0372678004,0.5,4.0,3.2045097351,15.6577882767,0.0,10.6466913223,0.3837138414,0.7437485456,0.0,2.2992885113,-0.1779909134,36.3344345093,40.5400009155,1.0511764288,0.0,0.0,-0.0983399823,24.0662136078,1.1545174122,0.8773779273,0.133934468,1102.0500488281,29.0068683624,0.027777778,0.0,-0.0159243532,0.0320644565,28.8810997009,8.0,30.6373195648,9.8336486816,12.3296108246
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,4.2314047813,6.4069218636,0.8704586625,2.2649638653,0.3091952801,0.0,5.0943388939,0.0830857456,0.5,2.0,3.1536889076,3.1241519451,0.0,7.8993673325,0.335223645,1.2322448492,1.7398779392,2.1281228065,-0.2192451656,28.1166439056,106.3499984741,1.4801471233,2.9018352032,0.0,0.1709801257,29.8931598663,1.4509158134,0.815415442,-0.1822464019,814.0700073242,38.7982025146,0.0422115363,0.0,0.1295130104,0.076208286,37.8885307312,9.0,34.2134399414,6.1854934692,11.0421352386
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,2.8311111927,5.3034181595,0.6220084429,1.2761423588,0.3507329524,0.0,4.1427345276,0.1240028217,0.0,2.0,2.872934103,5.4696316719,0.0,15.008058548,0.0538342781,1.2087961435,3.0652377605,1.7105232477,-0.0175249241,16.7199764252,52.0400009155,1.1986287832,3.7896969318,0.0,-0.0083366428,17.3323707581,1.4274511337,0.6279557347,-0.0010151088,849.0200195313,24.6647415161,0.0481125228,0.0,0.000221393,0.0999465585,24.9971122742,8.0,16.3323707581,5.1041665077,9.6188020706
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.4444444478,1.5099759102,0.1666666716,0.2886751294,0.0,0.0,1.1439505816,0.0,0.0,2.0,0.3333333433,0.0,0.0,1.0,0.174877882,0.0,0.5,0.0,-0.0811988413,4.7744688988,12.529999733,0.0,1.0,0.0,-0.0062401006,4.6641840935,0.0,0.0,0.0,88.0100021362,2.3320920467,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.4799999893,2.6927053928
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,2.3801653385,2.9064655304,0.1178511307,0.2041241527,0.0721687824,0.0,1.866499424,0.0,0.0,1.0,1.1490108967,7.7323160172,0.0,3.9654064178,0.0257584676,0.1950083226,0.0,0.7137128115,-0.0080085136,9.7199764252,38.0499992371,0.2199131995,0.0,0.0,-0.0040831561,9.5261735916,0.1692892611,0.1239283383,-0.000714349,289.0199890137,10.3323707581,0.032075014,0.0,-7.11359389242716e-05,0.0226804614,8.4985561371,5.0,5.6647410393,3.9200000763,5.1712083817
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.7041419744,2.8823308945,0.355648905,0.7600796819,0.2041241527,0.0,2.2096748352,0.027777778,0.0,0.0,1.2839311361,1.6509636641,0.0,5.8538007736,0.1013547108,0.4858293533,0.0,0.7261557579,-0.0194577929,17.4327297211,52.0400009155,0.4617691636,0.0,0.0,-0.0227998719,11.2841081619,0.5045817494,0.1373872608,-0.0152000021,184.0299987793,16.5682163239,0.0240562614,0.0,-0.0146148819,0.0550550148,14.9282035828,6.0,8.7263803482,2.7222223282,5.5206446648
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,2.7777776718,3.7508630753,0.1869960427,0.6360827684,0.1070380881,1.0,2.2777788639,0.0331477746,0.0,2.0,1.4420211315,4.5087976456,0.0,6.5518536568,0.2633554637,0.3805519044,1.3910404444,0.9436414838,-0.1148806736,13.9089260101,53.3100013733,0.4774926603,0.7663094401,0.0,-0.0143129714,13.1624612808,0.4590323567,0.2154962122,-0.0903014392,397.0299987793,17.0480194092,0.027777778,0.0,0.1329150945,0.0252291188,16.9928302765,5.0,15.6565818787,4.8888888359,6.8719696999
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.546875,4.7316708565,0.3693968952,0.8941739798,0.6481041312,1.0,3.5596659184,0.0639136508,0.0,1.0,2.6415615082,5.7577791214,0.0,11.6125192642,0.1386232078,0.8133320212,0.0,1.9537016153,-0.0921930224,15.0799636841,48.7700004578,1.1968984604,0.0,0.0,0.0593301207,16.8309268951,1.3921717405,0.75279212,-0.0496564545,494.0299987793,24.717086792,0.1250423044,0.0,0.025409678,0.1692922264,22.4956665039,7.0,16.1909141541,3.5387523174,7.6708283424
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.9911111593,2.9277565479,0.2384839505,0.6910440326,0.1841952801,0.0,2.0013875961,0.0196418557,0.0,0.0,1.2537579536,1.6509636641,0.0,5.8538007736,0.2334723771,0.3884555995,0.825481832,0.7528303266,-0.1044381484,11.4944448471,61.2700004578,0.4337336719,0.9654893875,0.0,-0.0344912335,10.9965543747,0.3563099504,0.162390694,0.0300029758,310.0299987793,14.3289251328,0.0240562614,0.0,-0.0478652678,0.0375987068,13.882390976,6.0,8.1906356812,3.4082839489,5.7949995995
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,10.5024003983,16.5666046143,1.8647321463,5.5393462181,0.787201345,0.0,12.7015790939,0.3175679147,4.2519779205,0.0,8.5543651581,19.4880809784,0.0,39.8838005066,0.916877389,3.2322459221,0.0,5.8026647568,-0.1826142669,72.9166793823,294.4599914551,4.0629320145,0.0,0.0,-0.1683591753,78.5856933594,4.8614401817,2.2976293564,-0.2387176752,4404.1801757813,101.9711380005,0.1477712244,4.0,-0.0621555075,0.2112810016,112.3126373291,26.0,117.2196350098,18.069726944,27.5303115845
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.3333334923,2.85617733,2.0926373005,1.5606601238,0.0,0.0,3.5321388245,0.0,0.0,2.0,1.3637059927,0.0,0.0,0.0,0.1902669817,1.5462971926,0.0,0.0,-0.0728515685,36.8510131836,0.0,0.5844454169,0.0,0.0,-0.0749565586,12.8069496155,0.0,0.0,0.0526746362,19.0400009155,37.9452095032,0.0,0.0,0.0,0.0,26.1382598877,0.0,0.0,1.6326531172,5.7426805496
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.9795918465,1.7969447374,0.1000000015,0.2886751294,0.0,0.0,1.1035548449,0.0,0.0,4.0,0.5894067883,1.0,0.0,1.0,0.12690036,0.1154700518,0.6666666865,0.3157378733,-0.0846203715,6.7199759483,25.7800006866,0.1000000015,1.0,0.0,0.0128357857,6.6647410393,0.0,0.0,0.008334402,91.0199966431,8.024728775,0.0333333351,0.0,0.0,0.0,2.0,0.0,0.0,1.6326531172,3.5491278172
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,1.0319806337,8.4020051956,2.9019246101,2.725651741,2.1923816204,1.0,8.6240081787,3.1532933712,0.0,2.0,9.7301492691,0.5,0.0,2.080083847,0.3908208609,10.8987169266,0.6666666865,7.5460705757,-0.022052167,79.7020263672,0.0,20.5641345978,1.3103706837,0.0,-0.0826779455,34.613899231,33.6108856201,2.7094831467,-0.1670601219,423.0799865723,73.9405517578,0.5900856853,0.0,-0.0659949109,2.2731101513,159.5896606445,3.0,155.0657653809,3.5526530743,14.8471679688
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,,0.9736068249,0.1118033975,0.5773502588,0.0,1.0,0.5854101777,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0965122357,0.0,0.0,0.0,-0.0441818237,5.1344571114,44.0800018311,0.0,1.0,0.0,-0.0040742932,3.4982771873,0.0,0.0,0.0,52.0200004578,4.0517430305,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,2.4472136497
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,3.8399999142,1.9766639471,0.1154700518,0.2886751294,0.0,1.0,1.0527471304,0.0,0.0,1.0,0.4501564801,0.3333333433,1.0,0.0,0.2432620078,0.1138071194,1.8072040081,0.2093532681,-0.1224067733,8.4944448471,32.6699981689,0.0938832164,0.0,0.0,-0.0344429612,7.1906356812,0.0272165518,0.0,0.0497656837,154.0299987793,7.2182068825,0.0,0.0,0.0002415174,0.0,6.0517430305,0.0,3.3320920467,4.1666665077,4.4573760033
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,4.4236111641,4.6975154877,0.3352786899,1.2484551668,0.1355087608,1.0,3.0011670589,0.0259728022,0.6506976485,3.0,1.7299612761,2.3348152637,0.25,7.1884422302,0.3934015036,0.4923791885,2.0059378147,1.1823772192,-0.1349091977,19.8178520203,87.6399993896,0.6414103508,2.059476614,0.0,-0.0488203317,18.601764679,0.6481920481,0.3368498385,-0.0817572623,544.0599975586,25.1514129639,0.0240562614,0.0,0.0340377018,0.0313375033,24.5428504944,6.0,25.732126236,6.6666665077,9.0055437088
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,2.741225481,5.9015479088,0.5961302519,1.3106172085,0.6608761549,0.0,4.5456309319,0.1565753669,0.5,4.0,3.5234000683,0.5436902046,2.1743478775,4.6584444046,0.5378066897,1.4339776039,0.6850067377,2.4517714977,-0.3716755509,29.1966075897,140.5,1.8592265844,1.3412307501,0.0,0.1236153245,27.7730960846,1.9284501076,0.9129294157,-0.0521954037,387.1000061035,42.1345748901,0.118910253,0.0,0.1100704372,0.1609240621,45.3662796021,1.0,39.8300857544,5.7800002098,10.4037876129
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,7.1999998093,3.1006848812,0.0,0.0,0.0,0.0,1.6895326376,0.0,0.0,4.0,0.8778532147,4.5087976456,0.0,0.0,0.2698024213,0.0,1.7697645426,0.4130114317,-0.1163159013,9.5489377975,29.4599990845,0.0,0.0,0.0,-0.0998470187,7.9962759018,0.0,0.104443647,0.1119260564,385.0199890137,6.9962759018,0.0,0.0,-0.0236031059,0.0,6.1065611839,2.0,4.6641840935,7.0,5.3909959793
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,4.4236111641,4.5596494675,0.4837091267,2.4018611908,0.3221042752,0.0,3.2064628601,0.065390259,2.1763763428,6.0,1.9253698587,1.3103706837,0.8164966106,2.9416828156,0.6712301373,0.7200897932,0.908560276,1.2093887329,-0.5136448741,27.3771915436,,0.8633942008,1.1547005177,0.0,0.1829884946,28.1771411896,0.6911051869,0.2988300622,0.1462281346,436.1000061035,32.7134857178,0.0621898733,0.0,-0.2713917792,0.0674257502,24.7582416534,0.0,23.6017208099,5.5576558113,8.5317811966
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,15.7526750565,10.8788709641,0.5260994434,0.9855985641,0.0,2.0,7.4061365128,0.0,0.1428571492,6.0,5.0584001541,16.1825447083,0.0,12.4563493729,0.5362092853,1.0302567482,8.0397930145,2.9008233547,-0.3345692754,29.0978755951,52.5999984741,1.0266140699,2.2494339943,0.0,0.1241975352,26.9925518036,0.9121822119,1.0408514738,-0.0349373296,3839.0400390625,31.5414905548,0.0,0.0,0.0354279801,0.0,32.3209190369,12.0,31.3209190369,18.3673477173,17.6871891022
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,3.4844443798,5.8944182396,0.7296957374,1.351057291,0.3683905602,0.0,4.7029075623,0.1091089472,0.0,0.0,3.1926262379,7.2520437241,0.0,15.8385400772,0.1474206299,1.2948452234,0.0,2.0031816959,-0.0306225959,33.1454849243,52.0400009155,1.3608880043,0.0,0.0,-0.0717990026,22.2358455658,1.5387302637,0.7509217262,0.02991,628.0399780273,33.4716911316,0.0481125228,0.0,0.0002345839,0.1163529381,37.3562355042,11.0,24.1393203735,5.7600002289,10.5936956406
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,6.0,2.8493351936,0.0,0.0,0.0,0.0,1.6612309217,0.0,0.0,2.0,0.9246676564,3.9654064178,0.0,0.0,0.025823677,0.0,1.8072040081,0.4770620763,-0.0078786602,7.7199759483,38.0499992371,0.0,0.0,0.0,-0.0044085425,6.5261731148,0.0,0.0721687824,-0.0005869949,358.0199890137,5.3323702812,0.0,0.0,-3.65888299711514e-05,0.0,4.3323702812,3.0,3.3323705196,6.0,4.9057774544
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.7999999523,2.4350609779,0.0962250456,0.2041241527,0.0721687824,1.0,1.52853477,0.0,0.0,0.0,0.9356552362,7.7323160172,0.0,3.9654064178,0.1309029609,0.1503948271,0.0,0.5316063166,-0.0452884622,8.7744693756,17.0699996948,,0.0,0.0,-0.0154840322,8.3320922852,,0.0632261783,-0.0044048978,140.0099945068,9.3320922852,0.032075014,0.0,-0.000266275,0.0185185187,7.6641840935,5.0,3.6641838551,3.1111111641,4.3723497391
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.6000000238,3.6468296051,0.2199131995,0.6220084429,0.2821175456,1.0,2.5817933083,0.0240562614,0.0,0.0,1.7948639393,6.6319756508,0.0,8.442111969,0.2628971636,0.4419868588,0.0,1.2203360796,-0.1567465514,12.5489377975,26.2999992371,0.5694006681,0.0,0.0,0.0508396067,12.9962759018,0.6270741224,0.366250515,-0.0131265456,290.0199890137,18.1028366089,0.0532932952,0.0,-0.0113057094,0.0708615333,15.6604595184,7.0,8.9962759018,3.1640625,6.0401110649
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,2.390625,5.9850373268,0.6185755134,1.5844062567,0.4220304787,0.0,4.614569664,0.151394695,1.3155605793,1.0,3.450240612,5.1551866531,0.0,15.9953508377,0.3120878041,1.3956205845,1.2205431461,2.5085520744,-0.015488443,23.4578647614,79.9599990845,2.0196969509,2.4171004295,0.0,-0.0089191943,23.9373016357,2.5759358406,0.9945043921,-0.0851475894,581.049987793,36.0993919373,0.0642361119,2.0,-0.1984749585,0.1263949424,43.6498451233,7.0,45.0296783447,5.6528925896,10.5443086624
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,3.7869822979,4.6345024109,0.4395391941,1.7647843361,0.0721687824,0.0,3.5942769051,0.0,1.5,0.0,2.2754909992,6.0836434364,0.0,3.0418217182,0.2298360616,0.462400943,0.0,1.8002502918,-0.1999457628,19.8111476898,74.7799987793,0.7585837245,0.0,0.0,0.1268036216,20.948846817,0.7790206671,0.4508928955,-0.0253921505,466.049987793,20.9859600067,0.1020620763,0.0,-0.0150663024,0.0510310382,14.6682167053,6.0,14.4983072281,3.5999999046,6.743704319
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,8.2834186554,12.8881978989,1.4092956781,2.6969115734,0.4941118062,5.0,9.9190101624,0.3701451123,3.0884165764,4.0,7.326133728,9.029967308,0.9071666002,25.1398105621,1.1578931808,3.1832914352,1.3509209156,4.8191409111,-0.4675450623,60.6467323303,191.1300048828,3.9863331318,2.2974469662,0.0,-0.30790627,48.0561561584,4.729321003,1.8223210573,0.4537146986,3635.1398925781,71.5578842163,0.2309461832,0.0,-0.3695317805,0.3071995974,95.0261230469,14.0,97.2655029297,15.2908163071,22.0591220856
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,7.0,3.3705108166,0.5237183571,0.6969234347,0.0,1.0,2.6066715717,0.0,0.0,2.0,0.9931498766,1.3103706837,1.0,1.3924766779,0.2425522208,0.3495093882,2.8512854576,0.4139656126,-0.1226178706,11.4944448471,32.6699981689,0.1797662675,1.7544106245,0.0,-0.0325673111,10.1906356812,0.0936020166,0.1598251164,0.0492390729,439.0299987793,11.2182073593,0.0,0.0,-0.0033386711,0.0,9.2179288864,1.0,6.8306479454,5.7600002289,6.74183321
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,2.2145328522,3.1154642105,0.3394742906,0.9714044929,0.1753664762,0.0,2.2980008125,0.0605351217,0.5,1.0,1.4736394882,1.6509636641,0.0,5.8538007736,0.0942453071,0.6073046923,1.1447142363,0.7414378524,0.0042452929,13.2689142227,71.8399963379,0.4876792133,1.5,0.25,-0.0135096163,12.4393024445,0.521502316,0.1953755319,-0.034709841,251.0399932861,17.1033935547,0.0240562614,0.0,-0.0331898257,0.0487034358,16.1592941284,5.0,10.0207262039,3.5999999046,6.0731110573
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,2.48828125,6.0437474251,3.4634947777,2.3538086414,0.6155961156,2.0,7.1009426117,0.1030873433,0.25,0.0,3.293889761,3.9654064178,0.0,6.8715667725,0.4289394617,1.9916273355,0.0,2.5441513062,-0.2347774655,47.1749382019,62.6800003052,2.9832911491,0.0,0.0,0.090977259,27.6350154877,3.6661708355,0.9882588983,0.0066566481,201.0700073242,75.3890151978,0.117107071,0.0,-0.1987076402,0.1713350713,42.1041107178,4.0,39.1493873596,4.3491125107,10.6995363235
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.4876033068,2.2745637894,0.1290994436,0.4714045227,0.1666666716,0.0,1.4887143373,0.0166666675,0.3333333433,0.0,0.8817318678,3.9654064178,0.0,4.2982797623,0.1668019891,0.2068062276,0.0,0.4641630948,-0.0340428241,9.5489377975,40.4599990845,,0.0,0.0,-0.0821191072,8.6641836166,,0.0496903993,0.0340428241,140.0200042725,11.328368187,0.027777778,0.0,-0.0012818928,0.0248451997,10.1028366089,6.0,2.6641838551,2.5199999809,4.2038283348
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.2857143879,2.7158272266,0.1333333403,0.402368933,0.0589255653,1.0,1.6944066286,0.0166666675,0.0,2.0,1.0420205593,3.5327756405,0.0,3.9415400028,0.1642168015,0.2465184629,0.0,0.5695651174,-0.0780658498,11.8544330597,71.5,0.2316039205,0.0,0.0,0.0128525216,11.1906356812,0.1766764075,0.0853803232,-0.0691674501,199.0399932861,13.5502986908,0.0248451997,0.0,0.0819453672,0.0124225998,13.048576355,2.0,8.7441015244,4.0,5.2283921242
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,1.75,3.4433755875,0.5275105834,0.9525297284,0.2222222239,0.0,2.8123927116,0.0833333358,0.0,3.0,1.7380338907,0.5,0.0,5.1115446091,0.0268570054,0.8496793509,2.3811016083,1.1911857128,-0.0088655604,10.3599882126,26.0200004578,1.1237356663,5.4989185333,0.0,-0.0038632208,10.166185379,1.0867877007,0.2628917098,-0.0006931218,439.0100097656,14.3323707581,0.020833334,0.0,-6.39677546132589e-06,0.0745281279,13.6647405624,3.0,7.166185379,2.9387755394,6.7320508957
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,1.6752136946,5.1589250565,0.5671628714,1.2137979269,0.6967135072,0.0,4.0197839737,0.1388280839,0.0,2.0,2.9856421947,2.9416828156,0.6324555278,8.6147813797,0.2192803919,1.2568758726,1.690109849,2.214931488,-0.172689572,17.4399528503,52.0099983215,1.8718800545,4.326341629,0.5,0.1087428108,19.3294811249,2.2708427906,0.8264613152,-0.0647513568,660.0399780273,29.2432613373,0.1094358936,0.0,0.0245046169,0.1767882556,30.16040802,6.0,24.8556556702,4.0329217911,9.203827858
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.7210884094,3.4155442715,0.3579584956,1.2051182985,0.1466087997,0.0,2.4850091934,0.0604486875,1.4422495365,1.0,1.6002343893,1.6509636641,0.0,5.8538007736,0.1336989254,0.6423560381,1.1447142363,0.908044517,0.0242672507,16.8178520203,91.6399993896,0.6436277628,1.5,0.0,-0.0137828672,15.5462341309,0.635187149,0.238717109,-0.0253615994,205.0599975586,21.5420475006,0.0240562614,0.0,-0.0885291174,0.045572836,21.4876613617,5.0,18.0132789612,4.4814815521,6.7594709396
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,2.5592212677,11.2817268372,2.5215172768,3.6088852882,2.2826273441,1.0,10.8755655289,1.2114181519,0.344566673,4.0,9.5922260284,5.7469015121,0.0,21.3274383545,0.539937973,6.7213807106,5.9532294273,8.2940196991,-0.2141928077,39.8106307983,60.4399986267,11.7351980209,8.5451440811,0.0,-0.0642691106,36.612197876,16.5510921478,4.8394441605,0.1023735851,3032.0500488281,60.6667709351,0.6920250654,5.0,-0.1437570751,1.6104620695,77.2826919556,5.0,77.7437896729,6.5089287758,18.3438720703
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%2C5-8H2,3.7692308426,5.4887137413,0.3717850149,0.8164966106,0.3535533845,0.0,4.0075507164,0.0,0.0,4.0,2.1486902237,7.438076973,0.0,10.8086843491,0.70768255,0.3390589058,0.0,1.2245773077,-0.3065399528,19.0978755951,43.5200004578,0.3590422869,0.0,0.0,-0.1861412823,20.6567363739,0.3912871182,0.427195847,0.1156070009,784.0399780273,20.6567363739,0.0758903027,0.0,0.1365618408,0.0782360137,20.5414905548,8.0,17.1028366089,5.1041665077,8.9255218506
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,15.4623813629,10.2554941177,1.3921188116,2.6418552399,0.0,4.0,8.1277141571,0.0365148373,0.8996442556,6.0,4.0634908676,3.6753869057,0.0,12.0357456207,0.7262461185,1.3103957176,4.2413711548,2.7491827011,-0.387932688,35.2578048706,176.7400054932,1.5805968046,8.9426259995,0.0,-0.0927380398,31.9902210236,1.6895171404,0.8786087036,0.3647439182,3619.1000976563,42.7305831909,0.0,0.0,-0.3444041908,0.0,42.7024078369,7.0,49.3116989136,16.6077423096,18.6685161591
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,3.7869822979,2.7319896221,0.1339563876,0.7051183581,0.0,0.0,1.4878641367,0.0186339002,0.9449408054,2.0,0.7762410045,0.0,2.1491398811,0.5,0.1771793962,0.2205958664,1.0,0.3904446959,-0.0908701494,15.1233472824,114.3700027466,0.2137456685,0.3333333433,0.8164966106,0.0677378923,13.0451154709,0.1343367249,0.0433012694,-0.1722201258,179.0800018311,16.373374939,0.0,0.0,0.1438679695,0.0,17.4289970398,0.0,17.5344753265,5.625,5.7734923363
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,1.7645429373,5.0228052139,0.5443056822,1.291742444,0.7153869867,0.0,3.8714284897,0.1047723219,0.0,2.0,2.7534279823,1.3103706837,0.8772053123,6.9885783195,0.2924824357,1.0962765217,1.449037075,1.8805001974,-0.1971859783,17.7999401093,64.9000015259,1.4218101501,3.5709805489,0.5,0.0178938657,19.6618518829,1.6777732372,0.7342942357,0.0129314642,601.049987793,29.9080028534,0.1073062196,0.0,0.0271307342,0.1581195742,29.8803844452,7.0,22.04945755,4.0329217911,9.0736913681
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,4.0,1.8010395765,0.3779644668,0.4082483053,0.0,1.0,1.5020341873,0.0,0.0,1.0,0.2903861105,0.0,0.0,1.0,0.191449821,0.154303357,0.5,0.0,-0.0466516055,13.4872226715,17.0699996948,0.0,1.0,0.0,-0.0834010914,6.2838292122,0.0,0.0,0.0343277901,61.0200004578,8.2355670929,0.0,0.0,0.0,0.0,5.2640776634,1.0,0.0,2.25,3.6968421936
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.3431952,4.8716835976,0.4131689966,1.1220084429,0.4358579516,0.0,3.8004202843,0.0328403674,0.5,2.0,2.7421741486,1.3103706837,0.200000003,5.6937861443,0.3549950123,0.7652480006,0.0,1.9956511259,-0.1796832085,23.531124115,,1.0388715267,0.0,0.1428571492,-0.037149284,20.7754268646,0.8913596272,0.5817319751,0.1325075626,302.0700073242,30.7436523438,0.1598563641,0.0,-0.1125908718,0.1377664357,21.5993919373,4.0,20.5513858795,4.2448978424,7.8358607292
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,6.4793386459,4.9486675262,0.3318496943,1.1498298645,0.0589255653,0.0,3.3399205208,0.0481125228,0.125,2.0,2.1134495735,8.5699529648,0.0,9.4219636917,0.5050279498,0.5962613821,0.0,1.3248203993,-0.4239702523,20.8178520203,106.6200027466,0.661472857,0.0,0.0,0.2553091943,19.3249225616,0.6785849333,0.3962110877,-0.1243362948,689.0599975586,25.4269866943,0.032075014,0.0,0.1648278087,0.0185185187,21.3249225616,5.0,21.0993919373,8.1632652283,9.0892391205
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,2.7777776718,3.7221953869,0.2388020307,0.6064930558,0.1070380881,1.0,2.4536993504,0.0248451997,0.0,0.0,1.6805835962,4.2514147758,0.0,8.4216356277,0.250102222,0.4950795472,2.7507297993,0.9371705651,-0.1255611479,13.5489377975,29.4599990845,0.4918347597,1.6688178778,0.0,-0.0041804789,12.9962759018,0.4026753008,0.26977548,0.0192866251,444.0199890137,16.3283672333,0.027777778,1.0,-0.0032764908,0.0273777377,16.6604595184,6.0,10.9962759018,4.8888888359,7.0266704559
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,3.8399999142,2.275434494,0.1054092571,0.2886751294,0.0,0.0,1.3432356119,0.0,0.0,2.0,0.6171993613,1.6509636641,0.0,0.0,0.1916036755,0.1175687462,1.5,0.3109035194,-0.1267385036,8.4944448471,46.3300018311,0.1049646288,0.0,1.0,0.0497499071,7.0244503021,0.0304290317,0.0,-0.013542871,214.0299987793,7.0520219803,0.0,0.0,-0.0048389924,0.0,6.2179284096,1.0,3.4982771873,4.1666665077,4.4243760109
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.3333334923,1.5521988869,0.0833333358,0.4082483053,0.0,3.0,0.7760994434,0.0,0.0,1.0,0.249296993,0.0,0.0,0.5,0.2498921156,0.0481125228,1.1547005177,0.1173540279,-0.1497240514,7.5489382744,26.2999992371,0.0340206921,1.1547005177,0.0,0.0409824811,5.9962759018,0.0,0.0,-0.0115832202,91.0199966431,6.7707448006,0.0,0.0,-0.0046212613,0.0,3.3320920467,0.0,2.3320920467,3.2000000477,3.6009535789
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,2.4921579361,5.913008213,0.4915931225,1.2312529087,0.5417060256,1.0,4.2896747589,0.1510629505,0.25,0.0,3.1803410053,13.9952611923,0.0,12.3981561661,0.2911643982,1.2180250883,0.0,2.3132982254,-0.2321791649,21.268913269,65.1800003052,1.878012538,0.0,0.0,0.1396896392,22.3289241791,2.0867042542,0.7224349976,-0.0681710616,747.0399780273,33.0172195435,0.1115107089,0.0,0.0165017918,0.0945532098,35.2110366821,10.0,37.0965042114,5.7800002098,10.0623569489
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.0,2.519339323,0.5248906612,0.4082483053,0.0,0.0,2.1310377121,0.0,0.0,2.0,1.0497813225,0.0,0.0,1.0,0.1526424736,0.5951700807,0.0,0.0,-0.0496864542,28.1382598877,0.0,0.0,0.0,0.0,-0.0685682073,9.8552122116,0.0,0.0,0.0419334248,29.0300006866,17.5679664612,0.0,0.0,0.0,0.0,17.4255065918,0.0,0.0,2.25,4.6861371994
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,3.0,2.5177867413,0.6428571343,0.6666666865,0.0,2.0,2.4196076393,0.4132653177,0.0,0.0,1.2857142687,0.0,0.0,0.0,0.1345217228,1.4578629732,0.0,0.0,-0.0448405743,36.8510131836,0.0,0.0,0.0,0.0,-0.0672608614,12.8069496155,0.0,0.0,0.0448405743,5.0399999619,29.2324562073,0.0,0.0,0.0,0.0,34.8510131836,0.0,0.0,2.2222223282,5.5355734825
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.7999999523,2.4454548359,0.1918991059,0.5773502588,0.1666666716,0.0,1.6148395538,0.0,0.0,2.0,0.8436322212,1.0,0.0,2.1491398811,0.2162585109,0.2067425549,0.0,0.5083158612,-0.1617184579,15.6221981049,84.8099975586,0.2353945971,0.0,0.0,0.1293534487,10.6666183472,0.1762586534,0.0819891617,-0.1208523065,88.0400009155,15.8048448563,0.0166666675,0.0,0.0450880602,0.0298142396,11.3361244202,1.0,7.7796506882,2.5199999809,4.8379821777
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.7999999523,2.2296154499,0.1360827684,0.5773502588,0.1666666716,0.0,1.4714045525,0.0,0.200000003,0.0,0.8237323761,3.3019273281,0.0,5.6568541527,0.2504577339,0.1571348459,0.0,0.4396439791,-0.0724458024,9.5489377975,34.1399993896,0.1239283383,0.0,0.0,-0.0126350112,8.6641836166,0.1227968559,0.0453609228,-0.0102426624,88.0199966431,11.328368187,0.027777778,6.0,-0.1125938594,0.0226804614,8.328368187,0.0,2.6641838551,2.5199999809,4.1258978844
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,3.0,1.0059289932,0.0714285746,0.6666666865,0.0,2.0,0.520821631,0.0051020407,0.0,0.0,0.1428571492,0.0,0.0,0.0,0.3345066011,0.0539949238,0.0,0.0,-0.1115022004,12.0081768036,0.0,0.0,0.0,0.0,-0.1672533005,7.3271403313,0.0,0.0,0.1115022004,5.0399999619,11.3312282562,0.0,0.0,0.0,0.0,10.0081768036,0.0,0.0,2.2222223282,2.5118579865
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,4.0,1.0122818947,0.0559016988,0.4082483053,0.0,0.0,0.4929443598,0.0,0.0,0.0,0.1367185116,0.0,0.0,0.0,0.1281160712,0.0322748609,0.0,0.0,-0.088951461,6.8544330597,82.1299972534,0.0,0.0,0.0,0.0218615532,5.0244503021,0.0,0.0,0.0030318671,61.0400009155,5.633105278,0.0,0.0,0.0,0.0,2.9134540558,0.0,0.0,2.25,2.5245637894
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,7.9012346268,3.1764786243,0.3352603912,1.1051716805,0.0,2.0,2.2571799755,0.0,0.814325273,0.0,0.8779042959,1.0,1.0,2.8284270763,0.3595957756,0.2272663265,0.8944271803,0.4996002018,-0.1446981877,14.0433835983,73.1299972534,0.2488600463,0.9428090453,0.0,-0.0191472489,11.8548192978,0.1793234348,0.0713865459,0.0491924658,374.049987793,14.988951683,0.0,0.0,-0.2265982926,0.0,10.8821125031,2.0,10.9928302765,5.625,6.6113162041
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,5.25,6.5346956253,0.7277338505,3.0556881428,0.2768545449,1.0,4.8934402466,0.1168584675,1.6286505461,1.0,3.1775081158,4.5218858719,0.0,14.4383792877,0.7294740677,1.2433741093,0.0,2.0151696205,-0.2919751108,40.4512176514,92.3499984741,1.3756572008,0.0,0.0,0.0521344244,31.2985782623,1.5142086744,0.6134012938,0.006663328,472.1000061035,51.6930084229,0.0481125228,0.0,-0.4455418289,0.0817336366,52.8098297119,10.0,49.9362373352,8.131483078,12.259308815
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,3.7869822979,3.4611604214,0.2011844665,0.612372458,0.0721687824,1.0,2.2658553123,0.0,0.0,2.0,1.2849231958,7.7323160172,0.0,4.8137040138,0.2706693411,0.2431208491,1.1625392437,0.7592005134,-0.1656497419,12.5489377975,26.2999992371,0.2269257307,1.0,0.0,0.0517289527,11.9962759018,0.2184725106,0.1729680896,-0.0171420313,331.0199890137,14.7707452774,0.032075014,0.0,-0.0034541036,0.0226804614,10.9962759018,5.0,7.9962759018,4.7928996086,6.4103546143
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,2.6666667461,1.5270013809,0.150000006,0.5690355897,0.0,0.0,0.9288632274,0.0223606806,0.25,0.0,0.4289992452,0.0,1.0,0.0,0.1619955152,0.207906872,0.0,0.0386698321,-0.1159173772,9.6289024353,76.75,0.0477985442,0.5,0.5,0.0992876366,7.7441020012,0.0091287093,0.0,-0.0974544436,79.0500030518,9.3527565002,0.0,0.0,0.0330864191,0.0,8.0759153366,0.0,3.3279349804,3.0612244606,3.7498891354
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,3.25,5.8783073425,2.8669059277,3.4488782883,0.1666666716,0.0,6.7086491585,0.4652875662,0.0,7.0,2.87028265,0.5,0.0,5.1115446091,0.0750797763,2.5450434685,3.9726896286,1.9222353697,-0.0243459865,16.7744693756,20.2299995422,3.0419032574,9.2641029358,0.0,-0.0112260208,16.3320922852,4.0123500824,0.6629714966,-0.0018456215,1360.0100097656,26.6641845703,0.020833334,0.0,-0.0001244479,0.0509836152,26.3283672333,3.0,27.3246440887,4.3491125107,11.6019144058
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,1.645714283,5.1363711357,0.5206701756,1.1049046516,0.6916624904,1.0,4.0106768608,0.0983733982,0.0,1.0,2.9285049438,4.2842607498,0.0,10.8581981659,0.1448693424,1.0777152777,1.0542114973,2.3298811913,-0.0634071454,16.0799636841,,1.7603868246,2.4494898319,0.0,0.0006039949,17.8309268951,2.0769603252,0.8857302666,-0.0574085936,631.0300292969,26.6894702911,0.1214698255,0.0,0.0634891316,0.2036590874,25.3294811249,8.0,21.717086792,3.785599947,8.5410718918
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.3333334923,2.1123723984,1.1123723984,1.5606601238,0.0,0.0,2.3164966106,0.0,0.0,3.0,0.612372458,0.0,0.0,0.0,0.1681716144,0.612372458,0.0,0.0,-0.0867317319,6.7744688988,9.2299995422,0.2041241527,0.0,0.0,-0.012809515,5.6641840935,0.0,0.0,0.0154554388,259.0100097656,7.9962759018,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.6326531172,4.9082484245
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,6.0941829681,7.9229507446,0.5938183069,1.609595418,0.1824698299,1.0,5.8675584793,0.0514953621,0.915581584,1.0,3.8482723236,12.6179504395,0.0,19.1938896179,0.5457122922,0.956941247,1.961612463,2.6022365093,-0.2047571689,26.8723449707,,1.2024879456,1.8573538065,0.0,0.0443832651,25.9925518036,1.2913258076,1.0284208059,-0.0742275864,1610.0500488281,36.0953903198,0.020833334,3.0,-0.2550532222,0.0410786979,39.3171958923,11.0,43.0879402161,9.474609375,13.2485637665
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,1.4512472153,3.6100423336,0.238835454,0.5384516716,0.271304518,0.0,2.5683755875,0.0481125228,0.0,0.0,1.823361516,8.7370290756,0.0,10.127366066,0.026916787,0.5322293043,0.0,1.2504627705,-0.0087642707,11.3599882126,26.0200004578,0.7070689797,0.0,0.0,-0.0041762013,12.166185379,0.7458570004,0.3501898944,-0.0004948626,331.0100097656,16.3323707581,0.0518340394,0.0,-2.29651013796683e-05,0.0715930611,15.4985561371,8.0,9.4985561371,3.1640625,6.1188020706
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,5.6804733276,4.8269152641,0.5083295107,1.2586736679,0.0,1.0,3.3921380043,0.0916609988,3.9092679024,1.0,2.096988678,0.200000003,1.4142135382,3.9667105675,0.7486750484,0.9061870575,0.3162277639,0.9783211946,-0.2126146704,24.501247406,163.25,0.8025432825,1.132160902,0.0,-0.1189123169,20.5707473755,0.765779078,0.2156360894,-0.036623206,718.0999755859,27.3418636322,0.0,0.0,-0.0994823426,0.0,34.4953613281,4.0,30.8583774567,8.9917354584,9.4880638123
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.8554243445,8.0455274582,2.7568840981,2.6864669323,2.7480802536,0.0,8.9014196396,2.7082927227,0.0,0.0,9.4158563614,1.8898816109,0.0,7.770720005,0.2541313469,9.4843206406,0.0,7.6142730713,-0.0035734896,64.2765197754,0.0,16.9049129486,0.0,0.0,-0.1038156897,32.7104225159,28.0790271759,4.1605353355,-0.127513051,535.0599975586,74.0370788574,0.8453323245,4.0,0.0828616917,2.5404911041,139.9274902344,2.0,113.3135986328,2.8612754345,13.4745693207
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,,1.487446785,0.4545686543,0.5773502588,0.0,2.0,1.4446408749,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0571735762,0.0,0.0,0.0,-0.0317894146,19.4255065918,0.0,0.0,1.0,0.0,0.0032026253,6.9034748077,0.0,0.0,0.0,13.0200004578,14.6162281036,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,3.4748935699
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.2409971952,2.9472391605,0.1923867315,0.6220084429,0.330230087,0.0,2.0375642776,0.013888889,0.0,0.0,1.3561525345,2.4494898319,0.0,6.8981790543,0.4234502614,0.3432716727,0.0,0.8852252364,-0.2689285576,12.3234071732,38.6899986267,0.4183640182,0.0,0.0,0.0918945372,12.6604595184,0.3574207127,0.2140390575,-0.0764918774,199.0299987793,17.7670211792,0.0580769517,0.0,0.0343445726,0.058547169,12.9925518036,6.0,7.7707448006,2.5599999428,5.2028679848
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,2.1463859081,0.0,0.0,0.0,1.0,1.0467664003,0.0,0.0,1.0,0.4932397306,5.6762399673,0.0,0.0,0.1393464953,0.0,1.9192597866,0.2206220627,-0.0563381054,7.7744688988,17.0699996948,0.0,0.0,0.0,-0.0127336746,6.3320918083,0.0,0.0261891391,-0.0030517578,154.0099945068,5.3320918083,0.0,4.0,-0.0033553003,0.0,4.3320918083,0.0,3.3320920467,6.0,4.2949995995
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,5.8775510788,7.0925378799,0.4747458994,1.1064931154,0.1070380881,1.0,4.9362435341,0.0587843731,0.5,4.0,3.1212286949,11.5771121979,0.0,10.9631490707,0.4315318763,0.9102525711,0.0,2.166210413,-0.1741605848,36.6944198608,66.5599975586,1.1527066231,0.0,0.1428571492,-0.1677924693,24.2323989868,1.2952022552,0.7880601883,0.1779818833,1027.0600585938,30.3392391205,0.027777778,0.0,-0.0096966615,0.0320644565,32.1542167664,7.0,31.9696884155,9.03125,12.0700979233
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,7.0399999619,5.8673696518,0.1826655418,0.9267767072,0.0,0.0,3.5656068325,0.0,0.0,6.0,1.8172310591,4.1731214523,0.0,0.0,0.7269182205,0.2906191051,0.0,1.1371834278,-0.6004967093,45.8865509033,54.5699996948,0.3820461333,0.0,0.0,0.4202458858,29.5924949646,0.4547245502,0.3529555202,-0.0550851002,443.0799865723,31.2348213196,0.0,0.0,-0.4951970279,0.0,31.5213031769,0.0,37.8250007629,8.3199996948,9.9484701157
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,3.0297265053,5.2541656494,0.3966170847,1.0374574661,0.3238959312,0.0,3.8443229198,0.0339391753,0.5,1.0,2.7750573158,4.2514147758,0.2886751294,9.2865495682,0.1800175607,0.7840094566,0.0,1.857670188,-0.0889593437,25.1166439056,125.0,0.959335804,0.0,0.1111111119,0.0293857157,22.4712314606,0.891325295,0.6385396123,-0.0146749821,385.0700073242,31.5262813568,0.1068347171,0.0,0.0024026108,0.1145410463,27.4687175751,6.0,22.6650505066,5.5576558113,8.899769783
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,1.3333333731,4.351913929,0.2734370232,0.6054988503,0.6069132686,0.0,3.1461014748,0.0581011325,0.0,0.0,2.339174509,9.7142000198,0.0,13.1604700089,0.060581319,0.6648891568,0.0,1.7275500298,-0.0266684312,13.3599882126,12.8900003433,0.9972983599,0.0,0.0,-0.0064587113,15.3323707581,1.1235833168,0.6008019447,0.0021947857,373.0100097656,21.6647415161,0.1201052815,0.0,0.0005823509,0.1457924694,19.6647415161,10.0,13.3323707581,3.2925169468,7.0660157204
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,8.0,3.2365968227,1.2949466705,1.9689084291,0.0,0.0,3.272397995,0.0,0.0,5.0,0.7575482726,0.0,0.0,1.0,0.2520926893,0.5075482726,1.4755759239,0.3706011474,-0.0883537829,10.5489377975,29.4599990845,0.4316053689,1.4142135382,0.0,-0.1181759462,8.9962759018,0.5569401383,0.0,0.0974648297,504.0199890137,12.9925518036,0.0,0.0,-0.0006374926,0.0,7.1065611839,1.0,5.3320918083,3.239669323,6.6399188042
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,2.5599999428,5.1953310966,0.5548599958,1.3481097221,0.6016615629,0.0,3.9709734917,0.1111963317,1.2438160181,2.0,2.8700022697,0.200000003,1.0,4.2711215019,0.7644725442,1.1585632563,0.0,1.90305686,-0.4290352464,22.312297821,141.3000030518,1.4627360106,0.0,0.25,0.1619536579,21.3220348358,1.590133667,0.6100322604,-0.2343804091,884.0900268555,32.2832603455,0.1157548502,0.0,0.15759179,0.1454438567,35.1358375549,3.0,29.1673641205,5.3254437447,8.9452810287
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,6.328125,7.8457565308,0.4975661337,0.8106172085,0.1443375647,0.0,5.496099472,0.0912870914,0.0,5.0,3.6270036697,19.9961662292,0.0,11.8647785187,0.3098405302,1.024425149,2.9559595585,2.437833786,-0.151681006,29.8472099304,12.470000267,1.2232815027,1.1905508041,0.0,-0.1158677191,25.1144771576,1.4604908228,0.7548673749,0.2057525367,1516.0300292969,30.6127548218,0.0641500279,0.0,-0.0757292882,0.0357750319,30.3243846893,12.0,28.3983058929,9.9039783478,13.1686353683
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,5.5,6.9194335938,0.5888137817,2.7269730568,0.1240028217,0.0,4.8621311188,0.114049226,1.4422495365,5.0,3.0936770439,4.8446130753,0.0,8.8626251221,0.493632853,1.1376110315,3.5709805489,2.2454388142,-0.170768559,31.6839733124,94.8799972534,1.5959018469,1.5553046465,0.0,0.0104093608,27.790145874,2.0282189846,0.8973777294,0.087391682,1015.0999755859,43.4582748413,0.020833334,0.0,-0.1111900508,0.0383675173,45.1969032288,7.0,52.2169647217,8.9090909958,12.5916547775
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,7.4380164146,4.9009256363,0.1178511307,0.2041241527,0.0,0.0,2.5122373104,0.0,0.0,2.0,1.4950817823,2.9939575195,0.0,2.8048877716,0.6945096254,0.1795583814,0.0,0.9417517781,-0.4884274006,37.4616661072,27.6900005341,0.250215739,0.0,0.0,0.0673354194,18.8477649689,0.2301936448,0.2555112839,0.2309539616,352.0599975586,21.1243247986,0.0,0.0,-0.2459416538,0.0,19.0683345795,1.0,20.9097862244,9.0909090042,8.7393093109
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.7999999523,2.6076071262,0.0962250456,0.2041241527,0.0721687824,1.0,1.614807725,0.0,0.0,0.0,1.035274744,7.7323160172,0.0,3.9654064178,0.0012121764,0.1791524887,2.0041451454,0.5891216993,-0.0002773625,8.0,0.0,0.1747924685,0.5,0.0,-0.0002795044,8.0,0.1194349974,0.0823979601,-4.66834135295358e-05,200.0,9.0,0.032075014,1.0,-2.49632171289704e-06,0.0185185187,7.0,5.0,3.0,3.1111111641,4.6712083817
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.6399999857,1.6571017504,0.1178511307,0.2041241527,0.0,0.0,1.1379159689,0.0,0.0,2.0,0.4393373132,0.5,0.0,2.0,0.2770530879,0.0527046286,0.0,0.1054092571,-0.100388512,6.5489382744,32.7599983215,0.0,0.0,0.0,-0.0761098117,5.9962759018,0.0,0.0,0.0379717872,101.0199966431,3.6641838551,0.0,0.0,0.0,0.0,3.1065609455,1.0,0.0,1.0,2.8470256329
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.4787099957,10.303360939,5.7543411255,5.0,11.3125,0.0,13.6068620682,8.136382103,0.0,0.0,17.2899150848,0.0,0.0,0.0,0.6028413177,23.7589130402,0.0,15.9015398026,0.1027160212,114.5530395508,0.0,53.3493461609,0.0,0.0,-0.1263610423,49.4208488464,110.983833313,10.7297611237,-0.6940823793,214.1199951172,133.8811035156,4.0613093376,0.0,0.1967058629,13.5892601013,318.3199157715,2.0,321.4173583984,2.3333332539,18.6067218781
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.9965397716,2.8891851902,0.1422588974,0.3333333433,0.2946278155,0.0,1.9584265947,0.0196418557,0.0,1.0,1.3616201878,6.861717701,0.0,6.6689920425,0.1633489728,0.3144410253,0.0,0.9061770439,-0.0787805617,9.7744693756,13.1400003433,0.3942330182,0.0,0.0,-0.0072682626,10.6641836166,0.3003491759,0.1966365874,0.0039691166,184.0099945068,13.9962759018,0.0670614913,0.0,0.0004052171,0.0613984279,9.6641836166,6.0,4.3320918083,2.3195266724,4.8723497391
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.3333334923,1.6735128164,0.0456435457,0.4082483053,0.0,0.0,0.7381652594,0.0,0.0,2.0,0.2810560763,0.0,0.0,0.5,0.2514232695,0.0322748609,1.0,0.1367185116,-0.2157339156,7.9089260101,53.3100013733,0.0322748609,0.3333333433,0.0,0.1216314435,6.1624612808,0.0,0.0,-0.0234279092,114.0299987793,7.2134928703,0.0,0.0,-0.0081812581,0.0,3.4982771873,0.0,2.4982771873,3.2000000477,3.5625686646
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,6.4368100166,14.8399686813,1.4938461781,2.9058856964,1.115550518,2.0,11.6217861176,0.3396958113,0.1428571492,2.0,9.6765384674,8.7238016129,0.3333333433,35.1200637817,1.5853497982,3.8125491142,6.8620100021,7.6695594788,-0.8623870015,51.690196991,114.8799972534,6.02780056,13.6887922287,0.0,-0.0270535182,55.1443977356,8.3440074921,4.2299032211,0.2585155964,5852.1098632813,80.1918945313,0.2337350547,0.0,-0.4003483057,0.4880139828,97.4848098755,17.0,100.837020874,14.6319446564,25.9550495148
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,3.8548483849,7.1542649269,0.8165029287,1.6663745642,0.25,1.0,5.3175377846,0.1452528387,0.3333333433,2.0,3.5987882614,9.9319200516,0.0,15.5791988373,0.4431001842,1.5047060251,1.7092216015,2.2720649242,-0.2003627419,38.7489128113,46.5299987793,1.8102060556,0.9177444577,0.0,-0.0621210337,27.231842041,2.079939127,0.9455674291,0.1078533903,876.049987793,41.5739707947,0.055555556,0.0,0.009902522,0.0907718539,47.3447151184,10.0,41.5527610779,7.513007164,12.8574056625
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,3.2256000042,5.1463775635,0.4734451473,0.8951681852,0.2563640773,0.0,3.8718452454,0.0263523143,0.0,0.0,2.5140385628,11.5276460648,0.0,13.4838323593,0.1157158911,0.7254187465,0.0,1.7061471939,-0.0341820568,23.4872226715,20.2299995422,0.89086169,0.0,0.0,-0.0058334423,18.2838287354,1.0321387053,0.5624405742,-0.0041403393,519.0200195313,25.5676593781,0.0561312772,0.0,-0.0500408113,0.0777263269,23.8997497559,11.0,18.5676593781,5.3650794029,8.9070158005
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,1.7013232708,3.2904005051,0.2409028411,0.8333333135,0.3014723957,0.0,2.3037960529,0.0290892664,0.5,0.0,1.5634564161,2.4494898319,0.4472135901,6.8981790543,0.1961831748,0.4605410397,0.0,0.9912294745,-0.0817456767,14.6289024353,71.5999984741,0.51336658,0.0,0.0,0.0274853315,14.9378585815,0.4561049044,0.2788641155,-0.0398529731,157.0500030518,20.795753479,0.0573895946,0.0,-0.0378703661,0.0598532036,17.3254795074,6.0,12.1869115829,3.3950617313,5.9675383568
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,3.9861590862,7.3434934616,2.4849760532,2.372934103,0.2628917098,0.0,7.3195385933,0.3264778256,0.0,1.0,3.8926100731,8.6919021606,0.0,15.6241292953,0.1994372606,2.3767311573,0.0,2.8887805939,-0.1033991873,57.5637664795,0.0,3.6460871696,0.0,0.0,0.0097074164,29.7586860657,4.3334136009,1.0220551491,0.0043916935,499.049987793,65.8004226685,0.055555556,0.0,0.035420455,0.0950690955,47.5173721313,10.0,55.3243217468,6.1854934692,13.3656196594
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.5625,4.5583405495,0.7645850778,1.1547005177,0.2222222239,0.0,3.8083403111,0.3848151267,0.0,0.0,3.4434306622,0.0,0.0,0.0,0.3439757228,2.303845644,0.0,1.7217153311,-0.0017289914,51.3382377625,20.2299995422,2.8750188351,0.0,0.0,-0.1700844914,22.0907783508,3.6385996342,0.3835538328,-0.0847692788,37.0600013733,38.1815567017,0.015625,0.0,-4.79899244965054e-06,0.0955731347,77.8965454102,6.0,58.8057632446,3.3950617313,9.1166810989
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.7041419744,2.8823308945,0.3432217836,0.7600796819,0.2041241527,0.0,2.1881504059,0.0545544736,0.0,0.0,1.3642612696,1.6509636641,0.0,5.8538007736,0.1022870168,0.5714117289,0.0,0.6797771454,-0.0191074349,17.4327297211,52.0400009155,0.4581817687,0.0,0.0,-0.0281512365,11.2841081619,0.5179700851,0.1239989176,-0.0078184409,184.0299987793,16.5682163239,0.0240562614,0.0,-0.0175044183,0.0550550148,17.0104885101,6.0,6.6440958977,2.7222223282,5.5206446648
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,4.0,2.0772221088,0.3711537421,0.4082483053,0.0,2.0,1.6248376369,0.0,0.0,0.0,0.7423074841,0.0,0.0,1.0,0.097662881,0.4208487868,0.0,0.0,-0.0319355763,28.1382598877,0.0,0.0,0.0,0.0,-0.0436616763,9.8552122116,0.0,0.0,0.0267658122,5.0300002098,17.5679664612,0.0,0.0,0.0,0.0,17.4255065918,0.0,0.0,2.25,4.4790306091
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,2.9789075851,6.6454401016,0.5042631626,1.2409874201,0.4647260606,1.0,4.6572780609,0.0863115713,0.0,4.0,3.2863502502,6.9867053032,1.4422495365,12.2722549438,0.3718900979,1.0640786886,2.5399005413,2.3821880817,-0.1316241026,22.2144203186,62.7700004578,1.5806368589,3.486389637,0.0,-0.243179664,23.8553771973,2.005572319,0.9366534352,0.3155995011,1064.0500488281,34.2121505737,0.0984330252,1.0,-0.1615897119,0.1148382276,38.8211784363,8.0,36.3504867554,6.4058270454,11.5370330811
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,3.0,4.1409039497,0.5669466853,0.2886751294,0.0,0.0,3.1569364071,0.0,0.0,2.0,3.3780827522,0.5,0.0,2.0,0.1166672334,1.7563183308,0.0,0.6428571343,-0.0204532295,100.2289352417,0.0,1.2625464201,0.0,0.0,-0.0550944582,18.2570877075,0.0,0.0,-0.0032889203,70.0299987793,23.9097633362,0.0,0.0,0.0205029882,0.0,73.499458313,1.0,19.6369514465,3.2000000477,7.0533790588
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,3.75,4.8538122177,0.3450098634,1.3402068615,0.3393459022,1.0,3.317032814,0.0419318825,0.5952754021,2.0,2.1208927631,4.7550501823,0.0,10.7516336441,0.514703989,0.6111943126,0.0,1.3481688499,-0.2462103963,22.5923213959,116.1800003052,0.7066467404,0.0,0.1428571492,-0.012159829,22.0997619629,0.6198229194,0.3581900299,0.0113497218,423.0700073242,31.2025985718,0.0544982255,1.0,-0.0880708992,0.0521887913,26.5383224487,6.0,27.8153190613,6.4378700256,8.9915218353
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,3.9600000381,4.3974356651,0.3167944849,1.0147414207,0.1642664224,1.0,2.8141586781,0.0196418557,0.0,3.0,1.5841141939,2.3348152637,0.0,7.1884422302,0.3474411368,0.4350973666,2.0059378147,1.0791816711,-0.1639329791,16.268913269,67.8399963379,0.557734251,2.059476614,0.0,-0.0306522343,15.4948320389,0.5440499187,0.2806943655,0.0124955066,602.0399780273,20.7127609253,0.0240562614,0.0,-0.0227768589,0.0344681032,19.2144832611,6.0,16.8548202515,5.7777776718,8.3191833496
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.8779149652,6.8405342102,2.0059006214,1.0292377472,2.0096926689,0.0,7.5675706863,1.165900588,0.0,6.0,7.1945314407,4.9481544495,0.0,0.0,0.229506135,5.2049198151,0.0,5.4244785309,-0.1932089031,23.8581314087,50.9300003052,6.7855606079,0.0,0.0,0.2416664064,25.9042739868,7.1573114395,0.8049844503,-0.2747899592,515.049987793,28.8933944702,1.1384199858,0.0,0.1115793884,3.3313217163,30.0129337311,0.0,12.0,1.8367346525,8.1506671906
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,4.4800000191,2.1421496868,0.1931695044,0.8796527982,0.0,0.0,1.3227764368,0.0250000004,0.7211247683,0.0,0.6432700753,0.0,2.3784141541,0.0,0.1578584015,0.265360415,0.0,0.1996538788,-0.091661036,14.1233472824,114.3700027466,0.1476347595,0.5,0.8164966106,0.1033010334,12.0451154709,0.0991049334,0.0074535599,-0.1458952576,106.0800018311,15.0133867264,0.0,0.0,0.0800224319,0.0,13.1006908417,0.0,11.8469696045,4.760330677,5.066385746
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,4.3878116608,3.4017746449,0.213915512,1.1123723984,0.2431208491,1.0,2.1517207623,0.0087841051,0.5503212214,1.0,1.1547832489,1.6509636641,0.3651483655,4.1418600082,0.4287234247,0.2652790248,0.0,0.6667577624,-0.1991003454,18.5378284454,127.4300003052,0.2638207674,0.0,0.125,-0.1357632577,17.1279373169,0.1804618686,0.15096201,0.246946618,218.0800018311,23.1200561523,0.0348563716,0.0,-0.0777530223,0.029990809,18.344783783,3.0,15.0448522568,5.7777776718,6.7984366417
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,2.75,4.4700846672,0.3591167629,0.9106836319,0.2628917098,0.0,3.2440168858,0.027777778,0.0,0.0,2.1547005177,9.9074840546,0.0,14.0599384308,0.053954564,0.6071224213,0.0,1.351139307,-0.0173184574,14.7199764252,52.0400009155,0.6603750587,0.0,0.0,-0.0089436974,15.3323707581,0.7096390128,0.4530389309,-0.0006690023,547.0200195313,20.6647415161,0.055555556,0.0,0.0002289365,0.0598527938,18.6647415161,10.0,12.3323707581,4.6799998283,7.7735028267
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.0,3.0747177601,0.3273268342,0.2886751294,0.0,0.0,2.1403152943,0.0,0.0,2.0,1.7044349909,0.5,0.0,2.0,0.1493640989,0.7423074841,0.0,0.3711537421,-0.0248940159,29.1382598877,0.0,0.4208487868,0.0,0.0,-0.0746820495,10.8552122116,0.0,0.0,0.0,70.0299987793,12.8069496155,0.0,0.0,0.0248940159,0.0,23.3289813995,1.0,8.7127532959,3.2000000477,5.3932442665
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,3.0,2.0257134438,0.4238583744,0.6666666865,0.0,1.0,1.7351988554,0.0677630901,0.5,1.0,0.5600312352,0.0,0.0,0.0,0.3329547346,0.4370307326,0.0,0.0,-0.1097811535,22.974445343,37.2999992371,0.0,0.0,0.0,-0.1574406773,9.5676584244,0.0,0.0,0.1007444635,19.0400009155,19.0548820496,0.0,0.0,0.0,0.0,15.7279424667,0.0,0.0,2.2222223282,4.2005991936
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,2.0,2.4994387627,0.1118033975,0.5,0.0589255653,0.0,1.5926589966,0.0124225998,0.5,0.0,0.9670121074,6.0836434364,0.0,3.0418217182,0.0652770624,0.1899574995,0.0,0.5497102141,0.0070168902,10.9089260101,45.8199996948,0.1696536392,0.0,0.0,-0.0229502823,10.2731170654,,0.0692608058,-0.0154836476,124.0299987793,12.7710237503,0.032075014,0.0,-0.0011825055,0.014344383,10.6607379913,6.0,6.4945530891,3.239669323,4.6504616737
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,1.7751479149,4.9471058846,0.7597144246,1.0983332396,0.2113743275,0.0,3.9929819107,0.3792923391,0.0,0.0,3.6157224178,0.0,0.0,0.0,0.433054328,2.3279147148,0.0,2.0393161774,-0.0891679823,52.3382377625,9.2299995422,3.11297369,1.7854902744,0.0,-0.1844205707,23.422870636,3.9619312286,0.4629540443,-0.0211005118,100.0599975586,39.1815567017,0.015625,0.0,0.0280409735,0.0949643031,79.8965454102,6.0,66.709236145,4.0221605301,10.07771492
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,4.5,6.5859093666,0.831987083,1.4082483053,0.2140761763,0.0,5.2985253334,0.1490712017,0.0,0.0,3.3137245178,11.8767204285,0.0,14.311630249,0.1873425841,1.3766894341,6.5657243729,2.0595850945,-0.124896735,19.7199764252,6.4800000191,1.2649799585,3.110609293,0.0,0.0202112142,20.9971122742,1.19495368,0.8466051221,0.0100406865,1422.0200195313,27.6647415161,0.055555556,0.0,0.0009555244,0.064128913,26.6647415161,11.0,20.3323707581,7.135802269,12.2203359604
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,4.5,7.0750980377,0.762588501,1.6993587017,0.0897791907,1.0,5.3227128983,0.203542769,1.3013952971,4.0,3.7600698471,8.4793729782,0.0,7.8398680687,0.3934070766,1.6807136536,3.9632380009,2.6822021008,-0.2255831808,28.5856170654,83.0599975586,2.1848065853,0.8434326649,0.0,0.1109411344,28.8926029205,2.4931714535,0.9320324063,-0.0452685617,1102.0600585938,37.1619338989,0.027777778,0.0,0.0249997992,0.0379752778,40.3289871216,7.0,36.3268280029,7.6952662468,11.6241102219
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.0,1.3493353128,0.0,0.0,0.0,0.0,0.5576775074,0.0,0.0,2.0,0.2041241527,0.0,0.0,0.0,0.025897136,0.0,1.0,0.0,-0.0077446112,4.7199759483,38.0499992371,0.0,0.0,0.0,-0.0047529396,3.5261733532,0.0,0.0,-0.0004510177,109.0199966431,2.3323705196,0.0,0.0,0.0,0.0,1.1661852598,0.0,0.0,3.0,2.7844569683
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,1.185185194,2.0649492741,0.0833333358,0.2041241527,0.1020620763,0.0,1.2374774218,0.0,0.0,2.0,0.7359378934,3.3019273281,0.0,2.8284270763,0.2623172998,0.1334928423,0.0,0.4025448859,-0.1060950086,8.5489377975,33.3699989319,0.1263664812,0.0,0.0,-0.0934500396,7.9962759018,0.0248451997,0.0248451997,0.1070423573,127.0199966431,9.328368187,0.027777778,0.0,-0.0386559516,0.0124225998,5.1065611839,3.0,2.6641838551,2.34375,3.7946195602
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,9.036860466,7.7741765976,0.6453704238,1.3034164906,0.1642664224,1.0,5.6566081047,0.0152145158,0.125,3.0,3.2304360867,11.5481672287,0.0,12.0373210907,0.4112203717,0.7217709422,4.5691962242,1.9956820011,-0.205573976,24.6833953857,62.0499992371,0.7143465281,2.4587907791,0.0,-0.0381813832,23.6607379913,0.6959858537,0.6850381494,0.0950892419,1939.0400390625,29.5462970734,0.0240562614,2.0,-0.0965707377,0.0375895612,29.2655773163,9.0,24.4911079407,11.5226335526,13.7495250702
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,1.8208264112,6.9700846672,0.602670908,1.1610543728,0.6752622724,0.0,5.4537386894,0.1410567909,0.0,0.0,4.3709039688,17.6548461914,0.0,31.8787746429,0.0,1.514966011,0.0,3.4894938469,0.0,20.0,0.0,2.4707217216,0.0,0.0,0.0,24.0,3.4527952671,1.7387046814,0.0,916.0,36.0,0.1115429029,0.0,0.0,0.2085877955,40.0,12.0,35.0,4.75,10.9282035828
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,,1.7236068249,1.1708203554,2.0,0.0,0.0,2.1708204746,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0706992447,0.0,0.0,0.0,-0.0160443913,5.7744688988,20.2299995422,0.0,0.0,0.0,-0.0193052292,4.3320918083,0.0,0.0,0.0,176.0099945068,6.9962759018,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,3.9472136497
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.3333333731,2.0,0.0,0.0,0.0,0.0,1.1547005177,0.0,0.0,0.0,0.6666666865,9.1254653931,0.0,0.0,0.0,0.0,0.0,0.3849001825,0.0,6.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,114.0,6.0,0.0370370373,0.0,0.0,0.0,3.0,6.0,0.0,2.2222223282,3.464101553
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,2.4000000954,5.8738288879,0.5642843843,1.2979489565,0.6193464398,1.0,4.5061950684,0.1168379784,0.3333333433,1.0,3.3201050758,9.7283735275,0.0,17.9952964783,0.1712286919,1.2216806412,1.2694094181,2.4450805187,-0.0577469021,19.9089260101,40.5400009155,1.7175041437,1.481647253,0.0,-0.028392151,21.2179279327,1.9637246132,1.0106489658,0.0077473186,783.0300292969,31.0482978821,0.1538961083,0.0,-0.0066590416,0.2186677903,31.4352073669,9.0,24.6607379913,5.1747918129,10.0512342453
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,4.0,1.8493353128,0.0,0.0,0.0,0.0,0.9541241527,0.0,0.0,2.0,0.3943375647,1.0,0.0,0.0,0.0258238483,0.0,1.4142135382,0.1443375647,-0.0078776879,5.7199759483,38.0499992371,0.0,0.0,0.0,-0.0044043073,4.5261731148,0.0,0.0,-0.0005976643,176.0200042725,3.3323705196,0.0,0.0,-3.22642299579456e-05,0.0,2.3323705196,1.0,1.1661852598,4.0,3.491563797
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,2.2222223282,2.3207380772,0.1826655418,0.9267767072,0.0,0.0,1.4931509495,0.0,0.0,0.0,1.0067341328,0.0,0.0,0.0,0.5767914653,0.4109974802,0.0,0.3355780244,-0.6166159511,16.7482891083,54.5699996948,0.3299279809,0.0,0.0,0.6478646994,17.7372817993,0.0,0.0,-0.4259050488,200.0500030518,18.3833332062,0.0,0.0,0.1062605754,0.0,11.9888277054,0.0,3.0,3.1111111641,5.3041491508
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,2.8444445133,3.9268648624,0.2831861973,0.7814744115,0.1841952801,0.0,2.6674807072,0.0,0.0,2.0,1.4600086212,1.6509636641,0.0,4.2458357811,0.2140589356,0.3477359116,1.5,1.0845874548,-0.1591655612,18.6221981049,84.8099975586,0.5622264743,0.711378634,0.0,0.121181123,13.6666183472,0.5061798096,0.323128581,-0.1072355434,331.0400085449,19.9710292816,0.0144337565,0.0,0.0388003625,0.0360260978,16.5023097992,4.0,17.113899231,4.1326532364,7.1748452187
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,5.0,6.9837646484,1.1773918867,2.1652846336,0.2384839505,1.0,5.7443904877,0.110689126,0.5,3.0,3.498187542,11.8021793365,0.0,15.3864774704,0.4106725156,1.5743954182,2.7525408268,1.8872406483,-0.1804464459,31.0361614227,46.5299987793,1.2846218348,1.8258532286,0.0,-0.1375786066,25.2801055908,1.2650591135,0.7890217304,0.1697276682,1101.0400390625,37.6704940796,0.055555556,0.0,-0.044872798,0.0789166689,37.4449653625,9.0,24.2801055908,7.513007164,12.7235126495
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0958368778,0.0,0.0,0.0,0.0,1.3887301683,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0293095913,0.0,1.0,0.0,-0.0118375355,46.2580909729,0.0,0.0,0.0,0.0,-0.0028172601,7.6526756287,0.0,0.0,0.0,43.0099983215,6.6526756287,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,3.6710677147
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,5.0578513145,5.8464198112,0.3484405577,1.0088620186,0.2231919914,2.0,3.8889846802,0.0308992341,0.1111111119,2.0,2.5547280312,6.8758449554,0.0,11.6394462585,0.5151017308,0.6466970444,1.2108815908,1.5343818665,-0.2141688317,23.4033718109,,0.6942477822,1.1258000135,0.0,-0.1030211821,23.3530979156,0.6345825791,0.3916192353,0.174905628,776.0599975586,30.2110366821,0.0489014611,5.0,-0.206710875,0.0459533446,31.4837837219,2.0,24.8203105927,8.4444446564,10.790760994
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,7.1999998093,3.2582678795,0.0,0.0,0.0,0.0,1.471150279,0.0,0.0,2.0,0.834918499,2.5250647068,0.0,0.0,0.463006407,0.0,0.0,0.4451779723,-0.3359393179,24.974445343,18.4599990845,0.0,0.0,0.0,0.0628999621,12.2318429947,0.0,0.0944911167,0.1625906825,169.0399932861,12.5281553268,0.0,0.0,-0.2259941995,0.0,9.6779441833,0.0,8.5676584244,7.0,5.9127106667
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.5,5.444829464,0.6006983519,0.9855985641,0.2845177948,0.0,4.3870663643,0.0,0.0,0.0,3.0116372108,8.6919021606,0.0,12.3619976044,0.0795257166,0.8977509141,0.0,2.0243172646,-0.0273062065,21.8477287292,77.3399963379,1.018450737,0.0,0.0,-0.0060334317,19.6719417572,1.2327512503,0.8077200651,-0.0059799911,574.0300292969,28.3438816071,0.055555556,0.0,-0.0344064124,0.1001163945,25.3438816071,12.0,15.6719408035,5.3650794029,8.9982471466
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,1.983471036,5.6849575043,0.5975747705,1.3324118853,0.4455110133,0.0,4.4225282669,0.1555363238,0.200000003,1.0,3.3515183926,5.1551866531,0.0,15.9953508377,0.2708622515,1.3815523386,1.2205431461,2.3164176941,-0.039317064,19.9089260101,60.1599998474,1.8607474566,2.4171004295,0.0,-0.0155247217,20.8303699493,2.4277496338,0.9383678436,-0.0846310556,655.0300292969,31.6607379913,0.0642361119,2.0,-0.109173581,0.1291061342,38.3214759827,7.0,34.3729400635,4.8355555534,9.8579483032
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.9911111593,4.5030398369,1.0185608864,0.7041241527,0.2675286233,0.0,4.2847270966,0.1408590376,0.0,4.0,1.9388232231,0.5,0.0,2.9416828156,0.4484504759,1.1266974211,0.4472135901,1.1841202974,-0.2322307676,122.9620666504,38.6899986267,0.960750401,1.5,0.0,-0.0793997124,21.2263793945,1.1156923771,0.4295106232,0.088327907,351.0400085449,34.8988609314,0.0504582375,0.0,0.0226432234,0.1086460277,38.2523918152,2.0,27.238401413,3.4082839489,7.9454374313
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,6.0,2.2167723179,0.4082483053,0.4082483053,0.0,0.0,1.7641485929,0.0,0.0,3.0,0.460573554,0.0,0.0,1.0,0.098802872,0.1666666716,1.0,0.1795002222,-0.0633709133,8.9089260101,38.6599998474,0.0745356008,2.0,0.0,0.0365481041,7.4390239716,0.0304290317,0.0,-0.0186936315,183.0299987793,7.2727460861,0.0,0.0,-0.0032601105,0.0,5.1624612808,0.0,3.6644625664,4.1666665077,4.5481672287
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.5625,5.9279222488,1.3093073368,1.1547005177,0.2222222239,0.0,5.6902742386,0.8571428657,0.0,0.0,5.8567099571,0.0,0.0,0.0,0.2987281978,4.4810876846,0.0,3.381373167,0.0,58.2765197754,0.0,6.4212737083,0.0,0.0,-0.1493640989,23.7104244232,9.3493843079,0.9988242984,-0.0746820495,192.0599975586,41.4208488464,0.0370370373,0.0,0.0,0.2519763112,90.6973724365,6.0,69.986946106,3.3950617313,10.2674617767
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,3.3361549377,10.7917537689,3.1404156685,4.1045436859,0.9760469198,2.0,10.9718980789,0.8000904918,0.0909090936,5.0,8.3687553406,8.3045473099,0.0,18.9452610016,0.2926646769,5.5065665245,7.0854935646,7.1116232872,-0.1802020818,29.268913269,,9.3279514313,6.846824646,0.0,0.0461323522,31.3289241791,12.5017881393,4.2163906097,0.0033370282,3654.0400390625,51.9344139099,0.3497796953,2.0,-0.0132539906,0.7629469037,55.6575698853,7.0,53.9859390259,6.7680134773,17.5729465485
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,2.8311111927,5.4373116493,0.6606601477,1.2761423588,0.3507329524,0.0,4.2869844437,0.1368867159,0.0,0.0,2.9888892174,5.4696316719,0.0,15.008058548,0.147421211,1.2950687408,0.0,1.7744802237,-0.0306154899,32.1454849243,52.0400009155,1.2786905766,0.0,0.0,-0.0716841966,21.2358455658,1.5336455107,0.6584393978,0.03107352,489.0400085449,32.4716911316,0.0481125228,0.0,0.0067678979,0.1063885093,37.3562355042,10.0,24.1393203735,5.1041665077,9.8865890503
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,4.0,0.7745966911,0.0,0.0,0.0,0.0,0.2645412385,0.0,0.0,0.0,0.0666666701,0.0,0.0,0.0,0.1178221256,0.0,0.0,0.0,-0.0821878314,5.4944453239,58.6100006104,0.0,0.0,0.0,0.0266071763,3.8582651615,0.0,0.0,-0.0033304098,37.0299987793,2.7196512222,0.0,0.0,0.0,0.0,1.5534659624,0.0,0.0,3.0,2.0491278172
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.9911111593,2.9161055088,0.2461550832,0.7051183581,0.1314458549,0.0,2.0435965061,0.0480260849,0.5,1.0,1.3121504784,3.9654064178,0.0,4.2982797623,0.0651360825,0.4631568193,1.3731781244,0.7682703137,0.0067154868,11.9089260101,45.8199996948,0.491504997,1.4142135382,0.0,-0.022695167,11.2731170654,0.3901849389,0.1182549819,-0.0147978775,199.0299987793,14.7710237503,0.027777778,0.0,-0.0017517796,0.0402003787,13.8269233704,5.0,10.1587371826,3.4082839489,5.5731110573
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,1.0629019737,0.0,0.0,0.0,2.0,0.4629100561,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811902,0.0,1.0,0.0,-0.0112892697,10.7127532959,0.0,0.0,0.0,0.0,-0.0026513247,3.9517374039,0.0,0.0,0.0,19.0100002289,2.9517374039,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.4183504581
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.6000000238,3.6468296051,0.2199131995,0.6220084429,0.2821175456,1.0,2.5817933083,0.0240562614,0.0,0.0,1.7948639393,6.6319756508,0.0,8.442111969,0.2628971636,0.4419868588,0.0,1.2203360796,-0.1567465514,12.5489377975,26.2999992371,0.5694006681,0.0,0.0,0.0508396067,12.9962759018,0.6270741224,0.366250515,-0.0131265456,290.0199890137,18.1028366089,0.0532932952,0.0,-0.0113057094,0.0708615333,15.6604595184,7.0,8.9962759018,3.1640625,6.0401110649
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,7.1999998093,2.59010005,0.0,0.0,0.0,2.0,1.3391519785,0.0,0.0,2.0,0.6177992821,2.4068520069,0.0,0.0,0.0685958788,0.0,2.8744328022,0.2886751294,-0.0197550412,8.7199764252,24.0599994659,0.0,0.0,0.0,-0.0336322151,7.6923584938,0.0,0.0589255653,0.0206244085,305.0199890137,6.6647410393,0.0,2.0,-0.0007045534,0.0,5.6647410393,0.0,4.3323702812,7.0,4.983127594
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,7.1999998093,3.0342669487,0.079056941,0.4082483053,0.0,1.0,1.9038007259,0.0,0.0,1.0,1.0171334743,3.9654064178,0.0,1.8072040081,0.0949502066,0.0559016988,1.8072040081,0.542445302,-0.045256488,9.1344566345,44.0800018311,0.0395284705,0.200000003,0.0,0.0004525954,7.4982771873,0.0279508494,0.1184016988,-0.0025219305,344.0199890137,8.0517435074,0.0,0.0,-0.0001451367,0.0,5.4982771873,4.0,4.4982771873,5.1428570747,5.2756404877
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,1.9600000381,5.2623076439,0.4869622588,1.2179063559,0.4216644764,0.0,4.0088534355,0.1005922332,0.200000003,0.0,2.9491922855,6.630592823,0.0,17.8327274323,0.2674404681,1.0578585863,0.0,2.1170182228,-0.0457415208,18.9089260101,60.1599998474,1.4903780222,0.0,0.0,-0.0159832351,19.8303699493,1.9074532986,0.8265532255,-0.0367313884,512.0300292969,29.6607379913,0.0674590394,2.0,-0.1396607757,0.1145650819,33.9891052246,8.0,29.6532897949,4.5918369293,8.9352989197
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,,1.1526260376,0.2581988871,0.5773502588,0.0,0.0,0.9636113644,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0596734099,0.0,0.0,0.0,-0.0337235257,4.7199759483,29.2600002289,0.0,0.0,1.0,0.0038868214,3.6923584938,0.0,0.0,0.0,109.0199966431,3.3323705196,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,3.0245637894
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.555555582,4.7422580719,0.4314733148,1.003067255,0.6669874787,0.0,3.5624005795,0.1130392402,0.0,1.0,2.7032482624,4.2068572044,0.6324555278,9.6525754929,0.2193388641,1.0371751785,1.0439745188,1.8744943142,-0.172578156,16.4399528503,52.0099983215,1.3890746832,1.6708126068,0.5,0.1085241362,18.3294811249,1.5977227688,0.696886301,-0.0647538751,519.0399780273,27.2432613373,0.1143890396,0.0,0.0245469175,0.1558463871,26.994222641,7.0,19.5232849121,3.785599947,8.2811784744
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,1.3333333731,2.1547005177,0.0,0.0,0.0,0.0,1.224744916,0.0,0.0,4.0,0.7440169454,3.3019273281,0.0,0.0,0.3634657562,0.0,0.0,0.4398263991,-0.1817328781,7.5489382744,18.4599990845,0.0,0.0,0.0,-0.1817328781,7.3283677101,0.0,0.0,0.1817328781,166.0200042725,7.3283677101,0.0416666679,0.0,0.0,0.0,3.7744691372,0.0,0.0,2.2222223282,3.644923687
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,1.5625,2.8332791328,0.333319813,1.1547005177,0.2222222239,0.0,2.0832791328,0.0724116191,0.0,0.0,1.3312860727,0.0,0.0,0.0,0.489241302,0.6229662895,0.0,0.6706123948,-0.0081027662,18.7281532288,52.0400009155,0.6083428264,0.0,0.0,-0.2304905504,14.6595106125,0.623713553,0.1207780913,-0.127740562,124.0599975586,23.319021225,0.015625,0.0,0.0079664178,0.0416649766,32.7017288208,6.0,21.2149410248,3.3950617313,5.6665582657
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.9199999571,4.0120882988,0.2886117697,0.7357022762,0.3014723957,1.0,2.793238163,0.0387340896,0.0,0.0,1.9614073038,3.4127874374,0.0,9.7219047546,0.4239076972,0.6039984226,1.4103678465,1.2331819534,-0.284491837,15.3234071732,38.6899986267,0.6972884536,1.0920482874,0.0,0.089897193,15.6604595184,0.6355958581,0.3926045299,0.0134991547,420.0299987793,21.7670211792,0.0580769517,1.0,-0.0709564462,0.0616777726,19.3246440887,6.0,13.6604595184,4.0221605301,7.0646748543
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,3.75,6.9966187477,1.0823193789,1.3551280499,0.2628917098,0.0,5.9518814087,0.1626984179,0.0,1.0,3.7181253433,8.6919021606,0.0,17.8274536133,0.1677103788,1.6759979725,0.0,2.657531023,-0.0756644309,48.8510131836,0.0,2.2754955292,0.0,0.0,-0.0042991117,26.8069496155,2.6175305843,0.97217834,0.0036278188,535.0399780273,45.4231796265,0.055555556,0.0,0.0275249202,0.0950690955,41.613899231,10.0,43.5173721313,6.4378700256,12.3090763092
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.7041419744,3.0267090797,0.3943375647,0.7600796819,0.2041241527,0.0,2.3600423336,0.0481125228,0.0,2.0,1.4347398281,1.6509636641,0.0,5.8538007736,0.0269169584,0.602670908,2.4494898319,0.7599001527,-0.0087634418,9.3599882126,26.0200004578,0.5247862339,2.803965807,0.0,-0.0041722977,9.166185379,0.6386216879,0.148059085,-0.0005053433,328.0100097656,12.3323707581,0.0240562614,0.0,-1.74767610587878e-05,0.0620014109,10.4985561371,4.0,4.3323702812,2.7222223282,5.8094010353
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,9.5625,11.9793787003,1.883505702,1.7928020954,0.0,0.0,9.8344736099,0.0,0.0,6.0,8.8078365326,3.1885612011,0.0,5.5027928352,0.7751102448,4.3253679276,0.0,2.169503212,-0.5840318799,288.2968444824,54.5699996948,2.174069643,0.0,0.0,0.4159199595,63.6533355713,2.1152260303,1.1442030668,-0.2253397852,776.1099853516,85.2536849976,0.0,0.0,-0.1207464859,0.0,203.0398406982,3.0,100.7798233032,10.6875,20.0626068115
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,4.25,6.6288022995,0.8254514337,1.5257834196,0.1924500912,0.0,5.2576022148,0.1907378584,0.0,0.0,3.3447551727,8.6919021606,0.0,15.6241292953,0.2187301368,1.4901270866,5.9023036957,2.0191450119,-0.1278570443,21.0799636841,30.3299999237,1.3852866888,3.770336628,0.3333333433,0.0145726409,22.1632976532,1.3007919788,0.7489910126,0.0091959042,1384.0300292969,29.9971122742,0.055555556,1.0,-0.0166862477,0.0526229776,31.3294811249,10.0,24.9971122742,7.3198571205,12.5132293701
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,2.8125,2.7347207069,0.1178511307,0.2041241527,0.0721687824,1.0,1.7814744711,0.0,0.0,3.0,0.7751481533,2.4068520069,0.0,2.1491398811,0.3609534204,0.0481125228,1.5196713209,0.3790456057,-0.1785084456,9.5489377975,21.7600002289,0.0340206921,0.200000003,0.0,-0.0636957586,9.328368187,0.0196418557,0.0929462537,0.0914844796,268.0199890137,6.9962759018,0.0340206921,1.0,-0.0287741497,0.0196418557,6.4386529922,1.0,4.3320918083,3.1111111641,4.7996244431
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,10.9301128387,19.7898139954,2.7467401028,5.3537888527,1.0168741941,4.0,16.1167888641,0.6081930399,3.2547192574,12.0,11.8547830582,7.3636426926,1.1246826649,31.4953594208,1.6188018322,5.6512360573,11.3853521347,7.9124007225,-0.6503120661,69.733581543,,7.3392977715,31.4605026245,0.0,-0.0541037321,70.0029449463,9.1721744537,3.1953160763,-0.2205005437,11219.16015625,106.5648345947,0.1531143636,8.0,0.28175807,0.2881516218,132.4079284668,7.0,139.094329834,21.3266181946,35.3467788696
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,3.0295858383,7.3420009613,1.1794894934,2.9243700504,0.2303480208,0.0,6.1782102585,0.2660698593,1.3013952971,2.0,4.414106369,7.2520437241,0.0,12.1917543411,0.3263673782,2.2247197628,1.6456085443,2.9535851479,-0.1000508443,34.7133712769,111.0599975586,2.9481232166,0.9182995558,0.0,-0.0218156185,37.3484191895,3.5958423615,1.3834872246,-0.0030446809,747.0700073242,44.1635322571,0.0486111119,0.0,0.0228005089,0.0879636183,46.672000885,8.0,46.502368927,5.4131112099,11.1157712936
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,2.4197530746,5.6933112144,0.5229973197,1.2178713083,0.6281752586,1.0,4.3343906403,0.0797588974,0.0,1.0,3.0681664944,9.7283735275,0.0,17.9952964783,0.1475026011,1.0237314701,1.2694094181,2.3879101276,-0.0847619697,18.1344566345,32.5900001526,1.5756694078,1.481647253,0.0,0.0165650006,19.6644630432,1.7949533463,0.9704699516,-0.0014073736,752.0200195313,28.3841133118,0.1538961083,0.0,-0.0037943714,0.2186677903,25.6644630432,9.0,21.9965553284,4.9382715225,9.6429862976
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.546875,4.5123076439,0.3584137559,0.8941739798,0.6481041312,0.0,3.3538181782,0.0548540242,0.0,0.0,2.4007666111,7.1753926277,0.0,14.3335838318,0.1863854378,0.7331140637,0.0,1.7436937094,-0.0742523223,15.1344566345,39.1599998474,1.0477243662,0.0,0.0,-0.0150849335,16.8303699493,1.2261919975,0.6324706078,0.000700024,443.0199890137,24.6607379913,0.110759601,0.0,-0.0364016704,0.1448793113,22.6607379913,10.0,15.9965543747,3.5387523174,7.5270504951
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,4.8888888359,5.2867422104,0.2357022613,0.4082483053,0.1178511307,0.0,3.1680736542,0.0,0.0,2.0,2.0233387947,8.987528801,0.0,7.8830800056,0.4480705857,0.3683905602,0.0,1.1988707781,-0.3394139111,30.974445343,18.4599990845,0.3938026726,0.0,0.0,0.1441325396,19.231842041,0.4646345377,0.4245090783,-0.0202702098,494.0400085449,22.5281562805,0.027777778,0.0,0.0006461128,0.0392837115,20.231842041,4.0,17.231842041,7.3125,9.222111702
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,1.983471036,5.3434958458,0.5004990697,1.3506923914,0.4624366462,0.0,4.0576462746,0.123337552,1.2539715767,0.0,3.0283033848,4.8131995201,0.0,16.0331611633,0.4050227404,1.1506892443,0.0,2.2060406208,-0.0563324466,21.0978755951,74.5999984741,1.682990551,0.0,0.0,-0.0081074079,21.3283672333,2.1054923534,0.8297848105,-0.1606403738,478.0400085449,32.6567344666,0.0637375191,2.0,-0.1269628108,0.1160540506,39.6492881775,8.0,38.862411499,4.8355555534,9.1750249863
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,4.0,1.4587250948,0.0,0.0,0.0,1.0,0.6969234347,0.0,0.0,1.0,0.2621887028,1.0,0.0,0.0,0.0308170356,0.0,1.4142135382,0.0833333358,-0.013356627,5.7199759483,38.0499992371,0.0,0.0,0.0,-0.0025979176,4.5261731148,0.0,0.0,0.000478247,124.0199966431,3.3323705196,0.0,1.0,6.77801217534579e-05,0.0,2.3323705196,0.0,1.1661852598,4.0,3.068914175
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,3.4951989651,4.3486275673,0.2923781872,1.1969233751,0.3853797615,0.0,2.9632742405,0.0087841051,0.5,2.0,1.8200345039,2.9416828156,0.2857142985,6.4743680954,0.4414976537,0.4279118776,0.0,1.1309409142,-0.2560424805,20.5378284454,116.0999984741,0.4672158062,0.0,0.1111111119,0.0199061595,20.4876003265,0.3350094557,0.282019347,0.0900193155,385.0799865723,28.8121356964,0.0665981099,2.0,-0.1283657998,0.0508730337,21.0682201385,3.0,16.6572933197,5.5576558113,7.966958046
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.6399999857,2.077350378,0.0,0.0,0.0,0.0,1.3194792271,0.0,0.0,2.0,0.8273502588,4.2426404953,0.0,0.0,0.1680220217,0.0,0.0,0.5103103518,-0.0895852074,5.7744688988,9.2299995422,0.0,0.0,0.0,0.0055741915,5.6641840935,0.0,0.0,0.0,149.0099945068,5.6641840935,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.4400000572,3.2366755009
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,5.37890625,6.1315593719,0.5480108857,1.5075405836,0.3020464182,1.0,4.4006767273,0.0152145158,0.0909090936,2.0,2.5781013966,5.6141929626,0.0,12.8350505829,0.3494738638,0.7089488506,2.5736112595,1.6368912458,-0.1162918806,22.6289024353,74.0500030518,0.7856713533,2.5343015194,0.0,-0.0954889879,22.6889133453,0.817220211,0.4568709135,0.019890802,916.049987793,31.0454101563,0.0518340394,5.0,0.0212162212,0.0709469616,29.2115936279,6.0,23.8792247772,7.8520407677,11.2913408279
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.4499999881,9.373591423,4.8790416718,4.4910254478,10.9475278854,0.0,12.0342350006,6.6033849716,0.0,0.0,15.3058862686,0.0,0.0,0.0,0.6506673098,20.1084079742,0.0,13.9175109863,0.1135768592,98.9020080566,17.0699996948,44.4492645264,0.0,0.0,-0.1491029114,44.8494644165,89.2619247437,8.8308315277,-0.709297061,205.1100006104,116.0255813599,3.8288669586,1.0,0.1875564754,11.9094018936,273.0473327637,1.0,258.3005065918,2.2222223282,16.7471828461
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,3.819444418,8.0167484283,0.4565425217,1.0765384436,0.6314643621,2.0,5.6659946442,0.1066713557,0.25,1.0,4.0615763664,17.95054245,0.0,18.253911972,0.3531761765,1.1012393236,2.1318295002,2.8769817352,-0.1269636154,25.268913269,40.6199989319,1.6854362488,0.9139675498,0.0,-0.0523943454,26.6889133453,2.1595685482,1.1331613064,-0.0281174984,1519.0400390625,37.4329681396,0.1370001882,0.0,0.0483098999,0.1491332948,41.7613372803,15.0,42.7606887817,8.3927335739,13.1830968857
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,4.0,0.9205302,0.0,0.0,0.0,1.0,0.3332235813,0.0,0.0,0.0,0.0912870914,1.0,0.0,0.0,0.0975515917,0.0,1.4142135382,0.0,-0.0246754568,4.3599882126,23.7900009155,0.0,0.0,0.0,-0.0208298843,3.1661851406,0.0,0.0,-0.0032704575,24.0100002289,2.1661851406,0.0,1.0,0.0,0.0,1.1661852598,0.0,0.0,3.0,2.2316706181
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,2.2857143879,2.8660960197,0.1333333403,0.402368933,0.0589255653,1.0,1.8187316656,0.0166666675,0.0,0.0,1.1542726755,6.0836434364,0.0,4.7451028824,0.0956367105,0.2573631704,0.0,0.6617596745,-0.0510809496,11.4944448471,58.6100006104,0.2575828731,0.0,0.0,0.0101562077,10.8582649231,0.206043154,0.1066106111,-0.0069508115,234.0299987793,13.2179288864,0.032075014,0.0,4.5975590182934e-05,0.016037507,12.7162055969,5.0,8.3289251328,4.0,5.358528614
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,1.7999999523,2.2685809135,0.1490712017,0.5773502588,0.1666666716,0.0,1.5163978338,0.0,0.200000003,0.0,0.8497092724,3.3019273281,0.0,5.6568541527,0.1517184973,0.1721325964,0.0,0.4526323974,-0.0436642058,9.5489377975,40.4599990845,0.1357567012,0.0,0.0,-0.0077503491,8.6641836166,0.1378708184,0.0496903993,-0.0064877644,140.0200042725,11.328368187,0.027777778,0.0,-0.0681089014,0.0248451997,8.328368187,6.0,2.6641838551,2.5199999809,4.2038283348
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,1.4876033068,2.4047005177,0.1666666716,0.4714045227,0.1666666716,0.0,1.628917098,0.027777778,0.0,0.0,0.9960113168,3.9654064178,0.0,4.2982797623,0.0592666864,0.2886751294,0.0,0.5108973384,-0.0122258915,8.7199764252,52.0400009155,0.2222222239,0.0,0.0,-0.0292183608,8.3323707581,0.1924500912,0.0641500279,0.0122258915,200.0200042725,10.6647405624,0.027777778,0.0,-0.0004149812,0.032075014,9.024728775,6.0,2.3323705196,2.5199999809,4.4641017914
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,4.1522493362,4.1920938492,0.2425769866,0.8164966106,0.1178511307,1.0,2.5859308243,0.0,0.0,3.0,1.4386278391,4.2514147758,0.0,6.7440257072,0.3116502166,0.3000140488,2.4506371021,0.9703999758,-0.1619544476,14.9089260101,41.8199996948,0.3882132471,1.6188703775,0.0,0.0100350883,14.3286466599,0.3473158181,0.2355980873,-0.0081020258,520.0300292969,18.3803901672,0.027777778,0.0,-0.0497260652,0.0237628296,15.3286466599,6.0,13.1624612808,5.671875,7.8191833496
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,6.4000000954,4.4292430878,0.1000000015,0.2041241527,0.0,0.0,2.7424194813,0.0,0.0,4.0,1.6550323963,6.1204638481,1.0,0.0,0.0583857149,0.1822461784,3.6513445377,0.8747089505,-0.0322742648,12.4944448471,32.6699981689,0.2077350318,0.0,0.0,0.0289574042,11.2458248138,0.2115355134,0.2717505991,-0.021194173,674.0300292969,11.2182073593,0.0,0.0,-0.0043430664,0.0,11.3289251328,4.0,10.3289251328,8.1000003815,7.5453162193
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,4.0,2.1035673618,0.0,0.0,0.0,0.0,1.1338933706,0.0,0.0,2.0,0.6428571343,1.0,0.0,0.0,0.0995760635,0.0,0.0,0.0,-0.0248940159,19.4255065918,0.0,0.0,0.0,0.0,-0.0497880317,6.9034748077,0.0,0.0,0.0248940159,37.0200004578,5.9034748077,0.0,0.0,0.0,0.0,8.7127532959,0.0,0.0,3.0,3.6820003986
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,1.6752136946,5.5839648247,0.63428092,1.2137979269,0.7227113247,1.0,4.4292564392,0.162544772,0.0,2.0,3.3592669964,3.9654064178,0.0,8.774230957,0.1435440928,1.4385147095,1.5365290642,2.4791576862,-0.0643381029,17.0799636841,,2.0964193344,5.3737792969,0.0,0.0064515267,18.8309268951,2.8317923546,0.9837570786,-0.0632338077,784.0300292969,28.6894702911,0.1131608337,0.0,0.0647164136,0.2210763246,29.828037262,7.0,24.717086792,4.0329217911,9.4113149643
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.7041419744,2.8153841496,0.3238959312,0.7600796819,0.2041241527,0.0,2.1160254478,0.0481125228,0.0,1.0,1.3032940626,1.6509636641,0.0,5.8538007736,0.0551652946,0.5267806053,1.1447142363,0.6589564681,-0.0140979458,9.7199764252,52.0400009155,0.4285612106,1.5,0.0,-0.0040301164,9.3323707581,0.4751008153,0.1175569668,-0.022219846,289.0199890137,12.6647405624,0.0240562614,0.0,0.0129714888,0.0518340394,10.8309259415,5.0,4.6923584938,2.7222223282,5.3867511749
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,3.2727272511,6.0619764328,0.37856552,0.9469234347,0.1742308587,0.0,4.2489075661,0.0862803981,0.0,6.0,2.8819394112,6.7755832672,0.5,0.0,0.4771089852,0.8982876539,0.0,2.1648476124,-0.3970719278,37.344833374,51.3800010681,1.3547744751,0.0,0.0,0.3448421955,27.6194343567,1.6178482771,0.7581077218,-0.1142477989,659.0700073242,32.3978004456,0.0433229357,0.0,-0.2872263193,0.0699819252,31.7766342163,1.0,33.3348693848,5.7777776718,9.6524009705
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,5.7777776718,5.3227481842,0.4061176777,1.1051716805,0.1178511307,1.0,3.5587120056,0.0,0.25,3.0,1.9298840761,4.9518818855,0.0,8.8730344772,0.417779088,0.4336098135,2.5343232155,1.281486392,-0.1731133908,18.6833953857,58.5600013733,0.5418201089,1.7717279196,0.0,0.0050495435,17.6607379913,0.4500092864,0.3572430909,-0.118505463,849.0399780273,23.0445728302,0.027777778,0.0,0.0634967238,0.0252291188,20.1590156555,8.0,19.9886741638,7.3499999046,9.5646753311
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,4.0,2.0088903904,0.25,0.4082483053,0.0,1.0,1.3579986095,0.0,0.0,2.0,0.6843652129,0.0,0.0,1.0,0.0495115519,0.2834733427,1.0,0.0,-0.0277536027,12.7127532959,0.0,0.0,2.0,0.0,0.0062561417,5.9517374039,0.0,0.0,-0.0032583147,101.0100021362,5.9517374039,0.0,0.0,0.0,0.0,5.9034748077,0.0,0.0,2.25,4.0481071472
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,4.0,1.3838933706,0.0,0.0,0.0,0.0,0.5669466853,0.0,0.0,0.0,0.3214285672,1.0,0.0,0.0,0.0173531659,0.0,0.0,0.0,-0.0043382915,19.4255065918,0.0,0.0,0.0,0.0,-0.0086765829,6.9034748077,0.0,0.0,0.0043382915,3.0199999809,5.9034748077,0.0,0.0,0.0,0.0,8.7127532959,0.0,0.0,3.0,3.2677867413
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.0,3.2774603367,0.0,0.0,0.0,0.0,1.9639610052,0.0,0.0,2.0,1.9285714626,1.0,0.0,0.0,0.0663592517,0.0,0.0,0.0,-0.0165898129,90.5161819458,0.0,0.0,0.0,0.0,-0.0331796259,14.3053512573,0.0,0.0,0.0165898129,37.0200004578,13.3053512573,0.0,0.0,0.0,0.0,44.2580909729,0.0,0.0,3.0,5.3421354294
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,2.4793388844,4.2707257271,0.2628917098,0.6220084429,0.190371424,0.0,2.9880337715,0.027777778,0.0,0.0,2.0178060532,12.7816572189,0.0,11.708480835,0.026977282,0.496011287,0.0,1.3061726093,-0.0086592399,13.3599882126,26.0200004578,0.5801875591,0.0,0.0,-0.0044722264,14.166185379,0.6114196181,0.3868945241,-0.0003433708,469.0100097656,18.3323707581,0.0598527938,0.0,-1.36024173116311e-05,0.045963902,16.3323707581,10.0,11.166185379,4.4814815521,7.2735028267
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,1.7999999523,3.2079081535,0.1666666716,0.2041241527,0.0721687824,1.0,2.2802388668,0.0,0.0,0.0,1.6429563761,7.7323160172,0.0,3.9654064178,0.0048855315,0.3319272995,2.0041451454,1.0310971737,-7.03271653037518e-05,8.0,0.0,0.3430130482,0.5,0.0,-0.0029471782,8.0,0.2445310801,0.1571348459,-0.0003822881,344.0,9.0,0.0680413842,3.0,0.0008123345,0.0392837115,7.0,3.0,3.0,3.1111111641,5.1378283501
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,1.2770013809,0.200000003,0.4082483053,0.0,0.0,0.9288632274,0.0,0.0,0.0,0.1632993221,0.0,1.0,0.0,0.0653609186,0.0816496611,0.0,0.0,-0.0410269462,6.4944453239,32.6699981689,0.0,0.0,0.0,0.0393256061,5.245824337,0.0,0.0,-0.0309791192,80.0299987793,4.8858366013,0.0,0.0,0.0,0.0,2.6641838551,0.0,0.0,2.25,3.3026754856
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,5.5844874382,6.5957565308,0.934191823,1.3021551371,0.0,1.0,5.335609436,0.1863389909,0.0,5.0,3.4648509026,0.5,0.0,2.7870895863,0.270436883,1.7302749157,1.3522467613,2.5023469925,-0.1766641438,37.6877174377,45.6100006104,2.7196581364,5.9023036957,0.0,0.1027361304,22.0736923218,2.0870745182,0.5361799598,-0.0442922786,751.049987793,31.4130687714,0.0,1.0,-0.0499658473,0.0,41.7168121338,2.0,36.3380279541,7.3024692535,11.7871513367
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,2.7493491173,9.8070793152,1.7034430504,2.5687665939,1.0348502398,1.0,8.8634243011,0.7419751287,0.0833333358,2.0,7.9707856178,12.3649597168,0.0,22.7578048706,0.3961802423,4.6588969231,6.04276371,6.8586144447,-0.1985491514,27.3234062195,43.3699989319,8.0572500229,4.0487537384,0.0,0.021181263,29.3283672333,11.0749111176,3.9402935505,-0.0051821042,2536.0300292969,47.0991134644,0.3683053851,2.0,-0.0095218774,0.7739140391,53.6567344666,8.0,49.3246421814,6.5578513145,15.345700264
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,4.5,5.9835047722,0.4027503729,1.0302567482,0.286596477,0.0,4.1078805923,0.0196418557,0.0,0.0,2.8286776543,10.7442169189,0.0,15.9827899933,0.3738457859,0.7520235777,3.3147733212,1.7627820969,-0.1946027875,20.9089260101,44.4799995422,0.8509014249,2.1593980789,0.0,-0.0024765409,21.4945526123,0.8585968018,0.594694674,-0.0096817408,1027.0300292969,27.6607379913,0.0518340394,2.0,-0.0485791899,0.0656057596,27.9928302765,10.0,21.4945526123,7.6952662468,11.0899991989
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,5.3890304565,8.9453105927,0.9627984166,2.2756328583,0.4226050675,3.0,6.931825161,0.1515907943,1.8707156181,1.0,4.770172596,7.5063047409,0.0,17.8811626434,0.7555111647,1.7903276682,0.9152565002,3.3633015156,-0.3224759102,40.7195549011,116.4199981689,2.4050757885,2.3000464439,0.0,0.045283433,34.6087532043,3.1195316315,1.2015548944,-0.0741009042,1548.0799560547,52.4932632446,0.0709505454,0.0,-0.1309249103,0.1321789026,59.1099891663,12.0,62.6620368958,9.8712816238,15.6805086136
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,4.0,2.4420359135,0.4629100561,0.4082483053,0.0,0.0,1.988722086,0.0,0.0,2.0,0.9878007174,0.0,0.0,1.0,0.0941488594,0.5248906612,0.5,0.0,-0.0215894692,20.4255065918,0.0,0.0,1.0,0.0,-0.0465281717,7.9034748077,0.0,0.0,0.0210432112,80.0199966431,9.8552122116,0.0,0.0,0.0,0.0,11.6644906998,1.0,0.0,2.25,4.5522437096
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,3.4844443798,5.200466156,0.5083031058,1.4457057714,0.4640416205,1.0,3.8997702599,0.041058965,0.5129927993,3.0,2.486014843,1.0,0.5047172308,3.7115125656,0.4916373193,0.7904580832,0.2672612369,1.7636898756,-0.26598382,27.6655807495,145.5700073242,1.0103363991,1.3412307501,0.0,-0.0205042381,24.6336917877,0.8845915198,0.5707299709,0.1509319991,304.0899963379,38.0750465393,0.0902296081,0.0,-0.1542109102,0.1060342491,30.3517494202,3.0,31.4964447021,5.7600002289,9.3402585983
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,2.0,2.657346487,0.1425769776,0.4927992821,0.1422588974,0.0,1.6980253458,0.0,0.0,0.0,1.0724231005,3.3019273281,0.0,5.6568541527,0.2467731088,,1.1547005177,0.5822209716,-0.1157087982,10.5489377975,29.4599990845,,0.6324555278,0.0,0.0014695158,9.9962759018,,0.1172384024,-0.0087585878,217.0200042725,12.328368187,0.027777778,0.0,-0.0671387538,0.0237628296,10.328368187,6.0,4.6641840935,3.239669323,5.1648631096
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,3.5,4.9271912575,0.4281523526,0.9855985641,0.2845177948,0.0,3.6599400043,0.0,0.0,0.0,2.3676867485,11.8767204285,0.0,14.311630249,0.053954564,0.612238884,0.0,1.5066792965,-0.0173184779,15.7199764252,52.0400009155,0.6620768309,0.0,0.0,-0.0089444323,16.3323707581,0.7659552097,0.4934504032,-0.0006859861,690.0200195313,21.6647415161,0.055555556,0.0,-9.46119689615443e-06,0.0713587254,18.6647415161,11.0,12.3323707581,5.3650794029,8.4806098938
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,3.75,6.6605210304,0.9285597205,1.3551280499,0.2628917098,1.0,5.4714612961,0.122023806,0.0,0.0,3.3366930485,8.6919021606,0.0,17.8274536133,0.1340580285,1.4030553102,0.0,2.3064072132,-0.0641468614,48.8510131836,0.0,1.8387912512,0.0,0.0,0.0122740483,26.8069496155,2.1008994579,0.807513833,-0.0043210615,423.0400085449,45.4231796265,0.055555556,0.0,0.0037789731,0.0907718539,41.613899231,10.0,43.5173721313,6.4378700256,12.15437603
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.2799999714,3.1319844723,0.1795583814,0.3333333433,0.2946278155,0.0,2.2326588631,0.027777778,0.0,1.0,1.3380241394,6.9456291199,0.0,6.0855536461,0.1745222509,0.3146612346,0.0,0.8601391912,-0.0817488655,9.7744693756,12.529999733,0.3312644958,0.0,0.0,-0.0046101944,10.6641836166,0.2739242017,0.1727371216,-0.0008727061,252.0099945068,10.3320922852,0.0876305699,0.0,-2.8990589271416e-05,0.0826685503,9.6641836166,6.0,5.6641840935,2.3195266724,5.0794568062
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,3.4844443798,6.1883406639,0.3455220163,0.6801466942,0.1178511307,1.0,4.4679131508,0.0711294487,0.0,1.0,3.364607811,11.1207771301,0.0,12.4115562439,0.341715008,0.8641021848,1.54030931,2.483287096,-0.2051134855,18.9089260101,,1.3325759172,1.2778861523,0.0,0.0770789832,19.3286457062,1.6337816715,0.8450252414,-0.1271023601,1097.0300292969,24.9372081757,0.1042438,0.0,0.1576241702,0.0601851866,26.1590156555,9.0,27.431854248,6.8052930832,10.186375618
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.5625,3.8153841496,0.3110042214,0.7435700297,0.310875237,0.0,2.7896006107,0.0689458549,0.0,0.0,1.9895296097,6.1204638481,0.0,11.1063156128,0.0539553091,0.6812855601,0.0,1.3585823774,-0.0169400014,12.7199764252,52.0400009155,0.8977918625,0.0,0.0,-0.0052241795,13.3323707581,1.0014599562,0.3868945241,0.0038925735,397.0199890137,18.6647415161,0.0481125228,0.0,-0.0217534751,0.0796118155,18.9971122742,8.0,12.9971113205,3.3950617313,6.6188020706
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,3.1111111641,3.4064655304,0.1178511307,0.2041241527,0.0721687824,0.0,2.1897227764,0.0,0.0,1.0,1.4008374214,9.5630741119,0.0,4.4455447197,0.0258235149,0.2194160968,0.0,0.8611835837,-0.0078796139,10.7199764252,38.0499992371,0.2557428479,0.0,0.0,-0.0044126692,10.5261735916,0.2184461802,0.1971415281,-0.0005765891,394.0199890137,11.3323707581,0.032075014,0.0,-4.08057312597521e-05,0.0226804614,9.3323707581,6.0,6.4985556602,4.760330677,5.8783149719
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,4.5,4.046169281,0.3333333433,0.5773502588,0.0,0.0,2.6831374168,0.0,0.0,4.0,1.7684001923,0.25,0.0,2.3094010353,0.2686225176,0.5704145432,1.4142135382,0.6147921085,-0.0949278474,25.1999759674,9.2299995422,0.5467507243,2.3094010353,0.0,-0.1525853574,12.5676584244,0.5948659778,0.0874817744,0.1551733911,328.0299987793,14.2318429947,0.0,0.0,-0.0050136214,0.0,17.7674465179,2.0,9.9034748077,4.8395061493,7.2449493408
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,4.4963264465,6.8846187592,0.8442659974,1.3896895647,0.1020620763,0.0,5.2659893036,0.1645010412,0.0,4.0,3.4075636864,14.7575902939,0.1666666716,8.0935258865,0.3293245733,1.4630254507,6.1899409294,2.1386504173,-0.174326092,21.4944458008,,1.7566088438,1.4422495365,0.0,-0.1041521728,22.4951095581,1.8352140188,0.753823936,0.230463475,1469.0300292969,29.9931087494,0.0569202155,0.0,-0.1334041953,0.0284601077,31.601764679,9.0,30.6572933197,7.8520407677,12.4130411148
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,10.52734375,18.6347312927,2.8324587345,8.8105764389,0.937020421,0.0,15.2974863052,0.5395222306,10.7971191406,0.0,10.2356443405,9.3652629852,0.0,37.7282447815,1.4375133514,4.7367959023,0.0,7.0572719574,-0.4494053423,97.0624465942,426.4200134277,5.8076591492,0.0,0.0,-0.1060537994,103.4013900757,7.1605763435,3.1524987221,-0.1964265555,4263.259765625,131.9527130127,0.1258635819,8.0,-0.042863775,0.2757380307,144.7462768555,18.0,158.1813659668,17.8752002716,30.2115345001
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,2.5343999863,4.95408535,0.3810387254,0.8261325955,0.3591167629,0.0,3.6623475552,0.0215165745,0.0,1.0,2.6076178551,4.2514147758,0.0,9.2865495682,0.1417096108,0.7051630616,0.0,1.7576434612,-0.1047030836,21.5677051544,105.1999969482,0.8839700222,0.0,0.0,0.0471391343,19.3642997742,0.8564038873,0.5913150907,-0.0029969953,443.049987793,27.0876274109,0.1068347171,0.0,-0.0026216437,0.1181559488,22.1403484344,6.0,17.336681366,4.6799998283,8.2134103775
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,4.487534523,6.8938264847,0.922211051,2.5597856045,0.2268608361,1.0,5.3782477379,0.1958024651,1.4422495365,2.0,3.54459095,4.5048079491,0.0,11.0896501541,0.647244513,1.5949801207,0.0,2.4266154766,-0.2514533103,39.4328269958,131.0099945068,2.0756583214,0.0,0.0,-0.0184305366,34.5085258484,2.1419529915,0.8483849168,-0.0321527757,669.0900268555,44.8883018494,0.0486111119,0.0,0.148192361,0.0764097944,48.3308639526,8.0,50.9665107727,7.05078125,11.7524185181
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.8399999142,2.1009535789,0.0481125228,0.2886751294,0.0,2.0,0.9561724663,0.0,0.0,2.0,0.4532631338,0.3333333433,0.0,1.4142135382,0.2728767395,0.0680413842,2.0,0.2011844665,-0.1839736402,8.5489377975,26.2999992371,0.0580769517,0.8164966106,0.0,0.0750105679,6.9962759018,0.0240562614,0.0,-0.0217447989,154.0200042725,7.7707448006,0.0,1.0,-0.0059406422,0.0,5.9962759018,0.0,3.3320920467,4.1666665077,4.3080606461
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,4.0,1.2054125071,0.1000000015,0.4082483053,0.0,1.0,0.6763130426,0.0,0.0,1.0,0.1868344694,0.0,0.0,0.0,0.0986404121,0.0577350259,0.0,0.0,-0.0489691384,6.4944453239,58.6100006104,0.0,1.0,0.0,0.0013860296,4.8582653999,0.0,0.0,-0.0017370969,80.0299987793,5.2179284096,0.0,0.0,0.0,0.0,2.7196512222,0.0,0.0,2.25,2.9717774391
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,,1.4208203554,0.3354102075,0.5773502588,0.0,1.0,1.2562305927,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0396737494,0.0,0.0,0.0,-0.0134777948,10.4877414703,62.6500015259,0.0,1.0,0.0,-0.0063590808,4.8359704018,0.0,0.0,0.0,52.0200004578,6.9494347572,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,3.3416407108
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,2.2032001019,6.5497245789,0.5811701417,1.2625645399,0.54962641,2.0,5.0398974419,0.1391453892,0.200000003,2.0,3.8960535526,11.9822311401,0.0,18.7522296906,0.3404754698,1.3948452473,0.0,2.8680171967,-0.1582933068,22.268913269,40.6199989319,1.9965313673,0.0,0.0,-0.0136465952,24.6889133453,2.5896887779,1.254655838,0.1129291207,845.0399780273,37.1005973816,0.0909108967,0.0,-0.1533239931,0.1649977416,42.4289665222,8.0,36.6504020691,5.3252596855,10.7439393997
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,7.0,3.4299223423,0.4671738446,0.6969234347,0.0,2.0,2.5696587563,0.0,0.0,3.0,0.937087059,1.3103706837,0.0,2.7016000748,0.2730573416,0.2798115015,2.805347681,0.5441307425,-0.176942572,11.5489377975,26.2999992371,0.2828205824,2.4494898319,0.0,0.0732554719,9.9962759018,0.1719580144,0.09209764,-0.0329196528,439.0199890137,11.7707452774,0.0,1.0,-0.0005575922,0.0,9.328368187,1.0,9.6604595184,5.7600002289,6.5925173759
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.7041419744,2.7283978462,0.1422588974,0.402368933,0.1422588974,0.0,1.7419502735,0.0196418557,0.0,0.0,1.1389253139,3.9654064178,0.0,4.2982797623,0.2044447064,0.2912333608,1.0162655115,0.6664261818,-0.1009464264,10.1344566345,35.25,0.3176253736,0.8164966106,0.0,-0.0425814725,9.8303689957,0.2334392965,0.0970777944,0.0604302846,252.0200042725,11.9965543747,0.027777778,0.0,-0.0194117818,0.0273777377,11.5500202179,6.0,5.6644625664,3.239669323,5.2949995995
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,5.7856674194,7.7926411629,0.4481571317,1.1687397957,0.2383667678,0.0,5.345287323,0.0861977786,0.25,4.0,3.5316588879,8.0955257416,0.0,13.5117368698,0.4227586687,0.9427195787,3.0498490334,2.3592729568,-0.1317131817,26.7633590698,98.0899963379,1.2375278473,2.968952179,0.0,-0.0402049311,26.7407016754,1.3553347588,0.8412688375,-0.1137847677,1519.0699462891,35.0693473816,0.0349754691,1.0,0.1249441803,0.0529701822,34.985660553,9.0,34.8704147339,10.0957336426,13.4499053955
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,3.0,1.8891048431,0.3271166384,0.6666666865,0.0,0.0,1.470715642,0.1035098359,0.0,0.0,0.689666748,0.0,0.0,0.0,0.2379752547,0.5518530607,0.0,0.0,-0.2133124322,14.8472108841,20.3099994659,0.0,1.0,0.0,0.1587990969,7.7823853493,0.0,0.0,-0.0644742921,91.0299987793,11.9277238846,0.0,0.0,0.0,0.0,8.5676584244,0.0,0.0,2.2222223282,4.4893550873
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,4.1522493362,3.6353592873,0.2343643755,0.8106172085,0.0589255653,2.0,2.3358333111,0.0170103461,0.200000003,3.0,1.2617596388,3.3019273281,0.0,4.499153614,0.3113994002,0.3036597371,0.617213428,0.6995128989,-0.129781574,15.6289024353,74.5800018311,0.2736249566,1.1052094698,0.0,-0.0362282619,14.6889133453,0.2296832055,0.1459391713,0.0969808474,328.049987793,18.7682266235,0.0248451997,0.0,-0.1796485782,0.0124225998,16.6020431519,2.0,13.1592941284,5.671875,7.0592899323
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.7886751294,0.0,0.0,0.0,0.0,0.2886751294,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0300061777,0.0,0.0,0.0,-0.0123257851,3.7199761868,38.0499992371,0.0,0.0,0.0,-0.0026773037,2.5261733532,0.0,0.0,0.0,58.0200004578,1.1661852598,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.077350378
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,3.5918366909,4.5713672638,0.1666666716,0.4082483053,0.1443375647,0.0,2.9820508957,0.0,0.0,0.0,1.8987532854,12.7378730774,0.0,7.1629304886,0.053954564,0.2757834196,0.0,1.1873099804,0.000488764,14.7199764252,24.0599994659,0.3045583665,0.0,0.0,-0.0334424786,15.6923589706,0.2800806463,0.2640431523,-0.0025246684,547.0200195313,18.9971122742,0.0641500279,0.0,0.0062077288,0.032075014,16.3294811249,12.0,10.9971113205,5.7777776718,7.7735028267
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,2.2907230854,4.9222555161,0.33573246,1.10549891,0.6712731719,0.0,3.4672720432,0.0592991859,0.5,4.0,2.4412147999,6.8664355278,0.5773502588,10.1808624268,0.4044744968,0.7242456079,0.0,1.6782720089,-0.2083807439,20.4033718109,76.2600021362,0.9649572968,0.0,0.0,-0.0704851002,21.7682266235,0.9644317031,0.5503808856,0.1649997532,404.0599975586,31.511680603,0.1048371494,0.0,-0.0837858394,0.1207518205,28.2619762421,7.0,24.3769435883,4.9382715225,8.607837677
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,5.5308642387,4.3971452713,0.1705557555,0.5690355897,0.0,1.0,3.3241760731,0.0215165745,0.5,3.0,2.0271401405,1.6509636641,0.0,2.4068520069,0.2676209211,0.2518473268,1.3103706837,1.1873887777,-0.1002439186,18.0366783142,88.6200027466,0.1997028738,0.3651483655,0.0,-0.0597582273,13.1699399948,0.2069683671,0.3762702942,0.0223692488,394.0400085449,15.1105937958,0.0,0.0,-0.0409503616,0.0,12.6070861816,2.0,10.4474334717,5.7600002289,6.8562278748
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,2.423469305,7.6307682991,0.6220084429,1.2109977007,0.6710633039,0.0,5.8678765297,0.1378917098,0.0,0.0,4.6085109711,21.8347644806,0.0,33.9523429871,0.0,1.5309648514,0.0,3.5098285675,0.0,22.0,0.0,2.2973108292,0.0,0.0,0.0,26.0,3.0250797272,1.6382431984,0.0,1138.0,38.0,0.1180555522,0.0,0.0,0.2009674311,41.0,14.0,34.0,5.8171744347,12.082903862
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.75,3.4433755875,0.5163460374,0.9428090453,0.2222222239,0.0,2.7930550575,0.1314458549,0.0,3.0,1.8823714256,0.3333333433,0.0,5.6568541527,0.0269169584,1.0116273165,2.4494898319,0.9828523993,-0.0087634465,10.3599882126,26.0200004578,0.882540822,5.4216117859,0.0,-0.0041723503,10.166185379,1.174207449,0.2059739828,-0.0005054249,439.0100097656,14.3323707581,0.020833334,0.0,-1.71348910953384e-05,0.0745281279,13.4985561371,3.0,6.3323702812,2.9387755394,6.7320508957
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,2.1980190277,0.0,0.0,0.0,1.0,1.076576829,0.0,0.0,1.0,0.5345224738,2.3811016083,0.0,0.0,0.0772592276,0.0,0.0,0.3030457497,-0.0332078598,20.4255065918,0.0,0.0,0.0,0.0,0.0113530383,7.9034748077,0.0,0.0,-0.0365978591,44.0200004578,6.9034748077,0.0,1.0,0.0198230688,0.0,5.9034748077,0.0,8.7127532959,4.0,4.129594326
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,1.7041419744,2.5389909744,0.2441080958,0.7600796819,0.2041241527,0.0,1.8182531595,0.0215165745,0.0,0.0,1.051587224,1.6509636641,0.0,5.8538007736,0.1405766457,0.3425184786,0.0,0.572996974,-0.0273771007,10.4944448471,72.2699966431,0.3062710166,0.0,0.0,-0.0404568575,9.6644620895,0.2981127501,0.0909610167,-0.0032564974,217.0299987793,13.3289251328,0.0240562614,0.0,-0.0288540609,0.0385360643,11.882390976,6.0,5.0244503021,2.7222223282,4.8339648247
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,1.603567481,0.0,0.0,0.0,0.0,0.9091373086,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.1045923531,0.0,0.0,0.0,-0.0697282329,18.4255065918,0.0,0.0,0.0,0.0,0.0174320582,5.9034748077,0.0,0.0,0.0,10.0200004578,8.7127532959,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.9748935699
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.6000000238,3.6040592194,0.2628917098,0.6220084429,0.2821175456,0.0,2.6065881252,0.027777778,0.0,0.0,1.7735219002,8.7809743881,0.0,10.6178750992,0.0269771013,0.4821223915,0.0,1.2077989578,-0.0086602159,11.3599882126,26.0200004578,0.6091167331,0.0,0.0,-0.0044759088,12.166185379,0.6797126532,0.3637463748,-0.0003328242,331.0100097656,16.3323707581,0.0518340394,0.0,-1.93123942153761e-05,0.0737416819,14.3323707581,8.0,8.3323707581,3.1640625,6.1188020706
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,1.1605677605,0.0,0.0,0.0,2.0,0.4776040614,0.0,0.25,0.0,0.1646337211,2.3811016083,0.0,0.0,0.2033148706,0.0,0.0,0.0351364203,-0.0672179237,6.5489382744,37.2999992371,0.0,0.0,0.0,0.0020105517,4.6641840935,0.0,0.0,-0.0898998231,44.0200004578,3.6641838551,0.0,1.0,0.0534497611,0.0,2.6641838551,0.0,1.774469018,4.0,2.5875127316
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,1.2071068287,0.0,0.0,0.0,0.0,0.75,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.0693461299,0.0,0.0,0.0,-0.0346730649,3.3599879742,21.9400005341,0.0,0.0,0.0,0.0,3.3323705196,0.0,0.0,0.0,58.0099983215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.2222222239,1.9142135382
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,3.555555582,3.0534455776,0.1285548955,0.5,0.0,0.0,1.7143731117,0.0152145158,0.5,2.0,1.0364955664,1.6509636641,0.0,2.3811016083,0.0521444082,0.2782413065,2.803965807,0.5835972428,-0.001743435,10.9089260101,45.8199996948,0.2979064882,0.8164966106,0.0,-0.0074406834,9.2731170654,0.1584416628,0.0,-0.0075646467,289.0299987793,10.7710237503,0.0,2.0,-0.0080539472,0.0,10.6607379913,2.0,8.494553566,4.8395061493,5.755273819
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,4.25,6.5829267502,0.8139824867,1.5257834196,0.1924500912,0.0,5.2117266655,0.1830918938,0.0,0.0,3.2917823792,8.6919021606,0.0,15.6241292953,0.3053754568,1.4483487606,5.9023036957,1.9885611534,-0.1490215957,21.4944458008,23.5499992371,1.3370451927,3.770336628,0.0,-0.0006861303,22.329202652,1.2490018606,0.7333233953,0.0105936294,1301.0300292969,30.3289241791,0.055555556,1.0,-0.0235959888,0.0526229776,31.9931087494,10.0,25.6607379913,7.3198571205,12.4214773178
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,4.0816326141,12.887714386,3.4978861809,5.1146907806,1.1477899551,0.0,12.9267187119,1.1977090836,1.9445800781,5.0,10.4827661514,8.2809762955,0.0,22.0230903625,0.5078397989,7.3054585457,8.4985485077,8.2864513397,-0.1247552857,37.646812439,118.2200012207,11.6532392502,8.1234359741,0.0,-0.1051679105,37.9925537109,16.2653503418,4.7054786682,0.0957601815,5344.0600585938,64.6492843628,0.341478914,2.0,-0.1800481677,0.8152979612,76.4200363159,11.0,70.9776535034,8.542222023,20.9199733734
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,3.0,2.9519479275,0.8571428657,0.6666666865,0.0,0.0,2.9964728355,0.5510203838,0.0,2.0,1.7142857313,0.0,0.0,0.0,0.2091847062,1.9438172579,0.0,0.0,-0.0697282329,36.8510131836,0.0,0.0,0.0,0.0,-0.1045923531,12.8069496155,0.0,0.0,0.0697282329,19.0400009155,29.2324562073,0.0,0.0,0.0,0.0,34.8510131836,0.0,0.0,2.2222223282,5.6902742386
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,1.75,3.3659441471,0.4957206547,0.9525297284,0.2222222239,0.0,2.712625742,0.0944911167,0.0,0.0,1.7268021107,0.5,0.0,5.1115446091,0.1524793804,0.8595308661,0.0,1.1078443527,-0.0167892557,26.145483017,52.0400009155,1.0796532631,0.0,0.0,-0.0469415933,14.2358455658,1.0050530434,0.2434206307,-0.0537734367,166.0399932861,22.4716911316,0.020833334,0.0,0.023995081,0.0713018179,26.3562355042,6.0,23.8331432343,2.9387755394,6.577188015
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,3.7692308426,9.2839727402,2.5260882378,1.533269763,0.3003491759,0.0,10.0856027603,0.0395284705,0.0,0.0,8.2466373444,0.0,1.0,0.8164966106,0.716129005,4.8462891579,0.6962383389,4.2821469307,-0.5586584806,43.851524353,,4.7343115807,1.2205431461,0.0,0.4047955275,40.1687583923,2.8894333839,2.4073855877,-0.3779635727,601.0999755859,56.9230194092,0.1204514205,0.0,0.273106426,0.1595598906,42.0769119263,0.0,33.4333229065,6.0743803978,12.3805389404
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,9.6790122986,7.0833392143,0.1826655418,0.9267767072,0.0,0.0,4.42542696,0.0,0.0,6.0,2.616538763,8.9930086136,0.0,0.0,0.5503894091,0.2906191051,5.5508871078,1.3947879076,-0.5793197751,25.7482891083,54.5699996948,0.3820461333,0.0,0.0,0.5831962228,26.7372817993,0.367020458,0.6076177955,-0.310027957,1577.0500488281,28.3796081543,0.0,0.0,-0.0002624315,0.0,26.721622467,6.0,26.721622467,11.1111106873,11.6681098938
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,5.4375181198,9.763417244,1.5056860447,4.3165659904,0.4698786438,0.0,8.007519722,0.2622358799,4.1736187935,2.0,5.2114515305,4.8351197243,0.0,18.007276535,0.608032465,2.410725832,2.6761929989,3.4562087059,-0.2086917013,47.3967666626,166.9600067139,2.7901551723,3.7484116554,0.0,-0.0205632057,50.702419281,3.3040339947,1.5025846958,-0.1317034215,1397.1099853516,62.979801178,0.0661547184,4.0,0.0803435221,0.1588294059,66.1001434326,8.0,63.9806175232,8.859375,16.1585540771
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,2.5,3.0377733707,0.2123102099,0.7041241527,0.1070380881,1.0,2.0268404484,0.0152145158,0.5,0.0,1.2985174656,3.3019273281,0.0,7.065551281,0.2129335701,0.3645557165,0.0,0.7090299129,-0.0989009291,13.2689142227,75.3499984741,0.3200820386,0.0,0.0,0.0092011625,12.1903572083,0.2609425783,0.18419227,0.0075428179,251.0399932861,15.9372091293,0.027777778,0.0,0.0010084513,0.027777778,14.9931087494,5.0,9.8269233704,4.1326532364,5.7422132492
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,5.2644629478,5.4259738922,0.5408906341,1.0147414207,0.1070380881,1.0,3.9286391735,0.0170103461,0.0,3.0,2.1051831245,4.8835935593,0.0,8.425573349,0.2311882228,0.5996466279,2.7103331089,1.3099439144,-0.1028474942,17.8544330597,53.1599998474,0.6502333283,3.0149540901,0.0,-0.0044179363,17.3568210602,0.6662093997,0.4364317656,3.39187172357924e-05,985.0399780273,21.8826694489,0.027777778,0.0,0.0038584413,0.0335307457,20.8272018433,5.0,19.3254795074,7.3499999046,10.0021066666
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,6.4975008965,8.7340526581,0.8651912808,2.5123052597,0.3281986415,1.0,6.499566555,0.1132722497,1.4855020046,2.0,4.3463811874,10.9313783646,0.0,16.0254917145,0.6406997442,1.4667780399,0.0,2.7787518501,-0.2639505267,39.4400520325,,1.6426310539,0.0,0.0,0.1126971617,41.0832366943,1.6693114042,0.9708482027,-0.2539770305,1180.0999755859,53.6796188354,0.0766792372,5.0,-0.004573164,0.0830052197,55.6004219055,9.0,50.1462745667,10.3469390869,14.6925964355
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,1.5088905096,0.0,0.0,0.0,0.0,0.8017837405,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0441656224,0.0,1.0,0.0,-0.0177024417,10.7127532959,0.0,0.0,0.0,0.0,-0.0043803705,3.9517374039,0.0,0.0,0.0,43.0099983215,2.9517374039,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,2.8410003185
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.4876033068,2.6160254478,0.227670908,0.4714045227,0.1666666716,0.0,1.856588006,0.0481125228,0.0,1.0,1.1884614229,3.9654064178,0.0,4.2982797623,0.0269171391,0.4295583665,1.3731781244,0.586787641,-0.0087624667,8.3599882126,26.0200004578,0.3238959312,1.4142135382,0.0,-0.0041686366,8.166185379,0.2863722444,0.0876305699,-0.0005160104,233.0099945068,10.3323707581,0.027777778,0.0,-1.14558624773053e-05,0.043815285,8.4985561371,5.0,2.1661851406,2.5199999809,4.8867511749
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.2314047813,6.6654834747,0.8047501445,1.9366328716,0.1987416744,1.0,5.0154929161,0.1713987589,0.0,0.0,3.594119072,0.908560276,0.0,8.0413274765,0.7140019536,1.7250111103,1.0094344616,2.0956516266,-0.5983507037,58.5993041992,54.5699996948,1.8840751648,1.7160350084,0.0,0.5267935991,37.5442314148,2.4161987305,0.7208890915,-0.2754371464,442.0899963379,50.7096786499,0.020833334,1.0,-0.1129927412,0.0812850073,63.0693283081,5.0,62.7333717346,7.135802269,13.0717735291
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,2.8487946987,13.2279529572,2.3895523548,4.6073379517,2.1354687214,0.0,12.1824855804,0.9253244996,10.4584131241,2.0,10.8157520294,0.0833333358,0.0,9.420794487,1.0968369246,6.4015660286,0.8164966106,9.5861053467,-0.1300044507,51.2936286926,230.1199951172,11.7946004868,8.0621738434,0.0,0.1795409322,52.9851036072,18.5774345398,6.3285627365,-0.3249531388,3319.1201171875,93.9702072144,0.4515095651,6.0,-0.6986212134,1.115883708,135.9404144287,8.0,163.7779998779,8.8696594238,21.8295040131
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,2.2145328522,2.9041392803,0.2813759148,0.9937934875,0.1753664762,0.0,2.0753629208,0.0322748609,0.5,0.0,1.2511894703,1.6509636641,0.0,5.8538007736,0.1319249123,0.4368264973,0.0,0.7188132405,0.0107608661,13.6289024353,97.8600006104,0.444501698,0.0,0.5773502588,-0.0291825421,12.6054878235,0.4445921779,0.1206131428,-0.0662395582,214.0500030518,17.4357643127,0.0240562614,0.0,-0.0283876061,0.0385360643,16.6854667664,6.0,13.293844223,3.5999999046,5.6504616737
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.0773502588,0.0,0.0,0.0,0.0,0.612372458,0.0,0.0,2.0,0.0,1.0,0.0,0.0,0.1817328781,0.0,0.0,0.0,-0.090866439,3.7744691372,12.529999733,0.0,0.0,0.0,0.0,3.6641838551,0.0,0.0,0.0,43.0099983215,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.2222222239,1.8224618435
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.6666667461,3.2988226414,2.2135465145,1.6547005177,0.0,0.0,4.307513237,1.4315930605,0.0,2.0,2.2269225121,0.0,0.0,0.0,0.249357909,3.7876391411,0.0,0.0,-0.0902454033,45.5637664795,0.0,0.9543953538,0.0,0.0,-0.121731475,15.7586870193,0.0,0.0,0.0872979239,7.0500001907,49.609703064,0.0,0.0,0.0,0.0,52.2765197754,0.0,0.0,1.8518518209,6.7468175888
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,3.4844443798,4.4228935242,0.340259999,1.3951681852,0.5235411525,2.0,3.0459358692,0.0216940492,0.9467211366,2.0,1.8535978794,2.1025788784,1.3374806643,5.893476963,0.6324819922,0.5114649534,0.0,1.1315923929,-0.3319265544,22.312297821,124.2200012207,0.5493186712,0.0,0.0,-0.0476022139,21.7924003601,0.3856537044,0.2380365431,0.1193567738,304.0899963379,31.5041694641,0.080912903,0.0,0.0525446124,0.059100531,26.060710907,3.0,20.3727874756,5.7600002289,8.308218956
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,4.0,2.204957962,0.0,0.0,0.0,0.0,1.2055872679,0.0,0.0,2.0,0.4391550422,1.0,0.0,0.0,0.126469031,0.0,0.0,0.0,-0.033628732,48.0325584412,20.2299995422,0.0,0.0,0.0,-0.0576647855,8.9847679138,0.0,0.0,0.0280589983,52.0200004578,7.984767437,0.0,0.0,0.0,0.0,8.8619756699,0.0,0.0,3.0,3.8253881931
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,4.4236111641,5.32543993,1.2085113525,2.1868259907,0.1753664762,1.0,4.6697597504,0.0166666675,0.0,2.0,2.295825243,1.793893218,0.0,7.493496418,0.2367572039,1.1156122684,2.8198144436,1.5705538988,-0.1088409573,32.5599632263,32.5900001526,1.3951318264,2.4584710598,0.0,0.0486592688,20.567937851,1.3230719566,0.4258011878,-0.0425889827,489.0400085449,32.3572502136,0.0240562614,0.0,-0.1255564243,0.0665826052,30.3017807007,5.0,36.5125350952,5.5576558113,10.4716148376
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,3.7869822979,3.3315041065,0.1833333373,0.612372458,0.0721687824,1.0,2.1368458271,0.0,0.0,1.0,1.120593667,6.0836434364,0.0,3.5814652443,0.1237308532,0.1834928393,0.8691643476,0.6581398845,-0.0400614627,12.4944448471,44.6199989319,0.1700003743,1.0,0.0,-0.0399862044,12.0244503021,0.16634655,0.1323712617,0.0223885495,331.0299987793,14.7164840698,0.032075014,0.0,-0.0010851456,0.016037507,11.3843927383,6.0,7.8306479454,4.7928996086,6.2811784744
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,3.7692308426,5.3096327782,0.3645582497,0.8951681852,0.2563640773,1.0,3.8057162762,0.0304290317,0.0,1.0,2.5232520103,6.932975769,0.0,7.8975791931,0.2248499244,0.6273564696,0.0,1.6063696146,-0.0559251755,17.7999401093,,0.6959481239,0.0,0.0,-0.0752060935,18.3570995331,0.7114151716,0.4202288389,-0.0189881194,784.049987793,24.3818283081,0.0737416819,0.0,0.0362180881,0.0778678805,22.7141990662,9.0,16.2432613373,6.0743803978,8.9274425507
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,3.3217992783,5.5281629562,0.4511844516,1.1380711794,0.310875237,0.0,3.9134588242,0.0670614913,0.0,0.0,2.8002884388,5.4696316719,0.0,15.008058548,0.4088894129,0.9453594089,2.4131774902,1.7814141512,-0.2018861622,20.268913269,70.5,1.1078392267,2.7623987198,0.0,-0.0849936381,20.6607379913,1.1734724045,0.6345768571,0.122728847,919.0399780273,27.9931087494,0.0481125228,0.0,-0.0299397744,0.0714758933,31.1000404358,10.0,23.9931087494,6.4378700256,10.4352989197
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,2.2857143879,2.7532138824,0.1343643665,0.402368933,0.0589255653,1.0,1.7093504667,0.0170103461,0.0,2.0,1.0736036301,3.3019273281,0.0,4.2982797623,0.2098602802,0.2603007555,0.0,0.5866221786,-0.0888102502,11.8544330597,68.0100021362,0.2503047884,0.0,0.0,0.0089321025,11.1906356812,0.1808721125,0.0854465589,0.015196519,199.0399932861,13.5502986908,0.0248451997,0.0,-0.111980997,0.0124225998,12.882390976,2.0,8.4951105118,4.0,5.2422132492
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,3.2653062344,3.2949740887,0.3059017062,0.9010475874,0.1422588974,0.0,2.3396322727,0.0,0.0,1.0,1.3143061399,3.3019273281,0.0,6.294690609,0.1471593231,0.3582926393,1.6329932213,0.7736130357,-0.126805082,12.4944448471,56.1100006104,0.3475255072,1.0400419235,0.0,0.0732813403,11.8306474686,0.3604716659,0.1885235012,-0.0109485649,331.0299987793,15.799290657,0.027777778,0.0,-0.0083691468,0.0416666679,11.8306474686,5.0,9.1627397537,4.1326532364,6.2566146851
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,1.7041419744,3.0936558247,0.4166531265,0.7600796819,0.2041241527,0.0,2.4373457432,0.0481125228,0.0,1.0,1.4763813019,1.6509636641,0.0,5.8538007736,0.0683549047,0.6267125607,1.1447142363,0.7918787003,-0.0174933951,17.0727424622,26.0200004578,0.555269897,1.5,0.0,-0.0052165464,11.1179227829,0.6904243231,0.1577220112,-0.0269837249,217.0200042725,16.2358455658,0.0240562614,0.0,0.0157671459,0.06522239,14.4020309448,5.0,8.5601949692,2.7222223282,5.9432945251
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,1.7999999523,1.9982413054,0.1024563834,0.5773502588,0.1666666716,0.0,1.2148395777,0.0,0.25,2.0,0.6281621456,1.0,0.0,2.1491398811,0.2865642607,0.110381417,0.0,0.3391928375,-0.2261563689,10.2689142227,66.2399978638,0.1081206873,0.0,0.0,0.1973440051,9.3289251328,0.0786290467,0.0372678004,-0.1742031127,88.0400009155,12.6848487854,0.0166666675,0.0,0.0597333461,0.0149071198,8.6607379913,1.0,4.6600270271,2.5199999809,3.9435548782
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,7.84765625,19.0037002563,3.0366821289,3.6937131882,1.0658260584,1.0,16.6085777283,0.9724872112,0.0,9.0,13.2548694611,0.0,0.0,38.9654388428,0.461766392,7.0930957794,12.0341920853,10.9536046982,-0.2420563251,61.3344345093,29.5400009155,12.0242528915,8.4540691376,0.0,-0.0677409396,53.3983078003,16.3666038513,6.1842889786,0.1480753869,9557.0498046875,76.6710510254,0.3994259834,1.0,-0.0207443889,0.8932417631,85.8773727417,18.0,87.6298675537,15.4799995422,29.7734088898
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.0297265053,4.9530596733,0.3359222114,1.0374574661,0.4748546481,0.0,3.4914362431,0.02399862,0.5129927993,2.0,2.4330687523,1.6881181002,0.3380616903,6.4318737984,0.50411731,0.638012588,0.0,1.6945409775,-0.3263860941,26.3055934906,132.6799926758,0.8312321901,0.0,0.0,0.0941291824,23.2737045288,0.7104145288,0.5273506641,0.0156517234,244.0800018311,33.2971191406,0.1071086675,0.0,-0.0442486554,0.1145073324,26.7674541473,4.0,27.6612510681,5.5576558113,8.547744751
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,3.8548483849,7.3973479271,1.0895985365,2.762601614,0.6105856895,1.0,6.0118775368,0.2236322016,1.7320507765,1.0,4.0782475471,5.6958847046,0.0,7.1298236847,0.5664985776,1.9007242918,3.4424884319,3.0261034966,-0.2686536014,31.3055934906,,2.9624893665,4.5388302803,0.0,-0.2392495722,33.1943588257,3.5044686794,0.9829623103,0.5455164909,1261.0799560547,41.1467437744,0.1439237446,0.0,-0.2871163189,0.2030784041,41.4881706238,8.0,42.8203430176,6.6299357414,12.6292676926
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,1.3697978258,6.9951758385,2.5643444061,3.0198004246,2.0444324017,2.0,7.5333585739,2.6175284386,1.6286505461,0.0,7.7267332077,0.0,0.0,0.0,0.657990098,8.7282886505,0.0,5.5373601913,-0.1216643006,68.3743972778,74.5999984741,14.6585521698,0.0,0.0,0.1140365601,33.0387916565,22.8885707855,2.0023932457,-0.171507895,234.1000061035,73.9143829346,0.5418382883,2.0,-0.7196542621,1.8992398977,145.5842285156,1.0,129.5480651855,4.0138888359,13.1689844131
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,3.2653062344,3.2157943249,0.2490711957,0.9010475874,0.1422588974,1.0,2.1754148006,0.0,0.1428571492,1.0,1.1406121254,3.3019273281,0.0,6.294690609,0.2235676944,,0.8944271803,0.71400249,-0.105715856,12.9089260101,52.8199996948,,1.1447142363,0.0,0.0160901062,11.9965543747,,0.1418081075,-0.0116178514,290.0299987793,16.0482978821,0.027777778,0.0,-0.0537859574,0.0248451997,12.3286466599,6.0,9.1624612808,4.1326532364,6.1510419846
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,9.2915630341,10.9468851089,2.2879698277,3.3518440723,0.194434315,2.0,9.3060932159,0.2614531517,0.7202920914,6.0,5.6122579575,20.2350521088,0.0,19.7639865875,0.7037921548,2.9168968201,7.4151749611,3.1822786331,-0.3496847153,36.646812439,93.0599975586,2.6352498531,3.506162405,0.0,0.0219018422,35.6567344666,1.9720089436,1.0389406681,0.0031739902,3497.0600585938,50.8698577881,0.0561312772,0.0,-0.0514618568,0.0477074943,53.3097457886,14.0,41.653011322,13.1852550507,19.3888626099
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.75,3.5791475773,0.5722107887,0.9525297284,0.2222222239,0.0,2.9688777924,0.073192507,0.0,0.0,1.776114583,0.5,0.0,5.1115446091,0.2241223902,0.8540169597,0.0,1.3515622616,-0.0252691582,33.9127311707,20.2299995422,1.2671574354,0.0,0.0,-0.0815110579,16.1873035431,1.1767220497,0.3067304492,-0.0452231467,79.0400009155,26.3746089935,0.020833334,0.0,0.004262703,0.0801852867,31.2385787964,6.0,36.3255653381,2.9387755394,7.0035943985
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,5.0,2.5236475468,0.1290994436,0.2886751294,0.0,2.0,1.5312538147,0.0,0.0,2.0,0.7272163033,2.9416828156,0.0,0.0,0.0608960129,0.1490712017,3.1810829639,0.4061809778,-0.037072815,8.7199764252,29.2600002289,0.1484424025,0.0,1.0,0.0070353495,7.6923584938,0.0608580634,0.0372678004,3.09154274873435e-05,305.0199890137,7.6647410393,0.0,2.0,-0.0005032996,0.0,6.6647410393,0.0,5.3323702812,5.1428570747,5.0076913834
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,2.6592798233,7.6244430542,2.8094694614,2.1323003769,0.6155961156,2.0,8.202413559,1.6573120356,0.25,2.0,6.1664509773,3.9654064178,0.0,6.9992852211,0.5088177323,5.9447293282,0.0,3.4483149052,-0.1943318993,56.8876953125,62.6800003052,5.0751318932,0.0,0.0,-0.0395347066,31.5867538452,5.517742157,1.7059005499,-0.0138863428,478.0799865723,73.2724914551,0.1843327582,2.0,0.0056502461,0.2785022259,90.4400482178,2.0,42.1304550171,5.1747918129,12.8249940872
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,1.7999999523,3.0660207272,0.1178511307,0.2041241527,0.0721687824,0.0,1.8864904642,0.0,0.0,1.0,1.3057347536,7.7323160172,0.0,3.9654064178,0.0439471155,0.269713372,0.0,0.7452718019,-0.0180984568,15.7127532959,0.0,0.2721544802,0.0,0.0,-0.0032659653,9.9517374039,0.1798089296,0.1344480067,-0.0005885971,169.0099945068,10.9517374039,0.032075014,0.0,-2.02400333364494e-05,0.0226804614,10.9034748077,5.0,6.9034748077,3.1111111641,5.2277517319
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,6.6824455261,9.2300662994,0.8918866515,1.5804176331,0.3484617174,2.0,7.0930356979,0.104443647,0.200000003,6.0,4.8997769356,4.022046566,0.0,11.498506546,0.5296489596,1.623672843,2.4551637173,3.4309780598,-0.3038492501,40.8293952942,114.5400009155,2.1541945934,3.8293874264,0.0,0.0705132261,32.2849731445,2.4307594299,1.4200509787,-0.0825105086,1752.0799560547,46.3916473389,0.0535190441,0.0,-0.0013790773,0.1415390074,47.460319519,5.0,48.7376441956,10.2222223282,15.3626708984
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.5625,4.9016804695,0.8504200578,1.1547005177,0.2222222239,0.0,4.1516804695,0.4821428657,0.0,0.0,4.0044116974,0.0,0.0,0.0,0.2987281978,2.7789914608,0.0,2.0022058487,0.0,58.2765197754,0.0,3.6597836018,0.0,0.0,-0.1493640989,23.7104244232,4.7816472054,0.4536764324,-0.0746820495,12.0600004196,41.4208488464,0.015625,0.0,0.0,0.1063025072,90.6973724365,6.0,69.986946106,3.3950617313,9.803360939
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,6.0,3.1809177399,0.0,0.0,0.0,0.0,1.7462658882,0.0,0.0,4.0,0.7515851855,2.9416828156,0.0,0.0,0.2819338441,0.0,0.0,0.4293889105,-0.1136453152,23.1999759674,9.2299995422,0.0,0.0,0.0,-0.1398490369,10.5676584244,0.0,0.1312226653,0.1649724245,154.0299987793,9.5676584244,0.0,0.0,-0.0253576152,0.0,9.8639717102,0.0,6.9034748077,6.0,5.5044622421
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,3.0,4.1328287125,0.2357022613,0.5374574661,0.1443375647,1.0,2.6821348667,0.013888889,0.0,0.0,1.8279913664,4.5565538406,0.0,7.678194046,0.3511786461,0.4924968481,3.9069008827,1.1742707491,-0.1927754879,14.5489377975,18.4599990845,0.6248027086,2.6279861927,0.0,-0.0614895411,14.328368187,0.6036575437,0.3494204283,0.1639606059,573.0200195313,17.3283672333,0.0240562614,1.0,-0.1229652986,0.0366521999,19.1028366089,6.0,15.6604595184,5.671875,8.0401115417
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,3.7288942337,5.6510128975,0.4990136623,1.15082407,0.3349314928,1.0,4.2612514496,0.0706011355,0.200000003,2.0,2.9462292194,8.1850233078,1.0,8.3648319244,0.3364857137,0.9378801584,0.0,2.0693922043,-0.1458069384,20.4033718109,,1.2507936954,0.0,0.25,0.012647599,20.408285141,1.2652019262,0.6388834119,-0.0039970861,884.0599975586,28.0409736633,0.1301808357,0.0,-0.118935205,0.1196339056,24.4324111938,7.0,22.5710258484,6.25,9.5044126511
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,2.1111111641,8.9100418091,1.6306135654,2.3372950554,1.0686223507,0.0,8.259188652,0.7509089708,0.1000000015,1.0,7.5923266411,12.3649597168,0.0,21.3989067078,0.2147401422,4.5125222206,4.5849394798,6.3040704727,-0.0558813326,23.5489387512,37.2999992371,7.4428167343,2.3095743656,0.0,-0.0598264448,25.6641845703,9.957736969,3.6243703365,0.0035097629,2139.0200195313,41.6604614258,0.3671990931,1.0,0.0169827361,0.7564172149,48.3246421814,9.0,37.3283691406,5.25,13.5288238525
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.3333334923,1.3216814995,0.0456435457,0.4082483053,0.0,2.0,0.5896703601,0.0,0.0,0.0,0.1949635297,0.0,0.0,0.5,0.2312358469,0.0263523143,1.0,0.0789344683,-0.199081853,7.9089260101,53.3100013733,0.0186339002,0.3333333433,0.0,0.1094695851,6.1624612808,0.0,0.0,-0.019332381,70.0299987793,7.2134928703,0.0,0.0,-0.006673276,0.0,3.4982771873,0.0,2.4982771873,3.2000000477,3.1399190426
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,2.8444445133,3.6037895679,0.1858925074,0.4082483053,0.1178511307,1.0,2.3408739567,0.0,0.0,0.0,1.5390939713,6.6787228584,0.0,7.0037865639,0.1717605144,0.3507329524,3.3275361061,0.9282858968,-0.095722191,11.7744693756,9.2299995422,0.3745366335,1.0920482874,0.0,0.0008641097,11.6641836166,0.3136068583,0.2645344138,0.0103439381,419.0100097656,13.6641836166,0.027777778,1.0,0.0008189775,0.0309820846,12.6641836166,6.0,8.3320922852,4.7928996086,6.7092132568
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,1.555555582,4.9505624771,0.4406104386,1.0499433279,0.5636610985,0.0,3.8406188488,0.0984654203,0.5,0.0,3.050579071,7.913333416,0.0,15.7143325806,0.0651353449,1.0816469193,0.0,2.3906400204,0.0067114029,16.9089260101,45.8199996948,1.7130783796,0.0,0.0,-0.0227158647,18.2731170654,2.0130386353,0.9993771911,-0.0147821689,466.0299987793,26.7710227966,0.1483083814,0.0,-0.0017042916,0.2198113352,26.8269233704,8.0,23.4911079407,3.785599947,8.0646753311
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.9795918465,1.7071068287,0.0625,0.2886751294,0.0,0.0,1.0303300619,0.0,0.0,0.0,0.5669417381,0.0,0.0,0.5,0.1436853558,0.0754441768,0.0,0.3093592227,-0.1179573461,7.4399523735,59.9399986267,0.0662912577,0.0,0.0,0.0580769815,7.1909141541,0.0,0.0,-0.0119623141,114.0400009155,8.7723226547,0.0220970865,0.0,0.0,0.0,2.5261733532,0.0,0.0,1.6326531172,3.2071068287
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,2.2684309483,4.2767090797,0.238835454,0.5384516716,0.190371424,0.0,2.953275919,0.0481125228,0.0,0.0,2.045583725,12.4071960449,0.0,11.3998241425,0.026916787,0.5322293043,0.0,1.3776113987,-0.008764267,13.3599882126,26.0200004578,0.7070689797,0.0,0.0,-0.0041761165,14.166185379,0.7501542568,0.3591167629,-0.000494946,469.0100097656,18.3323707581,0.0598527938,0.0,-2.3050282834447e-05,0.045963902,17.4985561371,10.0,13.4985561371,4.4814815521,7.2735028267
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,2.2857143879,3.0300593376,0.200000003,0.4082483053,0.1178511307,0.0,2.0706255436,0.0,0.1428571492,4.0,1.4633955956,3.3019273281,2.0,0.0,0.1307218373,0.3644923568,0.0,0.848634243,-0.0536257513,12.9888906479,65.3399963379,0.3419611454,0.0,0.0,0.0126407528,12.491648674,0.2870937586,0.1737423539,-0.00011433,234.0599975586,14.436413765,0.0500000007,0.0,-0.0702339709,0.0447213612,13.353096962,0.0,8.0483436584,4.0,5.433778286
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.7041419744,3.0267090797,0.3943375647,0.7600796819,0.2041241527,0.0,2.3600423336,0.0481125228,0.0,2.0,1.4253025055,1.6509636641,0.0,5.8538007736,0.0269171391,0.5979521871,2.3348152637,0.825623095,-0.0087624714,9.3599882126,26.0200004578,0.5905091763,2.9416828156,0.0,-0.0041686893,9.166185379,0.6210113168,0.1656694859,-0.0005160923,328.0100097656,12.3323707581,0.0240562614,0.0,-1.11129611468641e-05,0.0620014109,10.4985561371,4.0,4.166185379,2.7222223282,5.8094010353
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,2.5,3.6966426373,0.3673355281,0.6910440326,0.1314458549,1.0,2.7474024296,0.0170103461,0.0,2.0,1.7894027233,3.5327756405,0.0,3.9415400028,0.3761655688,0.5662486553,2.2791855335,1.1725466251,-0.267198205,12.9089260101,,0.6735853553,1.3731781244,0.0,0.1221239418,12.4948320389,0.678319931,0.3123920858,-0.1260840148,466.0299987793,15.7710237503,0.0456435457,1.0,0.1863273531,0.0684653223,14.9928302765,1.0,10.7711162567,4.1326532364,6.9623808861
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.4444446564,3.5707607269,0.5538192987,1.3350249529,0.0,2.0,2.7927076817,0.0,0.0,0.0,1.2112598419,0.0,0.0,1.0,0.6225307584,0.504617691,0.5,0.5172704458,-0.6069489121,35.1737976074,54.5699996948,0.3860886395,0.400000006,0.0,0.5458529592,24.6407566071,0.2723508775,0.1464582533,-0.2535008788,179.0700073242,34.331653595,0.0,0.0,-0.1537429988,0.0,22.4316387177,0.0,22.2203903198,4.7928996086,7.6492862701
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,1.9433288574,0.2886751294,0.4082483053,0.0,1.0,1.4046771526,0.0,0.0,2.0,0.6546536684,0.0,0.0,1.0,0.0280767232,0.3273268342,1.0,0.0,-0.0164020527,12.7127532959,0.0,0.0,2.0,0.0,0.0094709741,5.9517374039,0.0,0.0,-0.0071072821,101.0100021362,5.9517374039,0.0,0.0,0.0,0.0,5.9034748077,0.0,0.0,2.25,4.2112436295
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,10.3105802536,20.8433570862,2.1275525093,3.386259079,1.0843780041,2.0,16.2788829803,0.5793480277,0.0714285746,9.0,12.510187149,0.0,0.0,50.0928421021,0.9093009233,5.2063560486,3.3498196602,10.0823993683,-0.4845473468,86.6688690186,59.0800018311,8.5211858749,2.3525831699,0.0,-0.1061311439,67.7966156006,11.0284891129,4.988535881,0.2593384385,8797.099609375,93.3421020508,0.3937831223,0.0,-0.0269848853,0.713721633,103.4189376831,23.0,109.2597427368,19.921875,33.0369567871
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,3.0,1.7754346132,0.1054092571,0.2886751294,0.0,0.0,0.9358565807,0.0,0.0,2.0,0.5005420446,0.5,0.0,0.0,0.1916750371,0.1484424025,1.1547005177,0.0745356008,-0.1266195625,7.4944453239,46.3300018311,0.0430331491,0.0,1.0,0.0494062379,6.0244503021,0.0,0.0,-0.0129287653,139.0299987793,6.0520219803,0.0,0.0,-0.0056954315,0.0,5.0517430305,0.0,1.3320919275,3.2000000477,3.7172691822
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,,1.9639610052,0.8416975737,0.5773502588,0.0,0.0,2.2269225121,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.1462404579,0.0,0.0,0.0,-0.1096803471,27.1382598877,0.0,0.0,0.0,0.0,0.0365601145,8.8552122116,0.0,0.0,0.0,4.0300002098,26.1382598877,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,3.9790306091
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,3.673469305,6.0162653923,1.8420084715,3.1804840565,0.1567426175,0.0,5.6921496391,0.3552050889,3.1143274307,5.0,3.1921496391,0.0,0.0,0.0,0.2039806247,2.2254562378,0.0,2.433412075,0.0489577912,26.7267780304,137.4600067139,3.364723444,10.4086446762,0.0,0.0292529091,24.8193511963,4.677011013,0.6114780307,-0.0241133422,876.0900268555,38.3130722046,0.015625,0.0,-0.2657362819,0.0600256361,44.9793281555,3.0,58.5458374023,6.6299357414,12.2911300659
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,7.0,3.5146687031,0.1154700518,0.2886751294,0.0,1.0,2.1193509102,0.0,0.0,1.0,1.1031130552,4.3296384811,1.0,0.0,0.2425582707,0.1138071194,3.1026716232,0.5091529489,-0.1225999296,11.4944448471,32.6699981689,0.074357003,0.0,0.0,-0.0325556174,10.1906356812,0.0525783412,0.1188281626,0.0491257235,439.0299987793,10.2182073593,0.0,0.0,-0.0032973015,0.0,9.2179288864,3.0,6.6644625664,7.1111111641,6.5786962509
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,4.0,1.4584562778,0.0,0.0,0.0,0.0,0.6777309179,0.0,0.0,2.0,0.2561409771,1.0,0.0,0.0,0.1234261021,0.0,0.0,0.0645497218,-0.0285770502,6.4944453239,58.2799987793,0.0,0.0,0.0,-0.0575871058,4.8582653999,0.0,0.0,0.0199202616,124.0299987793,3.6644625664,0.0,0.0,0.0045308415,0.0,2.7196512222,0.0,1.5534659624,4.0,2.9387774467
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,1.9911111593,2.9830522537,0.2654809356,0.7051183581,0.1314458549,0.0,2.1157214642,0.0530159995,0.5,0.0,1.3687616587,3.9654064178,0.0,4.2982797623,0.1177953631,0.5027579665,0.0,0.8045347333,0.0110582123,19.621679306,45.8199996948,0.5374192595,0.0,0.0,-0.0504179336,13.2248544693,0.4276151359,0.1256935149,-0.053398896,106.0400009155,18.6744976044,0.027777778,0.0,0.0343974084,0.0439196378,20.0064849854,6.0,17.3102626801,3.4082839489,5.7070045471
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,4.25,5.7008218765,0.5200625062,2.6076071262,0.4640416205,1.0,4.180036068,0.045427192,0.5129927993,3.0,2.7058634758,1.3103706837,0.3380616903,5.8710155487,0.8094550967,0.806065321,0.0,1.8223626614,-0.4313082695,34.8117256165,132.6799926758,0.9535857439,0.0,0.0,-0.1331362128,29.0190601349,0.9027468562,0.6045454741,0.2980811298,245.1100006104,48.0468826294,0.1071086675,0.0,-0.2794521153,0.1117725894,39.6226654053,4.0,36.2425765991,6.4058270454,10.1042881012
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,1.7645429373,5.5746073723,0.4487189949,0.9690889716,0.7313591242,0.0,4.0379943848,0.1037446782,0.0,2.0,3.112650156,8.9603700638,0.0,16.0852966309,0.116144903,1.1036629677,2.0221858025,2.4119813442,-0.0535043143,16.7199764252,,1.7858192921,1.2932046652,0.200000003,-0.008723598,18.6647415161,2.2518701553,0.9898764491,0.0014610711,784.0200195313,27.1632976532,0.1361479908,0.0,-0.0230196752,0.2203158438,27.9971122742,10.0,23.6647415161,4.3491125107,9.2731227875
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,5.2897958755,8.078127861,0.885725677,1.6999907494,0.3484617174,2.0,6.4652190208,0.104443647,0.5,4.0,4.4885869026,2.6414282322,0.0,10.0409135818,0.4769934118,1.5661273003,2.3599524498,3.1052491665,-0.2760396302,37.4694099426,99.0199966431,2.0532455444,3.8293874264,0.0,0.1066766456,28.9526023865,2.3294997215,1.2365436554,-0.1564878523,1180.0699462891,43.2802772522,0.0535190441,0.0,0.0368215442,0.1415390074,43.0176963806,5.0,42.5695838928,8.0222225189,13.4622783661
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,6.2040815353,9.2376527786,0.7342167497,1.0088620186,0.3103012145,0.0,7.1646194458,0.1160787791,0.0,3.0,5.0944466591,14.6993274689,0.0,11.2608127594,0.4274369478,1.3787066936,4.4953355789,3.4319915771,-0.2556038201,30.4511604309,54.7400016785,1.5476419926,1.3392027617,0.0,0.0522901155,30.2243385315,1.6984146833,1.4615181684,-0.0041177236,2139.0400390625,36.7763748169,0.0580769517,0.0,0.0129936412,0.0647992268,32.6642150879,13.0,29.6698150635,9.9881095886,14.2652168274
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,3.2766211033,6.4151644707,0.5804058313,1.3655785322,0.2143631727,1.0,4.7853097916,0.0649522319,0.3333333433,1.0,3.2133691311,8.6630411148,0.0,17.080909729,0.4034463167,1.014294982,0.0,2.2242980003,-0.1926406175,29.9816684723,65.1800003052,1.3340030909,0.0,0.0,-0.139182806,25.2806625366,1.7318062782,0.9125021696,0.2008931339,709.049987793,37.6717033386,0.0561312772,1.0,-0.1018547267,0.0661011636,42.9723434448,10.0,37.8931388855,6.4058270454,11.1189002991
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.2857143879,2.9770691395,0.3007856309,0.7886751294,0.1314458549,0.0,2.1699624062,0.0124225998,0.5,0.0,1.2894210815,3.3019273281,0.0,5.6568541527,0.1056774333,0.4081754088,0.0,0.6887951493,-0.0032190261,19.621679306,45.8199996948,0.3350993991,0.0,0.0,-0.0155076887,13.2248544693,0.3351719677,0.1919822544,-0.0052190833,106.0400009155,18.6744976044,0.027777778,0.0,-0.0370243788,0.0439196378,16.5642127991,6.0,9.4462909698,3.4082839489,5.7070045471
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.9008905292,7.550350666,2.7029364109,2.6104619503,2.3679978848,0.0,8.2863874435,2.6927194595,0.0,0.0,8.6057987213,1.0,0.0,4.4797921181,0.3021979332,9.2109451294,0.0,6.5965385437,-0.0093852002,70.9892730713,0.0,16.0753898621,0.0,0.0,-0.0841009095,32.6621627808,26.1061286926,3.0536952019,-0.153267175,304.0700073242,73.9405517578,0.6851735115,4.0,0.0142642995,2.1894845963,144.7827148438,2.0,118.9780883789,2.9387755394,13.324005127
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.9795918465,2.3142082691,0.150000006,0.2886751294,0.0,0.0,1.555711031,0.0,0.0,2.0,0.9560235143,1.0,0.0,1.0,0.1550812274,0.2121320367,0.0,0.5972135663,-0.1113704219,12.8477287292,63.1899986267,0.224999994,0.0,0.0,0.0383092724,8.334526062,0.0,0.0,-0.0044794646,114.0299987793,11.9192867279,0.075000003,0.0,0.0,0.0,5.3395705223,0.0,0.0,1.6326531172,4.2030677795
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.9599999785,2.5447256565,0.2226636112,0.4714045227,0.1178511307,1.0,1.9188472033,0.0456435457,0.0,1.0,1.309920311,2.3811016083,0.0,1.8898816109,0.196090132,0.44399333,1.1447142363,0.7830142975,-0.1235444471,8.1344566345,20.3099994659,0.4252825081,0.5,0.0,0.0717903748,7.8306479454,0.1290994436,0.0322748609,-0.04629099,214.0200042725,10.2179288864,0.1113318056,0.0,0.0,0.0322748609,5.9962759018,2.0,0.0,1.8518518209,4.4767823219
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,5.3333334923,1.2327955961,0.0,0.0,0.0,0.0,0.4618802071,0.0,0.200000003,0.0,0.1699462235,0.3333333433,0.0,0.0,0.2331508547,0.0,0.0,0.0596284792,-0.1408054233,8.2689142227,65.1800003052,0.0,0.0,0.0,-0.0260395613,6.3565425873,0.0,0.0,0.1141623855,51.0400009155,5.4393024445,0.0,0.0,-0.0905358642,0.0,4.1069321632,0.0,2.6641838551,5.0,2.9435548782
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,,2.9224405289,2.5250928402,0.5773502588,0.0,0.0,4.798350811,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.1137296483,0.0,0.0,0.0,-0.0847443938,98.2289352417,0.0,0.0,0.0,0.0,0.0278795715,16.2570877075,0.0,0.0,0.0,4.0300002098,83.5319900513,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,5.6391658783
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,2.2222223282,3.6516802311,3.3864343166,2.5,0.0,0.0,5.5579829216,3.7193877697,0.0,2.0,2.8928570747,0.0,0.0,0.0,0.2924809158,6.5603833199,0.0,0.0,-0.1096803471,54.2765197754,0.0,2.4795918465,0.0,0.0,-0.1462404579,18.7104244232,0.0,0.0,0.1096803471,7.0599999428,69.986946106,0.0,0.0,0.0,0.0,78.4147796631,0.0,0.0,1.75,7.8033604622
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,2.0799999237,5.2482266426,0.5109983683,1.0023642778,0.2445695251,2.0,3.7297716141,0.1754695773,0.25,1.0,3.001316309,7.478012085,0.0,7.913333416,0.3132271171,1.4493944645,1.8296072483,2.0404503345,-0.2161747515,18.268913269,65.1800003052,2.1444294453,1.0,0.0,0.1801071167,18.3289241791,1.9278998375,0.5059229136,-0.2346693128,721.0399780273,26.4634742737,0.0497526862,0.0,0.1134355739,0.0531877317,32.6538467407,6.0,30.8710651398,5.1041665077,9.0898189545
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,1.5504767895,0.2041241527,0.4082483053,0.0,2.0,1.0504767895,0.0,0.0,1.0,0.3484617174,0.0,0.0,1.0,0.0014610173,0.1443375647,1.8898816109,0.0,-0.000482969,5.0,0.0,0.0,2.3811016083,0.0,-0.0002395479,4.0,0.0,0.0,-7.99172357801581e-06,124.0,4.0,0.0,1.0,0.0,0.0,2.0,0.0,0.0,2.25,3.491563797
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,1.7041419744,2.1038901806,0.1492758393,0.7600796819,0.2041241527,0.0,1.3415467739,0.0109108947,0.25,2.0,0.7128810883,0.0,0.0,1.8898816109,0.407756865,0.19413881,0.0,0.3491350114,-0.2265608609,12.7709579468,66.2399978638,0.1523730159,0.0,0.0,0.0577293634,10.9107103348,0.1349481493,0.0431857556,-0.036311876,72.0500030518,15.8484191895,0.0144337565,0.0,-0.0412601233,0.0183653925,14.4571304321,1.0,6.2418122292,2.7222223282,4.2441692352
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,1.7999999523,2.6100423336,0.2628917098,0.5773502588,0.1666666716,0.0,1.9141379595,0.0,0.0,1.0,1.0421295166,3.5327756405,0.0,5.1115446091,0.0269771013,0.2832264602,1.5196713209,0.6701210141,-0.0086602094,8.3599882126,26.0200004578,0.3356362283,1.1547005177,0.0,-0.0044758399,8.166185379,0.2585944831,0.1154083461,-0.0003326909,233.0099945068,10.3323707581,0.027777778,0.0,-1.98103334696498e-05,0.043815285,7.3323702812,5.0,3.3323705196,2.5199999809,4.8867511749
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,3.9600000381,4.5545291901,0.3823123276,0.9927992821,0.2323078066,0.0,3.1928083897,0.0263523143,0.6506976485,4.0,2.0644891262,0.1666666716,0.7211247683,2.2255091667,0.375253737,0.6223701239,0.7559289336,1.3185099363,-0.2565156817,23.8911132813,131.5700073242,0.6793578863,0.6359038949,0.0,0.19376643,19.9418907166,0.4997058213,0.3292995095,-0.2386120856,302.0799865723,29.7742938995,0.0748838112,0.0,0.2096194923,0.0663094148,24.4680519104,0.0,22.2126979828,5.7777776718,8.1145524979
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,3.4951989651,4.8336749077,0.3989744782,1.1683279276,0.3264541924,0.0,3.4618210793,0.027777778,0.0,0.0,2.1740543842,6.6460161209,0.0,12.8742036819,0.2483044714,0.6132535934,0.0,1.2882812023,-0.0811837539,17.8544330597,87.2900009155,0.6006589532,0.0,0.0,-0.042189654,18.1627388,0.6437360048,0.3522940576,-0.0383916907,660.0399780273,25.3254795074,0.0518340394,0.0,-0.0341388099,0.0649764463,23.6854667664,12.0,15.7162055969,5.5576558113,8.6817512512
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,4.733382225,6.9344258308,1.1236052513,2.0807335377,0.2384839505,1.0,5.5716600418,0.1034651324,0.0,2.0,3.3338308334,9.9074840546,0.0,14.4015293121,0.4895566106,1.4326314926,3.5353357792,2.065839529,-0.262465328,31.0361614227,35.5299987793,1.5911607742,2.8849411011,0.0,-0.0759300068,25.612197876,1.4753415585,0.6853829622,0.1859596223,1101.0400390625,38.0025863647,0.055555556,0.0,-0.0908069685,0.0706150457,38.7770576477,10.0,28.2801055908,7.513007164,12.977440834
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,3.3240997791,3.4744446278,0.3648272753,1.0443310738,0.2431208491,1.0,2.4467897415,0.0243564975,0.0,1.0,1.1303788424,0.0,1.590541482,1.3103706837,0.4160566926,0.381218195,0.3333333433,0.6389647126,-0.1757300794,15.9343976974,96.8300018311,0.3581873775,1.2164404392,0.1666666716,-0.0160318669,15.3815498352,0.2527527213,0.1338652521,-0.1181896627,328.0700073242,20.295003891,0.0273437016,0.0,0.0720535889,0.0264543649,17.295003891,1.0,16.5437164307,5.0242214203,7.2990169525
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.3333334923,2.7533974648,0.0,0.0,0.0,0.0,1.3972246647,0.0,0.0,2.0,0.7011891603,3.9654064178,0.0,0.0,0.0981695801,0.0,0.0,0.3779644668,-0.0503204875,21.4255065918,0.0,0.0,0.0,0.0,-3.27980269503314e-05,8.9034748077,0.0,0.0,0.0264205374,91.0199966431,7.9034748077,0.0,2.0,-0.0490519926,0.0,6.9034748077,0.0,5.9034748077,5.0,4.8367009163
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,1.645714283,5.1523909569,0.5573014617,1.0769033432,0.6679276228,1.0,4.0999593735,0.114944689,0.0,2.0,3.0034515858,4.5087976456,0.0,10.8201303482,0.1377823055,1.160639286,1.0439745188,2.1108469963,-0.0926840603,16.0799636841,,1.4756867886,2.1442613602,0.0,0.0620211847,17.8309268951,1.856765151,0.8761801124,-0.0525816344,631.0300292969,26.717086792,0.119307816,0.0,0.0275278315,0.1839441806,25.828037262,6.0,18.1909141541,3.785599947,8.5410718918
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,5.3333334923,2.3373467922,0.4925543368,1.5606601238,0.0,0.0,1.8495396376,0.0,0.5,0.0,0.6430328488,0.0,0.0,0.0,0.2892284691,0.348036021,0.0,0.0,-0.1827560216,14.4511604309,51.75,0.0589993596,0.0,0.0,0.0821986496,14.6710758209,0.0,0.0,-0.04405687,91.0400009155,11.9894685745,0.0,0.0,0.0,0.0,3.6641838551,0.0,0.0,1.6326531172,4.0918550491
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,3.4844443798,5.2030596733,0.3503783643,1.0374574661,0.4748546481,0.0,3.6473679543,0.02399862,0.4814111292,2.0,2.4932646751,1.5503438711,0.4585660696,6.0631961823,0.4906515181,0.644113481,0.0,1.7343943119,-0.2699838281,27.6655807495,144.7100067139,0.8425956368,0.0,0.0,-0.0687616542,24.6336917877,0.737662375,0.5540206432,0.2664963603,304.0899963379,34.6294898987,0.1112818047,0.0,-0.2619557679,0.1138591543,28.6263103485,4.0,28.0518188477,6.25,9.047744751
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.9989594221,8.3548345566,2.9918236732,2.8029122353,2.4594352245,0.0,9.2944755554,2.9038541317,0.0,0.0,9.7919616699,0.0,0.0,3.1473453045,0.3423685133,10.2446041107,0.0,7.460477829,-0.0140093761,79.7020263672,0.0,17.6544265747,0.0,0.0,-0.1113834158,35.613899231,29.7396392822,4.2335362434,-0.0686454326,370.0799865723,79.8440246582,0.8104322553,2.0,-0.0426623672,2.4715197086,159.39894104,4.0,124.8815612793,3.1789627075,14.5876550674
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.185185194,1.9195456505,0.0680413842,0.2041241527,0.1020620763,1.0,1.1332707405,0.0,0.0,1.0,0.6593369246,3.3019273281,0.0,2.8284270763,0.3151799738,0.106345199,0.0,0.3583193123,-0.1237908751,8.5489377975,30.2099990845,0.1001163945,0.0,0.0,-0.1131629497,7.9962759018,0.0185185187,0.0185185187,0.1303613633,79.0199966431,9.328368187,0.0226804614,0.0,-0.050997518,0.0092592593,5.1065611839,3.0,2.6641838551,2.34375,3.625897646
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,2.8311111927,4.8807682991,0.5,1.2761423588,0.3507329524,0.0,3.6873927116,0.0833333358,0.0,0.0,2.5069086552,5.4696316719,0.0,15.008058548,0.1185333729,0.9364670515,0.0,1.5086357594,-0.0244492888,17.4399528503,104.0800018311,0.9459044337,0.0,0.0,-0.0583669804,17.6647415161,1.0922362804,0.5317307115,0.0253493413,721.0399780273,25.3294811249,0.0481125228,0.0,0.0048328526,0.0796118155,26.04945755,10.0,16.9971122742,5.1041665077,8.7735023499
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.9911111593,3.1390814781,0.3089255691,0.6910440326,0.1841952801,0.0,2.2454044819,0.0196418557,0.0,1.0,1.3852037191,1.6509636641,0.0,5.8538007736,0.2044445127,0.4643459022,2.080083847,0.8537740707,-0.1009475961,11.1344566345,35.25,0.529958725,2.249576807,0.0,-0.0425875671,10.8303689957,0.4661137462,0.2197240889,0.0604378656,351.0199890137,13.9965543747,0.0240562614,0.0,-0.0193949156,0.0477660783,13.5500202179,5.0,7.8306479454,3.4082839489,6.2176494598
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,2.5,3.9126451015,0.3423255384,0.7041241527,0.1070380881,1.0,2.6852278709,0.0559016988,0.0,2.0,1.7104401588,2.6207413673,0.0,6.4474196434,0.1014604568,0.6265336871,1.4372164011,0.9579142928,-0.0422419161,17.8477287292,75.5400009155,0.5676281452,0.8772053123,0.0,0.0025007799,13.168340683,0.5676608682,0.2881095111,0.0045376327,331.0299987793,18.4479904175,0.0215165745,0.0,-0.0515894666,0.0259728022,17.0043106079,4.0,12.8381261826,4.1326532364,7.228012085
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,1.9702558517,9.2687911987,2.6149065495,3.8980894089,2.9970042706,0.0,9.4118318558,0.9588274956,2.8012030125,5.0,7.898829937,2.1442613602,0.0,11.5696105957,0.5447840691,5.8081851006,3.2791867256,6.1805171967,-0.1047854722,30.6468143463,118.2200012207,8.8833293915,8.5902929306,0.0,-0.146707058,30.9925518036,12.9763450623,3.6070790291,0.0356549621,2599.0600585938,53.6492881775,0.980714798,3.0,-0.0453006104,1.6632306576,72.5191421509,2.0,69.85496521,5.3254437447,15.599981308
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,2.8800001144,6.181409359,0.5788460374,1.3655785322,0.4075933993,1.0,4.7612886429,0.0939324945,0.0,2.0,3.4485571384,6.0836434364,0.0,8.4934778214,0.3264145851,1.1708509922,0.0,2.5115144253,-0.2147344053,21.5199165344,121.8399963379,1.6269688606,0.0,0.0,0.0475103892,22.828037262,1.9711053371,0.9977992773,-0.0115971807,1102.0699462891,33.8217811584,0.0801875368,0.0,0.0453956425,0.1184650809,35.1265335083,7.0,31.1541519165,5.7800002098,10.2735023499
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.3827160597,3.4047005177,0.1666666716,0.3333333433,0.2357022613,0.0,2.3471505642,0.027777778,0.0,0.0,1.6586892605,11.6786317825,0.0,8.5965595245,0.0,0.3849001825,0.0,1.1329058409,0.0,10.0,0.0,0.5,0.0,0.0,0.0,11.0,0.5132002234,0.3035612106,0.0,271.0,14.0,0.055555556,0.0,0.0,0.0641500279,12.0,8.0,6.0,2.9387755394,5.6188020706
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,3.5,4.9066047668,0.42129004,0.9855985641,0.2845177948,0.0,3.5614535809,0.0,0.0,0.0,2.1814160347,8.6919021606,0.0,12.3619976044,0.226807937,0.554505229,0.0,1.3005779982,-0.0856026188,23.8472099304,35.25,0.5407967567,0.0,0.0,-0.0193824787,18.7821063995,0.6020147204,0.3618597686,-0.0121596577,466.0299987793,26.5642127991,0.055555556,0.0,-0.0921676308,0.0702150092,23.5642127991,12.0,14.7821063995,5.3650794029,8.7382946014
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,4.0,1.1498298645,0.0,0.0,0.0,2.0,0.4714045227,0.0,0.0,0.0,0.1666666716,1.0,0.0,0.0,0.0,0.0,2.8284270763,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,69.0,2.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,3.0,2.568914175
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.4659748077,7.280769825,0.726524353,2.0779821873,0.5508618355,1.0,5.509326458,0.1150507778,1.396672368,3.0,3.8056175709,5.9835162163,0.5345224738,15.4732446671,0.739122808,1.378975749,1.3800085783,2.5577683449,-0.294092387,30.7267780304,,1.7346322536,1.9746533632,0.0,-0.0019652352,30.764503479,2.0895376205,0.9284216166,-0.2963775396,1000.0900268555,45.4483299255,0.0763120428,3.0,0.3094960749,0.1278874725,47.0299873352,6.0,43.2504653931,8.3471403122,13.0786542892
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,5.1199998856,6.0614690781,0.5867485404,1.562948823,0.3683905602,4.0,4.6184029579,0.0,0.814325273,6.0,2.9039888382,7.3807134628,0.8728715777,7.6475028992,0.7532510757,0.7960755229,0.0,2.1578395367,-0.4410867393,23.5378284454,,1.1224206686,0.0,0.0,-0.1430175602,22.9902210236,1.014598012,0.7272179723,0.3217730224,954.0800170898,32.2040863037,0.0500000007,0.0,0.0094056437,0.0781284347,28.5945777893,1.0,25.8980331421,7.135802269,10.4495258331
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,5.5308642387,3.3973665237,0.1581138819,0.2041241527,0.0,0.0,2.0124611855,0.0,0.5,6.0,1.2486833334,6.3771224022,0.0,0.0,0.3700136244,0.3354102075,0.0,0.7596742511,-0.1529773474,12.6833953857,63.9300003052,0.3871708214,0.0,0.0,-0.1952895522,10.4948320389,0.2121320367,0.06708204,0.3049425483,486.0400085449,10.4948320389,0.0,0.0,-0.0233387705,0.0,10.6603984833,0.0,10.9925518036,7.1111111641,6.0314950943
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,,2.2677867413,2.9157259464,2.0,0.0,0.0,3.8571429253,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.1755566001,0.0,0.0,0.0,-0.1404452771,35.8510131836,0.0,0.0,0.0,0.0,0.052666977,11.8069496155,0.0,0.0,0.0,4.0399999619,52.2765197754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,5.0355734825
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,2.8125,12.1651744843,2.41041255,2.0407774448,0.414201349,0.0,11.047750473,1.7543371916,0.0,0.0,12.5988855362,0.0,0.0,3.9139809608,0.2818486094,9.420507431,0.0,7.8928875923,-0.0202642679,410.3228149414,0.0,15.6546773911,0.0,0.0,-0.0915381089,72.8740768433,24.5328044891,3.1633396149,-0.0316697806,109.0899963379,135.7481536865,0.0336671956,0.0,-0.0164246745,0.3120047152,425.907409668,10.0,452.8601379395,6.2456746101,23.7530002594
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,4.0,5.196978569,0.2913300991,0.8106172085,0.2364352047,0.0,3.4618022442,0.0196418557,0.0,0.0,2.2541944981,8.3695383072,0.0,9.6611127853,0.3079306185,0.5197093487,1.2344911098,1.3721615076,-0.0920971483,18.8544330597,59.9700012207,0.5700582266,1.1110476255,0.0,-0.0942024514,19.5227279663,0.5452485085,0.3256037533,-0.00621534,689.0399780273,24.9936656952,0.0561312772,0.0,0.0071980306,0.0488124862,24.8795032501,12.0,18.2150402069,6.8052930832,9.4988279343
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,2.2936286926,8.6343164444,0.804412365,1.6957845688,0.7754040956,0.0,6.8207831383,0.2300526798,0.1428571492,0.0,5.5736579895,15.2157716751,0.0,39.3146438599,0.2358976752,2.1204564571,0.0,4.4449849129,-0.0506909825,27.5489387512,34.1399993896,3.4421253204,0.0,0.0,-0.0518638641,31.6641845703,4.9106044769,2.2946715355,-0.0073711402,1199.0200195313,49.3283691406,0.1284722239,2.0,0.0158942882,0.2394404262,60.6567344666,12.0,59.3209190369,6.25,13.7446994781
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.75,3.6442158222,0.58847785,0.9525297284,0.2222222239,0.0,3.0339460373,0.0944911167,0.0,0.0,1.8874623775,0.5,0.0,5.1115446091,0.1661280692,0.9522880316,0.0,1.3703458309,-0.0188786108,33.498249054,26.0200004578,1.3454836607,0.0,0.0,-0.0454040729,16.021396637,1.304705739,0.3121528029,-0.0652440339,106.0400009155,26.0427951813,0.020833334,0.0,0.0254521128,0.082896471,29.9273395538,6.0,36.1596565247,2.9387755394,7.1337308884
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,1.546875,5.2713150978,0.3731146157,0.8941739798,0.6481041312,1.0,4.0356302261,0.0624419041,0.0,3.0,3.0320484638,5.4165863991,1.0,8.9062271118,0.229221642,0.8338931799,0.0,2.3014390469,-0.1665994078,15.4399518967,53.7000007629,1.28761971,0.0,0.25,0.0858691335,17.3294811249,1.6650154591,0.9647417665,-0.0481136069,718.0399780273,25.5756320953,0.1526847035,0.0,0.007133245,0.2042932063,23.1880264282,6.0,16.3570995331,3.5387523174,8.1370677948
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,4.8241295815,0.7071067691,0.7071067691,0.0,0.0,3.204957962,0.0,0.25,4.0,3.6167619228,3.0,0.0,0.0,0.2382253706,2.5574369431,0.0,1.892595768,-0.0544596799,97.0651168823,40.4599990845,3.2793283463,0.0,0.0,0.0673163533,19.9695358276,0.0,0.0,-0.3132918477,252.0399932861,21.9695358276,0.0,0.0,0.1813225001,0.0,47.9086036682,0.0,81.4804611206,3.9200000763,8.1507759094
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.6264661551,0.0,0.0,0.0,2.0,0.154303357,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0702685863,0.0,1.0,0.0,-0.0280794371,4.5020442009,0.0,0.0,0.0,0.0,-0.0070548556,2.581785202,0.0,0.0,0.0,19.0100002289,1.5817850828,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,1.6624214649
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,2.2907230854,5.4029417038,0.4548231959,1.0642350912,0.5970376134,0.0,3.9903745651,0.1024372429,0.0,2.0,2.9082655907,8.5699529648,0.8164966106,11.1945810318,0.2207284421,1.0194102526,1.2141900063,1.9100632668,-0.1958654225,18.4399528503,,1.2402361631,1.6708126068,0.5,0.1304212213,20.3294811249,1.3321665525,0.641829133,-0.0433182642,689.0399780273,29.2708778381,0.1212726235,0.0,0.0028327161,0.122438781,28.0218410492,7.0,20.5232849121,4.9382715225,9.4358787537
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,1.645714283,5.6920351982,0.5642631054,1.0992923975,0.7130298018,1.0,4.5637702942,0.0986791477,0.0,4.0,3.4100441933,3.5024323463,1.0,9.2812070847,0.229020685,1.1769558191,1.3412307501,2.5719311237,-0.1668496579,16.4399528503,53.7000007629,1.7345107794,1.7470678091,0.25,0.0874186158,18.3294811249,2.2820899487,1.1328700781,-0.0502743945,879.0399780273,27.5756320953,0.1391826421,0.0,0.0084586833,0.2461505085,26.5203971863,5.0,19.3570995331,3.785599947,9.007311821
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,2.2145328522,3.0284779072,0.1607430875,0.6360827684,0.1070380881,0.0,1.9289586544,0.0259728022,0.5,0.0,1.2818665504,3.9654064178,0.0,4.2982797623,0.2497704327,0.3470622897,1.0162655115,0.7806075215,-0.0751471147,13.6833953857,55.0499992371,0.4093296826,0.8164966106,0.0,-0.0701965541,12.9373016357,0.3451127112,0.1277022064,-0.0283223838,214.0399932861,16.4352073669,0.027777778,0.0,0.0949089006,0.0237628296,16.8783874512,6.0,14.541768074,4.1326532364,5.9813594818
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.493074894,3.2278366089,0.254062295,0.9023689032,0.1554376185,0.0,2.1833629608,0.0320644565,0.5,0.0,1.4241033792,1.6509636641,0.0,5.8538007736,0.2727811337,0.4689796865,0.825481832,0.8353117704,-0.0849080533,15.0433835983,81.0699996948,0.4928516746,0.9654893875,0.25,-0.0367883742,14.1034860611,0.4192513227,0.1983472854,0.0276313797,268.049987793,18.767578125,0.0240562614,0.0,-0.1123151183,0.0344681032,19.2107582092,6.0,13.5190038681,4.296875,6.4813594818
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,1.7999999523,2.6100423336,0.2628917098,0.5773502588,0.1666666716,0.0,1.9106836319,0.0,0.0,1.0,1.0773502588,3.3019273281,0.0,5.6568541527,0.026977282,0.3035612106,1.6329932213,0.5664529204,-0.0086592399,8.3599882126,26.0200004578,0.2394111753,1.0,0.0,-0.0044722264,8.166185379,,0.0876305699,-0.0003433701,233.0099945068,10.3323707581,0.027777778,0.0,-1.36014486997738e-05,0.043815285,7.3323702812,5.0,2.1661851406,2.5199999809,4.8867511749
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,2.7654321194,5.3741188049,0.4631836116,1.1220084429,0.2604914606,0.0,4.215950489,0.046443291,0.5,1.0,3.1124646664,4.2514147758,0.1666666716,9.2865495682,0.1646979004,0.9077461958,0.0,2.2508580685,-0.0735743344,23.7566547394,,1.2081537247,0.0,0.125,0.0330442712,21.1112442017,1.1300729513,0.7364112735,-0.0279342048,415.0599975586,30.3600959778,0.1527777761,0.0,0.0070947744,0.1318788975,22.9952640533,6.0,20.3326797485,4.8884296417,8.5823135376
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,7.7051129341,7.9379148483,1.6270407438,2.2918374538,0.1005922332,0.0,6.5553174019,0.25,0.0,7.0,3.3336560726,5.1520996094,0.0,7.0948553085,0.5475044847,1.6272722483,5.2646193504,2.0128281116,-0.3601723015,37.9383811951,63.9700012207,1.6212925911,3.03957057,0.0,0.0953354836,31.9493045807,1.3730441332,0.6484103203,0.1010771766,1516.0600585938,37.6072654724,0.027777778,0.0,-0.3096605539,0.0252291188,37.0404548645,6.0,35.0936393738,9.2091836929,14.1420679092
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,3.9958376884,5.6902980804,0.5914160013,1.3951681852,0.2912333608,0.0,4.2714529037,0.0509984381,0.5,0.0,2.6997411251,6.3942670822,0.0,13.0106897354,0.3158862889,0.9136033058,0.0,1.7679128647,-0.0732816905,36.1089019775,55.0499992371,1.0667306185,0.0,0.0,-0.0794994906,24.8407764435,1.1180598736,0.533206284,0.0107247615,370.0599975586,36.9063415527,0.0518340394,0.0,-0.1033821627,0.0881382301,38.7280426025,12.0,34.7267036438,6.4378700256,10.4811973572
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,2.2857143879,3.8615236282,1.7765505314,1.5103629827,0.0510310382,0.0,4.1450166702,0.3214285672,0.0,1.0,1.7557696104,6.0836434364,0.0,3.0418217182,0.1196620241,1.4931596518,0.0,1.005099535,-0.0779963434,33.1382598877,0.0,1.4743660688,0.0,0.0,0.0218921471,15.8552122116,1.2384169102,0.2210572511,-0.0036039925,135.0299987793,42.993473053,0.032075014,0.0,-0.000121257,0.016037507,22.7104244232,5.0,18.7104244232,2.9387755394,7.2884316444
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,2.48828125,6.5934071541,3.5689816475,2.3538086414,0.6155961156,2.0,7.7773241997,0.1492495388,0.25,0.0,4.0324678421,3.9654064178,0.0,6.8715667725,0.435002178,2.3341372013,0.0,3.2421619892,-0.2286222428,47.1749382019,62.6800003052,3.6075336933,0.0,0.0,0.0984530672,27.6350154877,4.6847147942,1.465524435,-0.0228299685,385.0700073242,75.3890151978,0.1843327582,2.0,-0.199142158,0.2785022259,42.1041107178,2.0,39.1493873596,4.3491125107,11.1137495041
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,1.185185194,2.5150296688,0.1000000015,0.2041241527,0.1020620763,0.0,1.7424196005,0.0,0.0,2.0,1.1979255676,4.2426404953,1.0,0.0,0.0585289784,0.1822461784,0.0,0.7820879817,-0.0315862894,8.4944448471,32.6699981689,0.2077350318,0.0,0.0,0.0324511193,8.2458248138,0.0408248305,0.0408248305,-0.0246056914,183.0299987793,9.2182073593,0.0500000007,0.0,-0.0055236262,0.0204124153,4.9965543747,2.0,2.6641838551,2.34375,4.131102562
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,3.2766211033,7.4510746002,2.4680533409,2.6547005177,0.25,0.0,7.3760595322,0.788515389,0.0,1.0,4.2586846352,8.6919021606,0.0,12.3619976044,0.2923800051,3.2610764503,0.0,2.7828052044,-0.0997495949,59.3382377625,20.2299995422,4.2751708031,0.0,0.0,-0.0886950493,31.0907783508,5.0348815918,1.0295535326,0.0762806907,520.0599975586,69.7966995239,0.055555556,0.0,0.0340955593,0.0907718539,64.6417007446,10.0,60.6526908875,6.01171875,13.7354831696
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.3217992783,6.3803915977,2.2588527203,2.8782706261,0.6119661927,1.0,6.5466895103,0.2481546998,0.5,2.0,3.6277871132,4.2514147758,0.0,8.6646566391,0.4441135526,2.3336129189,1.9905358553,1.9515814781,-0.1889065951,35.7489128113,46.5299987793,2.1351690292,2.0078897476,0.0,-0.1510791332,24.231842041,2.2056624889,0.6541290879,0.1687246114,783.049987793,45.6188163757,0.3630804121,0.0,-0.0056640813,0.3321371675,31.4449653625,7.0,28.8032245636,4.8355555534,11.6253547668
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.5,4.6283330917,0.3285328448,0.9855985641,0.2845177948,0.0,3.2401332855,0.0,0.0,0.0,1.9959017038,8.6919021606,0.0,12.3619976044,0.2138004601,0.447398454,0.0,1.2078207731,-0.0819087252,16.4944458008,61.2700004578,0.4563243091,0.0,0.0,-0.0190132037,16.9965553284,0.496450454,0.312006712,-0.0098247714,574.0300292969,22.9931087494,0.055555556,0.0,-0.0827856585,0.0547554754,19.9931087494,12.0,12.9965543747,5.3650794029,8.1817512512
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,3.555555582,2.2122433186,0.1207106784,0.5,0.0,0.0,1.2520053387,0.0158113874,0.6463304162,2.0,0.6548522115,1.0,1.0,0.8164966106,0.2552207112,0.2035616487,0.0,0.2801177204,-0.1316928566,12.4033708572,96.9800033569,0.1516061872,0.0,0.5,0.0570121109,10.0761938095,0.0591247007,0.0,-0.0194794685,153.0599975586,11.8510341644,0.0,0.0,-0.1179178804,0.0,11.7955665588,0.0,10.0438623428,4.8395061493,4.6113162041
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,1.7999999523,2.9552605152,0.3779644668,0.5773502588,0.1666666716,0.0,2.3093073368,0.0,0.0,0.0,1.3074958324,3.3019273281,0.0,5.6568541527,0.0801858827,0.4364357889,0.0,0.6815256476,-0.0236332435,23.4255065918,0.0,0.3442060351,0.0,0.0,-0.0038558566,11.9034748077,0.4994121492,0.1259881556,-0.0027151478,88.0199966431,17.8069496155,0.027777778,0.0,-0.0362370834,0.0629940778,14.8069496155,6.0,5.9034748077,2.5199999809,5.577188015
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.6399999857,1.4714045525,0.0,0.0,0.0,0.0,0.793148458,0.0,0.0,2.0,0.4253807962,4.2426404953,0.0,0.0,0.1680220217,0.0,0.0,0.2268045992,-0.0895852074,5.7744688988,13.1400003433,0.0,0.0,0.0,0.0055741915,5.6641840935,0.0,0.0,0.0,61.0099983215,5.6641840935,0.0,0.0,0.0,0.0,0.0,2.0,0.0,1.4400000572,2.7176494598
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.7977839112,8.5169315338,2.9140188694,2.8974647522,3.6910171509,0.0,9.5818338394,2.7724428177,0.0,0.0,10.0797109604,0.0,0.0,4.0,0.4194590449,9.8879871368,0.0,8.3437004089,-0.0746468827,66.0509872437,12.529999733,17.6573753357,0.0,0.0,-0.1003693193,35.3746070862,29.6060199738,5.0557460785,-0.0783612952,619.0700073242,76.7012634277,1.2199748755,2.0,0.0778457895,3.1871044636,143.9237670898,4.0,115.9777832031,2.6869835854,13.8828172684
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,9.5857992172,6.5080428123,0.5043393373,2.6658318043,0.1659636497,2.0,4.628487587,0.0,0.0,4.0,2.700347662,6.3598527908,1.2164404392,5.5662636757,0.6178927422,0.5439435244,0.0,1.7373263836,-0.3491937518,28.4405288696,107.5899963379,0.640296638,0.0,0.3651483655,0.0281930827,24.9331035614,0.5511193871,0.5607455373,0.1155016199,1180.0999755859,38.0726661682,0.0645284727,0.0,-0.2603615522,0.0581285208,25.7217102051,4.0,25.2930908203,9.2091836929,11.4252815247
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,4.3083901405,7.041451931,0.5882834196,1.4771364927,0.3943375647,0.0,5.1963672638,0.0625,0.0,0.0,3.5722928047,17.5260677338,0.0,27.5189113617,0.0904344842,1.0736287832,0.0,2.4364669323,-0.0286737103,23.0799636841,75.8899993896,1.4311726093,0.0,0.0,-0.0131193269,24.4985561371,1.7634316683,0.9128322005,-0.0053476752,1219.0300292969,33.9971122742,0.0833333358,5.0,-0.0140468339,0.0876305699,33.9971122742,10.0,30.4985561371,7.7134985924,12.082903862
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,5.3333334923,2.3493351936,0.0,0.0,0.0,0.0,1.3076775074,0.0,0.0,2.0,0.6746676564,2.3811016083,0.0,0.0,0.025823677,0.0,1.6509636641,0.2788387537,-0.0078786593,6.7199759483,38.0499992371,0.0,0.0,0.0,-0.0044085309,5.5261731148,0.0,0.0,-0.0005869415,259.0199890137,4.3323702812,0.0,0.0,-3.67218563042115e-05,0.0,3.3323705196,2.0,2.3323705196,5.0,4.1986703873
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,3.7869822979,3.1342904568,0.1392350346,0.612372458,0.0721687824,0.0,1.9646321535,0.0,0.0,0.0,1.0990283489,6.0836434364,0.0,3.5814652443,0.1539541334,0.1658425629,0.0,0.6528558135,-0.0955063999,12.8544330597,68.1399993896,0.1662546098,0.0,0.0,-0.017123593,12.1906356812,0.1518551111,0.1233762875,0.0571937189,290.0400085449,15.1316614151,0.032075014,0.0,-0.0120377261,0.016037507,11.5781946182,6.0,7.9968328476,4.7928996086,5.8339648247
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.8595041037,4.2842926979,0.2357022613,0.5374574661,0.3103012145,0.0,2.9376137257,0.013888889,0.0,1.0,1.9756555557,5.575545311,0.0,8.8311405182,0.3440923393,0.4732709825,1.8618652821,1.3851307631,-0.2563486099,13.5489377975,18.4599990845,0.6438125968,0.6694329381,0.0,0.0865051746,14.328368187,0.5959459543,0.4485070109,-0.0020131671,493.0199890137,19.1028366089,0.0580769517,0.0,-0.0001866357,0.0647992268,15.328368187,7.0,10.9962759018,3.8062283993,7.1698675156
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,3.515625,5.6267523766,0.3829511106,0.8563047051,0.0,0.0,3.7194476128,0.0766553283,1.6688178778,2.0,2.7813177109,0.200000003,0.0,3.6144080162,0.4430367947,1.0050933361,0.0,1.4037736654,-0.0266477242,101.6140594482,80.9199981689,1.1062556505,0.0,0.0,-0.2430611849,23.6337184906,1.0867909193,0.356231004,0.0010676476,397.0599975586,27.9620876312,0.0,0.0,0.0024790815,0.0,47.3452606201,4.0,41.9066085815,5.6122450829,9.4403905869
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,3.5,4.6382317543,0.241202265,0.612372458,0.1900199205,0.0,3.1291866302,0.0,0.0,0.0,2.0351781845,11.3306121826,0.0,10.1704950333,0.1100583524,0.3922787607,0.0,1.2937743664,-0.0166268162,16.4944458008,41.4599990845,0.4546884894,0.0,0.0,-0.0247409437,17.0520210266,0.4623869359,0.3471722901,-0.0076889838,466.0299987793,21.329202652,0.0598527938,0.0,-0.0368259773,0.0423489958,19.6612949371,12.0,14.1627397537,5.9149999619,8.0516147614
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,4.0,1.5653373003,0.0,0.0,0.0,1.0,0.7112978101,0.0,0.0,1.0,0.3779644668,1.0,0.0,0.0,0.0276564416,0.0,1.4142135382,0.0,-0.0138107101,11.7127532959,0.0,0.0,0.0,0.0,0.0040862467,4.9517374039,0.0,0.0,-0.0041037574,52.0099983215,3.9517374039,0.0,1.0,0.0,0.0,2.9517374039,0.0,0.0,3.0,3.2885940075
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,2.3333332539,7.4696249962,0.6923378706,1.7003178596,1.0178195238,1.0,5.752863884,0.1557089984,0.25,1.0,4.5042905807,3.6358773708,0.0,18.3096237183,0.8549684882,1.6596895456,0.9441739917,3.4317073822,-0.3427821398,28.6468143463,74.2200012207,2.5375342369,2.4911732674,0.0,0.0621128529,31.3209190369,3.1051435471,1.5224833488,-0.5452412963,1048.0600585938,48.7558479309,0.166238144,2.0,0.6631947756,0.2456454039,54.306022644,9.0,56.4026641846,6.0205516815,12.6072568893
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,7.0,4.3048682213,0.1290994436,0.2886751294,0.0,0.0,2.7430756092,0.0,0.0,4.0,1.5977611542,6.1204638481,0.0,0.0,0.0538135991,0.1825741827,3.6513445377,0.8342121243,-0.0235660188,10.7199764252,29.2600002289,0.1936491728,0.0,1.0,-0.0054085972,9.6923589706,0.2203865349,0.2140155882,0.0014878319,751.0200195313,9.6647405624,0.0,0.0,0.000510912,0.0,8.6647405624,4.0,7.6647410393,7.1111111641,7.2672047615
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,2.8311111927,4.7506318092,0.4624327719,1.2761423588,0.3507329524,0.0,3.5471897125,0.0708109289,0.1428571492,0.0,2.3942070007,5.4696316719,0.0,15.008058548,0.2237230837,0.8526150584,0.0,1.4464733601,-0.0484069698,18.268913269,92.5,0.868088901,0.0,0.0,-0.1020797789,17.9965553284,0.9890214801,0.502102375,0.0427583903,601.0399780273,25.9931087494,0.0481125228,0.0,0.0119159818,0.0733506158,27.1000404358,10.0,17.6607379913,5.1041665077,8.5132293701
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,8.3333330154,3.2925362587,0.3517630398,1.428869009,0.0,3.0,2.3263776302,0.0,3.1143274307,3.0,1.0766016245,1.5,0.0,4.326748848,0.7227678895,0.3237733543,0.0,0.74156636,-0.3522323966,18.0068016052,115.1399993896,0.4439505041,0.0,0.0,-0.2413890511,14.4911079407,0.307429105,0.1227291152,0.632417202,285.0700073242,19.8145141602,0.0,0.0,-0.1229046434,0.0,15.3207960129,0.0,18.9851036072,6.4533333778,6.6349196434
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,3.7040815353,8.3823356628,1.0305105448,2.1144943237,0.5941160321,3.0,6.6400122643,0.2551217377,1.2804902792,5.0,5.2084999084,6.7906446457,0.0,17.0301761627,0.8525502682,2.3388261795,3.2093026638,3.5965533257,-0.4332011938,30.0068016052,96.3000030518,3.0531356335,3.4945671558,0.0,-0.0233081151,30.155292511,3.015273571,1.3940523863,0.0416607372,1900.0699462891,45.8666915894,0.2253660858,2.0,0.0394603759,0.3014872968,55.0207138062,4.0,53.9104270935,7.9349999428,14.2337827682
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.8595041037,3.8936824799,0.2357022613,0.5374574661,0.3103012145,1.0,2.6804130077,0.013888889,0.0,0.0,1.8170202971,5.575545311,0.0,8.8311405182,0.3455500603,0.4579790533,1.8618652821,1.2345870733,-0.2565073073,13.5489377975,18.4599990845,0.5921170115,0.6694329381,0.0,0.0878866985,14.328368187,0.5439386964,0.3858994246,0.0007842931,397.0199890137,19.1028366089,0.0580769517,1.0,-0.0098776864,0.0647992268,15.328368187,6.0,10.9962759018,3.8062283993,6.747218132
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,4.5,3.9551861286,0.2041241527,0.2041241527,0.0,0.0,2.5990765095,0.0,0.0,3.0,1.8014749289,4.6105394363,0.0,3.4941356182,0.0831926763,0.4397487938,3.6046543121,0.9173099399,-0.0340108722,9.7744693756,20.2299995422,0.4022364616,0.7071067691,0.0,-0.0063788388,8.3320922852,0.2497676909,0.2088872939,-0.0011655277,604.0100097656,8.3320922852,0.0,0.0,-4.08006890211254e-05,0.0,8.6641836166,4.0,6.6641840935,6.125,6.5600976944
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,,2.4432008266,1.4578629732,0.5773502588,0.0,0.0,3.3137359619,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727,0.0,0.0,0.0,-0.0963552892,62.6835975647,0.0,0.0,0.0,0.0,0.0317504257,12.5561504364,0.0,0.0,0.0,4.0300002098,47.986656189,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.3333333731,4.8090982437
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.3333333731,1.8497310877,0.0,0.0,0.0,0.0,1.0245639086,0.0,0.0,2.0,0.5664874315,6.0836434364,0.0,0.0,0.0639998093,0.0,0.0,0.3126020133,-0.0352250934,6.3599882126,12.8900003433,0.0,0.0,0.0,0.0005251389,6.3323702812,0.0,0.0,0.0027000501,91.0100021362,6.3323702812,0.0286887661,0.0,0.0,0.0,3.1661851406,3.0,0.0,2.2222223282,3.3339648247
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,1.7999999523,2.9713437557,0.1178511307,0.2041241527,0.0721687824,0.0,1.8391519785,0.0,0.0,1.0,1.2510730028,7.7323160172,0.0,3.9654064178,0.0,0.2539339066,2.0041451454,0.7137128115,0.0,8.0,0.0,0.2539339066,0.5,0.0,0.0,8.0,,0.1239283383,0.0,268.0,9.0,0.032075014,0.0,0.0,0.0226804614,7.0,6.0,3.0,3.1111111641,5.093858242
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,2.75,4.3703918457,0.3258858025,0.9106836319,0.2628917098,0.0,3.1289014816,0.027777778,0.0,0.0,2.0882387161,9.9074840546,0.0,14.0599384308,0.1120929196,0.5687505603,0.0,1.3179084063,-0.0352818109,15.8620319366,26.0200004578,0.6301121712,0.0,0.0,-0.0192091558,15.7479705811,0.6682991385,0.4227760136,-0.0014599584,443.0199890137,21.4959411621,0.055555556,0.0,0.0004186435,0.0543142967,19.4959411621,10.0,12.7479705811,4.6799998283,7.5741167068
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,2.6666667461,2.3785710335,1.7388607264,1.6547005177,0.0,1.0,3.0841441154,0.176053673,0.5,1.0,0.7275019288,0.0,0.0,0.0,0.3770618737,0.9801744223,0.0,0.0,-0.1289126873,31.6871986389,37.2999992371,0.3117865622,0.0,0.0,-0.1866366863,12.5193958282,0.0,0.0,0.1270184368,7.0500001907,39.4321250916,0.0,0.0,0.0,0.0,23.5919132233,0.0,0.0,1.8518518209,5.257142067