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

SMILES,ATSc5,ATSm5,C1SP3,VP-3,SC-4,fragC,SP-3,SCH-5,SC-5,SCH-6,SCH-7,ECCEN,VCH-5,SP-6,ATSp1,VCH-6,ATSp2,VCH-7,MDEC-22,MDEC-33,MDEC-11,MDEN-23,ATSc1,TopoPSA,ATSm1,MDEC-23,MDEO-11,Kier1,MDEC-12,Kier2,ATSc2,VC-3,MDEC-13,ATSm2,MDEO-12,SPC-6,ATSc3,Kier3,SC-3,VPC-4,ATSm3,ATSc4,C1SP2,ATSm4,VC-5
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InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,-0.0442486554,27.6612510681,2.0,2.4330687523,0.0,244.0800018311,5.4019346237,0.2357022613,0.25,0.2874574661,0.4748546481,251.0,0.1130776331,2.1704280376,883.1608276367,0.1071086675,1021.5234985352,0.1145073324,1.6881181002,2.5250647068,0.0,0.3380616903,0.50411731,132.6799926758,26.3055934906,6.4318737984,0.5129927993,12.4567470551,0.0,5.5576558113,-0.3263860941,0.3359222114,0.0,23.2737045288,0.7539474368,3.4332103729,0.0941291824,3.0297265053,1.0374574661,0.638012588,33.2971191406,0.0156517234,0.0,26.7674541473,0.02399862
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InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0899481326,10.8779554367,2.0,0.8710799813,0.0,234.0599975586,2.3956546783,0.0,0.1666666716,0.0,0.0,85.0,0.0,0.3800398409,320.4953308105,0.0,324.0130615234,0.0,2.3811016083,0.0,0.0,1.0,0.2438246757,96.9800033569,13.4033708572,1.0400419235,0.5723571181,10.0,0.0,5.7600002289,-0.1392320544,0.1207106784,0.0,11.0761938095,0.0,0.7357022762,0.0976844355,4.4800000191,0.5,0.2035616487,12.8510341644,-0.1110655442,0.0,12.7403774261,0.0158113874
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InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,-0.0520870015,99.3236923218,6.0,10.0005569458,0.8660253882,6099.1401367188,17.9319324493,0.0,1.6323714256,0.4166666567,0.4834137559,1827.0,0.0,7.9180669785,4438.853515625,0.1431861222,5192.7426757813,0.1821251363,0.0,9.4772281647,0.0714285746,0.0,0.7745494246,194.7299957275,77.0734558105,47.9925193787,3.3901183605,42.1487617493,6.4428119659,18.2975158691,-0.4113141298,2.2688667774,2.8761062622,84.0140609741,0.0,17.6677513123,0.0773296952,11.5200004578,6.2171149254,3.9915006161,102.3072433472,-0.0192210935,0.0,102.3258514404,0.3733720183
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InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0056502461,42.1304550171,2.0,6.1664509773,0.2041241527,478.0799865723,6.900993824,0.0641500279,1.0667486191,0.3477161527,0.6155961156,235.0,0.0372678004,2.4250414371,1708.55078125,0.1843327582,2025.0119628906,0.2785022259,3.9654064178,4.4615421295,0.0,0.0,0.5088177323,62.6800003052,56.8876953125,6.9992852211,0.25,14.4099721909,0.0,5.1747918129,-0.1943318993,2.8094694614,0.0,31.5867538452,0.0,8.5314569473,-0.0395347066,2.6592798233,2.1323003769,5.9447293282,73.2724914551,-0.0138863428,2.0,90.4400482178,1.6573120356
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,-1.93123942153761e-05,8.3323707581,0.0,1.7735219002,0.0,331.0100097656,3.8018717766,0.0,0.0833333358,0.1513747126,0.2821175456,108.0,0.0,1.4370442629,657.6287231445,0.0518340394,748.8834228516,0.0737416819,8.7809743881,1.6509636641,0.0,0.0,0.0269771013,26.0200004578,11.3599882126,10.6178750992,0.0,7.6388888359,0.0,3.1640625,-0.0086602159,0.2628917098,0.0,12.166185379,0.0,2.7110645771,-0.0044759088,1.6000000238,0.6220084429,0.4821223915,16.3323707581,-0.0003328242,0.0,14.3323707581,0.027777778
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,-0.2685138285,16.4278030396,4.0,2.3000113964,0.1443375647,544.0599975586,4.2061252594,0.0,0.2762929201,0.1020620763,0.0510310382,110.0,0.0,0.7391989231,389.0486450195,0.0456435457,427.4695129395,0.0306339432,3.3019273281,0.0,0.25,0.0,0.6665570736,57.8100013733,21.1082782745,0.0,0.0,10.0833330154,1.7888543606,4.296875,-0.6016089916,0.345816493,0.0,22.973897934,1.1052094698,2.8124580383,0.4863361418,2.25,0.9469234347,0.8997128606,27.2957172394,-0.2142011374,0.0,24.3644351959,0.0750375316
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0004052171,4.3320918083,1.0,1.3616201878,0.0,184.0099945068,3.2163264751,0.1178511307,0.0833333358,0.25,0.2946278155,70.0,0.0340206921,0.9368563294,415.0410766602,0.0670614913,471.4924926758,0.0613984279,6.861717701,1.0,0.0,0.0,0.1633489728,13.1400003433,9.7744693756,6.6689920425,0.0,5.7600002289,0.0,2.3195266724,-0.0787805617,0.1422588974,0.0,10.6641836166,0.0,1.4142135382,-0.0072682626,0.9965397716,0.3333333433,0.3144410253,13.9962759018,0.0039691166,0.0,9.6641836166,0.0196418557
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.6631947756,56.4026641846,1.0,4.5042905807,0.0,1048.0600585938,10.2500095367,0.1964185536,0.5776582956,0.5221655369,1.0178195238,391.0,0.0793816149,6.413620472,1693.7197265625,0.166238144,2133.458984375,0.2456454039,3.6358773708,21.3672943115,0.0,0.0,0.8549684882,74.2200012207,28.6468143463,18.3096237183,0.25,16.1938781738,0.9441739917,6.0205516815,-0.3427821398,0.6923378706,2.4911732674,31.3209190369,1.3962907791,14.263045311,0.0621128529,2.3333332539,1.7003178596,1.6596895456,48.7558479309,-0.5452412963,1.0,54.306022644,0.1557089984
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,-1.39431194838835e-05,1.1661852598,0.0,0.7995724678,0.0,154.0099945068,1.8938468695,0.0,0.0,0.1020620763,0.1020620763,45.0,0.0,0.2041241527,300.9817199707,0.032075014,311.0119628906,0.0185185187,6.0836434364,0.0,0.0,0.0,0.026977282,26.0200004578,7.3599882126,3.0418217182,0.0,5.1428570747,0.0,2.34375,-0.0086592343,0.0962250456,0.0,7.166185379,0.0,0.4082483053,-0.0044721714,1.5,0.2886751294,0.1111111119,8.3323707581,-0.0003432924,0.0,5.3323702812,0.0
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0251338445,15.0482978821,3.0,2.0084562302,0.0,574.049987793,4.5078806877,0.0,0.1178511307,0.1020620763,0.0589255653,231.0,0.0,1.1349679232,691.0792236328,0.0248451997,741.606262207,0.0124225998,7.298304081,1.0,0.0,0.7559289336,0.2493393272,62.6300010681,17.6289024353,6.5507102013,0.1428571492,13.0666666031,1.3839972019,7.3024692535,-0.0877894908,0.2969234586,0.3651483655,16.9102878571,0.0,1.7427090406,0.0136491721,5.0399999619,0.6910440326,0.4704259634,20.048576355,-0.073233299,0.0,19.3252010345,0.0240562614
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,-0.0205881763,21.4668483734,5.0,3.2757000923,0.0,493.0400085449,3.0528514385,0.0,0.1178511307,0.0,0.0,120.0,0.0,0.4082483053,1025.5180664063,0.0,1062.3013916016,0.0,0.9449408054,0.3333333433,0.5164590478,0.0,0.1258660406,60.6300010681,32.3282470703,2.4811112881,0.0,12.0,3.0656220913,6.5088758469,-0.0807284787,0.7306869626,1.8171205521,18.4596481323,0.0,1.3609416485,0.0329166315,5.3254437447,0.8106172085,1.5561630726,29.2603111267,-0.0232883599,1.0,30.0654010773,0.1677051038
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,2.0,0.0,0.0,58.0099983215,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,46.7352104187,0.0,32.241859436,0.0,0.0,0.0,0.0,0.0,0.0836360455,20.2299995422,3.7744691372,0.0,0.0,3.0,1.0,2.0,-0.0332380123,0.0,0.0,2.3320920467,0.0,0.0,-0.0085800122,0.0,0.0,0.0,1.3320919275,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,-0.0368702225,12.8069496155,4.0,1.2705339193,0.0,268.0299987793,1.562948823,0.0,0.0,0.0,0.0,61.0,0.0,0.1443375647,388.7581787109,0.0,369.2350463867,0.0,2.9416828156,0.0,0.0,0.0,0.1947237551,3.2400000095,23.7854957581,0.0,0.0,8.0,1.6329932213,5.1428570747,-0.0948336124,0.2236067951,0.0,11.4020309448,0.0,0.2886751294,-0.0846392065,5.0,0.2886751294,0.3162277639,11.2358455658,0.1415281296,0.0,10.8845453262,0.0
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,-0.0069214068,5.6641840935,5.0,1.2087686062,0.0,344.0199890137,1.991563797,0.0,0.1666666716,0.0,0.0,43.0,0.0,0.0,315.9308166504,0.0,309.7435913086,0.0,0.5,0.0,0.75,0.0,0.1950983703,20.3099994659,9.1344566345,1.0,0.0,8.0,2.884499073,3.9375,-0.1199066043,0.2030904889,1.4422495365,7.8306479454,0.0,0.3333333433,0.0476569049,2.8125,0.5,0.5101531744,9.3841133118,-0.0183780789,1.0,8.6641836166,0.0456435457
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,-3.3714204619173e-05,5.6641840935,1.0,1.2819770575,0.0,289.0100097656,2.5926389694,0.0,0.1666666716,0.1020620763,0.0589255653,69.0,0.0,0.4511844516,423.320892334,0.032075014,451.3768005371,0.0185185187,6.0836434364,1.0,0.0,0.0,0.0754704624,20.2299995422,9.7744693756,4.7451028824,0.0,7.1111111641,1.3412307501,3.239669323,-0.0237307958,0.2253244966,1.4142135382,9.3320922852,0.0,1.0404400826,-0.0130141741,2.0,0.5,0.3994404972,11.6641836166,-0.0009560424,0.0,9.6641836166,0.0430331491
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0152375204,8.7127532959,0.0,0.4629100561,0.0,44.0299987793,0.7071067691,0.0,0.0,0.0,0.0,24.0,0.0,0.0,156.4429779053,0.0,131.628326416,0.0,0.5,0.0,0.0,0.0,0.281298548,9.2299995422,21.1999759674,0.0,0.0,5.0,0.0,4.0,-0.2410930246,0.0,0.0,8.5676584244,0.0,0.0,0.1539126784,4.0,0.0,0.0,8.8639717102,-0.0687064454,0.0,5.9034748077,0.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,-0.0368259773,14.1627397537,0.0,2.0351781845,0.0,466.0299987793,4.9350881577,0.0,0.0,0.1853954047,0.1900199205,240.0,0.0,1.6875289679,813.4240112305,0.0598527938,907.7973632813,0.0423489958,11.3306121826,0.9654893875,0.0,0.0,0.1100583524,41.4599990845,16.4944458008,10.1704950333,0.0,11.484375,0.0,5.9149999619,-0.0166268162,0.241202265,0.0,17.0520210266,0.0,2.1425571442,-0.0247409437,3.5,0.612372458,0.3922787607,21.329202652,-0.0076889838,0.0,19.6612949371,0.0
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0510735475,5.0517430305,2.0,0.7792192698,0.0,233.0399932861,1.7474002838,0.0,0.0,0.0,0.0,63.0,0.0,0.1443375647,237.0107574463,0.0,226.8486328125,0.0,2.3811016083,0.0,0.0,1.0,0.1477639079,52.9000015259,10.2689142227,0.0,0.1666666716,8.0,1.0400419235,5.1428570747,-0.0637376532,0.1414213628,0.0,8.5779161453,0.0,0.2886751294,0.0357097611,5.0,0.2886751294,0.1577350199,8.3841133118,-0.0688305199,0.0,7.3286466599,0.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,-0.101844497,13.7676706314,4.0,0.925825417,0.0,290.049987793,2.1868259907,0.0,0.0,0.0,0.0,92.0,0.0,0.3849001825,380.4578857422,0.0,388.2646484375,0.0,0.5,0.25,0.1666666716,1.0,0.3318985105,66.8099975586,14.0433835983,2.3094010353,0.5646216273,11.0,1.4142135382,5.625,-0.0683930963,0.3886751235,1.7888543606,11.9100084305,0.0,1.5050557852,-0.1062701419,6.4000000954,1.0206207037,0.269924283,14.5465745926,0.0788701996,0.0,12.4358568192,0.0
InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,-0.1856994778,149.7460632324,0.0,10.0272760391,1.1547005177,4145.240234375,20.5421104431,0.0,2.3063714504,0.3684996068,0.840221405,2568.0,0.0,10.482011795,4985.0903320313,0.1333066076,5991.9560546875,0.26166448,14.0841579437,22.3068714142,0.0,0.0,1.2663532495,385.9599914551,93.5135040283,38.9521408081,8.2550725937,45.5253982544,0.0,17.40234375,-0.4211253524,2.7256884575,0.0,100.7372055054,0.0,29.8652935028,-0.0104725212,10.3834991455,8.4140863419,4.5172719955,126.6243438721,-0.1844530702,0.0,136.3109741211,0.5022544265
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InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,-0.1125908718,20.5513858795,2.0,2.7421741486,0.0,302.0700073242,4.8585977554,0.2357022613,0.25,0.321975261,0.4358579516,181.0,0.1590206921,1.7495898008,801.8438110352,0.1598563641,928.0419311523,0.1377664357,1.3103706837,2.5250647068,0.0,0.200000003,0.3549950123,,23.531124115,5.6937861443,0.5,10.5155553818,0.0,4.2448978424,-0.1796832085,0.4131689966,0.0,20.7754268646,0.6666666865,3.2330274582,-0.037149284,2.3431952,1.1220084429,0.7652480006,30.7436523438,0.1325075626,0.0,21.5993919373,0.0328403674
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InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0211994592,51.0394058228,0.0,3.2480478287,0.0,289.0400085449,5.5456533432,0.0,0.2480056435,0.1360827684,0.3507329524,226.0,0.0,2.1797955036,1299.1060791016,0.0481125228,1502.2927246094,0.1331652105,4.9384236336,5.8963303566,0.0,0.0,0.1633336991,0.0,46.8510131836,14.944026947,0.0,12.4567470551,0.0,5.1041665077,-0.0406811945,0.8496288657,0.0,24.8069496155,0.0,5.7565021515,-0.0072940192,2.8311111927,1.3209203482,1.4093414545,39.613899231,-0.0555689558,0.0,43.5173721313,0.1153244525
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.2869387567,25.4038944244,4.0,1.6854308844,0.0,718.0599975586,3.6397323608,0.0,0.0,0.0680413842,0.1642664224,166.0,0.0,1.7041826248,820.0318603516,0.0180421956,895.0835571289,0.0365953594,0.0,2.3811016083,0.5952754021,0.0,0.3607830107,,23.5126934052,1.0745699406,0.0,12.071428299,0.8198276758,5.7777776718,-0.3377423584,0.5336657166,3.4672973156,17.6135902405,0.0,2.7310836315,0.3594373465,4.3878116608,1.1051716805,0.4850176275,25.9030170441,-0.3961818218,0.0,21.7315120697,0.0
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-0.2265982926,10.9928302765,0.0,0.8779042959,0.0,374.049987793,2.1105897427,0.0,0.0,0.0,0.0,109.0,0.0,0.2721655369,397.461730957,0.0,398.0481262207,0.0,1.0,0.3333333433,0.5,1.0,0.3595957756,73.1299972534,14.0433835983,2.8284270763,0.814325273,11.0,0.8944271803,5.625,-0.1446981877,0.3352603912,0.9428090453,11.8548192978,0.0,1.1084815264,-0.0191472489,7.9012346268,1.1051716805,0.2272663265,14.988951683,0.0491924658,2.0,10.8821125031,0.0
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.0207771603,60.4200325012,3.0,8.2527065277,0.321975261,2599.0500488281,11.5402040482,0.0721687824,1.7814460993,0.4250237346,1.1166452169,496.0,0.0721687824,5.8114624023,2335.2333984375,0.3382323682,2967.9040527344,0.7720497251,9.1523694992,6.8664355278,0.1666666716,0.0,0.5226667523,94.8300018311,29.8723449707,20.1967220306,1.6427845955,19.3222351074,4.4391918182,6.25,-0.1161965132,2.1662199497,3.9971964359,30.6604595184,0.0,23.1628379822,-0.193211481,2.4860198498,3.1703650951,5.722902298,51.3209190369,0.0700110421,0.0,64.8661346436,1.0276038647
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,-0.0552095547,6.3838353157,2.0,0.5908728242,0.0,169.0399932861,1.5706968307,0.0,0.0,0.0,0.0,54.0,0.0,0.0,232.8346405029,0.0,226.6877746582,0.0,0.0,0.0,0.25,1.0,0.1986141056,49.7400016785,10.2689142227,1.0,0.200000003,8.0,1.0,3.9375,-0.0550663844,0.2857589126,1.1547005177,8.5779161453,0.0,0.6666666865,-0.0354104601,5.0,0.6969234347,0.192995429,9.7162055969,0.0175745916,0.0,7.5500206947,0.0
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,0.0,0.0,0.1490712017,0.0,44.0400009155,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,72.6514968872,0.0,62.7831077576,0.0,0.0,0.0,0.0,0.0,0.1376474202,71.8399963379,7.2689142227,0.0,0.5,5.0,0.0,2.25,-0.0269949753,0.0527046286,0.0,5.4393024445,0.0,0.0,-0.0670321435,4.0,0.4082483053,0.0304290317,5.7986412048,0.0252034143,0.0,3.1069319248,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,-0.0080539472,8.494553566,2.0,1.0364955664,0.0,289.0299987793,2.1266524792,0.0,0.1666666716,0.0,0.0,63.0,0.0,0.0,325.4733886719,0.0,321.6066894531,0.0,1.6509636641,0.0,0.200000003,0.0,0.0521444082,45.8199996948,10.9089260101,2.3811016083,0.5,9.0,2.803965807,4.8395061493,-0.001743435,0.1285548955,0.8164966106,9.2731170654,0.0,0.8047378659,-0.0074406834,3.555555582,0.5,0.2782413065,10.7710237503,-0.0075646467,0.0,10.6607379913,0.0152145158
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,-0.1396607757,29.6532897949,0.0,2.9491922855,0.0,512.0300292969,6.7935199738,0.0,0.4253807962,0.1884117573,0.4216644764,224.0,0.0,3.3381435871,1161.8277587891,0.0674590394,1406.0870361328,0.1145650819,6.630592823,10.4148330688,0.0,0.0,0.2674404681,60.1599998474,18.9089260101,17.8327274323,0.200000003,12.0554018021,0.0,4.5918369293,-0.0457415208,0.4869622588,0.0,19.8303699493,0.0,9.0846309662,-0.0159832351,1.9600000381,1.2179063559,1.0578585863,29.6607379913,-0.0367313884,0.0,33.9891052246,0.1005922332
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,-0.0241726637,5.7776479721,4.0,2.0454456806,0.0,200.0399932861,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,418.8477478027,0.1369306445,436.2698974609,0.0612372421,3.3019273281,0.0,0.0,1.0,0.0928518251,57.9700012207,15.6221981049,0.0,0.0,6.125,0.0,3.1111111641,-0.0431623422,0.1000000015,0.0,12.5853948593,0.0,0.4927992821,-0.0090076579,1.7999999523,0.2041241527,0.1822461784,13.5577774048,0.0120705673,0.0,10.1100187302,0.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,-0.0299397744,23.9931087494,0.0,2.8002884388,0.0,919.0399780273,6.5214934349,0.0,0.3190355897,0.1360827684,0.310875237,264.0,0.0,2.5761926174,1113.4805908203,0.0481125228,1281.2893066406,0.0714758933,5.4696316719,5.2693319321,0.1111111119,0.0,0.4088894129,70.5,20.268913269,15.008058548,0.0,14.4099721909,2.4131774902,6.4378700256,-0.2018861622,0.4511844516,2.7623987198,20.6607379913,0.0,5.2467827797,-0.0849936381,3.3217992783,1.1380711794,0.9453594089,27.9931087494,0.122728847,0.0,31.1000404358,0.0670614913
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,-0.0837858394,24.3769435883,4.0,2.4412147999,0.0,404.0599975586,6.4506602287,0.2140761763,0.3583049774,0.4110544026,0.6712731719,260.0,0.0628882051,2.8988282681,926.6545410156,0.1048371494,1110.2330322266,0.1207518205,6.8664355278,2.5250647068,0.0,0.5773502588,0.4044744968,76.2600021362,20.4033718109,10.1808624268,0.5,12.0554018021,0.0,4.9382715225,-0.2083807439,0.33573246,0.0,21.7682266235,0.6666666865,5.2934441566,-0.0704851002,2.2907230854,1.10549891,0.7242456079,31.511680603,0.1649997532,0.0,28.2619762421,0.0592991859
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,-0.1779097766,30.2314853668,7.0,3.5372452736,0.0,1175.0999755859,8.0076541901,0.2140761763,0.2845177948,0.4857445955,0.5868811607,531.0,0.0712884888,3.0179612637,1122.1420898438,0.1387334168,1290.8873291016,0.1130208224,8.4376621246,1.5503438711,0.0,1.0259855986,0.9094084501,,29.0867671967,8.8096418381,0.5503212214,17.8111991882,0.0,8.3927335739,-0.5108087063,0.5419573188,0.0,29.9548606873,1.4494866133,4.7763981819,-0.1927452385,4.9886622429,1.5147414207,0.9234279394,41.6938323975,0.4755373001,1.0,35.8079338074,0.0205692183
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.4385497868,53.1858177185,1.0,5.3376116753,0.0,1343.0600585938,9.9272708893,0.2926436067,0.5630919337,0.6614602804,1.1645573378,371.0,0.1756066531,6.3301935196,1653.9803466797,0.285692662,2101.3134765625,0.3830124438,2.5272619724,21.3672943115,0.0,0.0,0.823289752,74.2200012207,27.6468143463,16.7302055359,0.25,15.2702331543,0.9088326097,5.5,-0.4327507615,0.832598269,2.4911732674,30.3209190369,1.4474154711,13.8004693985,0.1930244118,2.0828402042,1.7129861116,2.1154060364,47.8661346436,-0.3824588656,2.0,50.6418380737,0.2135272473
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0067678979,24.1393203735,0.0,2.9888892174,0.0,489.0400085449,5.9441432953,0.0,0.4166666567,0.1360827684,0.3507329524,230.0,0.0,2.1859381199,1160.9301757813,0.0481125228,1333.8326416016,0.1063885093,5.4696316719,5.2693319321,0.0,0.0,0.147421211,52.0400009155,32.1454849243,15.008058548,0.0,12.4567470551,0.0,5.1041665077,-0.0306154899,0.6606601477,0.0,21.2358455658,0.0,4.958632946,-0.0716841966,2.8311111927,1.2761423588,1.2950687408,32.4716911316,0.03107352,0.0,37.3562355042,0.1368867159
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.6666666865,0.0,114.0,1.5,0.0,0.0,0.125,0.0,36.0,0.0,0.0,233.8783874512,0.0370370373,233.8783874512,0.0,9.1254653931,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,4.1666665077,0.0,2.2222223282,0.0,0.0,0.0,6.0,0.0,0.0,0.0,1.3333333731,0.0,0.0,6.0,0.0,0.0,3.0,0.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.0271307342,22.04945755,2.0,2.7534279823,0.0,601.049987793,6.4978327751,0.0785674229,0.3938026726,0.3816482425,0.7153869867,197.0,0.0279508494,3.2300627232,1097.794921875,0.1073062196,1326.9553222656,0.1581195742,1.3103706837,6.6319756508,0.1428571492,0.8772053123,0.2924824357,64.9000015259,17.7999401093,6.9885783195,0.0,11.1111106873,1.449037075,4.0329217911,-0.1971859783,0.5443056822,3.5709805489,19.6618518829,0.0,7.598045826,0.0178938657,1.7645429373,1.291742444,1.0962765217,29.9080028534,0.0129314642,0.0,29.8803844452,0.1047723219
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,-0.1033821627,34.7267036438,0.0,2.6997411251,0.0,370.0599975586,6.0794520378,0.0,0.2845177948,0.1513747126,0.2912333608,316.0,0.0,2.3085522652,1047.9674072266,0.0518340394,1191.3002929688,0.0881382301,6.3942670822,3.0813391209,0.0,0.0,0.3158862889,55.0499992371,36.1089019775,13.0106897354,0.5,14.4099721909,0.0,6.4378700256,-0.0732816905,0.5914160013,0.0,24.8407764435,0.3333333433,4.3356409073,-0.0794994906,3.9958376884,1.3951681852,0.9136033058,36.9063415527,0.0107247615,0.0,38.7280426025,0.0509984381
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,-0.1499024779,20.3844223022,2.0,2.5270764828,0.0,259.0799865723,4.8585977554,0.2357022613,0.25,0.321975261,0.4358579516,181.0,0.1224090382,1.7495898008,806.7876586914,0.1232447177,940.1991577148,0.1207386926,1.0,2.5250647068,0.0,0.3651483655,0.360232085,,23.8911132813,3.697726965,0.5,10.5155553818,0.0,4.2448978424,-0.1616430432,0.4878836274,0.0,21.1354160309,0.6666666865,3.2330274582,-0.0940616503,2.3431952,1.1220084429,0.8431464434,33.0233001709,0.2001555264,0.0,24.1836872101,0.050450772
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0268922243,11.4906749725,3.0,0.8811339736,0.0,310.049987793,2.2413403988,0.0,0.1666666716,0.0,0.0,72.0,0.0,0.0,370.5470275879,0.0,377.6416015625,0.0,0.0,0.3333333433,0.5,1.0,0.1577514857,76.75,12.6289024353,1.4142135382,0.25,10.0,1.0,4.760330677,-0.1129284203,0.5289589763,2.0,10.7441015244,0.0,1.6474647522,0.0919866711,4.4800000191,0.9082483053,0.376960665,13.5189418793,-0.0836131647,0.0,12.5744714737,0.0158113874
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,-0.0066061188,38.774936676,0.0,3.1360704899,0.0833333358,709.0399780273,6.6936683655,0.0,0.3800398409,0.1853954047,0.1760310382,284.0,0.0,2.5605390072,1367.1781005859,0.0598527938,1596.1955566406,0.0614234358,13.8074445724,1.7507820129,0.0,0.0,0.2924395502,53.3100013733,29.621679306,13.2383785248,0.0,16.371881485,2.5221614838,7.3198571205,-0.2260793746,0.6168855429,1.043389678,24.1141986847,0.5,8.1259040833,0.1188134849,3.8144044876,1.5099759102,1.2197941542,35.7811508179,-0.020805357,0.0,38.062210083,0.1097080484
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,-0.061469011,8.715927124,3.0,0.8134324551,0.0,252.0399932861,1.9711971283,0.0,0.0,0.0,0.0,70.0,0.0,0.1443375647,305.9503173828,0.0,299.0640563965,0.0,2.9416828156,0.0,0.0,1.0,0.1589869708,52.9000015259,11.2689142227,0.0,0.200000003,9.0,1.590541482,6.125,-0.0607579574,0.1000000015,0.0,9.5779161453,0.0,0.4927992821,-0.0140302442,4.5,0.2041241527,0.1692705303,9.5502986908,0.026309371,1.0,9.7162055969,0.0
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,-0.0023347437,11.6644620895,2.0,2.7246587276,0.0,1390.0300292969,3.4974002838,0.0,0.0,0.0,0.0,277.0,0.0,0.8270151019,673.7233276367,0.0,658.9977416992,0.0,15.1595954895,0.0,0.0833333358,1.0,0.0618683212,32.6699981689,16.4944458008,0.0,0.0,15.0,3.9172749519,12.071428299,-0.0366798937,0.1414213628,0.0,15.2458248138,0.0,0.246399641,0.0339780115,11.9289941788,0.2886751294,0.1577350199,15.0520219803,-0.0256960653,0.0,13.9965543747,0.0
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.5544418097,73.2762451172,1.0,5.0972356796,0.0,1548.0799560547,11.7608594894,0.1964185536,0.6910606027,0.4994850755,1.0242711306,504.0,0.0793816149,7.4166998863,1965.3627929688,0.1602240801,2475.9812011719,0.2512381375,1.324541688,27.5482120514,0.391486764,0.0,1.2215027809,92.6800003052,34.1957511902,14.1603002548,0.25,19.93359375,1.8237832785,7.6018323898,-0.5189629793,0.7943999767,7.7433714867,36.6492881775,2.19917202,17.2503566742,-0.0382516757,2.9259002209,1.9724833965,1.9399319887,56.0842170715,-0.3819512725,1.0,67.1833267212,0.1761801541
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,-0.0009754047,6.1624612808,1.0,1.2138023376,0.0,184.0200042725,2.8134961128,0.0,0.1178511307,0.0833333358,0.1422588974,67.0,0.0,0.4699132144,386.5596618652,0.027777778,416.8336181641,0.0402003787,3.9654064178,1.0,0.0,0.0,0.0488097668,29.4300003052,10.1344566345,4.2982797623,0.0,7.1111111641,1.3731781244,3.239669323,0.0083134715,0.2088872939,1.4142135382,9.7196512222,0.0,1.3047378063,-0.0234117825,1.7041419744,0.402368933,0.3966540098,11.6644620895,-0.0083094956,0.0,11.1627397537,0.0372678004
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,-0.0032601105,3.6644625664,3.0,0.460573554,0.0,183.0299987793,1.1350277662,0.0,0.0,0.0,0.0,47.0,0.0,0.0,183.268737793,0.0,170.1799316406,0.0,0.0,0.0,0.5,0.0,0.098802872,38.6599998474,8.9089260101,1.0,0.0,7.0,1.0,4.1666665077,-0.0633709133,0.4082483053,2.0,7.4390239716,0.5,0.2041241527,0.0365481041,6.0,0.4082483053,0.1666666716,7.2727460861,-0.0186936315,0.0,5.1624612808,0.0
InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,-0.001704326,35.4911079407,0.0,3.7023487091,0.0,619.0300292969,7.777733326,0.0,0.440702945,0.2347080559,0.5564523935,264.0,0.0,4.9366841316,1428.9085693359,0.0865562633,1781.3425292969,0.1717635095,11.3588514328,10.6712808609,0.0,0.0,0.0651353449,45.8199996948,20.9089260101,23.7199459076,0.5,12.7190084457,0.0,4.7768592834,0.0067114029,0.5489863157,0.0,23.2731170654,0.0,10.1799898148,-0.0227158647,1.9192003012,1.3277211189,1.3349584341,34.7710227966,-0.0147821717,0.0,38.8269233704,0.1255593896
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,-0.0874992013,47.6015815735,1.0,4.4161300659,0.0,1249.0600585938,9.1226167679,0.0641500279,0.4595645666,0.3886445463,0.7489117384,476.0,0.0279508494,4.5912151337,1775.1843261719,0.1457994133,2132.3857421875,0.2421270013,7.0296139717,11.2252759933,0.1428571492,0.0,0.592713356,68.5299987793,36.1706161499,21.5080966949,0.6506976485,19.7530860901,3.0236599445,8.3471403122,-0.3103845119,0.8433621526,4.2989172935,31.1107521057,0.4285714328,11.1981191635,0.0682910979,4.1352796555,1.9719737768,1.7351509333,46.7227973938,-0.0012685519,2.0,49.3911361694,0.1543915719
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.17490758,28.9024486542,4.0,2.1935067177,0.25,849.0700073242,4.6333622932,0.0,0.0,0.0680413842,0.1642664224,214.0,0.0,1.9085091352,965.3358154297,0.020833334,1074.7186279297,0.0433563963,0.1428571492,1.5,0.5952754021,0.0,0.4539168775,84.2699966431,25.8726825714,1.6397691965,0.0,14.0625,1.7603279352,6.0743803978,-0.3673274815,1.041733861,2.1341359615,19.7797756195,0.0,3.756947279,0.3459106088,4.8166351318,1.9040302038,0.9065183997,30.2353878021,-0.3414292932,0.0,26.423871994,0.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.0,1.0,0.5692359209,0.0,61.0200004578,1.3938468695,0.2041241527,0.0,0.0,0.0,23.0,0.0416666679,0.0,102.4252090454,0.0,106.7211303711,0.0,1.0,0.0,0.0,0.0,0.2791802585,26.2999992371,6.5489382744,1.4142135382,0.0,3.2000000477,0.0,1.0,-0.1472356319,0.0589255653,0.0,5.9962759018,0.5,0.0,0.050748568,0.4444444478,0.2886751294,0.0833333358,5.4386529922,-0.0431030579,1.0,1.3320919275,0.0
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.0361494124,18.1871910095,3.0,2.6486091614,0.0,602.0399780273,4.7475776672,0.0,0.1360827684,0.1853954047,0.1659636497,164.0,0.0,1.605935216,787.1725463867,0.0893949196,897.375,0.0754867569,9.5358695984,1.0,0.0,1.0,0.1211169213,45.5600013733,15.8544330597,7.3599667549,0.0,10.5155553818,0.0,5.1855955124,-0.0618234314,0.2691617906,0.0,16.5781955719,0.0,3.2853770256,0.0293221511,2.5343999863,0.4694161117,0.6746249795,20.7167625427,-0.0399108082,0.0,20.9936656952,0.0592965446
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.007133245,16.3570995331,3.0,3.0320484638,0.0,718.0399780273,5.4336037636,0.0785674229,0.1916383207,0.3735969365,0.6481041312,166.0,0.0250000004,2.7225456238,878.319519043,0.1526847035,1048.5062255859,0.2042932063,5.4165863991,2.803965807,0.0,1.0,0.229221642,53.7000007629,15.4399518967,8.9062271118,0.0,9.2421875,0.0,3.5387523174,-0.1665994078,0.3731146157,0.0,17.3294811249,0.0,5.3671007156,0.0858691335,1.546875,0.8941739798,0.8338931799,25.5756320953,-0.0481136069,1.0,23.1880264282,0.0624419041
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,-1.14558624773053e-05,2.1661851406,1.0,1.1884614229,0.0,233.0099945068,2.5403363705,0.0,0.1666666716,0.0833333358,0.1666666716,54.0,0.0,0.3333333433,388.4083557129,0.027777778,412.3815307617,0.043815285,3.9654064178,1.0,0.0,0.0,0.0269171391,26.0200004578,8.3599882126,4.2982797623,0.0,6.125,1.3731781244,2.5199999809,-0.0087624667,0.227670908,1.4142135382,8.166185379,0.0,1.1380711794,-0.0041686366,1.4876033068,0.4714045227,0.4295583665,10.3323707581,-0.0005160104,0.0,8.4985561371,0.0481125228
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,0.0,1.0,0.1746204197,0.0,61.0299987793,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,96.9404983521,0.0,84.3220977783,0.0,0.0,0.0,0.0,0.0,0.250195086,63.3199996948,6.9089260101,1.0,0.5,5.0,0.0,2.25,-0.0892193317,0.0645497218,0.0,4.8303689957,0.0,0.0,-0.0849447548,4.0,0.4082483053,0.0372678004,5.6048383713,0.0490665361,1.0,3.1069319248,0.0
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,-0.0866198391,15.4911079407,1.0,2.8734519482,0.125,709.0300292969,3.5054745674,0.0,0.0,0.0883883461,0.125,108.0,0.0,0.8175138831,660.8607177734,0.0883883461,736.6051025391,0.125,9.989575386,0.0,0.0,0.0,0.2222880125,63.3199996948,13.9089260101,2.3374779224,0.5,10.0833330154,0.0,4.296875,-0.1022900715,0.7716565132,0.0,12.8303689957,0.0,3.0922615528,0.0143602388,2.7777776718,1.1153550148,1.353626132,17.6048374176,0.009165368,1.0,16.1627388,0.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,-0.0802550092,11.6014852524,4.0,0.9485569,0.0,351.049987793,2.0790114403,0.0,0.0,0.0,0.0,81.0,0.0,0.2357022613,336.9966125488,0.0,339.507019043,0.0,1.6509636641,0.0,0.0,1.0,0.2408941388,73.1299972534,13.0433835983,1.3103706837,0.5646216273,10.0,0.8772053123,5.7600002289,-0.0702354088,0.2825741768,1.0,10.9100084305,0.0,1.0324087143,-0.0694987029,5.5308642387,0.612372458,0.2509202063,12.2144832611,0.0811028183,0.0,11.2696714401,0.0
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.1871709526,25.2457790375,0.0,2.8204391003,0.0,385.0700073242,5.6591353416,0.0962250456,0.25,0.2874574661,0.3976974487,238.0,0.0684653223,1.9913008213,1036.6585693359,0.1374533474,1202.7543945313,0.1655732542,3.9654064178,2.6726961136,0.0,1.5,0.2928986549,106.3899993896,25.1166439056,5.6193299294,0.25,12.4567470551,0.5345224738,5.5576558113,-0.2662211359,0.5085222721,0.9709835649,22.5822277069,0.0,3.7591574192,0.273478955,3.0297265053,1.0088620186,0.9584981799,33.6116142273,-0.273047626,0.0,29.4144744873,0.065643549
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,2.0,0.3333333433,0.0,88.0100021362,0.5773502588,0.0,0.0,0.0,0.0,13.0,0.0,0.0,86.3492736816,0.0,88.6049194336,0.0,0.0,0.0,0.0,0.0,0.174877882,12.529999733,4.7744688988,1.0,0.0,2.25,0.5,0.4799999893,-0.0811988413,0.1666666716,1.0,4.6641840935,0.0,0.0,-0.0062401006,0.4444444478,0.2886751294,0.0,2.3320920467,0.0,0.0,0.0,0.0
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.060556192,42.8632583618,0.0,3.8574123383,0.0,270.0599975586,7.1852779388,0.0,0.5,0.1666666716,0.5364919305,280.0,0.0,3.561747551,1362.2915039063,0.0520833321,1614.326171875,0.1525680721,1.5326188803,9.5192670822,0.0,0.0,0.523164928,18.4599990845,50.3999519348,12.8930206299,0.0,13.0050001144,0.0,4.8355555534,-0.1479598135,0.8903559446,0.0,29.1353168488,0.0,8.0993385315,-0.2254311591,2.4000000954,1.6094757318,1.9156088829,48.2706336975,-0.0670311674,0.0,65.4706115723,0.2420634925
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,-0.0839555562,10.5462961197,0.0,1.2248384953,0.0,179.0500030518,3.5815472603,0.0,0.3333333433,0.0680413842,0.1753664762,99.0,0.0,0.9780956507,443.0277099609,0.0240562614,492.9996032715,0.0354054645,1.6509636641,1.6509636641,0.0,0.0,0.1810815632,92.0699996948,14.0433835983,5.8538007736,0.814325273,9.0909090042,0.0,3.5999999046,-0.0049813073,0.2596864402,0.0,12.7713947296,0.0,2.7221503258,-0.0401601046,2.2145328522,0.9714044929,0.4244954586,17.767578125,-0.0179319661,0.0,17.2107582092,0.0339391753
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.0634891316,21.717086792,1.0,2.9285049438,0.0,631.0300292969,5.7484269142,0.0785674229,0.2475252748,0.3509164751,0.6916624904,182.0,0.0279508494,3.0674676895,1013.6751098633,0.1214698255,1222.3229980469,0.2036590874,4.2842607498,7.7932705879,0.0,0.0,0.1448693424,,16.0799636841,10.8581981659,0.0,10.1730108261,1.0542114973,3.785599947,-0.0634071454,0.5206701756,2.4494898319,17.8309268951,0.0,6.7641639709,0.0006039949,1.645714283,1.1049046516,1.0777152777,26.6894702911,-0.0574085936,1.0,25.3294811249,0.0983733982
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0013738199,8.6719408035,4.0,0.9423072934,0.0,305.0299987793,1.562948823,0.0,0.0,0.0,0.0,61.0,0.0,0.1443375647,408.5389404297,0.0,389.8780517578,0.0,0.25,0.0,0.1666666716,0.0,0.1468026787,63.1899986267,14.8477287292,1.0,0.0,8.0,1.7888543606,5.1428570747,-0.1154682338,0.150000006,0.6666666865,9.334526062,0.0,0.2886751294,0.0761703253,5.0,0.2886751294,0.2121320367,11.9192867279,-0.0414497964,0.0,9.6719408035,0.0
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,-0.1188640147,47.0218544006,0.0,2.4083600044,0.0,385.049987793,4.9530897141,0.0,0.2323078066,0.0833333358,0.1070380881,236.0,0.0,1.4365941286,940.7757568359,0.027777778,1042.3414306641,0.0252291188,3.8385195732,3.7115125656,0.0,0.0,0.5166178942,63.5999984741,62.3559684753,10.4897899628,0.814325273,14.0625,1.2208983898,6.6666665077,-0.2178463191,0.5385837555,0.9626571536,23.3131351471,0.3815714121,3.6480360031,-0.0065289247,4.4236111641,1.2071914673,0.9326856732,35.0723724365,0.0049086618,1.0,42.4919700623,0.0748741031
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,10.0200004578,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,91.8749542236,0.0,64.7898406982,0.0,0.0,0.0,0.0,0.0,0.1045923531,0.0,18.4255065918,0.0,0.0,3.0,0.0,2.0,-0.0697282329,0.0,0.0,5.9034748077,0.0,0.0,0.0174320582,0.0,0.0,0.0,8.7127532959,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.0004149812,2.3323705196,0.0,0.9960113168,0.0,200.0200042725,2.5403363705,0.0,0.1666666716,0.0833333358,0.1666666716,54.0,0.0,0.3333333433,377.2962036133,0.027777778,401.4637451172,0.032075014,3.9654064178,1.0,0.0,0.0,0.0592666864,52.0400009155,8.7199764252,4.2982797623,0.0,6.125,0.0,2.5199999809,-0.0122258915,0.1666666716,0.0,8.3323707581,0.0,1.1380711794,-0.0292183608,1.4876033068,0.4714045227,0.2886751294,10.6647405624,0.0122258915,0.0,9.024728775,0.027777778
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,-0.0023347437,10.6644620895,2.0,2.4746587276,0.0,1187.0300292969,3.2474002838,0.0,0.0,0.0,0.0,237.0,0.0,0.7386267781,615.3502807617,0.0,600.62890625,0.0,13.1851243973,0.0,0.0909090936,1.0,0.0618683212,32.6699981689,15.4944448471,0.0,0.0,14.0,3.8191392422,11.0769233704,-0.0366798937,0.1414213628,0.0,14.2458248138,0.0,0.246399641,0.0339780115,11.0,0.2886751294,0.1577350199,14.0520219803,-0.0256960653,0.0,12.9965543747,0.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0024790815,41.9066085815,2.0,2.7813177109,0.0,397.0599975586,3.9123826027,0.0,0.3832766414,0.0,0.0,114.0,0.0,0.2682459652,681.1306152344,0.0,706.5947875977,0.0,0.200000003,3.9654064178,0.0,0.0,0.4430367947,80.9199981689,101.6140594482,3.6144080162,1.6688178778,12.0,0.0,5.6122450829,-0.0266477242,0.3829511106,0.0,23.6337184906,0.0,3.1695423126,-0.2430611849,3.515625,0.8563047051,1.0050933361,27.9620876312,0.0010676476,0.0,47.3452606201,0.0766553283
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,2.0,0.6428571343,0.0,37.0200004578,0.5,0.0,0.0,0.0,0.0,14.0,0.0,0.0,144.7023773193,0.0,115.7547454834,0.0,1.0,0.0,0.0,0.0,0.0995760635,0.0,19.4255065918,0.0,0.0,4.0,0.0,3.0,-0.0248940159,0.0,0.0,6.9034748077,0.0,0.0,-0.0497880317,4.0,0.0,0.0,5.9034748077,0.0248940159,0.0,8.7127532959,0.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0205029882,19.6369514465,2.0,3.3780827522,0.0,70.0299987793,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,433.1496276855,0.0,403.6344909668,0.0,0.5,0.0,0.0,0.0,0.1166672334,0.0,100.2289352417,2.0,0.0,6.0,0.0,3.2000000477,-0.0204532295,0.5669466853,0.0,18.2570877075,0.0,0.0,-0.0550944582,3.0,0.2886751294,1.7563183308,23.9097633362,-0.0032889203,0.0,73.499458313,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,-0.1123151183,13.5190038681,0.0,1.4241033792,0.0,268.049987793,3.8547070026,0.0,0.2845177948,0.0680413842,0.1554376185,122.0,0.0,1.1108185053,509.0458679199,0.0240562614,566.9005737305,0.0344681032,1.6509636641,1.6509636641,0.0,0.0,0.2727811337,81.0699996948,15.0433835983,5.8538007736,0.5,10.0833330154,0.825481832,4.296875,-0.0849080533,0.254062295,0.9654893875,14.1034860611,0.3333333433,2.7817687988,-0.0367883742,2.493074894,0.9023689032,0.4689796865,18.767578125,0.0276313797,0.0,19.2107582092,0.0320644565
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,-0.0041442439,23.8272018433,2.0,3.6600444317,0.1666666716,954.049987793,7.6432242393,0.0680413842,0.836019218,0.4517239034,0.8414812088,318.0,0.0279508494,3.2930092812,1299.4935302734,0.1497328281,1559.3751220703,0.2171318382,3.7691690922,4.842040062,0.5,0.0,0.2729824483,77.5400009155,21.6289024353,11.6942844391,0.1000000015,13.9591836929,2.0879490376,5.080078125,-0.1089703515,1.1698194742,3.4038026333,22.6889133453,0.0,8.8150587082,0.0056139356,2.4921579361,2.0213339329,2.0155613422,35.1005973816,-0.0080112731,2.0,35.7095947266,0.289323777
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,4.0300002098,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,347.3853149414,0.0,296.0561523438,0.0,0.0,0.0,0.0,0.0,0.0976382568,0.0,133.7742767334,0.0,0.0,4.0,0.0,1.3333333731,-0.0732286945,4.3735890388,0.0,19.958026886,0.0,0.0,0.0244095642,,0.5773502588,0.0,132.7742767334,0.0,0.0,0.0,0.0
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0344540998,1.0,0.0,0.9954339862,0.25,183.0399932861,1.9142135382,0.0,0.0,0.0,0.0,34.0,0.0,0.0,111.3355560303,0.0,106.8163299561,0.0,0.0,0.0,0.908560276,0.0,0.4235589206,45.3400001526,14.9738206863,0.0,0.0,7.0,0.0,2.34375,-0.3365569413,0.381244421,0.0,15.5487785339,1.0,0.0,0.2428750694,2.6666667461,1.2071068287,0.5387701392,14.4773626328,-0.1525516808,0.0,7.3283677101,0.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.2872263193,33.3348693848,6.0,2.8819394112,0.1443375647,659.0700073242,4.2746567726,0.0,0.2762929201,0.0721687824,0.1742308587,162.0,0.0,1.228880167,641.5510864258,0.0433229357,689.7670898438,0.0699819252,6.7755832672,0.0,0.0,0.5,0.4771089852,51.3800010681,37.344833374,0.0,0.0,12.071428299,0.0,5.7777776718,-0.3970719278,0.37856552,0.0,27.6194343567,0.5,4.0737771988,0.3448421955,3.2727272511,0.9469234347,0.8982876539,32.3978004456,-0.1142477989,0.0,31.7766342163,0.0862803981
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0847859234,89.3111724854,0.0,6.5022182465,0.8660253882,1514.1500244141,12.6238021851,0.0,1.5820347071,0.2522912025,0.5275372863,832.0,0.0,6.6162452698,3114.677734375,0.0907095671,3744.0493164063,0.179004252,9.741686821,12.8613319397,0.0,0.0,0.8043079972,229.7100067139,61.8479270935,25.0843715668,6.3141756058,28.0193901062,0.0,10.2849998474,-0.3071333468,1.7593774796,0.0,67.0414047241,0.0,18.2748794556,0.0040351944,6.027700901,5.548230648,3.001044035,81.6390533447,-0.1400125325,0.0,87.1020507813,0.3649255931
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,-0.4951970279,37.8250007629,6.0,1.8172310591,0.1767766923,443.0799865723,3.4016504288,0.0,0.0,0.0,0.0,153.0,0.0,0.7178300619,473.2319946289,0.0,463.3093261719,0.0,4.1731214523,0.0,0.0,0.0,0.7269182205,54.5699996948,45.8865509033,0.0,0.0,14.0,0.0,8.3199996948,-0.6004967093,0.1826655418,0.0,29.5924949646,1.5,2.1856601238,0.4202458858,7.0399999619,0.9267767072,0.2906191051,31.2348213196,-0.0550851002,0.0,31.5213031769,0.0
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,-0.1260315627,56.5798225403,3.0,5.3023819923,0.0680413842,1473.0899658203,10.0579414368,0.2069302648,0.983764112,1.087187767,2.2733900547,356.0,0.1439050585,5.9466032982,1848.3894042969,0.5832784176,2383.8544921875,0.9804041982,0.25,16.2191200256,0.1428571492,0.3333333433,0.8500037789,147.8800048828,29.312297821,6.8923616409,0.4585660696,17.41563797,0.8545740247,5.75,-0.4523516595,1.1032346487,5.1351475716,30.4879398346,1.3155605793,18.1537322998,0.0671673864,2.1980969906,2.3702692986,2.7535743713,47.2551765442,0.0280036498,0.0,57.1653404236,0.3529262841
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,-0.042863775,158.1813659668,0.0,10.2356443405,1.1547005177,4263.259765625,21.4594135284,0.0,2.5420737267,0.3379157186,0.937020421,2634.0,0.0,10.9210119247,5111.9252929688,0.1258635819,6165.7290039063,0.2757380307,9.3652629852,0.0,0.0,0.0,1.4375133514,426.4200134277,97.0624465942,37.7282447815,10.7971191406,47.4784584045,0.0,17.8752002716,-0.4494053423,2.8324587345,0.0,103.4013900757,0.0,32.1558609009,-0.1060537994,10.52734375,8.8105764389,4.7367959023,131.9527130127,-0.1964265555,0.0,144.7462768555,0.5395222306
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,-0.0166862477,24.9971122742,0.0,3.3447551727,0.0,1384.0300292969,7.005751133,0.0,0.5257834196,0.1666666716,0.1924500912,377.0,0.0,2.6602180004,1349.1912841797,0.055555556,1531.7908935547,0.0526229776,8.6919021606,3.3416252136,0.908560276,0.0,0.2187301368,30.3299999237,21.0799636841,15.6241292953,0.0,16.371881485,5.9023036957,7.3198571205,-0.1278570443,0.8254514337,3.770336628,22.1632976532,0.0,4.850353241,0.0145726409,4.25,1.5257834196,1.4901270866,29.9971122742,0.0091959042,0.0,31.3294811249,0.1907378584
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-0.0004039325,1.3320919275,2.0,0.6823779345,0.0,166.0200042725,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,184.6554260254,0.0,168.2994689941,0.0,0.0,0.0,0.3333333433,0.0,0.0238622297,32.5900001526,7.1344571114,1.0,0.0,6.0,1.4142135382,3.2000000477,0.0060373195,0.1581138819,1.4142135382,5.7196512222,0.0,0.0,-0.0113967173,3.0,0.2886751294,0.2288245559,5.6644625664,-0.0061677848,0.0,4.8303689957,0.0
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,-0.0011585662,20.6607379913,0.0,2.9880821705,0.0,489.0299987793,6.1479110718,0.0785674229,0.3583049774,0.3735969365,0.6193464398,220.0,0.0441941731,3.0749483109,1014.5544433594,0.1538961083,1227.7189941406,0.2186677903,9.7283735275,5.1459298134,0.0,0.0,0.0652766824,45.8199996948,17.9089260101,17.1613941193,0.5,11.1111106873,0.0,4.3491125107,0.0070146895,0.4602651,0.0,19.2731170654,0.0,5.8125967979,-0.0229604747,1.9660494328,1.10549891,1.0403548479,27.7710227966,-0.0154758831,0.0,26.6607379913,0.0921814963
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0193949156,7.8306479454,1.0,1.3852037191,0.0,351.0199890137,3.1335258484,0.0,0.1178511307,0.0680413842,0.1841952801,84.0,0.0,0.8300665021,493.0433349609,0.0240562614,535.8583984375,0.0477660783,1.6509636641,1.6509636641,0.1666666716,0.0,0.2044445127,35.25,11.1344566345,5.8538007736,0.0,8.1000003815,2.080083847,3.4082839489,-0.1009475961,0.3089255691,2.249576807,10.8303689957,0.0,2.0683813095,-0.0425875671,1.9911111593,0.6910440326,0.4643459022,13.9965543747,0.0604378656,0.0,13.5500202179,0.0196418557
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,-0.0497260652,13.1624612808,3.0,1.4386278391,0.0,520.0300292969,3.4679877758,0.0,0.0,0.0833333358,0.1178511307,171.0,0.0,1.1026867628,611.9569702148,0.027777778,656.8330688477,0.0237628296,4.2514147758,0.9654893875,0.1111111119,0.0,0.3116502166,41.8199996948,14.9089260101,6.7440257072,0.0,11.0769233704,2.4506371021,5.671875,-0.1619544476,0.2425769866,1.6188703775,14.3286466599,0.1428571492,1.8121938705,0.0100350883,4.1522493362,0.8164966106,0.3000140488,18.3803901672,-0.0081020258,1.0,15.3286466599,0.0
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InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.1059681922,14.7083244324,4.0,0.9407625794,0.0,331.0599975586,2.7325980663,0.0,0.1178511307,0.0,0.0,103.0,0.0,0.2845177948,377.9402770996,0.0,384.4031677246,0.0,1.1052094698,0.0,0.0,1.4142135382,0.3051886261,85.4899978638,14.4033708572,1.3103706837,0.6463304162,11.0,0.9654893875,6.6942148209,-0.1880270541,0.1154320389,0.3333333433,12.2423791885,0.0,1.3838834763,0.1124965847,4.4444446564,0.402368933,0.2253586203,14.0172195435,-0.0670111775,0.0,15.293844223,0.0141421352
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,-0.1804349422,48.5167007446,7.0,4.6474838257,0.0,1249.0899658203,8.7458820343,0.1178511307,0.4416383207,0.274971664,0.5213470459,454.0,0.1020620763,4.5272154808,1819.8863525391,0.1369523555,2170.0224609375,0.1583185345,10.7901973724,6.0725932121,0.0,1.0636591911,0.4949989617,143.5399932861,35.6655807495,16.6691360474,0.801725924,19.7530860901,0.0,9.2739229202,-0.2345542759,0.7206802964,0.0,33.4401702881,0.0,8.2511348724,-0.0820998996,4.6463999748,1.4388321638,1.5881097317,48.4412994385,0.2029709369,0.0,52.4374351501,0.1197753102
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,-0.0235959888,25.6607379913,0.0,3.2917823792,0.0,1301.0300292969,7.005751133,0.0,0.5257834196,0.1666666716,0.1924500912,377.0,0.0,2.6602180004,1285.783203125,0.055555556,1458.6208496094,0.0526229776,8.6919021606,3.3416252136,0.908560276,0.0,0.3053754568,23.5499992371,21.4944458008,15.6241292953,0.0,16.371881485,5.9023036957,7.3198571205,-0.1490215957,0.8139824867,3.770336628,22.329202652,0.0,4.850353241,-0.0006861303,4.25,1.5257834196,1.4483487606,30.3289241791,0.0105936294,0.0,31.9931087494,0.1830918938
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,-0.1309249103,62.6620368958,1.0,4.770172596,0.0,1548.0799560547,9.9665355682,0.0,0.6257625222,0.2029785514,0.4226050675,634.0,0.0,4.2732114792,1849.8659667969,0.0709505454,2181.7900390625,0.1321789026,7.5063047409,16.7636432648,0.0,0.0,0.7555111647,116.4199981689,40.7195549011,17.8811626434,1.8707156181,22.6800003052,0.9152565002,9.8712816238,-0.3224759102,0.9627984166,2.3000464439,34.6087532043,0.9572486281,12.3901224136,0.045283433,5.3890304565,2.2756328583,1.7903276682,52.4932632446,-0.0741009042,3.0,59.1099891663,0.1515907943
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,2.0,0.8273502588,0.0,149.0099945068,1.25,0.1767766923,0.0,0.0,0.0,20.0,0.1020620763,0.0,150.7987365723,0.0,150.4941253662,0.0,4.2426404953,0.0,0.0,0.0,0.1680220217,9.2299995422,5.7744688988,0.0,0.0,3.2000000477,0.0,1.4400000572,-0.0895852074,0.0,0.0,5.6641840935,0.0,0.0,0.0055741915,0.6399999857,0.0,0.0,5.6641840935,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0298122633,4.1179227829,0.0,1.1219813824,0.0,140.0200042725,2.3045303822,0.0,0.0,0.0833333358,0.1666666716,58.0,0.0,0.3333333433,411.3764648438,0.027777778,436.046875,0.0475345477,3.3019273281,0.3333333433,0.0,0.0,0.067200914,26.0200004578,16.0727424622,5.6568541527,0.0,6.125,0.0,2.5199999809,-0.0198609494,0.2852072716,0.0,10.1179227829,0.0,1.1380711794,-0.0033725451,1.7999999523,0.5773502588,0.3293290138,14.2358455658,-0.0022152683,0.0,11.2358455658,0.0
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0709193647,21.0993919373,5.0,2.4844107628,0.3535533845,1172.0400390625,5.0818305016,0.0,0.2357022613,0.0680413842,0.1554376185,238.0,0.0,1.7186175585,964.8241577148,0.0240562614,1071.4760742188,0.0416575223,3.6193993092,2.9416828156,1.5,0.0,0.3083496988,72.7200012207,19.6833953857,10.3251247406,0.5723571181,15.0588235855,2.6288688183,6.25,-0.0953212976,1.60412395,2.0743246078,18.3286457062,0.0,4.1804389954,-0.0669425428,5.0176000595,2.3653979301,1.2175483704,26.3252010345,0.0106438305,0.0,25.0442943573,0.0567813441
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.0362180881,16.2432613373,1.0,2.5232520103,0.0,784.049987793,5.2795991898,0.0,0.1178511307,0.1701034606,0.2563640773,261.0,0.0,1.7811859846,899.2380981445,0.0737416819,1001.5067749023,0.0778678805,6.932975769,2.1822471619,0.0,0.0,0.2248499244,,17.7999401093,7.8975791931,0.0,12.4567470551,0.0,6.0743803978,-0.0559251755,0.3645582497,0.0,18.3570995331,0.0,2.952256918,-0.0752060935,3.7692308426,0.8951681852,0.6273564696,24.3818283081,-0.0189881194,1.0,22.7141990662,0.0304290317
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InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0461367108,4.8810300827,2.0,0.8379368186,0.0,88.0500030518,2.5634961128,0.1178511307,0.1178511307,0.2011844665,0.1666666716,51.0,0.0456435457,0.25,216.9924621582,0.0390463136,236.928314209,0.0166666675,1.0,0.0,0.0,1.0,0.3463466167,58.9700012207,11.0433835983,1.0,0.25,6.125,0.0,2.5199999809,-0.2556230724,0.1079784781,0.0,10.2421007156,0.7071067691,0.7357022762,0.1929910034,1.25,0.402368933,0.2059738338,13.2655143738,-0.1566779613,0.0,9.6014852524,0.0117851133
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0735425204,17.6776180267,2.0,0.9892727137,0.0,268.0799865723,2.8317706585,0.0,0.1178511307,0.0,0.0,116.0,0.0,0.396574229,402.6408996582,0.0,417.6531066895,0.0,1.0,0.0,0.0,2.3784141541,0.1537682265,114.3700027466,16.1233482361,0.8164966106,0.7211247683,12.0,1.4142135382,6.5088758469,-0.0882842466,0.1638801843,0.25,14.0451154709,0.0,1.8360487223,0.0963400677,5.3254437447,0.8106172085,0.2577405572,17.1795730591,-0.1359090507,0.0,16.4330615997,0.0176776703
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,1.3818781376,44.1249275208,0.0,2.4727921486,0.0,1101.1199951172,6.9627609253,0.0,0.25,0.0680413842,0.1178511307,267.0,0.0,2.7578995228,1080.9787597656,0.0111803403,1235.0611572266,0.0149999997,3.1143274307,1.5,0.0,3.5716524124,0.9799249768,169.7700042725,27.8067417145,5.6696448326,2.153809309,19.047618866,0.0,9.9039783478,-0.9413927197,0.4695742726,0.0,25.4853305817,0.0,5.2479109764,1.1719177961,5.0,1.0,0.9239007235,33.5606880188,-1.4226555824,0.0,40.4749946594,0.06708204
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,-0.0013790773,48.7376441956,6.0,4.8997769356,0.0,1752.0799560547,7.7678642273,0.0,0.2323078066,0.1360827684,0.3484617174,531.0,0.0,2.9630801678,1750.4281005859,0.0535190441,1975.638671875,0.1415390074,4.022046566,6.0696387291,0.3333333433,0.0,0.5296489596,114.5400009155,40.8293952942,11.498506546,0.200000003,20.3136005402,2.4551637173,10.2222223282,-0.3038492501,0.8918866515,3.8293874264,32.2849731445,0.0,5.8220682144,0.0705132261,6.6824455261,1.5804176331,1.623672843,46.3916473389,-0.0825105086,2.0,47.460319519,0.104443647
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InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,1.0,0.0,0.0,30.0100002289,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,39.1578178406,0.0,26.5063018799,0.0,0.0,0.0,0.0,0.0,0.1334899366,17.0699996948,3.7744691372,0.0,0.0,3.0,1.0,2.0,-0.043237146,0.0,0.0,2.3320920467,0.0,0.0,-0.0235078223,0.0,0.0,0.0,1.3320919275,0.0,1.0,0.0,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,-0.0525126047,4.2176499367,4.0,1.1029471159,0.0,200.0399932861,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,262.8767700195,0.0456435457,277.3349609375,0.0204124153,3.3019273281,0.0,0.0,1.0,0.2465147227,41.9000015259,10.2689142227,0.0,0.0,6.125,0.0,3.1111111641,-0.1146987528,0.1000000015,0.0,9.9100084305,0.200000003,0.4927992821,-0.0674794391,1.7999999523,0.2041241527,0.1822461784,10.882390976,0.0658413768,0.0,8.5500202179,0.0
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,0.0,10.0200004578,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,44.1005363464,0.0,30.7144584656,0.0,0.0,0.0,0.0,0.0,0.1615350246,0.0,12.2147979736,0.0,0.0,3.0,0.0,2.0,-0.1050481945,0.0,0.0,4.5335226059,0.0,0.0,0.0242806822,0.0,0.0,0.0,4.6690144539,0.0,0.0,0.0,0.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.0136766033,11.6604595184,0.0,1.4178307056,0.0,285.0400085449,3.8590447903,0.0,0.1666666716,0.0680413842,0.1841952801,157.0,0.0,1.142218709,593.8272705078,0.0240562614,652.1868286133,0.0354054645,4.5565538406,2.1025788784,0.0,0.0,0.3647789657,77.7600021362,16.0978755951,9.3907413483,1.1634025574,11.0769233704,0.0,5.0242214203,-0.1422719508,0.278029114,0.0,14.328368187,0.0,2.5142259598,-0.0722370446,3.7037036419,1.0837769508,0.3914659619,19.7670211792,0.0472131819,1.0,17.7670211792,0.0166666675
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,-0.0948633179,24.0400447845,2.0,1.7957961559,0.0,689.0599975586,5.1305398941,0.0,0.25,0.0833333358,0.1178511307,234.0,0.0,1.6194698811,776.5417480469,0.027777778,854.2482910156,0.0226804614,3.9654064178,2.5250647068,0.5952754021,1.0,0.5020840168,68.1999969482,20.8178520203,5.9114756584,0.25,15.0588235855,2.2792491913,7.4380164146,-0.3279630244,0.4908211827,3.6787137985,19.9062843323,0.9778460264,3.75760746,0.1214778125,5.0176000595,1.2129861116,0.5605727434,26.7597885132,-0.0245032404,0.0,27.0364131927,0.0305555556
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0346191861,1.0,0.0,1.0540925264,0.0,91.0400009155,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,59.8969154358,0.0,51.3635177612,0.0,0.0,0.0,0.25,0.0,0.4659658968,35.5299987793,13.9738206863,0.0,0.0,6.0,0.0,3.2000000477,-0.4458450377,0.1075828671,0.0,12.9699382782,1.0,0.0,0.3714645207,3.0,0.2886751294,0.2151657343,10.481086731,-0.1932215989,0.0,5.3283677101,0.0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.0495181568,81.5191421509,5.0,9.6403522491,0.2788387537,4192.0600585938,13.5930318832,0.1422588974,1.5991965532,0.6059190631,1.6037037373,762.0,0.0867033452,8.1733846664,2860.1235351563,0.3842563629,3650.8449707031,0.9261569977,10.9696893692,10.2642030716,0.3605623841,0.0,0.7682881355,,36.646812439,25.132900238,0.8586394191,23.728395462,6.2775402069,8.2936983109,-0.299510479,2.2562417984,5.5061936378,38.6567344666,1.4822566509,28.1064052582,-0.1488660723,3.2222223282,3.2968349457,5.9540252686,63.4237556458,0.0683135539,0.0,78.5265960693,1.0007822514
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,-0.0087859556,1.3320919275,1.0,0.2710175216,0.0,80.0100021362,0.7071067691,0.0,0.0,0.0,0.0,24.0,0.0,0.0,131.0917053223,0.0,110.6557998657,0.0,2.3811016083,0.0,0.0,0.0,0.1385947466,17.0699996948,5.7744688988,0.0,0.0,5.0,1.6509636641,4.0,-0.0584019609,0.0,0.0,4.3320918083,0.0,0.0,-0.0156823099,4.0,0.0,0.0,3.3320920467,0.0135728493,1.0,2.3320920467,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,-0.0017517796,10.1587371826,1.0,1.3121504784,0.0,199.0299987793,3.034129858,0.0,0.2323078066,0.0833333358,0.1314458549,76.0,0.0,0.5656411648,416.3656311035,0.027777778,455.8635253906,0.0402003787,3.9654064178,1.0,0.0,0.0,0.0651360825,45.8199996948,11.9089260101,4.2982797623,0.5,8.1000003815,1.3731781244,3.4082839489,0.0067154868,0.2461550832,1.4142135382,11.2731170654,0.0,2.1337063313,-0.022695167,1.9911111593,0.7051183581,0.4631568193,14.7710237503,-0.0147978775,0.0,13.8269233704,0.0480260849
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,0.0,1.0,0.5600312352,0.0,19.0400009155,1.3333333731,0.0,0.3333333433,0.0,0.0,24.0,0.0,0.0,210.1624603271,0.0,200.0227966309,0.0,0.0,1.0,0.0,0.0,0.3329547346,37.2999992371,22.974445343,0.0,0.5,6.0,0.0,2.2222223282,-0.1097811535,0.4238583744,0.0,9.5676584244,0.0,0.0,-0.1574406773,3.0,0.6666666865,0.4370307326,19.0548820496,0.1007444635,1.0,15.7279424667,0.0677630901
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,-0.1291757971,24.6576347351,3.0,2.847889185,0.2041241527,689.0700073242,5.3359880447,0.0,0.3484617174,0.0833333358,0.125,278.0,0.0,1.8101714849,1035.4173583984,0.027777778,1144.435546875,0.0518641658,5.0340509415,0.3333333433,0.1000000015,1.0,0.3406746387,84.4199981689,26.9456043243,5.6706829071,0.6506976485,15.0588235855,2.8028278351,6.8052930832,-0.202354148,0.7283831835,1.043389678,27.9169006348,1.1052094698,3.5672926903,0.0962150171,5.0176000595,1.7721647024,1.0882804394,32.7131538391,-0.0052047749,0.0,31.0499267578,0.0722591653
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,-0.0050397594,3.8303692341,2.0,1.4479255676,0.0,268.0299987793,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,311.3245544434,0.079056941,327.3084106445,0.0353553407,6.0836434364,0.0,0.0,1.0,0.0583950058,32.6699981689,9.4944448471,0.0,0.0,6.125,0.0,3.1111111641,-0.0322024785,0.1000000015,0.0,9.2458248138,0.0,0.4927992821,0.0296408515,1.7999999523,0.2041241527,0.1822461784,10.2182073593,-0.0211913623,0.0,8.1627397537,0.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.2096194923,22.2126979828,4.0,2.0644891262,0.0,302.0799865723,4.0417742729,0.1178511307,0.1666666716,0.1513747126,0.2323078066,190.0,0.079056941,1.2557200193,745.8540649414,0.0748838112,829.3026123047,0.0663094148,0.1666666716,1.1905508041,0.0,0.7211247683,0.375253737,131.5700073242,23.8911132813,2.2255091667,0.6506976485,12.071428299,0.7559289336,5.7777776718,-0.2565156817,0.3823123276,0.6359038949,19.9418907166,0.0,2.2990016937,0.19376643,3.9600000381,0.9927992821,0.6223701239,29.7742938995,-0.2386120856,0.0,24.4680519104,0.0263523143
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,-0.1825183034,47.529006958,0.0,3.4478490353,0.0,776.0599975586,8.1003417969,0.0,0.644943893,0.1481481493,0.5101297498,250.0,0.0,3.7765538692,1508.5711669922,0.0572916679,1856.923828125,0.1337869465,1.7261087894,20.435426712,0.0,0.0,0.3651044965,138.2200012207,22.9888896942,12.8353767395,0.200000003,14.9173555374,0.0,5.3252596855,-0.0350829363,0.6853954196,0.0,23.3289241791,0.0,14.391412735,0.0194169376,2.2032001019,1.772153616,1.4956448078,36.6578483582,-0.1845829338,0.0,45.6509590149,0.1656143665
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0062077288,10.9971113205,0.0,1.8987532854,0.0,547.0200195313,4.4326529503,0.0,0.0,0.2041241527,0.1443375647,212.0,0.0,1.2844570875,777.1146240234,0.0641500279,848.1193847656,0.032075014,12.7378730774,0.3333333433,0.0,0.0,0.053954564,24.0599994659,14.7199764252,7.1629304886,0.0,10.5155553818,0.0,5.7777776718,0.000488764,0.1666666716,0.0,15.6923589706,0.0,1.3374298811,-0.0334424786,3.5918366909,0.4082483053,0.2757834196,18.9971122742,-0.0025246684,0.0,16.3294811249,0.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.0059406422,3.3320920467,2.0,0.4532631338,0.0,154.0200042725,1.4783978462,0.0,0.0,0.0,0.0,45.0,0.0,0.0,200.1706085205,0.0,184.1418762207,0.0,0.3333333433,0.0,0.200000003,0.0,0.2728767395,26.2999992371,8.5489377975,1.4142135382,0.0,7.0,2.0,4.1666665077,-0.1839736402,0.0481125228,0.8164966106,6.9962759018,0.5,0.2041241527,0.0750105679,3.8399999142,0.2886751294,0.0680413842,7.7707448006,-0.0217447989,2.0,5.9962759018,0.0
InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,-0.0037660871,17.8303699493,1.0,2.2653298378,0.0,660.0200195313,5.0126461983,0.0,0.0833333358,0.1853954047,0.1659636497,255.0,0.0,1.8276400566,945.5314941406,0.0598527938,1061.5749511719,0.0423489958,12.7816572189,2.0041451454,0.0,0.0,0.147502929,32.5900001526,17.1344566345,12.6058540344,0.0,12.4567470551,1.3844366074,6.0743803978,-0.0847602859,0.3412022591,1.1938983202,17.6644630432,0.0,2.9887518883,0.0165704843,3.7692308426,0.9457057714,0.5582342744,23.3841133118,-0.0014303513,1.0,20.6644630432,0.027777778
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.291282177,36.286605835,6.0,2.870675087,0.1443375647,659.0700073242,4.255654335,0.0,0.2762929201,0.0883883461,0.1394193769,149.0,0.0,1.1200997829,652.7467041016,0.048436515,702.0642700195,0.0414355919,6.7755832672,0.0,0.0,0.5,0.4757969081,51.3800010681,37.344833374,0.0,0.0,12.071428299,0.0,5.7777776718,-0.3997104168,0.37856552,0.0,27.6194343567,0.5,4.1093344688,0.3467502594,3.2727272511,0.9469234347,0.8982876539,32.3978004456,-0.0893036947,0.0,31.7766342163,0.0862803981
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,-1.2608356476,91.8885192871,4.0,8.6116018295,0.0,9214.16015625,13.6391639709,0.0,0.7333019972,0.0,0.0,1620.0,0.0,4.3334169388,2751.7419433594,0.0,3028.3022460938,0.0,14.2584552765,18.2536315918,0.6015173197,0.0,1.5874223709,288.5100097656,61.9770240784,35.7020988464,7.8836121559,50.0,7.7853565216,27.5625,-0.6847774386,1.8962630033,8.4389162064,54.8117485046,3.9277005196,12.2703666687,0.2175321877,24.1229667664,4.3673596382,2.8680875301,76.2852096558,0.1760668904,6.0,78.124786377,0.1917987019
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,0.0,0.0,,,80.0299987793,,,,,,19.0,,,,,,,0.0,0.0,0.3333333433,1.0,0.1258669645,41.1100006104,6.4944453239,0.0,0.0,5.0,0.0,2.25,-0.0210136231,,0.0,5.245824337,0.0,,-0.0511213057,4.0,,,5.2179284096,0.0092014419,0.0,2.3320920467,
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,-0.1322083622,32.5471611023,2.0,3.8629517555,0.0,558.0700073242,7.1020293236,0.1178511307,0.4142664373,0.274971664,0.5448275805,318.0,0.1020620763,3.307911396,1356.6538085938,0.1484843194,1621.0653076172,0.1811324805,4.7064342499,6.0725932121,0.0,0.400000006,0.3113452792,118.6800003052,28.531124115,11.3806419373,0.5952754021,13.9591836929,0.0,5.7800002098,-0.1552540809,0.6583931446,0.0,26.6095199585,0.0,6.4611916542,0.0260030758,2.8800001144,1.3717850447,1.3885272741,40.8041305542,0.0467441939,1.0,41.4958534241,0.1072629467
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,-0.0012649037,4.9962759018,1.0,1.1309161186,0.0,217.0200042725,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,392.7914733887,0.0240562614,425.8666992188,0.045572836,1.6509636641,1.6509636641,0.0,0.0,0.1668013632,40.4599990845,10.5489377975,5.8538007736,0.3333333433,7.1111111641,1.3103706837,2.7222223282,-0.0340464488,0.2957661152,1.3103706837,9.6641836166,0.0,2.0759329796,-0.0821357742,1.7041419744,0.7600796819,0.3813716769,13.328368187,0.0340674222,0.0,12.1028366089,0.0166666675
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,4.0300002098,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,177.8859710693,0.0,151.2026367188,0.0,0.0,0.0,0.0,0.0,0.1462404579,0.0,27.1382598877,0.0,0.0,4.0,0.0,1.3333333731,-0.1096803471,0.8416975737,0.0,8.8552122116,0.0,0.0,0.0365601145,,0.5773502588,0.0,26.1382598877,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,-0.0187280793,13.1549510956,4.0,1.1058312654,0.0,374.0599975586,2.7068994045,0.0,0.0,0.0,0.0,105.0,0.0,0.402368933,366.8630065918,0.0,375.3362426758,0.0,2.4068520069,0.0,0.0,1.0,0.3457859159,93.3600006104,14.8178520203,2.1491398811,1.1625392437,11.0,0.0,6.6942148209,-0.0820218623,0.2290994376,0.0,12.2421007156,0.0,1.1746675968,-0.1328030825,5.2892560959,0.4927992821,0.284740597,13.5465745926,0.0802477375,0.0,14.3762331009,0.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,-0.0003865072,3.6697852612,1.0,0.4140357077,0.0,70.0199966431,0.9571067691,0.0,0.0,0.0,0.0,38.0,0.0,0.0,248.7437744141,0.0,215.6993560791,0.0,1.6509636641,0.0,0.0,0.0,0.1082054749,44.4500007629,12.4877414703,0.0,0.0,6.0,1.5,5.0,-0.077703312,0.0,0.0,7.0021557808,0.0,0.0,0.0275007375,5.3333334923,0.0,0.0,6.2796492577,-0.0035948043,1.0,4.8359704018,0.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,-0.1229652986,15.6604595184,0.0,1.8279913664,0.0,573.0200195313,3.9941334724,0.0,0.0833333358,0.0680413842,0.1443375647,151.0,0.0,1.3122162819,673.6506347656,0.0240562614,735.0504760742,0.0366521999,4.5565538406,1.6509636641,0.4585660696,0.0,0.3511786461,18.4599990845,14.5489377975,7.678194046,0.0,11.0769233704,3.9069008827,5.671875,-0.1927754879,0.2357022613,2.6279861927,14.328368187,0.0,2.5791871548,-0.0614895411,3.0,0.5374574661,0.4924968481,17.3283672333,0.1639606059,1.0,19.1028366089,0.013888889
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,-0.0485791899,21.4945526123,0.0,2.8286776543,0.0,1027.0300292969,6.4313173294,0.0,0.0833333358,0.1513747126,0.286596477,339.0,0.0,2.497756958,1146.3657226563,0.0518340394,1287.8619384766,0.0656057596,10.7442169189,2.7798650265,0.1428571492,0.0,0.3738457859,44.4799995422,20.9089260101,15.9827899933,0.0,15.3900003433,3.3147733212,7.6952662468,-0.1946027875,0.4027503729,2.1593980789,21.4945526123,0.0,3.8008961678,-0.0024765409,4.5,1.0302567482,0.7520235777,27.6607379913,-0.0096817408,0.0,27.9928302765,0.0196418557
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,-0.0002355302,10.8303689957,1.0,2.3447663784,0.0,1114.0300292969,2.8850278854,0.0,0.0,0.0,0.0,239.0,0.0,0.7548463345,602.9067382813,0.0,586.7669067383,0.0,15.1595954895,0.0,0.0,0.0,0.2216515243,63.3199996948,15.9089260101,2.2081251144,0.5,14.0,0.0,11.0769233704,-0.1052054837,0.0645497218,0.0,13.8303689957,0.0,0.1443375647,-0.0008996532,13.0909090042,0.4082483053,0.0456435457,14.6048383713,-0.0044787577,1.0,11.8303689957,0.0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0812979564,10.4862394333,1.0,1.0912805796,0.0,135.0599975586,3.1335258484,0.0,0.1178511307,0.0680413842,0.1841952801,84.0,0.0,0.8300665021,350.1858825684,0.0250000004,385.669128418,0.0325668864,1.0,0.5,0.0,1.4142135382,0.327274859,82.3300018311,13.4033708572,2.1491398811,0.6551853418,8.1000003815,0.0,3.4082839489,-0.2234970629,0.1822461784,0.0,12.2423791885,0.0,2.0683813095,0.2206861079,1.9911111593,0.6910440326,0.2922504842,16.570684433,-0.2328458875,1.0,15.4045619965,0.0129099442
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,-0.0218571331,31.9962768555,2.0,4.5399398804,0.2041241527,1703.0300292969,8.5048208237,0.0,0.8885617256,0.2347080559,0.3495849371,463.0,0.0,3.4289386272,1568.2294921875,0.1065865904,1840.3962402344,0.1474981904,16.3161487579,4.6760463715,0.5,0.0,0.3664600551,46.5299987793,25.3234062195,20.8120422363,0.5,17.8111991882,3.0400078297,7.4861111641,-0.156364575,1.1556156874,2.3409514427,26.3283672333,0.6666666865,7.6221365929,-0.1463658214,4.1587901115,2.1487748623,1.8470489979,39.0991134644,0.165558815,1.0,40.5414886475,0.1804155111
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.0212162212,23.8792247772,2.0,2.5781013966,0.0,916.049987793,6.3414340019,0.0,0.1178511307,0.1513747126,0.3020464182,391.0,0.0,2.2825906277,1182.1470947266,0.0518340394,1322.1330566406,0.0709469616,5.6141929626,3.5341491699,0.0833333358,0.0,0.3494738638,74.0500030518,22.6289024353,12.8350505829,0.0909090936,16.371881485,2.5736112595,7.8520407677,-0.1162918806,0.5480108857,2.5343015194,22.6889133453,0.0,4.3241486549,-0.0954889879,5.37890625,1.5075405836,0.7089488506,31.0454101563,0.019890802,1.0,29.2115936279,0.0152145158
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,-0.2960774601,34.645565033,3.0,3.3106937408,0.0,1430.0400390625,7.3546829224,0.0,0.2480056435,0.1853954047,0.1683938354,492.0,0.0,2.5577428341,1245.0008544922,0.0598527938,1384.1923828125,0.0504582375,16.0009994507,4.3296384811,0.0,0.0,0.5363595486,52.5999984741,26.0978755951,16.7202339172,0.200000003,19.3263893127,1.880387187,10.779999733,-0.3252086937,0.3455220163,0.7008573413,25.9925518036,1.2649110556,5.0729370117,0.1751413345,6.4280495644,0.9476941824,0.6895866394,33.5414886475,-0.0776350424,2.0,35.3171958923,0.0448895954
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,-0.0014030839,15.1608924866,1.0,2.0020704269,0.2886751294,290.0400085449,3.2238535881,0.0,0.4368867278,0.0833333358,0.125,85.0,0.0,0.6432830691,761.375793457,0.027777778,843.0585327148,0.0518641658,3.9654064178,1.0,0.0,0.0,0.1673525721,68.5400009155,19.0366783142,4.2982797623,0.5,9.0909090042,1.3731781244,3.1640625,-0.0695386305,0.6295707226,1.4142135382,19.8960475922,0.0,3.7814040184,0.0007673345,2.2145328522,1.719578743,1.0339841843,22.0513401031,-0.0134731876,0.0,20.6700935364,0.1521179527
InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,-0.0956115872,97.781578064,0.0,6.4895329475,0.8660253882,1514.1500244141,12.5186796188,0.0,1.5482541323,0.25,0.5349662304,832.0,0.0,7.1382336617,3178.1779785156,0.0902777761,3837.1730957031,0.1791567951,9.6317281723,13.0609722137,0.0,0.0,0.7921974659,229.7100067139,61.8479270935,25.0386791229,6.5097603798,28.0193901062,0.0,10.2849998474,-0.307349354,1.7576032877,0.0,67.0414047241,0.0,18.993637085,0.0299331266,6.027700901,5.5665111542,2.9974243641,81.6390533447,0.0908698216,0.0,86.2154388428,0.3670475781
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,-0.3413043916,67.9626083374,6.0,5.1544895172,0.1178511307,2437.080078125,10.2777090073,0.0,1.0013452768,0.0,0.0,512.0,0.0,3.95794034,1997.9046630859,0.0,2302.0004882813,0.0,5.4920201302,8.3237104416,1.5458806753,0.0,1.061884284,,34.7812728882,15.4479932785,0.9227079749,25.26222229,6.5386238098,11.039481163,-0.586754024,1.3077707291,8.7292346954,33.8194770813,2.9147844315,11.7669038773,0.0344698429,6.491083622,2.7260901928,2.5170426369,50.305065155,0.2223183662,4.0,63.297618866,0.2912384272
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0290541705,9.4634742737,2.0,1.3898867369,0.0,234.0599975586,3.0461120605,0.0,0.0,0.0833333358,0.1178511307,90.0,0.0,0.7458122969,367.2816162109,0.0500000007,400.6150817871,0.0447213612,3.5327756405,0.0,0.0,2.3094010353,0.1277876347,65.3399963379,12.9888906479,0.0,0.1666666716,8.1000003815,0.0,4.0,-0.0815860629,0.200000003,0.0,12.491648674,0.0,1.3523054123,0.1073791385,2.2857143879,0.4082483053,0.3125137389,14.4640312195,-0.1007899791,0.0,13.7130851746,0.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,1.2857142687,0.0,5.0399999619,1.3333333731,0.0,0.3333333433,0.0,0.0,24.0,0.0,0.0,374.5420227051,0.0,360.6663818359,0.0,0.0,1.0,0.0,0.0,0.1345217228,0.0,36.8510131836,0.0,0.0,6.0,0.0,2.2222223282,-0.0448405743,0.6428571343,0.0,12.8069496155,0.0,0.0,-0.0672608614,3.0,0.6666666865,1.4578629732,29.2324562073,0.0448405743,2.0,34.8510131836,0.4132653177
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.000221393,16.3323707581,2.0,2.872934103,0.0,849.0200195313,5.9441432953,0.0,0.4166666567,0.1360827684,0.3507329524,230.0,0.0,2.1859381199,1078.5830078125,0.0481125228,1235.5427246094,0.0999465585,5.4696316719,5.2693319321,0.1428571492,0.0,0.0538342781,52.0400009155,16.7199764252,15.008058548,0.0,12.4567470551,3.0652377605,5.1041665077,-0.0175249241,0.6220084429,3.7896969318,17.3323707581,0.0,4.958632946,-0.0083366428,2.8311111927,1.2761423588,1.2087961435,24.6647415161,-0.0010151088,0.0,24.9971122742,0.1240028217
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,-0.3595937788,35.985660553,0.0,3.0249681473,0.0,763.0599975586,7.395181179,0.0,0.25,0.1360827684,0.2710175216,436.0,0.0,3.2789947987,1240.6999511719,0.0481125228,1438.1196289063,0.0652146935,7.4118709564,5.2693319321,0.1111111119,0.0,0.8480498195,77.3199996948,25.8178520203,16.7841434479,0.0769230798,18.340265274,2.9464886189,9.3333330154,-0.5536971092,0.4136172533,2.7623987198,25.6572933197,0.565685451,6.0173859596,0.082265377,4.75,1.0,0.9358566999,33.1000404358,0.2273168415,0.0,37.7642250061,0.0582068078
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,6.0,0.0,1.6586892605,0.0,271.0,3.4663264751,0.0,0.0833333358,0.1666666716,0.2357022613,90.0,0.0,1.1401194334,575.8717651367,0.055555556,650.1752929688,0.0641500279,11.6786317825,1.0,0.0,0.0,0.0,0.0,10.0,8.5965595245,0.0,6.6942148209,0.0,2.9387755394,0.0,0.1666666716,0.0,11.0,0.0,1.8856180906,0.0,1.3827160597,0.3333333433,0.3849001825,14.0,0.0,0.0,12.0,0.027777778
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,2.0,0.0,0.0,43.0099983215,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,43.9687728882,0.0,43.8190040588,0.0,1.0,0.0,0.0,0.0,0.1817328781,12.529999733,3.7744691372,0.0,0.0,1.3333333731,0.0,0.2222222239,-0.090866439,0.0,0.0,3.6641838551,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,-0.145314768,56.3021469116,6.0,5.1489524841,0.1666666716,2266.0700683594,9.7183094025,0.0,1.1899540424,0.0,0.0,423.0,0.0,3.7378242016,1783.0397949219,0.0,2045.1475830078,0.0,5.4920201302,7.1753926277,0.9283177853,0.0,0.8708913326,93.1399993896,31.0068016052,14.7560434341,1.0991398096,22.2908096313,5.7359786034,9.467455864,-0.4504339397,1.3072375059,6.3779916763,30.155292511,2.1122789383,9.3335313797,0.0119366916,5.517701149,2.535759449,2.5934045315,44.8664131165,0.0978848562,2.0,57.9655265808,0.3505181074
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,2.0,0.6910440326,0.0,149.0099945068,0.9855985641,0.0,0.0,0.0,0.0,25.0,0.0,0.0,135.3748168945,0.0,138.8721160889,0.0,0.5,0.0,0.0,0.0,0.1746891886,12.529999733,5.7744688988,2.0,0.0,3.2000000477,1.1547005177,1.0,-0.0814744234,0.1178511307,0.5,5.6641840935,0.0,0.0,-0.0053923409,0.6399999857,0.2041241527,0.1178511307,3.3320920467,-0.0004778311,0.0,2.3320920467,0.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,-0.0496573746,6.3838353157,2.0,0.6678323746,0.0,233.0399932861,1.5706968307,0.0,0.0,0.0,0.0,54.0,0.0,0.0,245.5436859131,0.0,239.7525482178,0.0,0.0,0.0,0.25,1.0,0.148202464,52.9000015259,10.2689142227,1.0,0.200000003,8.0,1.0,3.9375,-0.0514361635,0.3239955306,1.1547005177,8.5779161453,0.0,0.6666666865,-0.0150112128,5.0,0.6969234347,0.221034348,9.7162055969,0.0180034973,0.0,7.5500206947,0.0
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,-0.0575886667,10.8821125031,3.0,0.8604962826,0.0,271.0400085449,2.0790114403,0.0,0.0,0.0,0.0,81.0,0.0,0.2357022613,362.4437561035,0.0,361.1717224121,0.0,1.6509636641,0.0,0.1666666716,1.0,0.1995861232,49.7400016785,12.2689142227,1.3103706837,0.200000003,10.0,2.2941734791,5.7600002289,-0.0558119453,0.2443375736,0.8944271803,10.5779161453,0.0,1.0324087143,-0.0336085707,5.5308642387,0.612372458,0.2131095827,11.882390976,0.016355738,1.0,10.882390976,0.0
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,-0.1347053498,20.612197876,4.0,2.2056338787,0.2041241527,721.0399780273,5.0059509277,0.0,0.4927992821,0.0833333358,0.1422588974,236.0,0.0,1.1328892708,855.6506347656,0.027777778,941.8135375977,0.0428372696,3.3091762066,0.7937005162,0.814325273,0.0,0.4819680154,35.5299987793,26.0361614227,6.2441492081,0.0,14.0625,3.2793178558,6.0743803978,-0.2461633235,0.9569385648,2.306194067,19.612197876,0.8164966106,4.5047621727,-0.0859520733,4.4236111641,1.7474002838,1.0355274677,29.3346805573,0.1890769005,1.0,28.7770557404,0.0756873563
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,19.0100002289,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,81.005317688,0.0,56.6020469666,0.0,0.0,0.0,0.0,0.0,0.0278811902,0.0,10.7127532959,0.0,0.0,3.0,1.0,2.0,-0.0112892697,0.0,0.0,3.9517374039,0.0,0.0,-0.0026513247,0.0,0.0,0.0,2.9517374039,0.0,2.0,0.0,0.0
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.2426076084,57.5659294128,8.0,5.9834141731,0.3333333433,3157.080078125,10.9856805801,0.1924500912,2.0070362091,0.3832766414,0.5941160321,634.0,0.1272402257,3.2116360664,1837.9520263672,0.2253660858,2154.5512695313,0.3014872968,4.4938993454,5.9100289345,2.1361877918,0.0,1.0115665197,105.5299987793,34.7812728882,11.9873542786,1.0459115505,25.26222229,5.05275774,10.0799999237,-0.4958266616,1.7176167965,7.5220723152,33.8194770813,2.609541893,14.1611413956,-0.0725586116,5.2577776909,3.2794389725,3.4161772728,52.1950569153,-0.0712261125,2.0,60.7914581299,0.5924453735
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0022171428,36.8404197693,6.0,2.8171892166,0.0,817.049987793,5.7220902443,0.0,0.4374743998,0.8034521341,1.4916926622,217.0,0.0,2.4704561234,1128.7452392578,0.3128606379,1425.1124267578,0.4754811525,5.1350426674,6.0836434364,0.0,0.0,0.5148850083,43.1699981689,19.6289024353,11.8415718079,0.200000003,10.8800001144,0.0,3.7460978031,-0.2175023705,0.6217198968,0.0,22.1598510742,0.0,8.1132612228,-0.1784062088,1.8655562401,1.2864573002,1.0820319653,24.3254795074,0.1917405576,0.0,33.345867157,0.1384397596
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,19.0100002289,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,114.2878646851,0.0,79.9560928345,0.0,0.0,0.0,0.0,0.0,0.0164902285,0.0,46.2580909729,0.0,0.0,3.0,1.0,2.0,-0.0067029884,0.0,0.0,7.6526756287,0.0,0.0,-0.0015421263,0.0,0.0,0.0,6.6526756287,0.0,2.0,0.0,0.0
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,-0.0645673499,22.6891918182,6.0,3.043680191,0.0,1141.0500488281,6.7254247665,0.0,0.0833333358,0.1666666716,0.249296993,416.0,0.0,2.3181083202,1123.193359375,0.0526229776,1249.2489013672,0.0460993201,10.7678203583,0.7937005162,0.25,0.8082062006,0.2991273403,51.0200004578,22.2144203186,10.0005998611,0.0,16.371881485,3.8444421291,8.4444446564,-0.0454433858,0.3962682486,1.1006424427,23.076751709,0.0,3.4699378014,-0.082571879,5.0578513145,1.0302567482,0.853253901,29.6584072113,-0.0963746905,0.0,29.4922218323,0.0372678004
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0028327161,20.5232849121,2.0,2.9082655907,0.0,689.0399780273,6.6526079178,0.0785674229,0.3660249114,0.438349396,0.5970376134,260.0,0.0279508494,2.7422003746,1143.9643554688,0.1212726235,1352.68359375,0.122438781,8.5699529648,4.2068572044,0.0,0.8164966106,0.2207284421,,18.4399528503,11.1945810318,0.0,12.0554018021,1.2141900063,4.9382715225,-0.1958654225,0.4548231959,1.6708126068,20.3294811249,0.0,6.0007996559,0.1304212213,2.2907230854,1.0642350912,1.0194102526,29.2708778381,-0.0433182642,0.0,28.0218410492,0.1024372429
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,2.0,0.7423074841,0.2886751294,7.0500001907,1.7320507765,0.0,0.8660253882,0.0,0.0,29.0,0.0,0.0,186.186630249,0.0,184.513885498,0.0,0.0,0.0,0.0,0.0,0.4056919515,0.0,26.9316387177,0.0,0.0,7.0,0.0,1.8518518209,-0.1604264528,0.521869123,0.0,11.6488304138,0.0,0.0,-0.1688293815,2.6666667461,1.6547005177,0.7014146447,26.8677158356,0.1264098585,0.0,28.0140857697,0.1590658873
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,-0.1228084937,22.8837566376,2.0,2.4253757,0.0,274.0799865723,5.2823615074,0.2357022613,0.25,0.2874574661,0.4992624223,215.0,0.1130776331,2.0443222523,858.6721191406,0.1112818047,991.8794555664,0.1190032586,1.3103706837,2.5250647068,0.0,0.3380616903,0.3698027134,138.1399993896,24.8911132813,5.6937861443,0.5,11.484375,0.0,4.8884296417,-0.1963246018,0.3503783643,0.0,22.1354160309,0.6666666865,3.3364882469,-0.0423004776,2.5714285374,1.0374574661,0.6619331837,31.9098377228,0.1550198197,0.0,26.0728435516,0.02399862
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,-0.0459855311,13.1548585892,4.0,0.9821839333,0.0,331.0599975586,2.8665120602,0.0,0.1178511307,0.0,0.0,107.0,0.0,0.3333333433,375.6611328125,0.0,381.0284729004,0.0,1.1052094698,0.0,0.0,1.4142135382,0.307690382,85.4899978638,14.4033708572,1.3103706837,0.5777570605,11.0,0.9654893875,6.6942148209,-0.1910146028,0.1154320389,0.3333333433,12.2423791885,0.0,1.064847827,0.0798303932,4.4444446564,0.402368933,0.2460692972,14.0172195435,-0.0298642684,0.0,15.293844223,0.0141421352
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,-0.7196542621,129.5480651855,0.0,7.7267332077,0.2916666567,234.1000061035,8.5434465408,0.0833333358,2.5098285675,0.5887820125,2.0444324017,188.0,0.0729166642,3.0983021259,2100.4562988281,0.5418382883,2755.2429199219,1.8992398977,0.0,7.1862363815,0.0,0.0,0.657990098,74.5999984741,68.3743972778,0.0,1.6286505461,15.3900003433,0.0,4.0138888359,-0.1216643006,2.5643444061,0.0,33.0387916565,0.0,29.0289497375,0.1140365601,1.3697978258,3.0198004246,8.7282886505,73.9143829346,-0.171507895,2.0,145.5842285156,2.6175284386
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-0.0409503616,10.4474334717,3.0,2.0271401405,0.0,394.0400085449,2.4010906219,0.0,0.2357022613,0.0,0.0,98.0,0.0,0.3943375647,506.3375244141,0.0,495.2552185059,0.0,1.6509636641,1.0,0.0,0.0,0.2676209211,88.6200027466,18.0366783142,2.4068520069,0.5,10.0,1.3103706837,5.7600002289,-0.1002439186,0.1705557555,0.3651483655,13.1699399948,0.0,0.6035534143,-0.0597582273,5.5308642387,0.5690355897,0.2518473268,15.1105937958,0.0223692488,1.0,12.6070861816,0.0215165745
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,1.0,0.0,0.0,52.0200004578,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,162.6957702637,0.0,134.8045806885,0.0,0.0,0.0,0.0,0.0,0.0396737494,62.6500015259,10.4877414703,0.0,0.0,4.0,0.0,1.3333333731,-0.0134777948,0.3354102075,1.0,4.8359704018,0.0,0.0,-0.0063590808,,0.5773502588,0.0,6.9494347572,0.0,1.0,0.0,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0483098999,42.7606887817,1.0,4.0615763664,0.0,1519.0400390625,8.2887144089,0.0641500279,0.433583051,0.451859206,0.6314643621,380.0,0.0288675129,3.8341901302,1599.0665283203,0.1370001882,1895.3642578125,0.1491332948,17.95054245,4.6895413399,0.0,0.0,0.3531761765,40.6199989319,25.268913269,18.253911972,0.25,17.8111991882,2.1318295002,8.3927335739,-0.1269636154,0.4565425217,0.9139675498,26.6889133453,0.0,9.5068273544,-0.0523943454,3.819444418,1.0765384436,1.1012393236,37.4329681396,-0.0281174984,2.0,41.7613372803,0.1066713557
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,0.0,4.0300002098,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,228.361831665,0.0,194.1325531006,0.0,0.0,0.0,0.0,0.0,0.129209727,0.0,62.6835975647,0.0,0.0,4.0,0.0,1.3333333731,-0.0963552892,1.4578629732,0.0,12.5561504364,0.0,0.0,0.0317504257,,0.5773502588,0.0,47.986656189,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,-0.0517173931,10.8821125031,3.0,0.9302915335,0.0,351.0400085449,2.0790114403,0.0,0.0,0.0,0.0,81.0,0.0,0.2357022613,375.9529724121,0.0,375.2596130371,0.0,1.6509636641,0.0,0.1666666716,1.0,0.1491391659,52.9000015259,12.2689142227,1.3103706837,0.200000003,10.0,2.2941734791,5.7600002289,-0.0523344874,0.2825741768,0.8944271803,10.5779161453,0.0,1.0324087143,-0.0133362627,5.5308642387,0.612372458,0.2379445434,11.882390976,0.0171087086,1.0,10.882390976,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.1179178804,10.0438623428,2.0,0.6548522115,0.0,153.0599975586,2.1266524792,0.0,0.1666666716,0.0,0.0,63.0,0.0,0.0,261.2489624023,0.0,263.6285705566,0.0,1.0,0.0,0.0,1.0,0.2552207112,96.9800033569,12.4033708572,0.8164966106,0.6463304162,9.0,0.0,4.8395061493,-0.1316928566,0.1207106784,0.0,10.0761938095,0.0,0.8047378659,0.0570121109,3.555555582,0.5,0.2035616487,11.8510341644,-0.0194794685,0.0,11.7955665588,0.0158113874
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,0.0,2.0,1.5402774811,0.25,127.0400009155,1.9571068287,0.125,0.0,0.25,0.125,34.0,0.1251565367,0.0,355.6875305176,0.102189891,378.3667297363,0.020859424,2.3811016083,0.0,0.0,0.0,0.2751697004,,15.4511604309,0.0,0.5,5.1428570747,0.0,1.5,-0.1628893167,0.3655690253,0.0,16.6710758209,1.0,0.5,0.1117238477,1.185185194,1.2071068287,0.4030146599,16.9913463593,-0.0864193812,0.0,5.3283677101,0.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0002289365,12.3323707581,0.0,2.1547005177,0.0,547.0200195313,4.7876935005,0.0,0.0833333358,0.1666666716,0.2628917098,200.0,0.0,1.8399147987,862.4952392578,0.055555556,973.6666870117,0.0598527938,9.9074840546,1.8948484659,0.0,0.0,0.053954564,52.0400009155,14.7199764252,14.0599384308,0.0,10.5155553818,0.0,4.6799998283,-0.0173184574,0.3591167629,0.0,15.3323707581,0.0,2.8803548813,-0.0089436974,2.75,0.9106836319,0.6071224213,20.6647415161,-0.0006690023,0.0,18.6647415161,0.027777778
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,-1.0182871819,98.7882614136,6.0,4.3502488136,0.1767766923,776.1099853516,5.8085250854,0.0,0.0,0.0,0.0,237.0,0.0,1.2071068287,1034.0953369141,0.0,1085.4163818359,0.0,3.1143274307,0.75,0.0,0.0,0.8774334788,54.5699996948,75.024810791,6.155913353,0.0,20.0,0.0,10.6875,-0.5917789936,0.5362189412,0.0,41.4477081299,1.5,5.6123805046,0.2830536664,7.5555553436,1.5391491652,1.2763627768,47.0863075256,0.1545758098,0.0,68.7642059326,0.0
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InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,-0.0043426543,9.1627397537,2.0,1.9479255676,0.0,486.0299987793,2.8020951748,0.0,0.0,0.0,0.0,92.0,0.0,0.9420315623,463.2960205078,0.0,481.9668884277,0.0,10.3248033524,0.0,0.0,1.0,0.0583857261,32.6699981689,11.4944448471,0.0,0.0,8.1000003815,0.0,4.760330677,-0.0322740711,0.1000000015,0.0,11.2458248138,0.0,0.4927992821,0.0289620198,3.1111111641,0.2041241527,0.1822461784,12.2182073593,-0.0211227033,0.0,13.3289251328,0.0
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,-0.004342698,12.3289251328,4.0,2.1550323963,0.0,1000.0300292969,3.0092020035,0.0,0.0,0.0,0.0,174.0,0.0,0.8288787603,570.2988891602,0.0,562.2963867188,0.0,9.658118248,0.0,0.1000000015,1.0,0.0583857149,32.6699981689,14.4944448471,0.0,0.0,13.0,3.9493067265,10.0833330154,-0.0322742648,0.1000000015,0.0,13.2458248138,0.0,0.4927992821,0.0289573763,8.3333330154,0.2041241527,0.1822461784,13.2182073593,-0.0211942941,0.0,13.3289251328,0.0
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,-0.0140468339,30.4985561371,0.0,3.5722928047,0.0,1219.0300292969,7.8145337105,0.0,0.1666666716,0.25,0.3943375647,360.0,0.0,3.4469056129,1723.1337890625,0.0833333358,2014.0052490234,0.0876305699,17.5260677338,6.2564458847,0.0,0.0,0.0904344842,75.8899993896,23.0799636841,27.5189113617,0.0,16.84375,0.0,7.7134985924,-0.0286737103,0.5882834196,0.0,24.4985561371,0.0,6.5840058327,-0.0131193269,4.3083901405,1.4771364927,1.0736287832,33.9971122742,-0.0053476752,0.0,33.9971122742,0.0625
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,-0.0017042916,23.4911079407,0.0,3.050579071,0.0,466.0299987793,5.8807091713,0.0962250456,0.348110348,0.3152352571,0.5636610985,164.0,0.0625,3.1575791836,967.8537597656,0.1483083814,1185.0845947266,0.2198113352,7.913333416,6.0836434364,0.0,0.0,0.0651353449,45.8199996948,16.9089260101,15.7143325806,0.5,10.1730108261,0.0,3.785599947,0.0067114029,0.4406104386,0.0,18.2731170654,0.0,6.6572351456,-0.0227158647,1.555555582,1.0499433279,1.0816469193,26.7710227966,-0.0147821689,0.0,26.8269233704,0.0984654203
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,2.0,1.9285714626,0.0,37.0200004578,0.5,0.0,0.0,0.0,0.0,14.0,0.0,0.0,231.6733398438,0.0,184.8010406494,0.0,1.0,0.0,0.0,0.0,0.0663592517,0.0,90.5161819458,0.0,0.0,4.0,0.0,3.0,-0.0165898129,0.0,0.0,14.3053512573,0.0,0.0,-0.0331796259,4.0,0.0,0.0,13.3053512573,0.0165898129,0.0,44.2580909729,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,-0.1984749585,45.0296783447,1.0,3.450240612,0.0,581.049987793,7.8290596008,0.0,0.6274843216,0.1759259254,0.4220304787,267.0,0.0,3.9116909504,1326.7135009766,0.0642361119,1627.6822509766,0.1263949424,5.1551866531,13.8563365936,0.0,0.0,0.3120878041,79.9599990845,23.4578647614,15.9953508377,1.3155605793,14.9173555374,1.2205431461,5.6528925896,-0.015488443,0.6185755134,2.4171004295,23.9373016357,0.0,12.2583503723,-0.0089191943,2.390625,1.5844062567,1.3956205845,36.0993919373,-0.0851475894,0.0,43.6498451233,0.151394695
InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0242754929,53.9104270935,6.0,5.5891370773,0.1178511307,2104.0700683594,10.0932712555,0.1924500912,0.9755618572,0.3832766414,0.5941160321,396.0,0.1272402257,3.9629693031,1758.1345214844,0.2253660858,2092.5612792969,0.3014872968,6.7906446457,7.1753926277,0.200000003,0.0,0.8429749012,96.3000030518,30.0068016052,17.0301761627,1.2804902792,19.7530860901,3.2093026638,7.9349999428,-0.4278859496,1.1441866159,3.4945671558,30.155292511,1.9000024796,10.1778497696,-0.0061659548,3.7040815353,2.1144943237,2.6746132374,45.8666915894,0.0275149718,2.0,55.0207138062,0.3295305967
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,2.0,0.0,0.0,109.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,124.3976745605,0.0,101.47240448,0.0,0.0,0.0,1.5,0.0,0.0033549997,0.0,4.0,0.0,0.0,4.0,0.0,1.3333333731,-0.00190074,0.3535533845,3.0,3.0,0.0,0.0,0.00022324,,0.5773502588,0.0,3.0,0.0,1.0,0.0,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.0,35.0,0.0,4.3709039688,0.0,916.0,8.6240081787,0.0,0.3726615608,0.3078467548,0.6752622724,318.0,0.0,5.7106823921,1749.9671630859,0.1115429029,2190.5778808594,0.2085877955,17.6548461914,13.0823335648,0.0,0.0,0.0,0.0,20.0,31.8787746429,0.0,12.5347223282,0.0,4.75,0.0,0.602670908,0.0,24.0,0.0,11.0974588394,0.0,1.8208264112,1.1610543728,1.514966011,36.0,0.0,0.0,40.0,0.1410567909
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,-0.2619557679,28.0518188477,2.0,2.4932646751,0.0,304.0899963379,5.6709370613,0.2357022613,0.25,0.2874574661,0.4748546481,292.0,0.1130776331,2.2870790958,940.7496337891,0.1112818047,1084.0358886719,0.1138591543,1.5503438711,2.5250647068,0.0,0.4585660696,0.4906515181,144.7100067139,27.6655807495,6.0631961823,0.4814111292,13.4320983887,0.0,6.25,-0.2699838281,0.3503783643,0.0,24.6336917877,0.7211247683,3.4809713364,-0.0687616542,3.4844443798,1.0374574661,0.644113481,34.6294898987,0.2664963603,0.0,28.6263103485,0.02399862
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-0.0015036371,11.1755409241,0.0,2.495452404,0.0,166.0299987793,3.4767332077,0.0962250456,0.0833333358,0.315641135,0.3982714713,87.0,0.0684653223,1.1109416485,854.2060546875,0.1986905783,980.5051879883,0.2209746242,3.9654064178,1.8898816109,0.0,0.0,0.0982176363,79.9300003052,22.6154937744,5.2414827347,0.0,6.6942148209,0.0,2.5599999428,-0.0806365162,0.6087498665,0.0,16.3417263031,0.0,2.4037029743,0.0399638601,1.2409971952,0.6220084429,0.9248602986,29.0266227722,-0.0068054926,0.0,18.011510849,0.0456435457
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0115900654,10.9971113205,0.0,1.7933273315,0.0,443.0199890137,4.4326529503,0.0,0.0,0.2041241527,0.1443375647,212.0,0.0,1.2844570875,724.2197265625,0.0641500279,789.3232421875,0.0286887661,12.7378730774,0.3333333433,0.0,0.0,0.1001480892,24.7199993134,14.7199764252,7.1629304886,0.0,10.5155553818,0.0,5.7777776718,0.0011737854,0.1490712017,0.0,15.6923589706,0.0,1.3374298811,-0.0621533804,3.5918366909,0.4082483053,0.2387992591,18.9971122742,-0.0050210818,0.0,16.3294811249,0.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.5303710699,53.032535553,2.0,4.5827670097,0.25,1564.0400390625,9.6275558472,0.0,0.5469853282,0.2246568501,0.607585907,399.0,0.0,5.7507996559,1921.1151123047,0.0768057406,2375.2517089844,0.1706898808,5.8025927544,13.1870088577,1.0836499929,0.0,0.557066083,38.7700004578,26.6833953857,17.2723503113,0.0,17.41563797,5.3022270203,6.3106575012,-0.2105220407,1.3364760876,7.4278693199,29.1590156555,0.4082483053,15.2365789413,-0.0990970209,2.8233332634,2.5558106899,2.0741417408,45.6535682678,-0.2321380824,0.0,52.318031311,0.1682033539
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0636641085,7.9879622459,1.0,0.8352559209,0.0,72.0599975586,2.8083875179,0.0962250456,0.1178511307,0.2604914606,0.3003491759,66.0,0.0353553407,0.3003491759,277.4809875488,0.0460565351,309.4580993652,0.0264359843,0.0,0.5,0.0,1.4142135382,0.3434131742,82.3300018311,12.4033708572,1.4142135382,0.6962383389,7.1111111641,0.0,2.7222223282,-0.2192089558,0.1822461784,0.0,11.2423791885,0.0,1.8501828909,0.1874672621,1.4693877697,0.6910440326,0.259228617,15.5706853867,-0.2259796709,1.0,12.2935647964,0.0129099442
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,-0.0908069685,28.2801055908,2.0,3.3338308334,0.2041241527,1101.0400390625,7.3797988892,0.0,0.5761325955,0.1666666716,0.2384839505,426.0,0.0,2.4855377674,1299.1704101563,0.055555556,1477.4766845703,0.0706150457,9.9074840546,2.4525444508,0.9449408054,0.0,0.4895566106,35.5299987793,31.0361614227,14.4015293121,0.0,17.3553714752,3.5353357792,7.513007164,-0.262465328,1.1236052513,2.8849411011,25.612197876,0.8164966106,5.8260388374,-0.0759300068,4.733382225,2.0807335377,1.4326314926,38.0025863647,0.1859596223,1.0,38.7770576477,0.1034651324
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,-0.1179544777,33.0916633606,0.0,2.930467844,0.0,457.0299987793,6.8563961983,0.0,0.4793361723,0.1884117573,0.4168586731,211.0,0.0,3.1830201149,1130.6950683594,0.0674590394,1375.7720947266,0.1102258787,6.7441720963,11.6217460632,0.0,0.0,0.3223574758,54.3699989319,19.3234062195,16.8907260895,0.6463304162,12.0554018021,0.0,4.5918369293,-0.0481082164,0.4456181526,0.0,19.9962768555,0.0,9.6919898987,-0.0163560659,1.8655562401,1.1399618387,1.0552310944,29.9925518036,-0.1088931337,0.0,35.653011322,0.1119648963
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,-0.0282084849,11.9931087494,0.0,1.451261878,0.0,229.0500030518,3.9174501896,0.0,0.1178511307,0.0833333358,0.1070380881,138.0,0.0,1.1175240278,511.8286743164,0.027777778,564.5847167969,0.0248451997,3.3019273281,0.3333333433,0.0,0.8944271803,0.1088134348,62.0999984741,14.6289024353,5.6568541527,0.125,10.0833330154,1.1547005177,4.8888888359,-0.0231893845,0.2490711957,0.6324555278,13.9654760361,0.0,1.8425463438,0.0153174885,2.7777776718,0.6064930558,0.4667254388,16.8826694489,-0.0264597759,0.0,17.3254795074,0.0333333351
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0280409735,66.709236145,0.0,3.6157224178,0.0,100.0599975586,5.1394753456,0.0,0.6015793085,0.0370370373,0.2113743275,117.0,0.0,1.017927289,1081.0114746094,0.015625,1252.58203125,0.0949643031,0.0,9.1254653931,0.0,0.0,0.433054328,9.2299995422,52.3382377625,0.0,0.0,11.0769233704,0.0,4.0221605301,-0.0891679823,0.7597144246,1.7854902744,23.422870636,0.0,7.2389640808,-0.1844205707,1.7751479149,1.0983332396,2.3279147148,39.1815567017,-0.0211005118,0.0,79.8965454102,0.3792923391
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,1.0,0.0,0.0,52.0200004578,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,79.0419998169,0.0,64.1731872559,0.0,0.0,0.0,0.0,0.0,0.0965122357,44.0800018311,5.1344571114,0.0,0.0,4.0,0.0,1.3333333731,-0.0441818237,0.1118033975,1.0,3.4982771873,0.0,0.0,-0.0040742932,,0.5773502588,0.0,4.0517430305,0.0,1.0,0.0,0.0
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0094056437,25.8980331421,6.0,2.9039888382,0.0,954.0800170898,5.7770295143,0.0,0.0,0.1360827684,0.3683905602,328.0,0.0,2.3910348415,983.7916870117,0.0500000007,1103.5142822266,0.0781284347,7.3807134628,1.1905508041,0.0,0.8728715777,0.7532510757,,23.5378284454,7.6475028992,0.814325273,15.3900003433,0.0,7.135802269,-0.4410867393,0.5867485404,0.0,22.9902210236,0.0,4.227751255,-0.1430175602,5.1199998856,1.562948823,0.7960755229,32.2040863037,0.3217730224,4.0,28.5945777893,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.111980997,8.4951105118,2.0,1.0736036301,0.0,199.0399932861,3.0985183716,0.0,0.1178511307,0.1020620763,0.0589255653,90.0,0.0,0.5690355897,432.9776611328,0.0248451997,464.9206848145,0.0124225998,3.3019273281,1.0,0.0,0.0,0.2098602802,68.0100021362,11.8544330597,4.2982797623,0.0,8.1000003815,0.0,4.0,-0.0888102502,0.1343643665,0.0,11.1906356812,0.0,1.3737734556,0.0089321025,2.2857143879,0.402368933,0.2603007555,13.5502986908,0.015196519,1.0,12.882390976,0.0170103461
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0677917004,16.5420475006,4.0,1.5505925417,0.0,628.049987793,3.2516005039,0.0,0.1178511307,0.0,0.0,159.0,0.0,0.6898264289,484.1440429688,0.0,486.9978942871,0.0,3.9779007435,0.0,0.1111111119,1.0,0.3342649639,58.9700012207,16.0433826447,1.6708126068,0.25,13.0,2.8128006458,8.5917158127,-0.2671000957,0.1079784781,0.4714045227,14.2421007156,0.7071067691,1.314847827,0.214601621,6.1224489212,0.402368933,0.2059738338,16.2655143738,-0.1663943976,0.0,17.2659473419,0.0117851133
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,-0.2266489565,12.9294204712,1.0,0.6280768514,0.0,106.0699996948,2.2413403988,0.0,0.1666666716,0.0,0.0,72.0,0.0,0.0,281.2577209473,0.0,290.4976501465,0.0,0.0,0.3333333433,0.0,1.0,0.3800007701,114.0500030518,14.1778402328,1.4142135382,1.4509626627,10.0,0.0,4.760330677,-0.1814694554,0.1852604002,0.0,11.4082860947,0.0,1.6474647522,0.0542981774,4.4800000191,0.9082483053,0.2177844942,14.9575948715,0.0062545137,1.0,13.349032402,0.0158113874
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,-0.0829816088,10.3528184891,0.0,1.2219326496,0.0,179.0500030518,3.5815472603,0.0,0.3333333433,0.0680413842,0.1753664762,99.0,0.0,0.9780956507,444.0941772461,0.0240562614,494.4760742188,0.0354054645,1.6509636641,1.6509636641,0.0,0.0,0.1799042374,92.0699996948,14.0433835983,5.8538007736,0.7211247683,9.0909090042,0.0,3.5999999046,-0.0076966789,0.2596864402,0.0,12.7713947296,0.0,2.7221503258,-0.0412283801,2.2145328522,0.9714044929,0.4230425358,17.767578125,0.00082837,0.0,17.2107582092,0.0339391753
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.0,2.0,0.4393373132,0.0,101.0199966431,0.9855985641,0.0,0.0,0.0,0.0,25.0,0.0,0.0,108.833946228,0.0,114.9630584717,0.0,0.5,0.0,0.0,0.0,0.2770530879,32.7599983215,6.5489382744,2.0,0.0,3.2000000477,0.0,1.0,-0.100388512,0.1178511307,0.0,5.9962759018,0.3333333433,0.0,-0.0761098117,0.6399999857,0.2041241527,0.0527046286,3.6641838551,0.0379717872,0.0,3.1065609455,0.0
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,0.0,0.1933491677,0.0,61.0200004578,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,132.2931518555,0.0,115.7143173218,0.0,0.0,0.0,0.0,0.0,0.0985980704,44.0800018311,6.1344571114,1.0,0.0,5.0,1.0,2.25,-0.054764349,0.0645497218,0.5,4.4982771873,0.0,0.0,0.0066322172,4.0,0.4082483053,0.0456435457,5.0517430305,-0.0011669047,2.0,2.4982771873,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.0,24.0300006866,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,39.6477241516,0.0,31.6298027039,0.0,0.0,0.0,0.0,0.0,0.0876120478,45.8199996948,5.9089260101,0.0,0.5,4.0,0.0,1.3333333731,-0.0013504021,0.0745356008,0.0,4.2731170654,0.0,0.0,-0.0424556248,,0.5773502588,0.0,4.4386529922,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.0,0.5669417381,0.0,114.0400009155,1.6438468695,0.1443375647,0.0,0.1443375647,0.0,29.0,0.0441941731,0.0,212.8500671387,0.0220970865,221.1237487793,0.0,0.0,0.0,0.0,0.0,0.1436853558,59.9399986267,7.4399523735,0.5,0.0,4.1666665077,0.0,1.6326531172,-0.1179573461,0.0625,0.0,7.1909141541,0.0,0.0,0.0580769815,0.9795918465,0.2886751294,0.0754441768,8.7723226547,-0.0119623141,0.0,2.5261733532,0.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.0197490789,23.8999347687,1.0,1.7703405619,0.0,443.0700073242,4.7826638222,0.0962250456,0.2987208068,0.2073361576,0.3328646719,145.0,0.0288675129,1.2377470732,643.7102050781,0.0562112145,731.5836791992,0.0653920621,0.0,2.3811016083,0.5646216273,2.4980494976,0.3910114765,83.0800018311,17.3488788605,1.3103706837,0.1666666716,12.071428299,0.8772053123,5.1855955124,-0.2729733288,0.3850011528,3.2214705944,16.7412128448,0.0,5.203619957,0.1000714749,2.5343999863,0.954300642,0.7565068007,22.3222961426,-0.0154369641,1.0,24.1250953674,0.0769962221
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,-0.0033553003,3.3320920467,1.0,0.4932397306,0.0,154.0099945068,1.2071068287,0.0,0.0,0.0,0.0,54.0,0.0,0.1767766923,247.2376098633,0.0,223.9778747559,0.0,5.6762399673,0.0,0.0,0.0,0.1393464953,17.0699996948,7.7744688988,0.0,0.0,7.0,1.9192597866,6.0,-0.0563381054,0.0,0.0,6.3320918083,0.0,0.0,-0.0127336746,6.0,0.0,0.0,5.3320918083,-0.0030517578,1.0,4.3320918083,0.0
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0212623104,12.8229207993,0.0,1.3250738382,0.0,157.0500030518,3.7021145821,0.0,0.3333333433,0.0833333358,0.0962250456,126.0,0.0,1.1812255383,466.3178710938,0.027777778,519.4285888672,0.0263114888,3.3019273281,1.3103706837,0.0,0.0,0.2552888393,83.1200027466,15.4578638077,7.065551281,1.3013952971,10.0833330154,0.0,4.296875,-0.0867961869,0.240780279,0.0,13.9373016357,0.0,1.9426708221,-0.004058708,2.7777776718,1.0,0.4101756811,19.2096767426,0.0085007753,1.0,17.989107132,0.0276371147
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0032434049,65.2825164795,0.0,3.1923041344,0.0,14.0600004196,5.3028831482,0.0,0.5364919305,0.0370370373,0.2005264312,132.0,0.0,1.3082382679,1059.8267822266,0.015625,1238.884765625,0.0864933357,0.25,9.1254653931,0.0,0.0,0.407686919,47.5800018311,45.5709915161,5.2414827347,0.0,12.071428299,0.0,4.6799998283,0.0099940477,0.6919466853,0.0,22.1393203735,0.0,7.3411450386,-0.0579407625,2.0204081535,1.0419658422,1.9576522112,35.946269989,-0.2312930375,0.0,64.5110931396,0.3024509549
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,-0.0026216437,17.336681366,1.0,2.6076178551,0.0,443.049987793,4.8863191605,0.1178511307,0.0833333358,0.2347080559,0.3591167629,199.0,0.079056941,1.8504408598,987.7490234375,0.1068347171,1124.7491455078,0.1181559488,4.2514147758,2.1822471619,0.0,0.0,0.1417096108,105.1999969482,21.5677051544,9.2865495682,0.0,10.5155553818,0.0,4.6799998283,-0.1047030836,0.3810387254,0.0,19.3642997742,0.0,2.8122153282,0.0471391343,2.5343999863,0.8261325955,0.7051630616,27.0876274109,-0.0029969953,0.0,22.1403484344,0.0215165745
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0129714888,4.6923584938,1.0,1.3032940626,0.0,289.0199890137,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,464.6117553711,0.0240562614,502.6448974609,0.0518340394,1.6509636641,1.6509636641,0.0,0.0,0.0551652946,52.0400009155,9.7199764252,5.8538007736,0.0,7.1111111641,1.1447142363,2.7222223282,-0.0140979458,0.3238959312,1.5,9.3323707581,0.0,2.0759329796,-0.0040301164,1.7041419744,0.7600796819,0.5267806053,12.6647405624,-0.022219846,0.0,10.8309259415,0.0481125228
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.007311827,17.6604595184,5.0,3.126283884,0.2041241527,1294.0300292969,5.8336420059,0.0,0.8147745728,0.0680413842,0.1841952801,290.0,0.0,1.3688784838,985.0686645508,0.0240562614,1079.2259521484,0.0579334497,4.9223866463,1.6881181002,0.9825931787,0.0,0.3514854312,46.5299987793,20.3234062195,8.3525381088,0.5,16.0555553436,5.7455353737,6.9632000923,-0.1763280779,1.372680068,4.0805959702,19.3283672333,0.3333333433,3.6745009422,0.0063855206,5.2674899101,2.0301959515,1.709105134,27.434928894,0.0134964166,1.0,27.3209190369,0.1442139596
InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.0124663915,35.3283691406,2.0,7.786904335,0.2357022613,2284.0200195313,9.4020280838,0.0833333358,1.0850424767,0.4288553596,0.9743741155,349.0,0.0721687824,4.8759732246,1894.3394775391,0.3274935186,2376.1042480469,0.701946497,10.5026302338,5.0260977745,0.1666666716,0.0,0.2011665404,37.2999992371,22.5489387512,19.4902648926,0.1000000015,14.5833330154,4.7633213997,4.7468771935,-0.0481378734,1.9297162294,3.4982700348,24.6641845703,0.0,14.9557294846,-0.0523830168,1.9262782335,2.3944540024,4.9886350632,40.3283691406,0.0014118288,0.0,45.9925537109,0.7589976788
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,-0.0283710696,47.578338623,8.0,5.6417179108,0.0962250456,2779.0700683594,10.2597179413,0.1924500912,1.4961937666,0.3832766414,0.5941160321,554.0,0.1272402257,3.1463067532,1697.3542480469,0.2253660858,1977.1695556641,0.3014872968,4.4938993454,7.2435731888,1.3926291466,0.0,0.830437839,96.3000030518,32.0068016052,12.5630760193,1.0459115505,23.2806129456,4.4201803207,9.6668653488,-0.4249376655,1.3501250744,7.8706860542,31.155292511,1.7762078047,10.0242471695,-0.0189009532,4.9507436752,2.4602150917,3.0739564896,47.1987838745,0.0220991708,2.0,54.3528060913,0.4705624282
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,-0.0113057094,8.9962759018,0.0,1.7948639393,0.0,290.0199890137,3.8018717766,0.0,0.0833333358,0.1513747126,0.2821175456,108.0,0.0,1.4370442629,552.5162353516,0.0532932952,629.0671386719,0.0708615333,6.6319756508,1.6509636641,0.0,0.0,0.2628971636,26.2999992371,12.5489377975,8.442111969,0.0,7.6388888359,0.0,3.1640625,-0.1567465514,0.2199131995,0.0,12.9962759018,0.5,2.7110645771,0.0508396067,1.6000000238,0.6220084429,0.4419868588,18.1028366089,-0.0131265456,1.0,15.6604595184,0.0240562614
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,-0.0002181152,37.3283691406,1.0,7.1004743576,0.2270620763,1939.0200195313,9.7725429535,0.0721687824,1.2212404013,0.4597757757,1.0686223507,399.0,0.0721687824,5.0547513962,1874.5985107422,0.347061187,2345.3486328125,0.7124539614,12.3649597168,6.6319756508,0.25,0.0,0.1589227915,40.4599990845,23.5489387512,21.3989067078,0.1000000015,15.5232000351,4.5849394798,5.25,-0.0552764796,1.5614204407,2.3095743656,25.6641845703,0.0,14.6849966049,-0.0211416986,2.1111111641,2.3372950554,4.2985248566,41.6604614258,-0.002750511,0.0,48.3246421814,0.7262526155
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0031471748,7.9373011589,2.0,0.82510674,0.0,252.0500030518,2.198584795,0.0,0.0,0.0,0.0,72.0,0.0,0.1178511307,274.3177185059,0.0,274.0279541016,0.0,0.5,0.0,0.0,1.0,0.2530936003,73.1299972534,12.0433835983,2.0,0.6694329381,9.0,0.7071067691,4.8395061493,-0.0632299185,0.2705208063,0.3333333433,9.9100084305,0.0,0.922589004,-0.0784322098,4.5,0.5773502588,0.2548547387,11.0482978821,0.015835898,0.0,10.6565818787,0.0
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InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,-0.0146148819,8.7263803482,0.0,1.2839311361,0.0,184.0299987793,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,496.2568969727,0.0240562614,538.678894043,0.0550550148,1.6509636641,1.6509636641,0.0,0.0,0.1013547108,52.0400009155,17.4327297211,5.8538007736,0.0,7.1111111641,0.0,2.7222223282,-0.0194577929,0.355648905,0.0,11.2841081619,0.0,2.0759329796,-0.0227998719,1.7041419744,0.7600796819,0.4858293533,16.5682163239,-0.0152000021,0.0,14.9282035828,0.027777778
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,-0.0067464518,27.4951095581,1.0,3.5273427963,0.0,1059.0400390625,8.0090055466,0.0,0.2539339066,0.2347080559,0.3584137559,483.0,0.0,3.2943081856,1435.3494873047,0.0741894543,1655.5261230469,0.0870464593,17.3592090607,3.1026716232,0.0,0.6324555278,0.1254203767,45.5600013733,23.8544330597,19.26603508,0.0,16.84375,1.796233654,8.203125,-0.063168928,0.4908124804,0.8462594151,25.5781955719,0.0,5.3650708199,0.0261276551,4.3083901405,1.0759091377,1.0459208488,33.7167625427,-0.0282977726,0.0,34.8274803162,0.0760234967
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0794850513,37.8409767151,1.0,3.5016577244,0.0,938.0599975586,8.2789011002,0.0,0.4239461422,0.2069302648,0.4358823895,432.0,0.0,3.5574526787,1460.6409912109,0.0726673752,1714.1809082031,0.1186474562,8.9295759201,6.7234773636,0.0,0.5773502588,0.2740235925,87.2799987793,26.4033718109,17.8824920654,0.5952754021,17.8111991882,1.4901704788,7.9200000763,-0.0079086833,0.6109823585,1.4991840124,27.2975673676,0.0,8.2508716583,-0.1481829882,4.1587901115,1.5992923975,1.1345865726,38.4323196411,-0.0568680018,0.0,41.7340431213,0.0827620327
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,2.0,0.4545686543,0.3535533845,19.0400009155,1.0606601238,0.0,0.0,0.0,0.0,24.0,0.0,0.0,100.3887939453,0.0,92.6189575195,0.0,0.0,0.0,0.0,0.0,0.3384953141,0.0,18.2188854218,0.0,0.0,6.0,0.0,1.6326531172,-0.1477178782,0.1785203367,0.0,8.6970930099,0.0,0.0,-0.0974597111,5.3333334923,1.5606601238,0.1718108058,15.2032251358,0.0759299248,0.0,14.0070428848,0.0
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0876747817,56.2303924561,2.0,4.9979529381,0.0,2494.0600585938,9.8983650208,0.0641500279,0.4036659002,0.3768235147,0.725091517,680.0,0.0279508494,5.1755490303,2140.6865234375,0.134080708,2554.412109375,0.2152390927,14.8815784454,11.463593483,0.5,0.0,0.5374494791,82.6900024414,34.9599075317,30.4315414429,1.4708414078,24.638671875,4.1667060852,11.2276544571,-0.1878739744,1.0319026709,4.5379910469,34.4087104797,0.0,11.209862709,-0.0103799021,6.292509079,2.4047441483,1.8157793283,49.9277038574,-0.1430160105,1.0,50.8208618164,0.1754643768
InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,-0.0186759848,53.1272735596,6.0,5.6314845085,0.2886751294,1798.0699462891,9.9790840149,0.1924500912,2.1867830753,0.3832766414,0.5941160321,330.0,0.1272402257,3.4538354874,1618.4118652344,0.2253660858,1959.9549560547,0.3014872968,4.1308517456,5.6882185936,0.908560276,0.0,0.8281776309,96.3000030518,28.0068016052,9.9464664459,1.4867477417,17.8111991882,2.381221056,6.0637497902,-0.3754433692,1.5061266422,4.9270749092,28.155292511,2.1665477753,14.3357944489,-0.0135768084,2.8061225414,2.872304678,3.6211569309,46.5308761597,-0.0446508452,2.0,55.6848983765,0.7065184116
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,-0.0412510037,17.0448513031,3.0,1.9127939939,0.0,385.0799865723,5.5094223022,0.2357022613,0.2845177948,0.3525591791,0.3853797615,244.0,0.0840206891,1.6986192465,685.5991821289,0.0795777291,779.3348388672,0.0529007539,3.1932263374,0.825481832,0.0,1.3374806643,0.5094245672,107.1500015259,20.5378284454,5.4799137115,0.5503212214,12.4567470551,0.0,5.5576558113,-0.2638988197,0.2734458447,0.0,20.460308075,0.7937005162,2.6621813774,-0.0846107677,3.25,1.1064931154,0.4775949419,28.6186122894,0.2057197988,1.0,23.175151825,0.0229262412
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,-0.0046212613,2.3320920467,1.0,0.249296993,0.0,91.0199966431,0.8660253882,0.0,0.0,0.0,0.0,31.0,0.0,0.0,146.1115112305,0.0,129.7734069824,0.0,0.0,0.0,0.25,0.0,0.2498921156,26.2999992371,7.5489382744,0.5,0.0,6.0,1.1547005177,3.2000000477,-0.1497240514,0.0833333358,1.1547005177,5.9962759018,0.5,0.0,0.0409824811,5.3333334923,0.4082483053,0.0481125228,6.7707448006,-0.0115832202,3.0,3.3320920467,0.0
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,-0.0312455501,13.4948320389,2.0,1.4280598164,0.0,469.0400085449,3.4679877758,0.0,0.0,0.0833333358,0.1178511307,171.0,0.0,1.1026867628,612.1735229492,0.027777778,660.2623291016,0.0252291188,4.2514147758,0.9654893875,0.0,0.0,0.310905695,65.3399963379,15.2689142227,6.7440257072,0.0,11.0769233704,1.5085440874,5.671875,-0.2048461586,0.2072764188,0.5723571181,14.4948320389,0.1428571492,1.8121938705,0.0651179329,4.1522493362,0.8164966106,0.29252249,18.7955665588,-0.0096387519,0.0,15.4948320389,0.0
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,-0.0144465305,27.9962768555,7.0,4.4654970169,0.2041241527,2584.0200195313,7.0139522552,0.0,0.3678511381,0.0589255653,0.2184433639,569.0,0.0,2.6497395039,1637.8659667969,0.0441941731,1798.3170166016,0.158098042,10.9012756348,1.9700837135,2.0915675163,0.0,0.283362031,26.2999992371,25.5489387512,12.6900701523,0.0,22.0416660309,11.4316015244,10.87109375,-0.1777682006,1.6227189302,6.3576922417,24.9962768555,0.5,5.3940372467,0.0595415756,8.7923879623,2.3896286488,2.2913756371,33.7707443237,-0.0149074355,1.0,31.6641845703,0.2252618968
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,-0.2254374474,30.5556964874,2.0,2.5945868492,0.0,512.0800170898,5.5097494125,0.2357022613,0.25,0.2874574661,0.4640416205,270.0,0.1130776331,2.2708842754,1015.9661254883,0.1112818047,1167.3269042969,0.1138591543,1.3103706837,2.5250647068,0.5,1.2495759726,0.4386627376,115.3600006104,26.8911132813,5.6937861443,0.5,13.4320983887,0.9171321392,5.7600002289,-0.2238088846,0.5739851594,1.5443896055,24.4677867889,0.6666666865,3.8432080746,-0.0849646777,3.4844443798,1.4457057714,0.7559168935,35.2422065735,0.2469343245,0.0,28.0728435516,0.02399862
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,-0.0777530223,15.0448522568,1.0,1.1547832489,0.0,218.0800018311,3.9184443951,0.1178511307,0.1666666716,0.1513747126,0.2431208491,194.0,0.0340206921,1.3166297674,505.7511291504,0.0348563716,551.0542602539,0.029990809,1.6509636641,0.825481832,0.0,0.3651483655,0.4287234247,127.4300003052,18.5378284454,4.1418600082,0.5503212214,12.071428299,0.0,5.7777776718,-0.1991003454,0.213915512,0.0,17.1279373169,0.7937005162,1.809592247,-0.1357632577,4.3878116608,1.1123723984,0.2652790248,23.1200561523,0.246946618,1.0,18.344783783,0.0087841051
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,-0.0490519926,5.9034748077,2.0,0.7011891603,0.0,91.0199966431,0.9571067691,0.0,0.0,0.0,0.0,38.0,0.0,0.0,264.4690856934,0.0,232.8703460693,0.0,3.9654064178,0.0,0.0,0.0,0.0981695801,0.0,21.4255065918,0.0,0.0,6.0,0.0,5.0,-0.0503204875,0.0,0.0,8.9034748077,0.0,0.0,-3.27980269503314e-05,5.3333334923,0.0,0.0,7.9034748077,0.0264205374,0.0,6.9034748077,0.0
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,-0.0023347437,12.6644620895,2.0,2.9746587276,0.0,1609.0300292969,3.7474002838,0.0,0.0,0.0,0.0,319.0,0.0,0.9154034257,732.1090698242,0.0,717.3811645508,0.0,17.1586456299,0.0,0.0769230798,1.0,0.0618683212,32.6699981689,17.4944458008,0.0,0.0,16.0,4.0027165413,13.0666666031,-0.0366798937,0.1414213628,0.0,16.2458248138,0.0,0.246399641,0.0339780115,13.0,0.2886751294,0.1577350199,16.0520210266,-0.0256960653,0.0,14.9965543747,0.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0912870914,0.0,24.0100002289,0.5,0.0,0.0,0.0,0.0,14.0,0.0,0.0,80.1797943115,0.0,62.9938240051,0.0,1.0,0.0,0.0,0.0,0.0975515917,23.7900009155,4.3599882126,0.0,0.0,4.0,1.4142135382,3.0,-0.0246754568,0.0,0.0,3.1661851406,0.0,0.0,-0.0208298843,4.0,0.0,0.0,2.1661851406,-0.0032704575,1.0,1.1661852598,0.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0800224319,11.8469696045,0.0,0.6432700753,0.0,106.0800018311,2.4585447311,0.0,0.1666666716,0.0,0.0,81.0,0.0,0.1924500912,273.6024475098,0.0,281.4533691406,0.0,0.0,0.0,0.0,2.3784141541,0.1578584015,114.3700027466,14.1233472824,0.0,0.7211247683,10.0,0.0,4.760330677,-0.091661036,0.1931695044,0.5,12.0451154709,0.0,1.4807981253,0.1033010334,4.4800000191,0.8796527982,0.265360415,15.0133867264,-0.1458952576,0.0,13.1006908417,0.0250000004
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0164319053,20.448923111,6.0,4.2694959641,0.0,419.049987793,3.4815158844,0.0,0.1924500912,0.055555556,0.2059503794,91.0,0.0,0.9937934875,931.0328979492,0.1290994436,1045.9973144531,0.4450333714,0.0,1.5,0.75,1.0,0.105320245,83.2699966431,24.7499504089,0.0,0.0,9.0909090042,0.0,3.5999999046,-0.0814521536,1.5651476383,4.326748848,18.9249649048,0.0,3.2416894436,0.0874128342,1.9753086567,0.8961623907,2.3369886875,33.2520294189,-0.0600733235,0.0,23.7292385101,0.1632993221
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0275278315,18.1909141541,2.0,3.0034515858,0.0,631.0300292969,6.0187020302,0.0785674229,0.3583049774,0.3611111045,0.6679276228,186.0,0.0279508494,3.0003650188,1001.186706543,0.119307816,1202.4605712891,0.1839441806,4.5087976456,7.2428865433,0.0,0.0,0.1377823055,,16.0799636841,10.8201303482,0.0,10.1730108261,1.0439745188,3.785599947,-0.0926840603,0.5573014617,2.1442613602,17.8309268951,0.0,6.3592123985,0.0620211847,1.645714283,1.0769033432,1.160639286,26.717086792,-0.0525816344,1.0,25.828037262,0.114944689
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0167278331,15.0482978821,3.0,2.1678545475,0.0,690.049987793,4.5078806877,0.0,0.1178511307,0.1020620763,0.0589255653,231.0,0.0,1.1349679232,709.0759887695,0.0248451997,761.5834350586,0.014344383,7.298304081,1.0,0.0,0.7559289336,0.203396216,65.7900009155,17.6289024353,6.5507102013,0.1428571492,13.0666666031,1.3839972019,7.3024692535,-0.0900159851,0.3289335072,0.3651483655,16.9102878571,0.0,1.7427090406,0.0335724689,5.0399999619,0.6910440326,0.5373572111,20.048576355,-0.0626706108,0.0,19.3252010345,0.0304290317
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InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-4.79899244965054e-06,58.8057632446,0.0,3.4434306622,0.0,37.0600013733,4.976067543,0.0,0.6666666865,0.0370370373,0.2222222239,102.0,0.0,0.8293446302,991.5759277344,0.015625,1146.2686767578,0.0955731347,0.0,9.1254653931,0.0,0.0,0.3439757228,20.2299995422,51.3382377625,0.0,0.0,10.0833330154,0.0,3.3950617313,-0.0017289914,0.7645850778,0.0,22.0907783508,0.0,7.019657135,-0.1700844914,1.5625,1.1547005177,2.303845644,38.1815567017,-0.0847692788,0.0,77.8965454102,0.3848151267
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0335234068,8.3841133118,2.0,1.1033102274,0.0,199.0399932861,3.0985183716,0.0,0.1178511307,0.1020620763,0.0589255653,90.0,0.0,0.5690355897,412.5253295898,0.0248451997,443.5643310547,0.0111111114,3.9654064178,0.0,0.0,1.4142135382,0.1226049438,45.5600013733,11.8544330597,2.1491398811,0.0,8.1000003815,1.0162655115,4.0,-0.0842245668,0.1577350199,0.5,11.5781946182,0.0,1.3737734556,0.0687755942,2.2857143879,0.402368933,0.2935028076,13.7443799973,-0.0674891174,0.0,12.8550987244,0.0258198883
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InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-0.2620586455,30.9851036072,8.0,3.8579616547,0.0,2473.0500488281,7.2820954323,0.1178511307,0.1666666716,0.2222222239,0.3122854531,644.0,0.0294627827,3.1744322777,1229.5949707031,0.0548540242,1352.0209960938,0.0733043998,14.9108333588,3.3019273281,0.0625,0.0,0.8761282563,46.1500015259,27.8723449707,11.9529457092,0.0,20.3136005402,3.9379508495,12.368888855,-0.5283897519,0.321975261,1.0450431108,28.3209190369,0.0,3.8875977993,-0.088607423,7.4243974686,0.6666666865,0.7364990115,34.0953903198,0.3687128127,0.0,32.8735809326,0.055555556
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,-0.1334041953,30.6572933197,4.0,3.4075636864,0.1178511307,1469.0300292969,6.5725212097,0.0,0.4886419475,0.2041241527,0.1020620763,296.0,0.0,2.3783314228,1300.5103759766,0.0569202155,1481.2889404297,0.0284601077,14.7575902939,0.5,0.7211247683,0.1666666716,0.3293245733,,21.4944458008,8.0935258865,0.0,16.371881485,6.1899409294,7.8520407677,-0.174326092,0.8442659974,1.4422495365,22.4951095581,0.0,6.1916780472,-0.1041521728,4.4963264465,1.3896895647,1.4630254507,29.9931087494,0.230463475,0.0,31.601764679,0.1645010412
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InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,-0.1393935531,123.2766876221,3.0,9.9060621262,0.7814744115,5059.169921875,19.8502044678,0.0,1.6904885769,0.4138605297,0.8468386531,2639.0,0.0,10.151807785,4515.9760742188,0.1453347504,5351.654296875,0.2694234848,19.229757309,17.0322761536,0.2342689931,0.0,0.957324028,243.4299926758,81.5679016113,40.294418335,4.2631082535,43.5754089355,6.3675489426,18.0926647186,-0.3706892133,2.4423377514,5.8851318359,89.0658493042,0.7089476585,22.8998527527,0.0398161225,10.9936227798,6.6736111641,4.1320590973,113.9701385498,0.0326639935,0.0,120.7092590332,0.4016626179
InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,-0.0532918349,27.3249225616,1.0,3.0005421638,0.0,655.0300292969,6.6439223289,0.0641500279,0.3238015175,0.3969684243,0.7192129493,274.0,0.03125,3.4133841991,1200.4599609375,0.1367605776,1445.3465576172,0.1948262006,7.3152799606,8.9073610306,0.0,0.0,0.2663609385,49.6599998474,19.9089260101,17.4995098114,0.1428571492,13.0050001144,1.1029647589,5.1747918129,-0.1074958816,0.514241755,1.6341785192,20.9965553284,0.0,7.739127636,-0.00092997,2.4000000954,1.3491536379,1.0362104177,31.0482978821,-0.0096487971,1.0,30.9928302765,0.0919627845
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,-0.0537903719,17.7124824524,1.0,2.3162307739,0.0,602.0399780273,4.7642636299,0.0,0.343418926,0.1020620763,0.0589255653,168.0,0.0,0.8961826563,723.6333007813,0.032075014,799.9030761719,0.0185185187,6.0836434364,2.3811016083,0.3333333433,1.0,0.1434769779,52.9000015259,16.268913269,5.8852672577,0.200000003,12.071428299,1.9144535065,5.7777776718,-0.0505203567,0.4353018999,2.6207413673,15.5779161453,0.0,3.6338419914,-0.012016682,3.2727272511,0.7872691154,0.9898523688,19.882390976,0.0197955016,0.0,21.7124824524,0.1248451993
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,-0.2794521153,36.2425765991,3.0,2.7058634758,0.2886751294,245.1100006104,6.8702960014,0.2357022613,0.862372458,0.2874574661,0.4640416205,353.0,0.1130776331,2.4961793423,990.6127319336,0.1071086675,1159.6524658203,0.1117725894,1.3103706837,3.3865456581,0.0,0.3380616903,0.8094550967,132.6799926758,34.8117256165,5.8710155487,0.5129927993,16.371881485,0.0,6.4058270454,-0.4313082695,0.5200625062,0.0,29.0190601349,0.7539474368,5.2497382164,-0.1331362128,4.25,2.6076071262,0.806065321,48.0468826294,0.2980811298,1.0,39.6226654053,0.045427192
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,-0.1268329471,10.5847434998,2.0,0.63936764,0.0,124.0599975586,2.1266524792,0.0,0.1666666716,0.0,0.0,63.0,0.0,0.0,241.7431182861,0.0,245.4574127197,0.0,1.0,0.0,0.0,1.0,0.266876936,76.75,13.1309461594,0.8164966106,0.25,9.0,0.0,4.8395061493,-0.1350366026,0.1207106784,0.0,10.3258867264,0.0,0.8047378659,0.0543853454,3.555555582,0.5,0.2035616487,12.1007270813,-0.0157875139,0.0,12.0867547989,0.0158113874
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,-0.0096966615,31.9696884155,4.0,3.1212286949,0.0,1027.0600585938,5.720199585,0.0,0.3190355897,0.0833333358,0.1070380881,317.0,0.0,1.9307055473,1175.7127685547,0.027777778,1289.5498046875,0.0320644565,11.5771121979,2.1025788784,0.0,0.0,0.4315318763,66.5599975586,36.6944198608,10.9631490707,0.5,17.0526313782,0.0,9.03125,-0.1741605848,0.4747458994,0.0,24.2323989868,0.0,3.6958076954,-0.1677924693,5.8775510788,1.1064931154,0.9102525711,30.3392391205,0.1779818833,1.0,32.1542167664,0.0587843731
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.0,19.0100002289,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,36.8776245117,0.0,25.1212348938,0.0,0.0,0.0,0.0,0.0,0.0702685863,0.0,4.5020442009,0.0,0.0,3.0,1.0,2.0,-0.0280794371,0.0,0.0,2.581785202,0.0,0.0,-0.0070548556,0.0,0.0,0.0,1.5817850828,0.0,2.0,0.0,0.0
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InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0839372277,11.6841993332,4.0,1.1795716286,0.0,397.0599975586,3.0562953949,0.0,0.1666666716,0.0,0.0,135.0,0.0,0.571272254,409.2414550781,0.0,417.4698791504,0.0,0.5,1.1052094698,0.0,0.0,0.4686594605,98.9899978638,15.8178520203,2.9416828156,1.252307415,12.0,0.7071067691,6.5088758469,-0.0817853287,0.316413492,0.9654893875,13.0482978821,0.0,0.9906303883,-0.2676793933,6.25,0.8796527982,0.3233255744,16.0445728302,0.0928576365,0.0,16.3720760345,0.0210818518
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.1030924842,45.5007095337,4.0,4.4684996605,0.0,1384.0699462891,9.1300973892,0.0962250456,0.4722019732,0.3152352571,0.6429315209,513.0,0.0250000004,3.824798584,1749.5382080078,0.0907389522,2051.8737792969,0.1547045708,2.4033741951,7.6544680595,0.8555420637,0.0,0.6351485848,93.4100036621,33.531124115,11.2818155289,0.0,18.7810649872,3.2720489502,8.131483078,-0.3063363433,0.8084338903,6.7122049332,34.2214508057,0.308606714,8.716178894,-0.0552581325,4.0655999184,1.6707282066,1.6599715948,46.4125518799,-0.0315533727,0.0,51.0500640869,0.1362047493
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,2.0,0.1515228748,0.3535533845,19.0400009155,1.0606601238,0.0,0.0,0.0,0.0,24.0,0.0,0.0,50.2172050476,0.0,48.1998252869,0.0,0.0,0.0,0.0,0.0,0.4072121084,0.0,12.0081768036,0.0,0.0,6.0,0.0,1.6326531172,-0.1547962427,0.1785203367,0.0,7.3271403313,0.0,0.0,-0.1616647393,5.3333334923,1.5606601238,0.0572702661,13.833272934,0.1128549352,0.0,7.5061326027,0.0
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InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,-0.0056640813,28.8032245636,2.0,3.6277871132,0.4082483053,783.049987793,6.2237029076,0.2357022613,0.8737001419,0.5345178246,0.6119661927,292.0,0.2314550281,1.7976647615,1129.8273925781,0.3630804121,1334.7259521484,0.3321371675,4.2514147758,1.7710301876,0.5,0.0,0.4441135526,46.5299987793,35.7489128113,8.6646566391,0.5,14.4099721909,1.9905358553,4.8355555534,-0.1889065951,2.2588527203,2.0078897476,24.231842041,0.6666666865,5.3822050095,-0.1510791332,3.3217992783,2.8782706261,2.3336129189,45.6188163757,0.1687246114,1.0,31.4449653625,0.2481546998
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,-0.0012202695,6.3283677101,2.0,1.2406409979,0.0,268.0299987793,1.991563797,0.0,0.1666666716,0.0,0.0,43.0,0.0,0.0,253.1206359863,0.0,247.8691864014,0.0,0.5,0.0,0.25,0.0,0.0652778372,45.8199996948,9.9089260101,2.0,0.5,8.0,2.3094010353,3.9375,0.0070209564,0.1721325964,1.0,8.2731170654,0.0,0.3333333433,-0.0229397994,2.8125,0.5,0.4244661927,9.7710237503,-0.015499806,0.0,9.6607379913,0.0215165745
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0248940159,8.7127532959,2.0,1.7044349909,0.0,70.0299987793,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,310.0862731934,0.0,289.1839599609,0.0,0.5,0.0,0.0,0.0,0.1493640989,0.0,29.1382598877,2.0,0.0,6.0,0.0,3.2000000477,-0.0248940159,0.3273268342,0.0,10.8552122116,0.0,0.0,-0.0746820495,3.0,0.2886751294,0.7423074841,12.8069496155,0.0,0.0,23.3289813995,0.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0113490187,51.1818656921,0.0,4.3894534111,0.0,257.049987793,6.6773824692,0.0,0.5959670544,0.1235969365,0.3741081655,220.0,0.0,2.2792191505,1508.6916503906,0.0448895954,1767.8701171875,0.1478676051,3.8385195732,9.3332586288,0.0,0.0,0.2261030376,0.0,55.5637664795,12.6144657135,0.0,13.4320983887,0.0,5.3254437447,-0.0364360586,0.8968744278,0.0,27.7586860657,0.0,7.5977716446,-0.1090848297,2.5599999428,1.3209203482,2.4521243572,45.5173721313,0.0424018688,0.0,75.5591125488,0.3685990572
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.2308127284,44.1858177185,0.0,3.4498536587,0.0,834.0700073242,8.6116342545,0.0,0.622659564,0.1689578593,0.5330114365,368.0,0.0,4.1134428978,1322.0717773438,0.0618999414,1593.6826171875,0.1143441796,2.6010227203,15.1241436005,0.0,0.0,0.730861187,127.4499969482,27.4212837219,15.9185342789,2.4663667679,16.84375,0.0,6.4814815521,-0.1269533187,0.687337935,0.0,26.6567363739,1.4171446562,11.1309700012,-0.2513074577,3.1653478146,1.9612092972,1.3130549192,41.3134727478,-0.1465275437,0.0,48.6331558228,0.1153763682
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0287821013,13.4354858398,0.0,1.4371294975,0.0,268.0400085449,3.9349188805,0.0,0.2323078066,0.1020620763,0.0589255653,127.0,0.0,0.7491334081,535.9420776367,0.032075014,586.6622924805,0.016037507,6.0836434364,1.0,0.0,1.0,0.1796764582,49.7400016785,14.2689142227,4.7451028824,0.25,10.0833330154,1.0542114973,4.8888888359,-0.0850052238,0.2289768755,0.8164966106,13.5779161453,0.0,2.4814651012,0.0551848859,2.7777776718,0.5948190093,0.4179237783,16.9375801086,-0.0864850506,1.0,17.7124824524,0.0356269293
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.1941902488,15.2093982697,5.0,1.5891519785,0.0,544.0399780273,3.0808801651,0.0,0.0,0.0680413842,0.1841952801,114.0,0.0,1.3363314867,479.6164245605,0.0226804614,520.1240844727,0.0546201803,0.0,2.3811016083,0.5723571181,0.0,0.5822138786,44.7599983215,15.0978765488,2.3094010353,0.0,10.0833330154,0.9449408054,4.296875,-0.3985488713,0.4142664373,4.4400792122,14.3246440887,0.825481832,2.4367718697,0.2492559999,3.515625,1.1897226572,0.4642618299,20.9801425934,-0.2524398267,1.0,14.9925518036,0.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0368215442,42.5695838928,4.0,4.4885869026,0.0,1180.0699462891,6.8019385338,0.0,0.2323078066,0.1360827684,0.3484617174,372.0,0.0,2.7240991592,1548.8341064453,0.0535190441,1760.3946533203,0.1415390074,2.6414282322,6.0696387291,0.3333333433,0.0,0.4769934118,99.0199966431,37.4694099426,10.0409135818,0.5,17.3553714752,2.3599524498,8.0222225189,-0.2760396302,0.885725677,3.8293874264,28.9526023865,0.0,5.5857787132,0.1066766456,5.2897958755,1.6999907494,1.5661273003,43.2802772522,-0.1564878523,2.0,43.0176963806,0.104443647
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,-0.0129277408,10.328368187,3.0,1.817563653,0.25,486.0100097656,2.6068329811,0.0,0.0,0.0589255653,0.2357022613,70.0,0.0,0.8880711794,578.7680053711,0.0360843912,642.9369506836,0.1229845658,1.5,0.5,0.9449408054,0.0,0.1242637783,17.0699996948,10.7744693756,4.1601676941,0.0,8.1000003815,3.5716524124,2.5599999428,-0.0354303122,1.4945642948,2.401873827,10.3320922852,0.0,3.2503829002,-0.0288949125,2.2857143879,1.7844570875,1.1410108805,15.6641836166,0.0151210744,0.0,11.6641836166,0.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0343445726,7.7707448006,0.0,1.3561525345,0.0,199.0299987793,3.5518717766,0.1178511307,0.0833333358,0.2347080559,0.330230087,86.0,0.0294627827,1.2362112999,427.274810791,0.0580769517,490.9989013672,0.058547169,2.4494898319,1.6509636641,0.0,0.0,0.4234502614,38.6899986267,12.3234071732,6.8981790543,0.0,6.6942148209,0.0,2.5599999428,-0.2689285576,0.1923867315,0.0,12.6604595184,0.4472135901,2.2396600246,0.0918945372,1.2409971952,0.6220084429,0.3432716727,17.7670211792,-0.0764918774,0.0,12.9925518036,0.013888889
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,-0.0342541374,10.5227279663,4.0,2.4559230804,0.0,566.0399780273,3.7827239037,0.0,0.2721655369,0.055555556,0.2059503794,99.0,0.0,0.9227980971,572.9426879883,0.0333333351,638.0223999023,0.1149071231,0.5,0.5,0.908560276,1.0,0.1574539542,35.9099998474,12.8544330597,2.3094010353,0.0,9.0909090042,2.080083847,3.5999999046,-0.0850270092,0.6142195463,3.3019273281,12.7443799973,0.0,3.4356524944,-0.0320557952,1.9753086567,0.8679787517,1.4045219421,16.8829479218,0.0512915142,0.0,16.6889133453,0.2108185142
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0949089006,14.541768074,0.0,1.2818665504,0.0,214.0399932861,3.3485534191,0.0,0.2041241527,0.0833333358,0.1070380881,89.0,0.0,0.702221036,433.4042053223,0.027777778,477.5531311035,0.0237628296,3.9654064178,1.0,0.0,0.0,0.2497704327,55.0499992371,13.6833953857,4.2982797623,0.5,9.0909090042,1.0162655115,4.1326532364,-0.0751471147,0.1607430875,0.8164966106,12.9373016357,0.5,2.5876421928,-0.0701965541,2.2145328522,0.6360827684,0.3470622897,16.4352073669,-0.0283223838,0.0,16.8783874512,0.0259728022
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,69.986946106,0.0,4.0044116974,0.0,12.0600004196,4.976067543,0.0,0.6666666865,0.0370370373,0.2222222239,102.0,0.0,0.8293446302,1112.0291748047,0.015625,1287.0638427734,0.1063025072,0.0,9.1254653931,0.0,0.0,0.2987281978,0.0,58.2765197754,0.0,0.0,10.0833330154,0.0,3.3950617313,0.0,0.8504200578,0.0,23.7104244232,0.0,7.019657135,-0.1493640989,1.5625,1.1547005177,2.7789914608,41.4208488464,-0.0746820495,0.0,90.6973724365,0.4821428657
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0004799037,18.9928302765,0.0,2.1421632767,0.0,519.0300292969,5.1252417564,0.0,0.1360827684,0.1513747126,0.2513756454,194.0,0.0,2.0926449299,846.2150268555,0.0518340394,968.2645263672,0.0675251037,8.7370290756,3.1473453045,0.0,0.0,0.2977082729,41.8199996948,16.9089260101,11.1401453018,0.0,11.484375,1.0757677555,5.3650794029,-0.271495074,0.2552525103,1.0162655115,17.3286457062,0.5,3.9710812569,0.2121368498,2.7654321194,0.7580912113,0.5703378916,23.5455856323,-0.0975995958,0.0,23.1587371826,0.0410666056
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,-0.0159243532,30.6373195648,4.0,3.2045097351,0.0,1102.0500488281,5.2708568573,0.0,0.0833333358,0.0833333358,0.1070380881,343.0,0.0,2.0522091389,1153.2227783203,0.027777778,1251.4039306641,0.0320644565,15.6577882767,0.6850067377,0.0,0.0,0.3837138414,40.5400009155,36.3344345093,10.6466913223,0.5,17.0526313782,0.0,9.8336486816,-0.1779909134,0.3687398434,0.0,24.0662136078,0.0,2.7220163345,-0.0983399823,6.8165678978,0.9457057714,0.7437485456,29.0068683624,0.133934468,1.0,28.8810997009,0.0372678004
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,-0.0238798298,3.8303692341,2.0,0.8391122818,0.0,140.0399932861,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,265.9902648926,0.0304290317,278.5211181641,0.0136082759,3.9654064178,0.0,0.0,1.0,0.1474818736,41.9000015259,10.2689142227,0.0,0.0,6.125,0.0,3.1111111641,-0.0556828603,0.0577350259,0.0,9.9651975632,0.3333333433,0.4927992821,-0.0484479927,1.7999999523,0.2041241527,0.0977283865,11.2696714401,0.0549362823,0.0,8.9372091293,0.0
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,-0.0312727019,26.7419090271,1.0,3.3090133667,0.2886751294,644.049987793,7.4384279251,0.0785674229,0.8040107489,0.3735969365,0.6281752586,342.0,0.0441941731,3.4092197418,1184.4871826172,0.1538961083,1427.4963378906,0.2199376374,9.7283735275,5.931661129,0.0,0.0,0.503978014,29.1000003815,25.6405887604,17.9952964783,0.0,14.9173555374,0.0,5.6528925896,-0.2224877775,0.6169664264,0.0,24.4098186493,0.0,7.1666021347,-0.212783128,3.1224489212,2.3797726631,1.1683001518,40.6356010437,0.2329902351,1.0,37.5196762085,0.1016293392
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,-0.2428369969,43.3010635376,0.0,3.1294419765,0.0,499.049987793,7.7895665169,0.0,0.6568276882,0.1657312959,0.4539051354,250.0,0.0,3.6504709721,1242.8258056641,0.0614449754,1529.0877685547,0.1164510772,3.8198368549,17.2629127502,0.0,0.0,0.5021912456,94.8300018311,22.8723449707,14.0497217178,2.2098853588,13.9591836929,0.0,5.080078125,-0.0496892892,0.5564007759,0.0,22.6604595184,0.0,12.75440979,-0.0316865593,2.0860118866,1.5431425571,1.2471339703,35.3209190369,-0.1738053858,0.0,44.0879402161,0.1359832436
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,-0.2713917792,23.6017208099,6.0,1.9253698587,0.3535533845,436.1000061035,4.5567259789,0.0962250456,0.2878633738,0.2198219895,0.3221042752,205.0,0.0288675129,1.4019893408,560.5705566406,0.0621898733,639.5974731445,0.0674257502,1.3103706837,0.5,0.0,0.8164966106,0.6712301373,,27.3771915436,2.9416828156,2.1763763428,14.0625,0.908560276,5.5576558113,-0.5136448741,0.4837091267,1.1547005177,28.1771411896,1.6109850407,3.8999211788,0.1829884946,4.4236111641,2.4018611908,0.7200897932,32.7134857178,0.1462281346,0.0,24.7582416534,0.065390259
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InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0720535889,16.5437164307,1.0,1.1303788424,0.0,328.0700073242,3.6889836788,0.1178511307,0.2041241527,0.1513747126,0.2431208491,143.0,0.0288675129,1.0701389313,511.6899108887,0.0273437016,557.1151733398,0.0264543649,0.0,2.3811016083,0.5,1.590541482,0.4160566926,96.8300018311,15.9343976974,1.3103706837,0.0,11.0769233704,0.3333333433,5.0242214203,-0.1757300794,0.3648272753,1.2164404392,15.3815498352,0.0,2.4431755543,-0.0160318669,3.3240997791,1.0443310738,0.381218195,20.295003891,-0.1181896627,1.0,17.295003891,0.0243564975
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.1365618408,17.1028366089,4.0,2.1486902237,0.0,784.0399780273,4.6742343903,0.0,0.0,0.25,0.3535533845,280.0,0.0,1.7991137505,714.4066162109,0.0758903027,814.649597168,0.0782360137,7.438076973,1.5326188803,0.0,0.0,0.70768255,43.5200004578,19.0978755951,10.8086843491,0.0,11.1111106873,0.0,5.1041665077,-0.3065399528,0.3717850149,0.0,20.6567363739,0.0,1.8315528631,-0.1861412823,3.7692308426,0.8164966106,0.3390589058,20.6567363739,0.1156070009,0.0,20.5414905548,0.0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-2.07226748898393e-05,2.9517374039,0.0,0.9850868583,0.0,102.0100021362,1.8938468695,0.0,0.0,0.1020620763,0.1020620763,45.0,0.0,0.2041241527,338.9157409668,0.032075014,351.2762145996,0.0363696478,6.0836434364,0.0,0.0,0.0,0.0398882702,0.0,14.7127532959,3.0418217182,0.0,5.1428570747,0.0,2.34375,-0.0127770156,0.1889822334,0.0,8.9517374039,0.0,0.4082483053,-0.0066365302,1.5,0.2886751294,0.2182178944,11.9034748077,-0.0005098661,0.0,8.9034748077,0.0
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InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,-0.1207464859,100.7798233032,6.0,8.8078365326,0.1767766923,776.1099853516,5.8128409386,0.0,0.0,0.0,0.0,287.0,0.0,1.6033978462,1392.84375,0.0,1414.1875,0.0,3.1885612011,0.5,0.0,0.0,0.7751102448,54.5699996948,288.2968444824,5.5027928352,0.0,20.0,0.0,10.6875,-0.5840318799,1.883505702,0.0,63.6533355713,1.5,3.4160749912,0.4159199595,9.5625,1.7928020954,4.3253679276,85.2536849976,-0.2253397852,0.0,203.0398406982,0.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,-2.49632171289704e-06,3.0,0.0,1.035274744,0.0,200.0,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,387.9893493652,0.032075014,404.0094909668,0.0185185187,7.7323160172,0.0,0.0,0.0,0.0012121764,0.0,8.0,3.9654064178,0.0,6.125,2.0041451454,3.1111111641,-0.0002773625,0.0962250456,0.5,8.0,0.0,0.4927992821,-0.0002795044,1.7999999523,0.2041241527,0.1791524887,9.0,-4.66834135295358e-05,1.0,7.0,0.0
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.0,36.0,1.0,5.1017775536,0.0,1261.0,9.1535482407,0.0962250456,0.4772104919,0.4064720273,0.9127560258,364.0,0.0625,5.7400894165,1844.7445068359,0.1812366396,2306.7407226563,0.3519890606,14.7317943573,14.6705207825,0.0,0.0,0.0,0.0,21.0,31.6515140533,0.0,13.4399995804,2.0650312901,5.0,0.0,0.7667872906,2.3747749329,25.0,0.0,11.6416597366,0.0,1.9262782335,1.3605605364,1.9770300388,38.0,0.0,0.0,41.0,0.2072969824
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,-0.0098776864,10.9962759018,0.0,1.8170202971,0.0,397.0199890137,4.0952086449,0.1178511307,0.0833333358,0.2347080559,0.3103012145,140.0,0.0294627827,1.6045770645,621.0122070313,0.0580769517,700.1801757813,0.0647992268,5.575545311,1.6509636641,0.0,0.0,0.3455500603,18.4599990845,13.5489377975,8.8311405182,0.0,8.5917158127,1.8618652821,3.8062283993,-0.2565073073,0.2357022613,0.6694329381,14.328368187,0.0,2.3466908932,0.0878866985,1.8595041037,0.5374574661,0.4579790533,19.1028366089,0.0007842931,1.0,15.328368187,0.013888889
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,-0.0921676308,14.7821063995,0.0,2.1814160347,0.0,466.0299987793,4.9375238419,0.0,0.0,0.1666666716,0.2845177948,240.0,0.0,1.654253602,867.3635253906,0.055555556,963.7507324219,0.0702150092,8.6919021606,1.5326188803,0.0,0.0,0.226807937,35.25,23.8472099304,12.3619976044,0.0,11.484375,0.0,5.3650794029,-0.0856026188,0.42129004,0.0,18.7821063995,0.0,2.7632203102,-0.0193824787,3.5,0.9855985641,0.554505229,26.5642127991,-0.0121596577,0.0,23.5642127991,0.0
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InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,-0.0478111468,11.6610174179,4.0,1.7095928192,0.0,709.0399780273,2.7592020035,0.0,0.0,0.0,0.0,146.0,0.0,0.6969234347,479.1727294922,0.0,474.7523803711,0.0,7.8796372414,0.0,0.0,1.0,0.1420459598,52.9000015259,14.2689142227,0.0,0.1428571492,12.0,1.8757506609,9.0909090042,-0.0646494702,0.1000000015,0.0,12.5779161453,0.0,0.5226925611,0.0279550813,7.4380164146,0.2041241527,0.1822461784,12.5502986908,-0.0127619645,0.0,12.6610174179,0.0
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InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,-0.0043426985,18.3289241791,2.0,3.1979255676,0.0,1311.0300292969,4.0520949364,0.0,0.0,0.0,0.0,196.0,0.0,1.3839732409,807.3916625977,0.0,828.4437255859,0.0,22.0455970764,0.0,0.0,1.0,0.0583857149,32.6699981689,16.4944458008,0.0,0.0,13.0666666031,0.0,9.2421875,-0.0322742648,0.1000000015,0.0,16.2458248138,0.0,0.4927992821,0.0289573763,6.9757785797,0.2041241527,0.1822461784,17.2182064056,-0.0211942941,0.0,18.3289241791,0.0
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,0.0587634519,31.1003189087,7.0,4.7391581535,0.0,2831.0700683594,8.6933994293,0.0962250456,0.1178511307,0.4177032113,0.4903691113,736.0,0.0322748609,3.197766304,1564.6083984375,0.1763651073,1754.2086181641,0.1547579318,19.861246109,1.2034260035,0.0,1.463317275,0.5797860026,72.3600006104,29.3488788605,11.4403142929,0.0,20.7270412445,1.5531650782,11.1111106873,-0.3135626614,0.6078718901,0.8545740247,31.0181159973,0.1111111119,4.6215920448,0.0120518133,6.8429751396,1.2188655138,1.055744648,40.2639884949,-0.0717909634,0.0,37.1250495911,0.0250000004
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-1.71348910953384e-05,6.3323702812,3.0,1.8823714256,0.0,439.0100097656,3.4299490452,0.0,0.3333333433,0.055555556,0.2222222239,80.0,0.0,0.6015793085,575.280090332,0.020833334,632.2761230469,0.0745281279,0.3333333433,3.3019273281,0.7663094401,0.0,0.0269169584,26.0200004578,10.3599882126,5.6568541527,0.0,8.1000003815,2.4494898319,2.9387755394,-0.0087634465,0.5163460374,5.4216117859,10.166185379,0.0,3.3735947609,-0.0041723503,1.75,0.9428090453,1.0116273165,14.3323707581,-0.0005054249,0.0,13.4985561371,0.1314458549
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,-0.0194117818,5.6644625664,0.0,1.1389253139,0.0,252.0200042725,2.8134961128,0.0,0.1178511307,0.0833333358,0.1422588974,67.0,0.0,0.4699132144,405.7339172363,0.027777778,434.580871582,0.0273777377,3.9654064178,1.0,0.0,0.0,0.2044447064,35.25,10.1344566345,4.2982797623,0.0,7.1111111641,1.0162655115,3.239669323,-0.1009464264,0.1422588974,0.8164966106,9.8303689957,0.0,1.3047378063,-0.0425814725,1.7041419744,0.402368933,0.2912333608,11.9965543747,0.0604302846,0.0,11.5500202179,0.0196418557
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,-0.0369738638,9.7445249557,0.0,1.3227696419,0.0,214.0399932861,3.5092020035,0.0,0.1178511307,0.0833333358,0.1314458549,113.0,0.0,0.9598151445,452.2028808594,0.027777778,495.5256652832,0.0229216125,3.3019273281,0.3333333433,0.0,1.0,0.145099327,32.6699981689,13.9964895248,5.6568541527,0.0,9.0909090042,1.1547005177,4.1326532364,-0.0579651222,0.2375296801,0.6324555278,12.8276100159,0.0,1.8532263041,0.0254335515,2.5,0.6910440326,0.4229694009,16.3817768097,-0.0256006047,0.0,15.4924955368,0.0333333351
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0661273673,12.2096767426,4.0,0.8766570687,0.0,271.049987793,2.5975096226,0.0,0.1178511307,0.0,0.0,81.0,0.0,0.2357022613,304.970703125,0.0,304.5203857422,0.0,0.25,0.0,0.1666666716,1.0,0.3343406618,58.9700012207,13.0433835983,1.0,0.25,10.0,1.7888543606,5.7600002289,-0.2669601738,0.1079784781,0.6666666865,11.2421007156,0.7071067691,1.0404400826,0.2143481672,3.7024793625,0.402368933,0.2266845107,13.2655143738,-0.1657014191,0.0,14.0997619629,0.0117851133
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0330864191,3.3279349804,0.0,0.4289992452,0.0,79.0500030518,1.7820217609,0.0,0.2357022613,0.0,0.0,36.0,0.0,0.0,173.5171203613,0.0,168.4630889893,0.0,0.0,0.0,0.0,1.0,0.1619955152,76.75,9.6289024353,0.0,0.25,7.0,0.0,3.0612244606,-0.1159173772,0.150000006,0.5,7.7441020012,0.0,0.2357022613,0.0992876366,2.6666667461,0.5690355897,0.207906872,9.3527565002,-0.0974544436,0.0,8.0759153366,0.0223606806
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0198230688,8.7127532959,1.0,0.5345224738,0.0,44.0200004578,0.7071067691,0.0,0.0,0.0,0.0,24.0,0.0,0.0,206.0631256104,0.0,174.89793396,0.0,2.3811016083,0.0,0.0,0.0,0.0772592276,0.0,20.4255065918,0.0,0.0,5.0,0.0,4.0,-0.0332078598,0.0,0.0,7.9034748077,0.0,0.0,0.0113530383,4.0,0.0,0.0,6.9034748077,-0.0365978591,1.0,5.9034748077,0.0
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,-0.0316665061,3.6641838551,4.0,0.4712493122,0.0,214.0299987793,1.2071068287,0.0,0.0,0.0,0.0,54.0,0.0,0.1767766923,170.6692657471,0.0,154.852432251,0.0,2.9416828156,0.0,0.0,0.0,0.3718231618,49.6899986267,9.3234071732,0.0,0.1666666716,7.0,0.0,6.0,-0.141223073,0.0,0.0,7.3283677101,0.6666666865,0.0,-0.1953683347,6.0,0.0,0.0,6.3283677101,0.2283100039,0.0,5.5489382744,0.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,-0.0095218774,49.3246421814,2.0,7.9707856178,0.190450415,2536.0300292969,10.22747612,0.0721687824,1.0459550619,0.4386380315,1.0348502398,489.0,0.0721687824,5.4699993134,2135.21484375,0.3683053851,2669.4462890625,0.7739140391,12.3649597168,6.9050555229,0.6463304162,0.0,0.3961802423,43.3699989319,27.3234062195,22.7578048706,0.0833333358,18.3673477173,6.04276371,6.5578513145,-0.1985491514,1.7034430504,4.0487537384,29.3283672333,0.4472135901,16.9324474335,0.021181263,2.7493491173,2.5687665939,4.6588969231,47.0991134644,-0.0051821042,1.0,53.6567344666,0.7419751287
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,0.0,2.0,1.2266892195,0.0,127.0299987793,2.2903363705,0.1178511307,0.1666666716,0.2357022613,0.1178511307,36.0,0.0333333351,0.1178511307,345.6086425781,0.0780546963,367.1436462402,0.0447213612,1.0,0.0,0.0,0.5,0.1661269516,56.6199989319,13.8477287292,1.0,0.0,5.1428570747,0.8164966106,1.8518518209,-0.1498641819,0.2632635236,0.5,9.500711441,0.0,0.4714045227,0.0878226012,0.9599999785,0.4714045227,0.5945591331,13.9192867279,-0.0210218951,0.0,10.1755409241,0.0774596706
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,0.0,0.1428571492,0.0,5.0399999619,1.3333333731,0.0,0.3333333433,0.0,0.0,24.0,0.0,0.0,55.0831069946,0.0,52.2674255371,0.0,0.0,1.0,0.0,0.0,0.3345066011,0.0,12.0081768036,0.0,0.0,6.0,0.0,2.2222223282,-0.1115022004,0.0714285746,0.0,7.3271403313,0.0,0.0,-0.1672533005,3.0,0.6666666865,0.0539949238,11.3312282562,0.1115022004,2.0,10.0081768036,0.0051020407
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,-0.0478652678,8.1906356812,0.0,1.2537579536,0.0,310.0299987793,3.1335258484,0.0,0.1178511307,0.0680413842,0.1841952801,84.0,0.0,0.8300665021,481.8962097168,0.0240562614,524.850402832,0.0375987068,1.6509636641,1.6509636641,0.0,0.0,0.2334723771,61.2700004578,11.4944448471,5.8538007736,0.0,8.1000003815,0.825481832,3.4082839489,-0.1044381484,0.2384839505,0.9654893875,10.9965543747,0.0,2.0683813095,-0.0344912335,1.9911111593,0.6910440326,0.3884555995,14.3289251328,0.0300029758,0.0,13.882390976,0.0196418557
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0004706156,5.166185379,0.0,1.2725913525,0.0,328.0100097656,2.5926389694,0.0,0.1666666716,0.1020620763,0.0589255653,69.0,0.0,0.4511844516,452.7749938965,0.032075014,480.0699462891,0.014344383,6.0836434364,0.0,0.5,0.0,0.0936712921,3.2400000095,9.3599882126,3.0418217182,0.0,7.1111111641,2.6824615002,3.239669323,-0.0624483638,0.2981424034,1.0,9.4985561371,0.0,1.0404400826,0.0101056341,2.0,0.5,0.4933363795,11.3323707581,0.0050200839,0.0,9.3323707581,0.0745356008
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.004262703,36.3255653381,0.0,1.776114583,0.0,79.0400009155,3.3434448242,0.0,0.2721655369,0.055555556,0.2222222239,76.0,0.0,0.6978043318,646.3255004883,0.020833334,719.2841796875,0.0801852867,0.5,3.5327756405,0.0,0.0,0.2241223902,20.2299995422,33.9127311707,5.1115446091,0.0,8.1000003815,0.0,2.9387755394,-0.0252691582,0.5722107887,0.0,16.1873035431,0.0,3.2773697376,-0.0815110579,1.75,0.9525297284,0.8540169597,26.3746089935,-0.0452231467,0.0,31.2385787964,0.073192507
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,-0.0709564462,13.6604595184,0.0,1.9614073038,0.0,420.0299987793,4.7789320946,0.1178511307,0.2011844665,0.2347080559,0.3014723957,151.0,0.0294627827,1.7592029572,673.0006713867,0.0580769517,770.1273803711,0.0616777726,3.4127874374,2.9416828156,0.0,0.0,0.4239076972,38.6899986267,15.3234071732,9.7219047546,0.0,9.5510206223,1.4103678465,4.0221605301,-0.284491837,0.2886117697,1.0920482874,15.6604595184,0.3651483655,3.0659646988,0.089897193,1.9199999571,0.7357022762,0.6039984226,21.7670211792,0.0134991547,1.0,19.3246440887,0.0387340896
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0344064124,15.6719408035,0.0,3.0116372108,0.0,574.0300292969,4.9375238419,0.0,0.0,0.1666666716,0.2845177948,240.0,0.0,1.654253602,1104.9643554688,0.055555556,1239.8619384766,0.1001163945,8.6919021606,1.5326188803,0.0,0.0,0.0795257166,77.3399963379,21.8477287292,12.3619976044,0.0,11.484375,0.0,5.3650794029,-0.0273062065,0.6006983519,0.0,19.6719417572,0.0,2.7632203102,-0.0060334317,3.5,0.9855985641,0.8977509141,28.3438816071,-0.0059799911,0.0,25.3438816071,0.0
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.034260273,9.3244895935,1.0,0.6450850368,0.0,153.0500030518,2.1266524792,0.0,0.1666666716,0.0,0.0,63.0,0.0,0.0,299.0186157227,0.0,298.0621643066,0.0,1.0,0.0,0.0,1.0,0.1633108854,76.75,11.6289024353,0.8164966106,0.25,9.0,1.4142135382,4.8395061493,-0.1159039736,0.1207106784,0.25,9.7441015244,0.0,0.8047378659,0.1002378687,3.555555582,0.5,0.1943864822,11.5189418793,-0.1015611216,1.0,11.4082860947,0.0158113874
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,-0.0993888453,44.1624603271,3.0,4.790266037,0.0,2725.0200195313,9.2448711395,0.0,0.2245134115,0.2874574661,0.2248892188,644.0,0.0,4.0377373695,2078.6535644531,0.0919278041,2396.72265625,0.0573041327,28.7862052917,6.5340471268,0.454280138,0.0,0.2723938823,12.470000267,29.1344566345,29.4478054047,0.0,22.6800003052,6.9971628189,12.0,-0.1502076834,0.7851575017,2.8165895939,31.1627388,0.0,7.2605733871,-0.0572874285,6.7600002289,1.3595663309,1.4048413038,40.1624603271,0.1401885152,0.0,42.2176513672,0.0932265371
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,-0.1134259403,13.9435024261,4.0,0.8422966003,0.3535533845,166.0599975586,2.0557482243,0.0,0.0,0.0,0.0,72.0,0.0,0.0,236.2609558105,0.0,240.6951293945,0.0,0.5,0.0,0.0,1.0,0.3432205021,32.6699981689,16.0005779266,0.0,0.0,10.0,1.1547005177,4.0,-0.1709591299,0.2785203457,0.0,11.9911794662,0.0,2.0732591152,-0.0284761377,5.5308642387,1.7647843361,0.2585879266,19.4696941376,0.0863198787,0.0,12.5305175781,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,-0.0089872396,7.6641840935,2.0,1.4147999287,0.0,374.0199890137,3.1161563396,0.0,0.0,0.1853954047,0.1900199205,134.0,0.0,0.8779307604,466.6488342285,0.0561312772,513.3868408203,0.0408723466,7.728957653,0.3333333433,0.0,0.0,0.3524547517,21.7600002289,12.5489377975,5.7955355644,0.0,7.6388888359,0.0,3.5999999046,-0.156075269,0.1858925074,0.0,13.328368187,0.0,0.7865660787,-0.0912750736,2.5,0.4082483053,0.1747924685,13.328368187,0.0903785378,0.0,11.7707452774,0.0
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,-0.0282156933,18.3294811249,1.0,2.6487035751,0.0,990.0300292969,5.8623819351,0.0,0.1666666716,0.1666666716,0.249296993,326.0,0.0,2.1792685986,1048.9909667969,0.055555556,1162.8515625,0.0650455803,7.7704873085,1.4867477417,0.4814111292,0.3651483655,0.1941127628,27.9599990845,19.0799636841,11.0019655228,0.0,14.4099721909,4.5233187675,6.9632000923,-0.059772592,0.6138802767,2.5775473118,20.1909141541,0.0,3.0161595345,-0.04664509,4.5659928322,1.1969233751,0.9059286714,26.3294811249,-0.011934326,0.0,24.6618518829,0.0745356008
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,-0.0284973066,22.2142047882,0.0,2.7290635109,0.0,601.0300292969,6.3073768616,0.0785674229,0.3094894588,0.3611111045,0.6516557932,213.0,0.0255155191,3.2527959347,1019.8316040039,0.1075366735,1224.8739013672,0.1474570334,5.4977669716,7.2428865433,0.0,0.0,0.3663466275,48.3899993896,17.9089260101,13.9315013885,0.0,11.1111106873,1.0873804092,4.3491125107,-0.1613147259,0.4044475853,1.5326188803,19.4945526123,0.0,6.3794322014,-0.0491402112,1.8612126112,1.0078678131,0.9051176906,28.3249225616,0.0076580811,0.0,28.8783874512,0.0744958818
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,-0.2127370983,24.3734989166,5.0,2.5598671436,0.0,682.0900268555,6.5251574516,0.2140761763,0.3591167629,0.3836825192,0.5235411525,362.0,0.0840206891,2.2133316994,876.0305175781,0.1129848063,1002.5237426758,0.1072746068,5.6972231865,0.825481832,0.0,1.2164404392,0.6425459981,115.0999984741,24.312297821,6.4128756523,0.858374238,15.3900003433,0.0,7.135802269,-0.3359878659,0.3813527226,0.0,23.9585838318,0.8519241214,4.1025915146,-0.0814930201,3.9861590862,1.2299075127,0.7502115369,33.1168899536,0.3134023249,1.0,30.226896286,0.0421064645
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.079728283,7.5776381493,3.0,0.9060397744,0.0,271.049987793,2.2474002838,0.0,0.0,0.0,0.0,109.0,0.0,0.3783549964,301.8048400879,0.0,293.3741760254,0.0,2.9416828156,0.0,0.0,0.0,0.3529689312,78.7600021362,13.0433835983,1.590541482,0.5436902046,10.0,0.0,7.1111111641,-0.1003570333,0.0645497218,0.0,10.7162055969,0.0,0.246399641,-0.1270725131,7.0,0.2886751294,0.0719958618,11.0482978821,0.0137762977,1.0,10.3244895935,0.0
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.0525446124,20.3727874756,2.0,1.8535978794,0.0,304.0899963379,5.7543134689,0.2140761763,0.2845177948,0.411866188,0.5235411525,280.0,0.0693760291,1.756516099,708.9193115234,0.080912903,812.4590454102,0.059100531,2.1025788784,1.5503438711,0.0,1.3374806643,0.6324819922,124.2200012207,22.312297821,5.893476963,0.9467211366,13.4320983887,0.0,5.7600002289,-0.3319265544,0.340259999,0.0,21.7924003601,0.9071666002,3.7204236984,-0.0476022139,3.4844443798,1.3951681852,0.5114649534,31.5041694641,0.1193567738,2.0,26.060710907,0.0216940492
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,-0.1491145045,28.7197265625,4.0,2.650488615,0.0,535.0800170898,5.8572764397,0.2357022613,0.25,0.2874574661,0.4748546481,313.0,0.1130776331,2.3739783764,1056.1575927734,0.1112818047,1204.8041992188,0.1138591543,1.3103706837,3.0813391209,0.5,0.4585660696,0.4118076563,,27.8911132813,5.6744437218,0.5,14.4099721909,0.7937005162,6.4378700256,-0.1879002005,0.5739851594,2.3125419617,25.3016014099,0.6666666865,3.7572219372,-0.1015315056,3.9958376884,1.4457057714,0.7559168935,36.4083938599,0.2113353014,0.0,29.4052143097,0.02399862
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,0.0,0.1632993221,0.0,80.0299987793,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,103.4286270142,0.0,89.8000946045,0.0,0.0,0.0,0.5,1.0,0.0653609186,32.6699981689,6.4944453239,0.0,0.0,5.0,0.0,2.25,-0.0410269462,0.200000003,0.0,5.245824337,0.0,0.0,0.0393256061,4.0,0.4082483053,0.0816496611,4.8858366013,-0.0309791192,0.0,2.6641838551,0.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,-0.2843057811,53.2008895874,2.0,5.2817749977,0.0,1801.0699462891,9.0450429916,0.1443375647,0.3936345577,0.2381448299,0.378629595,506.0,0.1443375647,3.6257166862,1696.9290771484,0.1246484965,1962.4791259766,0.1742577851,7.8792452812,8.4635486603,0.0,0.0,0.7156829834,59.9199981689,43.4688911438,17.9404563904,0.0,19.7530860901,1.5293033123,9.2739229202,-0.3153306842,0.9021247625,1.5218182802,33.2286758423,0.3651483655,7.3114328384,-0.1691696942,5.0416665077,1.5473136902,1.7522138357,48.5159873962,0.2759990394,1.0,55.2667884827,0.1486262679
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,-0.010925795,41.9925537109,3.0,8.1003322601,0.2357022613,2697.0300292969,10.0531797409,0.0833333358,1.0850424767,0.4288553596,0.9571152329,472.0,0.0721687824,5.3824687004,2061.1076660156,0.3274935186,2570.1384277344,0.699958086,10.5026302338,5.9170894623,0.3880674839,0.0,0.3906941414,43.3699989319,26.3234062195,20.5622844696,0.0833333358,17.41563797,5.9081697464,6.0205516815,-0.1805720776,2.0018012524,4.9815225601,28.3283672333,0.4472135901,15.333111763,-0.0028104507,2.6441206932,2.7181513309,5.0820951462,45.7670211792,0.0077036726,1.0,50.3246421814,0.7589976788
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,0.5,4.0399999619,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,300.5387573242,0.0,288.9310913086,0.0,0.0,0.0,0.0,0.0,0.1755566001,0.0,35.8510131836,0.0,0.0,5.0,0.0,1.0,-0.1404452771,2.9157259464,0.0,11.8069496155,0.0,0.0,0.052666977,,2.0,0.0,52.2765197754,0.0,0.0,0.0,0.0
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,-0.0110518169,25.4913864136,3.0,2.7543489933,0.2041241527,690.0300292969,5.4142570496,0.0,0.4844109118,0.1226170436,0.2974095047,152.0,0.0,2.2937135696,1044.2573242188,0.0439152084,1241.07421875,0.1005745605,4.5087976456,2.3811016083,0.9449408054,1.0,0.0586329736,,16.4944458008,7.1862363815,0.0,11.484375,3.8617517948,4.1076388359,-0.0274568871,1.10153687,3.3261072636,17.2458248138,0.0,8.2110261917,0.0122873224,1.96875,1.6761957407,1.5580247641,25.7167625427,-0.005862535,0.0,27.9936656952,0.1824693531
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.0081812581,2.4982771873,2.0,0.2810560763,0.0,114.0299987793,0.8660253882,0.0,0.0,0.0,0.0,31.0,0.0,0.0,139.0281066895,0.0,124.1404647827,0.0,0.0,0.0,0.0,0.0,0.2514232695,53.3100013733,7.9089260101,0.5,0.0,6.0,1.0,3.2000000477,-0.2157339156,0.0456435457,0.3333333433,6.1624612808,0.5,0.0,0.1216314435,5.3333334923,0.4082483053,0.0322748609,7.2134928703,-0.0234279092,0.0,3.4982771873,0.0
InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,-0.0042959964,8.1627397537,0.0,1.2523369789,0.0,234.0299987793,3.0985183716,0.0,0.1178511307,0.1020620763,0.0589255653,90.0,0.0,0.5690355897,439.8302001953,0.032075014,473.5981445313,0.014344383,6.0836434364,0.0,0.0,1.0,0.0594926924,32.6699981689,11.4944448471,3.0418217182,0.0,8.1000003815,1.3412307501,4.0,-0.0335793756,0.1745356023,0.5,11.2458248138,0.0,1.3737734556,0.0297068208,2.2857143879,0.402368933,0.3502300978,13.2182073593,-0.021188546,0.0,12.3289251328,0.0333333351
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.0671387538,4.6641840935,0.0,1.0724231005,0.0,217.0200042725,2.7127788067,0.0,0.0,0.0833333358,0.1422588974,77.0,0.0,0.6868867278,366.6408691406,0.027777778,391.148651123,0.0237628296,3.3019273281,0.3333333433,0.0,0.0,0.2467731088,29.4599990845,10.5489377975,5.6568541527,0.0,7.1111111641,1.1547005177,3.239669323,-0.1157087982,0.1425769776,0.6324555278,9.9962759018,0.200000003,1.0690356493,0.0014695158,2.0,0.4927992821,,12.328368187,-0.0087585878,0.0,10.328368187,0.0
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,-0.2184489518,22.1558494568,4.0,1.9744263887,0.0,436.0599975586,5.3381972313,0.1178511307,0.25,0.2041241527,0.4469580054,212.0,0.0340206921,2.2349915504,784.321105957,0.0466586165,903.4619140625,0.0713287666,0.9654893875,3.9505505562,0.25,0.400000006,0.3786226809,84.7399978638,19.4033718109,6.1204638481,0.5,12.4567470551,1.5326188803,5.1041665077,-0.1812415719,0.4570968747,3.4127874374,19.6020431519,0.6666666865,4.5530028343,-0.1025297493,3.0297265053,1.4106836319,0.6102125049,28.511680603,0.2657667696,0.0,25.3171653748,0.0205692183
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,-0.004979135,9.6014852524,4.0,1.3829724789,0.0,199.0500030518,3.3845610619,0.0962250456,0.3507329524,0.2480056435,0.318447262,75.0,0.0288675129,0.5664529204,393.5739135742,0.0706449747,440.9859313965,0.0652283281,0.0,0.5,0.3333333433,0.8164966106,0.2382383496,63.6399993896,12.6289024353,1.4142135382,0.5,8.1000003815,0.6666666865,2.9387755394,-0.1269297749,0.3068062365,2.1491398811,12.1040439606,0.0,2.8229086399,-0.01618791,1.5501730442,0.8975684643,0.6818342805,16.9895553589,0.0387089774,0.0,14.6296596527,0.0884900168
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.17779167,34.6864929199,3.0,3.4920384884,0.0,776.0599975586,7.4319682121,0.0962250456,0.3860827684,0.3430130482,0.5387947559,336.0,0.0250000004,3.5353014469,1423.9431152344,0.0869403481,1664.2219238281,0.1129757687,4.0464882851,5.9734721184,0.1666666716,0.0,0.4532353282,84.1800003052,28.7566547394,12.4941129684,0.0,14.9173555374,2.2020602226,6.4058270454,-0.1940080523,0.6317102313,2.7254245281,29.5572662354,0.200000003,6.489259243,-0.043703638,3.1224489212,1.3027493954,1.25963521,37.3574066162,-0.0808779597,0.0,37.6894989014,0.1071101278
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,-0.109173581,34.3729400635,1.0,3.3515183926,0.0,655.0300292969,7.462439537,0.0,0.6010015607,0.1759259254,0.4455110133,237.0,0.0,3.4858717918,1291.4831542969,0.0642361119,1571.2489013672,0.1291061342,5.1551866531,13.8563365936,0.0,0.0,0.2708622515,60.1599998474,19.9089260101,15.9953508377,0.200000003,13.0050001144,1.2205431461,4.8355555534,-0.039317064,0.5975747705,2.4171004295,20.8303699493,0.0,10.8864765167,-0.0155247217,1.983471036,1.3324118853,1.3815523386,31.6607379913,-0.0846310556,0.0,38.3214759827,0.1555363238
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,-0.1047466248,29.847650528,4.0,3.2703983784,0.0,990.049987793,6.3022408485,0.0,0.3175099194,0.1576176286,0.241395399,279.0,0.0,2.1905550957,1110.0709228516,0.065408349,1285.2905273438,0.1142779589,6.9704914093,2.9416828156,0.25,1.0,0.2567063868,52.9799995422,20.6289024353,9.5262804031,0.1428571492,14.4099721909,2.9809331894,6.4378700256,-0.1442427337,0.6686608791,3.2659864426,21.0764732361,0.0,6.5573835373,0.0306790769,3.3217992783,1.1457564831,1.3080869913,28.9346904755,0.0374672487,1.0,31.3496513367,0.1358382851
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0362370834,5.9034748077,0.0,1.3074958324,0.0,88.0199966431,2.3045303822,0.0,0.0,0.0833333358,0.1666666716,58.0,0.0,0.3333333433,452.6002197266,0.027777778,480.7905273438,0.0629940778,3.3019273281,0.3333333433,0.0,0.0,0.0801858827,0.0,23.4255065918,5.6568541527,0.0,6.125,0.0,2.5199999809,-0.0236332435,0.3779644668,0.0,11.9034748077,0.0,1.1380711794,-0.0038558566,1.7999999523,0.5773502588,0.4364357889,17.8069496155,-0.0027151478,0.0,14.8069496155,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,2.0,0.0,0.0,43.0099983215,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,111.5271987915,0.0,78.1987609863,0.0,0.0,0.0,0.0,0.0,0.0293095913,0.0,46.2580909729,0.0,0.0,3.0,1.0,2.0,-0.0118375355,0.0,0.0,7.6526756287,0.0,0.0,-0.0028172601,0.0,0.0,0.0,6.6526756287,0.0,0.0,0.0,0.0
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.015028812,41.2761383057,9.0,5.739792347,0.2886751294,3032.080078125,9.7177906036,0.1178511307,0.5508638024,0.29363361,0.5838942528,907.0,0.0340206921,3.8175024986,1969.5329589844,0.0920459628,2215.3334960938,0.1692492664,8.3718585968,3.838511467,0.3344071209,0.0,0.5574108958,,38.4766311646,15.0600976944,0.0,23.6586894989,3.6961114407,11.039481163,-0.317656368,1.5136636496,2.7198238373,36.8315124512,0.1000000015,6.9840493202,0.0747687668,7.571199894,2.8137793541,1.854516983,51.1291275024,-0.0359570272,0.0,49.3816108704,0.1642347425
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.0024026108,22.6650505066,1.0,2.7750573158,0.0,385.0700073242,5.5851111412,0.1178511307,0.25,0.2347080559,0.3238959312,252.0,0.079056941,2.1593563557,1015.0200195313,0.1068347171,1167.0078125,0.1145410463,4.2514147758,2.1822471619,0.0,0.2886751294,0.1800175607,125.0,25.1166439056,9.2865495682,0.5,12.4567470551,0.0,5.5576558113,-0.0889593437,0.3966170847,0.0,22.4712314606,0.0,3.2566194534,0.0293857157,3.0297265053,1.0374574661,0.7840094566,31.5262813568,-0.0146749821,0.0,27.4687175751,0.0339391753
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.1666666716,0.0,69.0,0.5,0.0,0.0,0.0,0.0,14.0,0.0,0.0,119.5280990601,0.0,94.1822280884,0.0,1.0,0.0,0.3333333433,0.0,0.0,0.0,4.0,0.0,0.0,4.0,2.8284270763,3.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,2.0,0.0,2.0,1.0,0.0
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,-0.0207443889,87.6298675537,9.0,13.2548694611,0.2357022613,9557.0498046875,16.3239517212,0.0833333358,1.105674386,0.476967901,1.0658260584,1761.0,0.0833333358,8.4465608597,3793.55859375,0.3994259834,4542.7934570313,0.8932417631,0.0,9.7358255386,1.5469717979,0.0,0.461766392,29.5400009155,61.3344345093,38.9654388428,0.0,35.3107643127,12.0341920853,15.4799995422,-0.2420563251,3.0366821289,8.4540691376,53.3983078003,0.5,20.7547798157,-0.0677409396,7.84765625,3.6937131882,7.0930957794,76.6710510254,0.1480753869,1.0,85.8773727417,0.9724872112
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,-0.0005575922,9.6604595184,3.0,0.937087059,0.0,439.0199890137,1.9242502451,0.0,0.0,0.0,0.0,96.0,0.0,0.25,383.2222900391,0.0,372.9212646484,0.0,1.3103706837,0.5,0.6506976485,0.0,0.2730573416,26.2999992371,11.5489377975,2.7016000748,0.0,10.0,2.805347681,5.7600002289,-0.176942572,0.4671738446,2.4494898319,9.9962759018,0.5,0.7478909492,0.0732554719,7.0,0.6969234347,0.2798115015,11.7707452774,-0.0329196528,2.0,9.328368187,0.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,-2.8990589271416e-05,5.6641840935,1.0,1.3380241394,0.0,252.0099945068,2.6498298645,0.0,0.0833333358,0.2687287331,0.2946278155,79.0,0.0,0.589255631,410.767578125,0.0876305699,464.3888549805,0.0826685503,6.9456291199,1.0,0.0,0.0,0.1745222509,12.529999733,9.7744693756,6.0855536461,0.0,5.7600002289,0.0,2.3195266724,-0.0817488655,0.1795583814,0.0,10.6641836166,0.0,0.9428090453,-0.0046101944,1.2799999714,0.3333333433,0.3146612346,10.3320922852,-0.0008727061,0.0,9.6641836166,0.027777778
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,-0.0262891576,7.6607384682,0.0,1.1018134356,0.0,166.0399932861,3.1210269928,0.0,0.0,0.0833333358,0.1178511307,100.0,0.0,0.9023689032,401.3967590332,0.027777778,435.8786315918,0.0263114888,3.3019273281,0.3333333433,0.0,0.0,0.07409738,61.6899986267,12.2689142227,5.6568541527,0.1428571492,8.1000003815,0.0,4.0,0.0147726135,0.1578689367,0.0,11.4393024445,0.0,1.0404400826,-0.0240318235,2.2857143879,0.4082483053,0.2499881685,13.3289251328,-0.0020588245,0.0,12.9931087494,0.0
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0257975794,11.4906749725,2.0,1.3165194988,0.0,419.049987793,2.6456546783,0.0,0.1666666716,0.0,0.0,111.0,0.0,0.4541241527,410.783996582,0.0,410.7846679688,0.0,3.9654064178,0.0,0.0,1.0,0.1578175426,76.75,13.6289024353,1.2085502148,0.25,11.0,1.8072040081,6.6942148209,-0.1127985939,0.1207106784,0.1666666716,11.7441015244,0.0,0.7112944722,0.0917155594,5.2892560959,0.5,0.2035616487,13.5189418793,-0.0830141082,0.0,13.4082860947,0.0158113874
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,2.0,2.8928570747,0.5,7.0599999428,2.25,0.0,2.25,0.0,0.0,34.0,0.0,0.0,708.9110717773,0.0,771.7830200195,0.0,0.0,0.0,0.0,0.0,0.2924809158,0.0,54.2765197754,0.0,0.0,8.0,0.0,1.75,-0.1096803471,3.3864343166,0.0,18.7104244232,0.0,0.0,-0.1462404579,2.2222223282,2.5,6.5603833199,69.986946106,0.1096803471,0.0,78.4147796631,3.7193877697
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.3767570257,36.2536315918,3.0,3.4963185787,0.0,814.0599975586,7.4280581474,0.1178511307,0.5001478791,0.2675831318,0.4656431675,256.0,0.0294627827,3.9440438747,1177.1278076172,0.077675797,1429.0681152344,0.1267928183,2.8529498577,8.857542038,0.0,0.0,0.7725338936,76.0699996948,23.232334137,13.1046037674,0.9449408054,13.9591836929,1.4938952923,5.4131112099,-0.3732581139,0.58006531,1.5638593435,23.8232002258,0.8896824718,8.8199100494,0.0647036061,2.3801653385,1.4340317249,1.353361845,35.8704147339,-0.353391856,1.0,37.6498451233,0.1212752312
InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,-0.2871252894,17.8749427795,2.0,1.3968738317,0.0,142.0800018311,4.8585977554,0.2357022613,0.25,0.321975261,0.4358579516,181.0,0.0544331037,1.7495898008,509.7676391602,0.0515597761,593.0397949219,0.0492051393,1.0,2.5250647068,0.0,0.3651483655,0.577701211,118.1100006104,18.9523086548,3.697726965,0.5952754021,10.5155553818,0.0,4.2448978424,-0.3608343005,0.2353663743,0.0,18.6259365082,1.5597695112,3.2330274582,-0.0262072198,2.3431952,1.1220084429,0.3773278594,27.4200954437,0.3012623489,0.0,21.4234485626,0.0195423923
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,-0.0795995742,20.4314842224,4.0,2.1353802681,0.3535533845,985.0399780273,4.3693919182,0.0,0.1178511307,0.0680413842,0.1753664762,204.0,0.0,1.4016501904,876.05859375,0.0240562614,968.8768310547,0.0354054645,2.249576807,2.9416828156,1.5,0.0,0.3015308678,72.7200012207,18.6833953857,8.817193985,0.6463304162,14.0625,2.2133638859,5.5576558113,-0.0819387659,1.5865833759,2.1447403431,17.3286457062,0.0,4.2765703201,-0.0632759258,5.2644629478,2.5403792858,1.0377537012,25.6572933197,0.0296386797,0.0,21.7122039795,0.0304290317
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,-0.0066590416,24.6607379913,1.0,3.3201050758,0.0,783.0300292969,7.0002388954,0.0785674229,0.4803134501,0.3735969365,0.6193464398,276.0,0.0441941731,3.2747983932,1214.7065429688,0.1538961083,1457.8776855469,0.2186677903,9.7283735275,5.931661129,0.0,0.0,0.1712286919,40.5400009155,19.9089260101,17.9952964783,0.3333333433,13.0050001144,1.2694094181,5.1747918129,-0.0577469021,0.5642843843,1.481647253,21.2179279327,0.0,6.8355078697,-0.028392151,2.4000000954,1.2979489565,1.2216806412,31.0482978821,0.0077473186,1.0,31.4352073669,0.1168379784
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,-5.14632938575232e-06,16.3323707581,2.0,3.0766711235,0.0,1024.0200195313,6.0802259445,0.0,0.3333333433,0.1360827684,0.3683905602,274.0,0.0,2.0933773518,1123.5688476563,0.0481125228,1271.7409667969,0.1099109948,7.2520437241,4.5085401535,0.125,0.0,0.0538342781,52.0400009155,17.7199764252,15.8385400772,0.0,13.4320983887,3.3104665279,5.7600002289,-0.0175249428,0.6910440326,3.480404377,18.3323707581,0.0,4.6159524918,-0.008337358,3.4844443798,1.351057291,1.2085726261,25.6647415161,-0.0010314503,0.0,24.9971122742,0.0962250456
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,2.0,0.5664874315,0.0,91.0100021362,1.5,0.0,0.0,0.125,0.0,36.0,0.0,0.0,214.5278167725,0.0286887661,214.4564361572,0.0,6.0836434364,0.0,0.0,0.0,0.0639998093,12.8900003433,6.3599882126,0.0,0.0,4.1666665077,0.0,2.2222223282,-0.0352250934,0.0,0.0,6.3323702812,0.0,0.0,0.0005251389,1.3333333731,0.0,0.0,6.3323702812,0.0027000501,0.0,3.1661851406,0.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,-0.0753641799,13.7676706314,4.0,1.0654159784,0.0,466.049987793,2.1868259907,0.0,0.0,0.0,0.0,92.0,0.0,0.3849001825,407.5865783691,0.0,416.6189880371,0.0,0.5,0.25,0.1666666716,1.0,0.2310492396,73.1299972534,14.0433835983,2.3094010353,0.5646216273,11.0,1.4142135382,5.625,-0.0617987067,0.4651483595,1.7888543606,11.9100084305,0.0,1.5050557852,-0.0687946007,6.4000000954,1.0206207037,0.3195942044,14.5465745926,0.0711429194,0.0,12.4358568192,0.0
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,-0.0152785415,15.3211364746,4.0,1.2226903439,0.0,493.0599975586,2.8147137165,0.0,0.0,0.0,0.0,118.0,0.0,0.5144253373,437.9448547363,0.0,453.1455383301,0.0,1.1905508041,0.25,0.0,1.0,0.3359409869,93.3600006104,15.8178520203,3.1813821793,1.1625392437,12.0,0.825481832,6.5088758469,-0.073585853,0.4116736352,0.8944271803,13.2421007156,0.0,1.6581276655,-0.1321139187,6.25,0.9010475874,0.3534145951,15.8786668777,0.0700886101,0.0,15.5424184799,0.0
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.0388003625,17.113899231,2.0,1.4600086212,0.0,331.0400085449,2.9730658531,0.0,0.0,0.0680413842,0.1841952801,103.0,0.0,1.0992923975,619.2543334961,0.0144337565,667.4788208008,0.0360260978,1.6509636641,1.5,0.0,0.0,0.2140589356,84.8099975586,18.6221981049,4.2458357811,0.0,9.0909090042,1.5,4.1326532364,-0.1591655612,0.2831861973,0.711378634,13.6666183472,0.0,2.1037657261,0.121181123,2.8444445133,0.7814744115,0.3477359116,19.9710292816,-0.1072355434,0.0,16.5023097992,0.0
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0038584413,19.3254795074,3.0,2.1051831245,0.0,985.0399780273,4.5052647591,0.0,0.1178511307,0.0833333358,0.1070380881,258.0,0.0,1.5654761791,874.3405151367,0.027777778,946.9966430664,0.0335307457,4.8835935593,2.1822471619,0.4814111292,0.0,0.2311882228,53.1599998474,17.8544330597,8.425573349,0.0,14.0625,2.7103331089,7.3499999046,-0.1028474942,0.5408906341,3.0149540901,17.3568210602,0.0,2.669775486,-0.0044179363,5.2644629478,1.0147414207,0.5996466279,21.8826694489,3.39187172357924e-05,1.0,20.8272018433,0.0170103461
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.0043430664,10.3289251328,4.0,1.6550323963,0.0,674.0300292969,2.5092020035,0.0,0.0,0.0,0.0,116.0,0.0,0.5649680495,451.6631469727,0.0,442.6976013184,0.0,6.1204638481,0.0,0.125,1.0,0.0583857149,32.6699981689,12.4944448471,0.0,0.0,11.0,3.6513445377,8.1000003815,-0.0322742648,0.1000000015,0.0,11.2458248138,0.0,0.5525858402,0.0289574042,6.4000000954,0.2041241527,0.1822461784,11.2182073593,-0.021194173,0.0,11.3289251328,0.0
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,-0.0089108767,1.3320919275,1.0,0.7867544889,0.0,114.0199966431,1.6094757318,0.3333333433,0.0,0.1666666716,0.0,34.0,0.1173540279,0.0,157.4720458984,0.0340206921,167.3454284668,0.0,0.0,0.5,0.0,0.0,0.2724862397,26.2999992371,7.5489382744,2.0,0.0,4.1666665077,0.5,1.25,-0.1401532739,0.2255922258,1.1547005177,6.9962759018,0.5,0.0,0.0391573422,0.75,0.5773502588,0.2347080559,7.7707448006,-0.0263363142,1.0,2.3320920467,0.0
InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,-0.0471527427,93.8275375366,6.0,9.959277153,0.5773502588,6766.1098632813,17.6946544647,0.0,1.3660254478,0.4166666567,0.4898596108,1794.0,0.0,7.800306797,4264.6088867188,0.1388888955,4979.916015625,0.1736102104,0.0,9.4772281647,0.6227723956,0.0,0.7287401557,134.9900054932,67.9822845459,47.9925193787,1.7792036533,41.1694107056,11.5299348831,18.5562133789,-0.4021986127,2.2717247009,5.5577321053,74.1736373901,0.0,16.6603031158,0.0566993393,11.2753019333,5.2067518234,4.0802516937,92.9803619385,0.0010890656,0.0,95.3260955811,0.4086007774
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,1.0,1.0,0.9404557347,0.0,183.0,1.8938468695,0.0,0.0,0.1020620763,0.1020620763,45.0,0.0,0.2041241527,310.962677002,0.032075014,320.438293457,0.032075014,6.0836434364,0.0,0.0,0.0,0.0,0.0,7.0,3.0418217182,0.0,5.1428570747,1.8505358696,2.34375,0.0,0.1666666716,1.0,7.0,0.0,0.4082483053,0.0,1.5,0.2886751294,,8.0,0.0,0.0,5.0,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,-0.0228160359,3.8303692341,2.0,1.0751161575,0.0,200.0399932861,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,258.4245605469,0.0456435457,270.5990905762,0.0204124153,3.9654064178,0.0,0.0,1.0,0.1354649514,41.9000015259,10.2689142227,0.0,0.0,6.125,0.0,3.1111111641,-0.0385059863,0.0577350259,0.0,9.9651975632,0.3333333433,0.4927992821,-0.0434911251,1.7999999523,0.2041241527,0.1052198857,11.2696714401,0.041737128,0.0,8.9372091293,0.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,-0.0113057094,8.9962759018,0.0,1.7948639393,0.0,290.0199890137,3.8018717766,0.0,0.0833333358,0.1513747126,0.2821175456,108.0,0.0,1.4370442629,552.5162353516,0.0532932952,629.0671386719,0.0708615333,6.6319756508,1.6509636641,0.0,0.0,0.2628971636,26.2999992371,12.5489377975,8.442111969,0.0,7.6388888359,0.0,3.1640625,-0.1567465514,0.2199131995,0.0,12.9962759018,0.5,2.7110645771,0.0508396067,1.6000000238,0.6220084429,0.4419868588,18.1028366089,-0.0131265456,1.0,15.6604595184,0.0240562614
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,-0.0621555075,117.2196350098,0.0,8.5543651581,0.5773502588,4404.1801757813,19.0266170502,0.0,1.3455067873,0.4274919629,0.787201345,2337.0,0.0,9.1958818436,4169.2626953125,0.1477712244,4957.8354492188,0.2112810016,19.4880809784,18.881570816,0.0,0.0,0.916877389,294.4599914551,72.9166793823,39.8838005066,4.2519779205,41.6288070679,0.0,18.069726944,-0.1826142669,1.8647321463,0.0,78.5856933594,0.0,22.2847156525,-0.1683591753,10.5024003983,5.5393462181,3.2322459221,101.9711380005,-0.2387176752,0.0,112.3126373291,0.3175679147
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,1.0,0.3484617174,0.0,124.0,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,186.856338501,0.0,163.7632598877,0.0,0.0,0.0,1.1447142363,0.0,0.0014610173,0.0,5.0,1.0,0.0,5.0,1.8898816109,2.25,-0.000482969,0.2041241527,2.3811016083,4.0,0.0,0.0,-0.0002395479,4.0,0.4082483053,0.1443375647,4.0,-7.99172357801581e-06,2.0,2.0,0.0
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0171732269,36.0811233521,6.0,4.4378385544,0.0,845.1099853516,6.1809740067,0.2357022613,0.1178511307,0.3678511381,0.3082225621,434.0,0.1402941793,1.9664100409,1564.3898925781,0.1614041328,1724.7939453125,0.1555087119,2.4068520069,2.1251547337,0.0,0.0,0.4003477991,220.3999938965,41.2631645203,5.3421282768,0.0,16.371881485,0.0,8.4444446564,-0.2883026302,0.4208379388,0.0,33.7341079712,0.0,2.5220146179,0.0832501948,5.7315297127,1.2188655138,0.8267902732,43.2590675354,0.0063221753,0.0,36.5402870178,0.0144337565
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,-0.0436751433,88.6613540649,6.0,9.7003164291,0.5773502588,5582.1000976563,16.5851783752,0.0,1.1993587017,0.4353954196,0.4525601268,1697.0,0.0,7.2089657784,4017.3920898438,0.1431861222,4692.3125,0.1633362323,0.0,8.1433172226,0.0714285746,0.0,0.6316470504,131.75,64.6222991943,45.8561210632,1.7792036533,38.2360649109,6.6074690819,17.4798278809,-0.3306601644,1.9086090326,2.7113759518,70.6750793457,0.0,15.7033853531,0.0368677378,10.521739006,4.7067518234,3.6146054268,87.6479873657,0.0049614394,0.0,88.9937286377,0.3124074042
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.0278214328,43.393409729,2.0,3.2127799988,0.1443375647,834.0900268555,7.7861447334,0.2886751294,0.3089255691,0.2721655369,0.2721655369,341.0,0.0596284792,3.1787650585,1217.3292236328,0.0662199631,1440.6143798828,0.0512948073,8.8026742935,1.6509636641,0.0,2.8744328022,0.5915898681,81.6500015259,27.9384860992,8.4022340775,0.0,16.84375,0.0,7.2664361,-0.2743985355,0.7479339242,0.0,27.8774909973,0.0,8.0373468399,-0.0096309241,4.1103301048,1.8530626297,1.2353528738,40.0928497314,-0.0471666344,0.0,36.0095252991,0.09747646
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,-0.0589582063,4.2176499367,2.0,0.5629914999,0.0,154.0399932861,1.4783978462,0.0,0.0,0.0,0.0,45.0,0.0,0.0,181.2830505371,0.0,171.2010192871,0.0,1.0,0.0,0.0,1.0,0.1580467671,52.9000015259,9.2689142227,0.0,0.200000003,7.0,0.8164966106,4.1666665077,-0.0598791949,0.1414213628,0.0,7.5779166222,0.0,0.2041241527,-0.0158050321,3.8399999142,0.2886751294,0.1577350199,7.3841137886,0.0271127112,0.0,6.3838353157,0.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.1115793884,12.0,6.0,7.1945314407,0.0962250456,515.049987793,3.504983902,0.0,0.6443375945,0.7071067691,2.0096926689,86.0,0.0,0.5,640.4546508789,1.1384199858,812.2686157227,3.3313217163,4.9481544495,0.0,0.0,0.0,0.229506135,50.9300003052,23.8581314087,0.0,0.0,6.5088758469,0.0,1.8367346525,-0.1932089031,2.0059006214,0.0,25.9042739868,0.0,4.2597403526,0.2416664064,0.8779149652,1.0292377472,5.2049198151,28.8933944702,-0.2747899592,0.0,30.0129337311,1.165900588
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,-0.1759275496,118.7563858032,0.0,4.4208607674,0.0,442.049987793,7.7895665169,0.0,0.6568276882,0.1657312959,0.4539051354,250.0,0.0,3.6504709721,1727.1519775391,0.0614449754,2103.4675292969,0.1735299379,3.8198368549,17.2629127502,0.0,0.0,0.3361822963,60.1599998474,107.4251098633,14.0497217178,0.200000003,13.9591836929,0.0,5.080078125,-0.0354607627,1.0105150938,0.0,33.1357192993,0.0,12.75440979,-0.0117851291,2.0860118866,1.5431425571,2.1745648384,56.2714385986,-0.1156917065,0.0,76.1769180298,0.2621788681
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,0.0,2.0,0.200000003,0.0,101.0199966431,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,127.8626861572,0.0,111.0259017944,0.0,0.0,0.0,0.5,0.0,0.0244477801,32.5900001526,6.1344571114,0.0,0.0,5.0,0.0,2.25,0.0061554457,0.2236067951,2.0,4.7196512222,0.0,0.0,-0.012196091,4.0,0.4082483053,0.1000000015,4.6644625664,-0.0061832438,0.0,2.6641838551,0.0
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,-0.0052939299,3.8303692341,2.0,1.1521750689,0.0,200.0299987793,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,319.6983032227,0.0527046286,336.0648193359,0.0235702265,6.0836434364,0.0,0.0,1.0,0.0660639554,32.6699981689,9.4944448471,0.0,0.0,6.125,0.0,3.1111111641,-0.0370451212,0.1000000015,0.0,9.2458248138,0.0,0.4927992821,0.0262137614,1.7999999523,0.2041241527,0.1692705303,10.2182073593,-0.0205103885,0.0,8.1627397537,0.0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.1532579213,35.7520942688,1.0,2.9634501934,0.0680413842,628.049987793,6.3244628906,0.0,0.6353797317,0.150174588,0.2571670711,210.0,0.0,2.3112106323,1080.8530273438,0.0445750132,1282.33203125,0.047409784,6.9456291199,2.6726961136,0.0,0.0,0.4084806144,82.25,20.0433826447,7.5181999207,0.75,13.4320983887,1.6397691965,5.3254437447,-0.2993586957,0.5518231988,1.1734822989,19.6610164642,0.0,8.6160755157,0.2871907353,2.2907230854,1.2910394669,1.4695085287,29.5704059601,-0.338165611,2.0,35.318031311,0.1754695773
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%2918,0.1967058629,321.4173583984,0.0,17.2899150848,0.75,214.1199951172,15.0,0.875,6.40625,3.5625,11.3125,232.0,0.9419466853,9.125,4164.9453125,4.0613093376,6187.4697265625,13.5892601013,0.0,0.0,0.0,0.0,0.6028413177,0.0,114.5530395508,0.0,0.0,14.3520708084,0.0,2.3333332539,0.1027160212,5.7543411255,0.0,49.4208488464,0.0,86.328125,-0.1263610423,0.4787099957,5.0,23.7589130402,133.8811035156,-0.6940823793,0.0,318.3199157715,8.136382103
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0009555244,20.3323707581,0.0,3.3137245178,0.0,1422.0200195313,6.3351078033,0.0,0.3333333433,0.1666666716,0.2140761763,364.0,0.0,2.4870018959,1239.6875,0.055555556,1389.1433105469,0.064128913,11.8767204285,1.5326188803,0.908560276,0.0,0.1873425841,6.4800000191,19.7199764252,14.311630249,0.0,15.3900003433,6.5657243729,7.135802269,-0.124896735,0.831987083,3.110609293,20.9971122742,0.0,3.6003229618,0.0202112142,4.5,1.4082483053,1.3766894341,27.6647415161,0.0100406865,0.0,26.6647415161,0.1490712017
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,2.0,0.0,0.5,29.0300006866,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,174.6073303223,0.0,164.5978546143,0.0,0.0,0.0,0.0,0.0,0.1659318209,0.0,21.9275512695,0.0,0.0,5.0,0.0,1.0,-0.0996491611,1.3144056797,0.0,8.4852600098,0.0,0.0,0.0166832507,,2.0,0.0,25.5360412598,0.0,0.0,0.0,0.0
InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.0454824157,57.0169906616,6.0,5.868522644,0.2621887028,2159.080078125,10.6367406845,0.1666666716,1.0893155336,0.498593986,0.8464468718,417.0,0.1272402257,4.1104941368,1815.1868896484,0.2773116827,2179.5512695313,0.3934926093,6.7906446457,7.1753926277,0.200000003,0.0,0.9018537998,110.1299972534,31.7812709808,17.0301761627,1.7761385441,20.7270412445,3.2093026638,7.7879934311,-0.3933368921,1.3845448494,3.4945671558,31.7087574005,2.34654212,12.7608585358,-0.0504287444,3.6800000668,2.7355275154,3.0786364079,49.8629684448,-0.0092917187,2.0,60.3490829468,0.3725637496
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,-0.1269628108,38.862411499,0.0,3.0283033848,0.0,478.0400085449,7.2616910934,0.0,0.5332915783,0.1731197983,0.4624366462,224.0,0.0,3.4558224678,1189.0687255859,0.0637375191,1456.0483398438,0.1160540506,4.8131995201,14.317281723,0.0,0.0,0.4050227404,74.5999984741,21.0978755951,16.0331611633,1.2539715767,13.0050001144,0.0,4.8355555534,-0.0563324466,0.5004990697,0.0,21.3283672333,0.0,11.0662279129,-0.0081074079,1.983471036,1.3506923914,1.1506892443,32.6567344666,-0.1606403738,0.0,39.6492881775,0.123337552
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0257975776,12.4906749725,2.0,1.5665194988,0.0,544.049987793,2.8956546783,0.0,0.1666666716,0.0,0.0,139.0,0.0,0.5018851757,469.3403625488,0.0,469.5307617188,0.0,5.6762399673,0.0,0.0,1.0,0.1578175426,76.75,14.6289024353,1.3412307501,0.25,12.0,1.9192597866,7.6388888359,-0.1127985939,0.1207106784,0.1428571492,12.7441015244,0.0,0.7112944722,0.0917155594,6.25,0.5,0.2035616487,14.5189418793,-0.0830141082,0.0,14.4082860947,0.0158113874
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,3.0,0.0,0.5,176.0099945068,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,154.2446289063,0.0,141.6825714111,0.0,0.0,0.0,1.5,0.0,0.0706992447,20.2299995422,5.7744688988,0.0,0.0,5.0,0.0,1.0,-0.0160443913,1.1708203554,0.0,4.3320918083,0.0,0.0,-0.0193052292,,2.0,0.0,6.9962759018,0.0,0.0,0.0,0.0
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.0245701838,37.2655754089,2.0,3.6967480183,0.0,989.0300292969,7.3015193939,0.0785674229,0.5022912025,0.363402307,0.6239094734,276.0,0.0441941731,3.6528048515,1443.3430175781,0.1504776776,1746.0900878906,0.2226290107,9.6875362396,8.7200613022,0.25,0.0,0.3046892285,37.3800010681,21.9089260101,18.7352771759,0.25,14.9173555374,2.6290817261,6.01171875,-0.168026343,0.6378135681,3.9959249496,23.1627388,0.0,8.9245424271,0.0877251253,2.7200000286,1.4887754917,1.4485234022,34.4358558655,-0.0950431377,2.0,35.8269233704,0.1604143828
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-0.199142158,39.1493873596,0.0,4.0324678421,0.3535533845,385.0700073242,5.4243178368,0.0641500279,0.3698252439,0.3477161527,0.6155961156,183.0,0.0372678004,2.069617033,1417.5913085938,0.1843327582,1673.3200683594,0.2785022259,3.9654064178,4.2426404953,0.0,0.0,0.435002178,62.6800003052,47.1749382019,6.8715667725,0.25,12.4567470551,0.0,4.3491125107,-0.2286222428,3.5689816475,0.0,27.6350154877,0.0,8.1564149857,0.0984530672,2.48828125,2.3538086414,2.3341372013,75.3890151978,-0.0228299685,2.0,42.1041107178,0.1492495388
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0534497611,1.774469018,0.0,0.1646337211,0.0,44.0200004578,0.7071067691,0.0,0.0,0.0,0.0,24.0,0.0,0.0,104.9843292236,0.0,89.892906189,0.0,2.3811016083,0.0,0.0,0.0,0.2033148706,37.2999992371,6.5489382744,0.0,0.25,5.0,0.0,4.0,-0.0672179237,0.0,0.0,4.6641840935,0.0,0.0,0.0020105517,4.0,0.0,0.0,3.6641838551,-0.0898998231,2.0,2.6641838551,0.0
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,-0.0757292882,28.3983058929,5.0,3.6270036697,0.0,1516.0300292969,6.5800333023,0.0,0.1178511307,0.2041241527,0.1443375647,406.0,0.0,2.1219131947,1308.4659423828,0.0641500279,1435.625,0.0357750319,19.9961662292,0.7937005162,0.0,0.0,0.3098405302,12.470000267,29.8472099304,11.8647785187,0.0,17.3553714752,2.9559595585,9.9039783478,-0.151681006,0.4975661337,1.1905508041,25.1144771576,0.0,3.2874207497,-0.1158677191,6.328125,0.8106172085,1.024425149,30.6127548218,0.2057525367,0.0,30.3243846893,0.0912870914
InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.041737169,44.7670211792,3.0,9.1444959641,0.3966898918,2929.0300292969,10.7686910629,0.0721687824,1.8634480238,0.4535416067,1.1479287148,408.0,0.0721687824,5.5771574974,2203.70703125,0.4016195536,2778.2741699219,0.9428525567,9.8807821274,5.6882185936,0.5984084606,0.0,0.2526651621,57.5299987793,26.3234062195,19.1567497253,0.4071626365,17.41563797,6.5477461815,5.4972839355,-0.0690822303,2.5361709595,4.3247790337,27.9962768555,0.0,18.9637851715,-0.0144480392,2.2642014027,3.1956648827,6.8184800148,46.9925537109,-0.082124725,1.0,55.9888267517,1.3757227659
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,-0.0437219515,60.3929367065,0.0,4.4823327065,0.2886751294,1246.1199951172,10.099067688,0.0,0.783269763,0.2381448299,0.3290944695,724.0,0.0,4.6810007095,2021.4309082031,0.0801875368,2369.2612304688,0.0944978967,12.0717220306,5.7680015564,0.0,0.679617703,0.4690575898,178.4499969482,42.988986969,19.1076068878,3.4052164555,24.638671875,0.0,10.7448015213,-0.1017358825,0.9449833035,0.0,44.5499572754,0.0,10.6086912155,-0.029313622,6.75,3.1948742867,1.5858740807,57.5307807922,-0.1619117111,0.0,59.4565315247,0.1445045024
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,-0.2603615522,25.2930908203,4.0,2.700347662,0.3535533845,1180.0999755859,5.4165158272,0.1178511307,0.0,0.1666666716,0.1659636497,444.0,0.0559016988,1.6772254705,964.3618774414,0.0645284727,1051.2583007813,0.0581285208,6.3598527908,0.5984084606,0.0,1.2164404392,0.6178927422,107.5899963379,28.4405288696,5.5662636757,0.0,19.047618866,0.0,9.2091836929,-0.3491937518,0.5043393373,0.0,24.9331035614,0.0,3.0377421379,0.0281930827,9.5857992172,2.6658318043,0.5439435244,38.0726661682,0.1155016199,2.0,25.7217102051,0.0
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,-0.4003483057,100.837020874,2.0,9.6765384674,0.0,5852.1098632813,17.5771636963,0.0785674229,0.8620553613,0.4920965433,1.115550518,1423.0,0.0279508494,10.1862277985,3232.5434570313,0.2337350547,3974.1135253906,0.4880139828,8.7238016129,28.4149227142,1.4205840826,0.3333333433,1.5853497982,114.8799972534,51.690196991,35.1200637817,0.1428571492,33.8842163086,6.8620100021,14.6319446564,-0.8623870015,1.4938461781,13.6887922287,55.1443977356,2.3494896889,21.8372764587,-0.0270535182,6.4368100166,2.9058856964,3.8125491142,80.1918945313,0.2585155964,2.0,97.4848098755,0.3396958113
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,-0.0027619204,1.3320919275,2.0,0.5970337987,0.0,139.0299987793,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,155.7747039795,0.0,141.7386932373,0.0,0.0,0.0,0.3333333433,1.0,0.0619399622,32.6699981689,7.4944453239,0.0,0.0,6.0,1.4142135382,3.2000000477,-0.036561653,0.1414213628,0.0,6.245824337,0.0,0.0,0.0336116552,3.0,0.2886751294,0.1991563886,6.0520219803,-0.0252580643,0.0,4.8303689957,0.0
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,-0.2543293536,41.4237556458,5.0,5.6119022369,0.0,5668.0600585938,8.2725610733,0.0,0.0,0.0,0.0,940.0,0.0,2.7039637566,1573.6004638672,0.0,1601.9643554688,0.0,0.0,1.6078935862,0.155218035,0.0,0.8297348619,78.9000015259,37.646812439,14.6694717407,0.4099138379,33.0,6.5665316582,25.1036739349,-0.4745526314,0.2946278155,1.1921627522,34.9888267517,2.3459746838,2.3523476124,0.0470855385,23.5102043152,1.0701495409,0.3975046277,40.6443252563,0.1575440019,3.0,40.2019500732,0.0
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.070543915,22.265668869,1.0,2.6012301445,0.0,883.0300292969,6.155310154,0.0,0.1924500912,0.1853954047,0.2036146373,380.0,0.0,1.7371073961,1051.7412109375,0.0598527938,1156.2889404297,0.0484449156,15.8097629547,2.1925172806,0.0,0.0,0.3046892583,52.3199996948,20.9089260101,12.5101585388,0.0,15.3900003433,0.0,8.3232002258,-0.1769445539,0.2933938205,0.0,21.1624603271,0.5,3.3189857006,0.0802422836,5.1199998856,0.811611414,0.562836349,27.1031150818,-0.1110362187,1.0,26.4911079407,0.0360843912
InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,-0.0435129255,10.3807144165,4.0,1.6796233654,0.0,331.0599975586,3.3626086712,0.0,0.0,0.0,0.0,112.0,0.0,1.2071068287,452.1926574707,0.0,488.4589538574,0.0,5.2341060638,0.0,0.0,2.0,0.1251045763,65.3399963379,13.9888906479,0.0,0.1428571492,9.0909090042,0.0,4.7928996086,-0.0555891506,0.200000003,0.0,13.491648674,0.0,0.9865329266,0.0394721217,2.8444445133,0.4082483053,0.3644923568,15.436413765,-0.0230142232,0.0,17.6854667664,0.0
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,-0.0843341127,9.4352998734,4.0,0.8316978216,0.0,252.0500030518,1.9711971283,0.0,0.0,0.0,0.0,70.0,0.0,0.1443375647,268.4022521973,0.0,265.09375,0.0,2.9416828156,0.0,0.0,1.0,0.2507390678,73.1299972534,12.0433835983,0.0,0.5646216273,9.0,0.0,6.125,-0.0786714256,0.1000000015,0.0,9.9100084305,0.0,0.4927992821,-0.0701885,4.5,0.2041241527,0.1822461784,9.882390976,0.0912355185,0.0,10.1034860611,0.0
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0047841119,21.8069496155,0.0,2.4527626038,0.0,347.0199890137,4.6205801964,0.0,0.0833333358,0.1666666716,0.2628917098,166.0,0.0,1.6828289032,974.0255737305,0.055555556,1103.6628417969,0.0907718539,9.6343488693,2.5250647068,0.0,0.0,0.0797765404,0.0,29.4255065918,13.6529321671,0.0,10.5155553818,0.0,4.6799998283,-0.0255504698,0.5446311235,0.0,18.9034748077,0.0,3.3854022026,-0.0131840194,2.75,0.9106836319,0.7792086005,27.8069496155,-3.5242730518803e-05,0.0,25.8069496155,0.027777778
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.035420455,55.3243217468,1.0,3.8926100731,0.2886751294,499.049987793,6.136762619,0.0,0.3849001825,0.1666666716,0.2628917098,290.0,0.0,2.3177433014,1673.9353027344,0.055555556,1946.0372314453,0.0950690955,8.6919021606,3.3416252136,0.0,0.0,0.1994372606,0.0,57.5637664795,15.6241292953,0.0,15.3900003433,0.0,6.1854934692,-0.1033991873,2.4849760532,0.0,29.7586860657,0.0,7.5310535431,0.0097074164,3.9861590862,2.372934103,2.3767311573,65.8004226685,0.0043916935,0.0,47.5173721313,0.3264778256
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InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.0174932424,13.1144771576,0.0,1.7536492348,0.0,420.0400085449,3.9786179066,0.0,0.2357022613,0.0833333358,0.1422588974,157.0,0.0,1.003641367,706.2787475586,0.027777778,765.1730957031,0.045385927,3.3019273281,0.9654893875,0.5,0.5,0.2844625413,32.3400001526,22.2071990967,6.294690609,0.0,11.0769233704,1.460593462,5.0242214203,-0.2405457646,0.5415658951,1.5682739019,16.1147556305,0.0,2.3151257038,0.2089843452,3.7037036419,1.0618349314,0.6733089685,22.7027645111,-0.1102265865,0.0,20.730676651,0.0456435457
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InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,-6.39677546132589e-06,7.166185379,3.0,1.7380338907,0.0,439.0100097656,3.3434448242,0.0,0.2721655369,0.055555556,0.2222222239,76.0,0.0,0.6978043318,577.3880615234,0.020833334,635.3397216797,0.0745281279,0.5,3.5327756405,0.75,0.0,0.0268570054,26.0200004578,10.3599882126,5.1115446091,0.0,8.1000003815,2.3811016083,2.9387755394,-0.0088655604,0.5275105834,5.4989185333,10.166185379,0.0,3.2773697376,-0.0038632208,1.75,0.9525297284,0.8496793509,14.3323707581,-0.0006931218,0.0,13.6647405624,0.0833333358
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InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,-0.004573164,50.1462745667,2.0,4.3463811874,0.2041241527,1180.0999755859,9.6975698471,0.0,0.5807695389,0.253436774,0.3281986415,742.0,0.0,3.7139418125,1961.6533203125,0.0766792372,2257.2490234375,0.0830052197,10.9313783646,4.6425004005,0.0,0.0,0.6406997442,,39.4400520325,16.0254917145,1.4855020046,22.6800003052,0.0,10.3469390869,-0.2639505267,0.8651912808,0.0,41.0832366943,0.0,8.3654232025,0.1126971617,6.4975008965,2.5123052597,1.4667780399,53.6796188354,-0.2539770305,1.0,55.6004219055,0.1132722497
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0597333461,4.6600270271,2.0,0.6281621456,0.0,88.0400009155,2.198584795,0.0,0.0,0.0833333358,0.1666666716,54.0,0.0,0.4511844516,263.6573181152,0.0166666675,280.2274169922,0.0149071198,1.0,0.5,0.0,0.0,0.2865642607,66.2399978638,10.2689142227,2.1491398811,0.25,6.125,0.0,2.5199999809,-0.2261563689,0.1024563834,0.0,9.3289251328,0.0,1.0202200413,0.1973440051,1.7999999523,0.5773502588,0.110381417,12.6848487854,-0.1742031127,0.0,8.6607379913,0.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,-0.050997518,2.6641838551,1.0,0.6593369246,0.0,79.0199966431,2.0520951748,0.1443375647,0.0,0.1020620763,0.1020620763,44.0,0.0392837115,0.2041241527,216.849029541,0.0226804614,229.1071929932,0.0092592593,3.3019273281,0.0,0.0,0.0,0.3151799738,30.2099990845,8.5489377975,2.8284270763,0.0,5.1428570747,0.0,2.34375,-0.1237908751,0.0680413842,0.0,7.9962759018,0.3333333433,0.2041241527,-0.1131629497,1.185185194,0.2041241527,0.106345199,9.328368187,0.1303613633,1.0,5.1065611839,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-1.74767610587878e-05,4.3323702812,2.0,1.4347398281,0.0,328.0100097656,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,475.7552490234,0.0240562614,513.6322021484,0.0620014109,1.6509636641,1.6509636641,0.200000003,0.0,0.0269169584,26.0200004578,9.3599882126,5.8538007736,0.0,7.1111111641,2.4494898319,2.7222223282,-0.0087634418,0.3943375647,2.803965807,9.166185379,0.0,2.0759329796,-0.0041722977,1.7041419744,0.7600796819,0.602670908,12.3323707581,-0.0005053433,0.0,10.4985561371,0.0481125228
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,-0.1005381495,38.3542404175,4.0,4.3118376732,0.0,982.0800170898,7.8360590935,0.1178511307,0.3860827684,0.274971664,0.5285557508,397.0,0.1020620763,3.9491717815,1619.4377441406,0.1503890902,1928.3292236328,0.1882466078,7.0327334404,6.0725932121,0.0,0.536342144,0.4040603042,130.7100067139,31.8911132813,13.997209549,0.4814111292,16.84375,0.0,7.7134985924,-0.1691363007,0.6719138622,0.0,29.9418907166,0.0,6.7507786751,-0.0703167245,3.9256198406,1.3027493954,1.4737551212,43.9430236816,0.0892537087,1.0,45.7177848816,0.1143541113
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.0012818928,2.6641838551,0.0,0.8817318678,0.0,140.0200042725,2.5403363705,0.0,0.1666666716,0.0833333358,0.1666666716,54.0,0.0,0.3333333433,310.4320373535,0.027777778,331.3599853516,0.0248451997,3.9654064178,1.0,0.0,0.0,0.1668019891,40.4599990845,9.5489377975,4.2982797623,0.3333333433,6.125,0.0,2.5199999809,-0.0340428241,0.1290994436,0.0,8.6641836166,0.0,1.1380711794,-0.0821191072,1.4876033068,0.4714045227,0.2068062276,11.328368187,0.0340428241,0.0,10.1028366089,0.0166666675
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.3936080039,31.4238185883,5.0,2.9786207676,0.0,752.049987793,6.1290655136,0.0,0.4168145359,0.1134022996,0.3143838942,204.0,0.0,3.0282702446,1048.5203857422,0.0414556712,1239.3322753906,0.0965318158,1.9692593813,6.6319756508,0.1666666716,0.5,0.4849330187,70.5,20.0433826447,9.570813179,0.9449408054,13.4320983887,2.436678648,5.3254437447,-0.1726192385,0.5767638683,3.0261137486,19.8272018433,0.0,7.7521429062,0.0299207978,2.5599999428,1.3893735409,1.1721487045,29.459936142,-0.383951813,1.0,32.9862174988,0.0959113389
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0249314327,26.3286762238,0.0,3.3842525482,0.1666666716,628.049987793,6.1361083984,0.0,0.6220084429,0.1666666716,0.25,262.0,0.0,2.4054362774,1333.5505371094,0.055555556,1542.6560058594,0.0802477896,8.6919021606,1.5326188803,0.0,0.0,0.2096299827,94.5599975586,25.3966674805,12.3619976044,0.5,13.4320983887,0.0,5.3254437447,-0.0475108176,0.8030031323,0.0,26.784740448,0.0,5.965991497,-0.0172312334,3.0625,1.7767089605,1.512123704,35.4467201233,0.0009069965,0.0,36.000617981,0.1661714911
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,-0.0103435898,7.1311039925,2.0,1.9171812534,0.0,124.0599975586,2.6781842709,0.1178511307,0.1666666716,0.1858925074,0.2041241527,68.0,0.125,0.4646156132,458.7322387695,0.1184016988,511.0592041016,0.0735943988,0.0,0.5,0.0,0.3333333433,0.1914869398,,17.7566547394,1.4142135382,0.5,7.1111111641,0.0,2.7222223282,-0.0655553415,0.4197330475,0.0,14.111243248,0.0,1.539881587,0.0170649178,1.7041419744,0.7886751294,0.6859561801,22.1411895752,-0.0702171847,0.0,14.6355266571,0.0372678004
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0364178829,16.0210056305,3.0,2.3986091614,0.0,469.0400085449,4.4975776672,0.1178511307,0.1360827684,0.253436774,0.286596477,150.0,0.0912870914,1.3996167183,698.1131591797,0.111313574,801.7623291016,0.1041280925,7.5754766464,1.0,0.0,1.0,0.1212428436,45.5600013733,14.8544330597,6.8832025528,0.0,9.5510206223,0.0,4.4814815521,-0.061258886,0.2691617906,0.0,15.5781946182,0.0,2.8572247028,0.031802617,2.0833332539,0.4694161117,0.6746249795,19.7167625427,-0.0421247073,0.0,17.8274803162,0.0592965446
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.0647164136,24.717086792,2.0,3.3592669964,0.0,784.0300292969,6.5051121712,0.0785674229,0.4519808292,0.3305272162,0.7227113247,193.0,0.0279508494,3.2518115044,1137.6107177734,0.1131608337,1380.5524902344,0.2210763246,3.9654064178,10.8793230057,0.200000003,0.0,0.1435440928,,17.0799636841,8.774230957,0.0,11.1111106873,1.5365290642,4.0329217911,-0.0643381029,0.63428092,5.3737792969,18.8309268951,0.0,8.6402635574,0.0064515267,1.6752136946,1.2137979269,1.4385147095,28.6894702911,-0.0632338077,1.0,29.828037262,0.162544772
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InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.0537859574,9.1624612808,1.0,1.1406121254,0.0,290.0299987793,2.940166235,0.0,0.0,0.0833333358,0.1422588974,115.0,0.0,0.7889911532,492.4517211914,0.027777778,529.3900146484,0.0248451997,3.3019273281,0.9654893875,0.0,0.0,0.2235676944,52.8199996948,12.9089260101,6.294690609,0.1428571492,9.0909090042,0.8944271803,4.1326532364,-0.105715856,0.2490711957,1.1447142363,11.9965543747,0.0,,0.0160901062,3.2653062344,0.9010475874,,16.0482978821,-0.0116178514,1.0,12.3286466599,0.0
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,-0.0230196752,23.6647415161,2.0,3.112650156,0.0,784.0200195313,6.2133698463,0.0641500279,0.277777791,0.3781793118,0.7313591242,190.0,0.0279508494,3.372177124,1193.1160888672,0.1361479908,1444.0979003906,0.2203158438,8.9603700638,5.2961192131,0.0,0.0,0.116144903,,16.7199764252,16.0852966309,0.0,11.1111106873,2.0221858025,4.3491125107,-0.0535043143,0.4487189949,1.2932046652,18.6647415161,0.0,7.4081578255,-0.008723598,1.7645429373,0.9690889716,1.1036629677,27.1632976532,0.0014610711,0.0,27.9971122742,0.1037446782
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,-0.0001866357,10.9962759018,1.0,1.9756555557,0.0,493.0199890137,4.0952086449,0.1178511307,0.0833333358,0.2347080559,0.3103012145,140.0,0.0294627827,1.6045770645,613.7318115234,0.0580769517,692.2722167969,0.0647992268,5.575545311,1.6509636641,0.0,0.0,0.3440923393,18.4599990845,13.5489377975,8.8311405182,0.0,8.5917158127,1.8618652821,3.8062283993,-0.2563486099,0.2357022613,0.6694329381,14.328368187,0.0,2.3466908932,0.0865051746,1.8595041037,0.5374574661,0.4732709825,19.1028366089,-0.0020131671,0.0,15.328368187,0.013888889
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,-0.0050717494,3.6641838551,4.0,0.8455263376,0.0,214.0299987793,1.7320507765,0.0,0.0,0.0,0.0,36.0,0.0,0.0,213.9010009766,0.0,201.2539672852,0.0,0.5,0.0,0.25,1.0,0.0585289784,32.6699981689,8.4944448471,0.0,0.0,7.0,2.3094010353,4.1666665077,-0.0320381671,0.1000000015,0.0,7.245824337,0.0,0.0,0.0282179713,2.6666667461,0.2041241527,0.2408248335,7.2182068825,-0.0203725435,0.0,6.9965543747,0.0
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.1179247424,12.0,0.0,2.3459892273,0.0962250456,674.049987793,3.7320508957,0.0,1.288675189,0.0,0.0,62.0,0.0,0.0,448.1398010254,0.0,479.096496582,0.0,0.0,0.0,4.307618618,0.0,0.3303121924,36.5999984741,18.5048465729,0.0,0.0,11.0,0.0,3.5999999046,-0.3648589849,1.1248793602,0.0,19.4545764923,0.0,3.6547005177,0.4803974926,1.9753086567,1.4622504711,2.1907706261,27.2133998871,-0.3986193538,0.0,21.9867744446,0.5088880658
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,-0.0334166028,17.8269233704,1.0,2.6603937149,0.0,659.0300292969,5.0994877815,0.0785674229,0.3343557715,0.3831252456,0.4948606193,161.0,0.0408248305,1.4342056513,858.2907104492,0.1508037597,996.0125732422,0.1612309366,6.4099259377,1.3103706837,0.3333333433,0.0,0.2381107658,23.5499992371,15.4944448471,6.6417274475,0.0,10.5155553818,2.6063895226,4.2448978424,-0.0837511271,0.4871295691,2.4494898319,16.3568210602,0.0,5.3608736992,-0.0786596909,2.0204081535,0.94163239,1.1155486107,23.3812255859,0.0759623721,1.0,22.048576355,0.1416175961
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.05344503,17.3213233948,4.0,1.8177865744,0.0,842.049987793,3.5206029415,0.0,0.1178511307,0.0,0.0,189.0,0.0,0.8922285438,588.9241333008,0.0,594.6478881836,0.0,4.7217674255,0.0,0.1000000015,1.4142135382,0.2076708525,65.2600021362,16.6289024353,2.080083847,0.25,14.0,3.1556169987,9.5510206223,-0.1691924036,0.1154320389,0.400000006,14.9102869034,0.0,1.3291456699,0.1494106203,7.0399999619,0.402368933,0.2253586203,16.6851272583,-0.1234176531,0.0,18.0727481842,0.0141421352
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,-0.0217534751,12.9971113205,0.0,1.9895296097,0.0,397.0199890137,4.4055938721,0.0,0.2480056435,0.1360827684,0.310875237,108.0,0.0,1.5333729982,763.9471435547,0.0481125228,884.426574707,0.0796118155,6.1204638481,3.9654064178,0.0,0.0,0.0539553091,52.0400009155,12.7199764252,11.1063156128,0.0,8.5917158127,0.0,3.3950617313,-0.0169400014,0.3110042214,0.0,13.3323707581,0.0,4.3262429237,-0.0052241795,1.5625,0.7435700297,0.6812855601,18.6647415161,0.0038925735,0.0,18.9971122742,0.0689458549
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0310735703,1.5534659624,0.0,0.2671958506,0.0,34.0400009155,1.3938468695,0.0,0.0,0.0,0.0,29.0,0.0,0.0,115.4480285645,0.0,106.5150222778,0.0,0.0,0.0,0.0,1.0,0.1520775855,56.4599990845,7.8544330597,0.0,0.0,6.0,0.5,3.2000000477,-0.0806895345,0.1000000015,0.0,6.412009716,0.0,0.0,0.0653918833,3.0,0.2886751294,0.0855461881,6.245824337,-0.0918147117,0.0,5.1903572083,0.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.0394603759,53.9104270935,5.0,5.2084999084,0.1178511307,1900.0699462891,10.0932712555,0.1924500912,0.9755618572,0.3832766414,0.5941160321,396.0,0.1272402257,3.9629693031,1778.2010498047,0.2253660858,2116.3674316406,0.3014872968,6.7906446457,7.1753926277,0.200000003,0.0,0.8525502682,96.3000030518,30.0068016052,17.0301761627,1.2804902792,19.7530860901,3.2093026638,7.9349999428,-0.4332011938,1.0305105448,3.4945671558,30.155292511,1.9000024796,10.1778497696,-0.0233081151,3.7040815353,2.1144943237,2.3388261795,45.8666915894,0.0416607372,3.0,55.0207138062,0.2551217377
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,-0.1218913347,27.5719432831,8.0,3.966063261,0.0,814.0599975586,4.8844308853,0.0,0.1178511307,0.2041241527,0.1310943514,223.0,0.0,1.4085745811,1196.32421875,0.0912870914,1334.7373046875,0.0787234753,7.8177809715,0.0,0.0,0.0,0.5169186592,82.3300018311,29.5244197845,2.7463562489,0.0,11.484375,0.0,5.9149999619,-0.2829301655,0.7210748792,0.0,23.612329483,0.0,2.4920604229,-0.2188883722,3.5,0.6064930558,1.580545783,35.8535461426,0.3350504637,0.0,31.5990962982,0.1677051038
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.0,37.0299987793,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,154.2238311768,0.0,128.0276794434,0.0,0.0,0.0,0.0,0.0,0.0638763979,88.6699981689,10.8477287292,0.0,0.0,4.0,0.0,1.3333333731,-0.0432314388,0.1936491728,0.0,5.0021557808,0.0,0.0,0.0112932362,,0.5773502588,0.0,7.5869164467,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,-0.0386559516,2.6641838551,2.0,0.7359378934,0.0,127.0199966431,2.0520951748,0.1443375647,0.0,0.1020620763,0.1020620763,44.0,0.0392837115,0.2041241527,228.3010253906,0.027777778,239.7091217041,0.0124225998,3.3019273281,0.0,0.0,0.0,0.2623172998,33.3699989319,8.5489377975,2.8284270763,0.0,5.1428570747,0.0,2.34375,-0.1060950086,0.0833333358,0.0,7.9962759018,0.3333333433,0.2041241527,-0.0934500396,1.185185194,0.2041241527,0.1334928423,9.328368187,0.1070423573,0.0,5.1065611839,0.0
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,-0.0016165025,23.7369327545,2.0,2.2849433422,0.0,916.0900268555,6.309855938,0.2357022613,0.1666666716,0.3180413842,0.4198975563,416.0,0.0634834766,2.2778594494,948.6439208984,0.0650428757,1058.9301757813,0.0592920706,3.0256686211,1.6766717434,0.5,1.1501014233,0.6298726797,,24.8978157043,7.1051030159,0.5,16.371881485,1.5201199055,7.8520407677,-0.4706389606,0.587926507,1.1458516121,25.1247692108,0.8164966106,3.2269389629,0.2388835102,5.37890625,1.5206207037,0.5793290734,34.3656005859,-0.094540149,0.0,27.0650539398,0.0087841051
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-0.0994823426,30.8583774567,1.0,2.096988678,0.0,718.0999755859,5.9287004471,0.0,0.5100855827,0.0,0.0,251.0,0.0,1.017570734,746.938659668,0.0,820.1167602539,0.0,0.200000003,4.8324098587,0.0,1.4142135382,0.7486750484,163.25,24.501247406,3.9667105675,3.9092679024,18.0,0.3162277639,8.9917354584,-0.2126146704,0.5083295107,1.132160902,20.5707473755,0.0,4.8504552841,-0.1189123169,5.6804733276,1.2586736679,0.9061870575,27.3418636322,-0.036623206,1.0,34.4953613281,0.0916609988
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,-0.0604181848,35.1359329224,1.0,2.3894605637,0.0,54.0499992371,2.9324784279,0.0,0.496011287,0.0,0.0,70.0,0.0,0.0,802.0172729492,0.0,843.9575805664,0.0,0.0,3.9654064178,0.0,0.0,0.1489955783,0.0,48.5637664795,0.0,0.0,10.0,0.0,4.0,-0.0612578578,0.9095938206,2.1491398811,18.7586860657,0.0,2.6071224213,-6.364424189087e-05,3.1111111641,1.0515668392,2.0290665627,39.1359329224,0.0001724979,2.0,43.0394058228,0.4138154984
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,-0.1229046434,18.9851036072,3.0,1.0766016245,0.0,285.0700073242,2.4142136574,0.0,0.0,0.0,0.0,114.0,0.0,1.1547005177,444.5326538086,0.0,467.8856201172,0.0,1.5,0.75,0.0,0.0,0.7227678895,115.1399993896,18.0068016052,4.326748848,3.1143274307,13.0,0.0,6.4533333778,-0.3522323966,0.3517630398,0.0,14.4911079407,0.0,1.7474002838,-0.2413890511,8.3333330154,1.428869009,0.3237733543,19.8145141602,0.632417202,3.0,15.3207960129,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,-0.0011822109,7.4945530891,1.0,1.2447898388,0.0,199.0299987793,3.0033226013,0.0,0.1666666716,0.0833333358,0.1314458549,88.0,0.0,0.9199573994,407.9721984863,0.027777778,443.2663574219,0.0402003787,3.3019273281,0.3333333433,0.0,0.0,0.0652770624,45.8199996948,11.9089260101,5.6568541527,0.5,8.1000003815,1.6329932213,3.4082839489,0.00701688,0.2784700692,1.0,11.2731170654,0.0,1.4982668161,-0.0229504034,2.2857143879,0.7886751294,0.3824076056,14.7710237503,-0.015483873,0.0,12.6607379913,0.0124225998
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,-0.3096605539,35.0936393738,7.0,3.3336560726,0.2886751294,1516.0600585938,5.9944272041,0.0,0.4330126941,0.0833333358,0.1005922332,449.0,0.0,1.9871152639,1296.9456787109,0.027777778,1402.0406494141,0.0252291188,5.1520996094,0.7937005162,1.4142135382,0.0,0.5475044847,63.9700012207,37.9383811951,7.0948553085,0.0,19.047618866,5.2646193504,9.2091836929,-0.3601723015,1.6270407438,3.03957057,31.9493045807,1.1052094698,3.8508634567,0.0953354836,7.7051129341,2.2918374538,1.6272722483,37.6072654724,0.1010771766,0.0,37.0404548645,0.25
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,-0.0006128442,2.6641838551,2.0,0.950712204,0.0,183.0299987793,1.7820217609,0.0,0.2357022613,0.0,0.0,36.0,0.0,0.0,190.3343505859,0.0,181.9689025879,0.0,0.0,0.0,0.3333333433,0.0,0.0654371083,45.8199996948,8.9089260101,1.0,0.5,7.0,1.4142135382,3.0612244606,0.007333315,0.2256073356,1.4142135382,7.2731170654,0.0,0.2357022613,-0.023206763,2.6666667461,0.5690355897,0.4051075578,8.7710237503,-0.0162322614,0.0,7.4945530891,0.0304290317
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,-0.118935205,22.5710258484,2.0,2.9462292194,0.0,884.0599975586,5.4335975647,0.0962250456,0.1642664224,0.334369868,0.3349314928,250.0,0.0527046286,1.8579862118,950.3294677734,0.1301808357,1082.8675537109,0.1196339056,8.1850233078,2.249576807,0.0,1.0,0.3364857137,,20.4033718109,8.3648319244,0.200000003,13.4320983887,0.0,6.25,-0.1458069384,0.4990136623,0.0,20.408285141,0.6324555278,4.2087993622,0.012647599,3.7288942337,1.15082407,0.9378801584,28.0409736633,-0.0039970861,1.0,24.4324111938,0.0706011355
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0209413078,7.8309264183,0.0,1.0952703953,0.0,374.0299987793,2.877010107,0.0,0.0,0.1020620763,0.0721687824,120.0,0.0,0.739859581,495.4420166016,0.032075014,518.6859130859,0.014344383,6.0836434364,0.0,0.5,1.4142135382,0.1062362045,27.9599990845,12.0799636841,3.0418217182,0.0,9.0909090042,1.7383286953,4.7928996086,-0.019544946,0.2745355964,0.5,12.2185316086,0.0,0.9532327652,-0.0030482591,3.7869822979,0.612372458,0.208842352,14.1909141541,-0.0642756373,0.0,11.1632966995,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,-0.0175044183,6.6440958977,0.0,1.3642612696,0.0,184.0299987793,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,498.3687133789,0.0240562614,541.5866699219,0.0550550148,1.6509636641,1.6509636641,0.0,0.0,0.1022870168,52.0400009155,17.4327297211,5.8538007736,0.0,7.1111111641,0.0,2.7222223282,-0.0191074349,0.3432217836,0.0,11.2841081619,0.0,2.0759329796,-0.0281512365,1.7041419744,0.7600796819,0.5714117289,16.5682163239,-0.0078184409,0.0,17.0104885101,0.0545544736
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0987905934,257.476348877,0.0,15.9948968887,0.716506362,256.1099853516,13.9834394455,0.8753470778,5.7660651207,3.4148900509,10.5035638809,218.0,0.9378092289,8.9235363007,3737.8901367188,3.8598394394,5521.0073242188,12.48508358,0.0,0.0,0.0,0.0,0.5376794338,0.0,105.8402862549,0.0,0.0,13.4399995804,0.0,2.2222223282,0.0640422404,5.4993667603,0.0,46.4691123962,0.0,74.9869308472,-0.1131403968,0.4733727872,4.7797007561,21.6349868774,125.025894165,-0.5161253214,0.0,277.4229736328,7.3274292946
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,-0.0393919982,164.5137329102,0.0,10.6432332993,1.1547005177,5109.259765625,22.0939540863,0.0,2.4730381966,0.3379157186,0.8971627355,2704.0,0.0,11.3822622299,5283.80859375,0.1258635819,6368.6958007813,0.2738633156,9.3652629852,0.0,0.1111111119,0.0,1.6231976748,404.4200134277,99.0624465942,37.7282447815,8.2550725937,49.4343185425,3.1706423759,19.0768928528,-0.603744626,2.8212103844,5.059668541,106.065574646,2.4130556583,32.5541152954,-0.0920898318,11.0048208237,8.672504425,4.8312802315,133.9527130127,-0.1105801389,0.0,148.7462768555,0.5362750888
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.1648278087,21.0993919373,2.0,2.1134495735,0.0,689.0599975586,4.5461120605,0.0,0.0833333358,0.1020620763,0.0589255653,213.0,0.0,1.7074826956,813.8690795898,0.032075014,889.7373046875,0.0185185187,8.5699529648,1.9441612959,0.0,0.0,0.5050279498,106.6200027466,20.8178520203,9.4219636917,0.125,15.0588235855,0.0,8.1632652283,-0.4239702523,0.3318496943,0.0,19.3249225616,1.1547005177,2.3815805912,0.2553091943,6.4793386459,1.1498298645,0.5962613821,25.4269866943,-0.1243362948,0.0,21.3249225616,0.0481125228
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,-0.1480009854,19.8262481689,4.0,1.2733556032,0.0,420.0700073242,3.1162884235,0.0,0.1178511307,0.0,0.0,144.0,0.0,0.4341952801,529.6229858398,0.0,543.3055419922,0.0,1.1052094698,0.3333333433,0.0,1.4142135382,0.3510638475,85.4899978638,24.1161251068,2.249576807,0.6463304162,13.0,0.6850067377,7.4081630707,-0.1894518882,0.2980062366,1.0,16.1941165924,0.0,2.1386401653,0.0630024225,6.1224489212,0.8106172085,0.2978331149,19.3010482788,-0.0110470522,0.0,19.9023017883,0.0141421352
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-0.0011825055,6.4945530891,0.0,0.9670121074,0.0,124.0299987793,2.5926389694,0.0,0.1666666716,0.1020620763,0.0589255653,69.0,0.0,0.4511844516,326.5857849121,0.032075014,350.3439941406,0.014344383,6.0836434364,0.0,0.0,0.0,0.0652770624,45.8199996948,10.9089260101,3.0418217182,0.5,7.1111111641,0.0,3.239669323,0.0070168902,0.1118033975,0.0,10.2731170654,0.0,1.0404400826,-0.0229502823,2.0,0.5,0.1899574995,12.7710237503,-0.0154836476,0.0,10.6607379913,0.0124225998
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,4.0,0.7440169454,0.0,166.0200042725,1.5,0.0,0.0,0.125,0.0,36.0,0.0,0.0,169.2142333984,0.0416666679,169.1418457031,0.0,3.3019273281,0.0,0.0,0.0,0.3634657562,18.4599990845,7.5489382744,0.0,0.0,4.1666665077,0.0,2.2222223282,-0.1817328781,0.0,0.0,7.3283677101,0.0,0.0,-0.1817328781,1.3333333731,0.0,0.0,7.3283677101,0.1817328781,0.0,3.7744691372,0.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,-0.0023004054,3.3320920467,1.0,1.3303902149,0.0,233.0200042725,2.5634961128,0.1178511307,0.1178511307,0.2011844665,0.1666666716,51.0,0.079056941,0.25,352.418762207,0.0779184103,379.0969848633,0.0509087592,3.3019273281,0.0,0.0,0.0,0.1833829135,20.3099994659,9.1344566345,2.3784141541,0.0,6.125,1.5196713209,2.5199999809,-0.1081389636,0.1558368206,0.3333333433,8.8306474686,0.0,0.7357022762,0.0549030714,1.25,0.402368933,0.3594718575,11.3841133118,-0.0361551568,3.0,7.9962759018,0.0263523143
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,-0.0880708992,27.8153190613,2.0,2.1208927631,0.0,423.0700073242,5.9917297363,0.2621887028,0.3707908094,0.2347080559,0.3393459022,270.0,0.0733043998,2.073056221,885.028503418,0.0544982255,1019.9538574219,0.0521887913,4.7550501823,4.1140232086,0.0,0.0,0.514703989,116.1800003052,22.5923213959,10.7516336441,0.5952754021,14.4099721909,0.0,6.4378700256,-0.2462103963,0.3450098634,0.0,22.0997619629,1.2625323534,4.5089211464,-0.012159829,3.75,1.3402068615,0.6111943126,31.2025985718,0.0113497218,1.0,26.5383224487,0.0419318825
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,2.0,0.9560235143,0.0,114.0299987793,1.6438468695,0.1443375647,0.0,0.1443375647,0.0,29.0,0.0559016988,0.0,306.8047790527,0.075000003,315.960357666,0.0,1.0,0.0,0.0,0.0,0.1550812274,63.1899986267,12.8477287292,1.0,0.0,4.1666665077,0.0,1.6326531172,-0.1113704219,0.150000006,0.0,8.334526062,0.0,0.0,0.0383092724,0.9795918465,0.2886751294,0.2121320367,11.9192867279,-0.0044794646,0.0,5.3395705223,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.1813225001,81.4804611206,4.0,3.6167619228,0.125,252.0399932861,3.0,0.0,0.0,0.0,0.0,48.0,0.0,0.0,602.6190795898,0.0,622.653137207,0.0,3.0,0.0,0.0,0.0,0.2382253706,40.4599990845,97.0651168823,0.0,0.25,9.0,0.0,3.9200000763,-0.0544596799,0.7071067691,0.0,19.9695358276,0.0,0.0,0.0673163533,2.0,0.7071067691,2.5574369431,21.9695358276,-0.3132918477,0.0,47.9086036682,0.0
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0246710982,7.1583042145,2.0,0.6425840855,0.0,140.0500030518,1.991563797,0.0,0.1666666716,0.0,0.0,43.0,0.0,0.0,233.6888427734,0.0,231.1928863525,0.0,0.0,0.0,0.0,1.0,0.1578928083,76.75,10.6289024353,0.5,0.25,8.0,1.0,3.9375,-0.1126621217,0.1207106784,0.3333333433,8.7441015244,0.0,0.3333333433,0.0914370418,2.8125,0.5,0.2242723256,10.5189418793,-0.0823924243,0.0,10.2421007156,0.0158113874
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,0.0,0.3757925928,0.0,61.0099983215,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,209.4044799805,0.0,185.7632598877,0.0,0.0,0.0,0.3333333433,0.0,0.0254008099,0.0,12.7127532959,1.0,0.0,5.0,1.4142135382,2.25,-0.0081307041,0.2314550281,1.4142135382,5.9517374039,0.0,0.0,-0.0044072596,4.0,0.4082483053,0.1636634171,7.9034748077,-0.0001624408,2.0,3.9517374039,0.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,-0.1936144978,19.8196353912,4.0,1.8684257269,0.7071067691,512.0900268555,3.6556484699,0.0,0.0,0.0,0.0,250.0,0.0,1.1845937967,496.8862915039,0.0,522.9065551758,0.0,6.1204638481,0.0,0.0,1.0,0.5710735321,32.6699981689,27.5067100525,0.0,0.0,17.0,0.0,7.4380164146,-0.3461595774,0.4570406973,0.0,20.736536026,0.0,1.416449666,0.1360040307,12.25,3.3254444599,0.3965319097,35.7211837769,0.0014875215,0.0,20.8196353912,0.0
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,-0.0345791765,4.0241718292,4.0,1.2088580132,0.0,233.0399932861,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,299.3394775391,0.0559016988,315.014465332,0.0250000004,3.3019273281,0.0,0.0,1.1547005177,0.1348225623,44.7000007629,9.8544330597,0.0,0.0,6.125,0.0,3.1111111641,-0.0617901199,0.1000000015,0.0,9.5781946182,0.0,0.4927992821,-0.0301547498,1.7999999523,0.2041241527,0.1822461784,10.5505771637,0.0311528146,0.0,8.3565425873,0.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,-0.0265779197,28.6641845703,2.0,3.5029163361,0.0,1301.0200195313,6.8247771263,0.0,0.1916383207,0.1666666716,0.2628917098,340.0,0.0,2.5137917995,1395.0216064453,0.055555556,1598.0515136719,0.0526229776,12.1977014542,5.0082883835,0.200000003,0.0,0.1582599282,40.4599990845,21.5489387512,21.1690063477,0.0909090936,16.371881485,4.8438839912,7.8520407677,-0.04741171,0.4925145507,3.1556169987,21.6641845703,0.0,5.7088851929,-0.0264992565,4.25,1.1828491688,1.1600563526,29.3283672333,-0.0064042746,0.0,31.3283672333,0.0901755616
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InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,-0.0289668776,16.4956665039,2.0,2.6420428753,0.0,817.0300292969,5.9416041374,0.0,0.2845177948,0.1513747126,0.3264541924,280.0,0.0,1.9067127705,1000.0188598633,0.0518340394,1117.1563720703,0.0889038146,5.99731493,3.1932263374,0.125,0.0,0.127317816,50.7400016785,18.0799636841,10.942073822,0.0,13.4320983887,3.0606179237,6.25,-0.0060559902,0.5110937953,3.0552105904,18.858543396,0.0,3.7343146801,-0.057200633,3.7288942337,1.0778975487,0.9311973453,25.3294811249,-0.0072187004,0.0,24.994222641,0.0853803232
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0803435221,63.9806175232,2.0,5.2114515305,0.5773502588,1397.1099853516,10.2818078995,0.0,1.1746230125,0.1814436913,0.4698786438,585.0,0.0,5.0979766846,2413.1047363281,0.0661547184,2863.3481445313,0.1588294059,4.8351197243,10.6923065186,0.25,0.0,0.608032465,166.9600067139,47.3967666626,18.007276535,4.1736187935,23.6586894989,2.6761929989,8.859375,-0.2086917013,1.5056860447,3.7484116554,50.702419281,0.0,13.3368320465,-0.0205632057,5.4375181198,4.3165659904,2.410725832,62.979801178,-0.1317034215,0.0,66.1001434326,0.2622358799
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,3.0,1.0,1.2510730028,0.0,268.0,2.3020951748,0.0,0.0,0.1020620763,0.0721687824,60.0,0.0,0.3484617174,380.5791625977,0.032075014,395.764465332,0.0226804614,7.7323160172,0.0,0.0,0.0,0.0,0.0,8.0,3.9654064178,0.0,6.125,2.0041451454,3.1111111641,0.0,0.1178511307,0.5,8.0,0.0,0.4927992821,0.0,1.7999999523,0.2041241527,0.2539339066,9.0,0.0,0.0,7.0,0.0
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.154155761,22.7555408478,2.0,2.4662597179,0.0833333358,469.049987793,4.791223526,0.0,0.5374574661,0.0481125228,0.2123789489,111.0,0.0,1.2261012793,692.3186645508,0.0125000002,795.1641235352,0.0339611135,0.5,1.5,0.25,0.0,0.4085141122,,16.0433826447,2.3811016083,0.75,11.0769233704,2.3094010353,4.0221605301,-0.2992519736,0.5676015019,1.6868653297,14.6610174179,0.0,5.4053993225,0.2874409854,1.7751479149,1.2213008404,1.4988574982,22.5704059601,-0.3391370475,2.0,27.318031311,0.1207106784
InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,-0.0023347437,14.6644620895,2.0,3.4746587276,0.0,2095.0300292969,4.2474002838,0.0,0.0,0.0,0.0,413.0,0.0,1.0921801329,848.8977661133,0.0,834.1677856445,0.0,21.2152175903,0.0,0.0666666701,1.0,0.0618683212,32.6699981689,19.4944458008,0.0,0.0,18.0,4.1446256638,15.0588235855,-0.0366798937,0.1414213628,0.0,18.2458248138,0.0,0.246399641,0.0339780115,15.0,0.2886751294,0.1577350199,18.0520210266,-0.0256960653,0.0,16.9965553284,0.0
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.1933491677,0.0,61.0299987793,0.8164966106,0.0,0.0,0.0,0.0,19.0,0.0,0.0,93.8053283691,0.0,81.213180542,0.0,0.0,0.0,0.0,0.0,0.2596154213,53.3100013733,6.9089260101,0.0,0.0,5.0,0.0,2.25,-0.2292666584,0.0456435457,0.5,5.1624612808,0.5,0.0,0.1423079818,4.0,0.4082483053,0.0456435457,5.881401062,-0.0428490415,0.0,2.4982771873,0.0
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0259293132,18.6851882935,3.0,2.5121717453,0.0,494.049987793,4.8247041702,0.1178511307,0.1360827684,0.2347080559,0.3591167629,163.0,0.0912870914,1.6919691563,730.9719848633,0.111313574,847.5094604492,0.1142711043,7.5754766464,1.0,0.0,0.8944271803,0.1609027535,55.7299995422,16.6289024353,6.8832025528,0.1428571492,10.5155553818,0.0,4.6799998283,-0.0356525667,0.3300198615,0.0,17.1316604614,0.0,3.5530941486,-0.0009260966,2.3431952,0.7580912113,0.7401904464,22.380947113,-0.0503823496,0.0,20.4916648865,0.0592965446
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.1843421161,68.7629470825,2.0,5.3738808632,0.5773502588,1397.1099853516,10.2921543121,0.0,1.1867518425,0.1842498034,0.4386640787,595.0,0.0,5.1376466751,2422.2368164063,0.0666533038,2872.2165527344,0.1498382092,5.1431846619,10.5928373337,0.25,0.0,0.5886468291,166.9600067139,47.3967666626,16.8899765015,3.4867012501,23.6586894989,2.2148087025,8.859375,-0.2286501229,1.461478591,4.1407394409,50.702419281,0.0,14.8453550339,0.0025826129,5.2577776909,4.2371063232,2.6001360416,62.979801178,0.032200098,0.0,68.0492248535,0.3319165707
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0226432234,27.238401413,4.0,1.9388232231,0.0,351.0400085449,3.1019477844,0.1178511307,0.1666666716,0.1513747126,0.2675286233,89.0,0.0392837115,0.8354064226,649.2329711914,0.0504582375,689.9271850586,0.1086460277,0.5,1.6509636641,0.0,0.0,0.4484504759,38.6899986267,122.9620666504,2.9416828156,0.0,8.1000003815,0.4472135901,3.4082839489,-0.2322307676,1.0185608864,1.5,21.2263793945,0.5773502588,1.5903943777,-0.0793997124,1.9911111593,0.7041241527,1.1266974211,34.8988609314,0.088327907,0.0,38.2523918152,0.1408590376
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,-0.0037943714,21.9965553284,1.0,3.0681664944,0.0,752.0200195313,6.0778813362,0.0785674229,0.1916383207,0.3735969365,0.6281752586,261.0,0.0441941731,3.1839244366,1155.0572509766,0.1538961083,1376.1827392578,0.2186677903,9.7283735275,5.931661129,0.0,0.0,0.1475026011,32.5900001526,18.1344566345,17.9952964783,0.0,12.0554018021,1.2694094181,4.9382715225,-0.0847619697,0.5229973197,1.481647253,19.6644630432,0.0,5.7600717545,0.0165650006,2.4197530746,1.2178713083,1.0237314701,28.3841133118,-0.0014073736,1.0,25.6644630432,0.0797588974
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.025797436,10.4906749725,2.0,1.0665194988,0.0,310.049987793,2.3956546783,0.0,0.1666666716,0.0,0.0,85.0,0.0,0.3800398409,352.0851135254,0.0,351.7122802734,0.0,2.3811016083,0.0,0.0,1.0,0.1578175426,76.75,12.6289024353,1.0400419235,0.25,10.0,1.6509636641,5.7600002289,-0.1127985939,0.1207106784,0.200000003,10.7441015244,0.0,0.7357022762,0.0917155743,4.4800000191,0.5,0.2035616487,12.5189418793,-0.0830140412,0.0,12.4082860947,0.0158113874
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0226941146,4.0517430305,2.0,0.5135271549,0.0,79.0400009155,1.7320507765,0.0,0.0,0.0,0.0,36.0,0.0,0.0,169.1557617188,0.0,160.6523284912,0.0,0.5,0.0,0.0,1.0,0.1473644376,56.4599990845,8.8544330597,0.0,0.0,7.0,1.1547005177,4.1666665077,-0.0776967481,0.0707106814,0.0,7.412009716,0.0,0.0,0.0590976588,2.6666667461,0.2041241527,0.1312009692,7.412009716,-0.0777772442,0.0,7.3565425873,0.0
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,-0.028217284,16.1632976532,0.0,2.4032406807,0.0,817.0300292969,5.5421285629,0.0,0.1666666716,0.1853954047,0.1792068779,305.0,0.0,1.9466391802,958.6168212891,0.0598527938,1057.5721435547,0.0391895808,10.2685756683,0.7937005162,0.5,0.3651483655,0.1941131055,27.9599990845,18.0799636841,9.1283807755,0.0,13.4320983887,2.9205727577,6.8052930832,-0.0597707368,0.4472135901,1.3924766779,19.1909141541,0.0,2.3431887627,-0.0466382243,4.3017830849,0.9082483053,0.7321356535,24.3294811249,-0.0119544659,0.0,22.6618518829,0.0745356008
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,-0.0723515153,7.3286466599,1.0,1.0117474794,0.0,271.049987793,2.1753213406,0.0,0.0,0.0,0.0,98.0,0.0,0.4857022464,313.2571105957,0.0,309.3746643066,0.0,2.3811016083,0.0,0.0,1.0,0.2546003759,69.9700012207,13.0433835983,1.6509636641,0.6506976485,10.0,1.0400419235,5.7600002289,-0.1263290346,0.2059710771,0.200000003,10.9100084305,0.0,0.3455220163,0.0493883118,7.0,0.6969234347,0.2033785731,12.4906749725,-0.0204417463,1.0,9.6607379913,0.0
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0245469175,19.5232849121,1.0,2.7032482624,0.0,519.0399780273,6.1554141045,0.0785674229,0.3938026726,0.3969402015,0.6669874787,182.0,0.0279508494,2.9187090397,1036.8815917969,0.1143890396,1253.4310302734,0.1558463871,4.2068572044,5.2961192131,0.0,0.6324555278,0.2193388641,52.0099983215,16.4399528503,9.6525754929,0.0,10.1730108261,1.0439745188,3.785599947,-0.172578156,0.4314733148,1.6708126068,18.3294811249,0.0,6.7419877052,0.1085241362,1.555555582,1.003067255,1.0371751785,27.2432613373,-0.0647538751,0.0,26.994222641,0.1130392402
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0498066768,25.4611034393,4.0,1.3116955757,0.0,420.0700073242,3.2579698563,0.0,0.2323078066,0.0,0.0,133.0,0.0,0.4263463616,560.0792236328,0.0,586.116027832,0.0,0.0,0.9654893875,0.1428571492,1.4142135382,0.345626235,85.4899978638,24.1161251068,1.5,0.5777570605,13.0,0.6324555278,6.4533333778,-0.202249527,0.5778005719,2.1822471619,16.1941165924,0.0,2.0900626183,0.1047240123,5.3333334923,1.1133666039,0.6348184943,22.7433204651,-0.1278217137,0.0,22.8540382385,0.077012375
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,4.0,0.5894067883,0.0,91.0199966431,1.6438468695,0.1443375647,0.0,0.1443375647,0.0,29.0,0.0333333351,0.0,177.6250762939,0.0333333351,182.7868041992,0.0,1.0,0.0,0.0,0.0,0.12690036,25.7800006866,6.7199759483,1.0,0.0,4.1666665077,0.6666666865,1.6326531172,-0.0846203715,0.1000000015,1.0,6.6647410393,0.0,0.0,0.0128357857,0.9795918465,0.2886751294,0.1154700518,8.024728775,0.008334402,0.0,2.0,0.0
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,-0.0454943031,53.8232002258,3.0,5.3054270744,0.0680413842,2714.0300292969,8.552904129,0.0,0.7335932255,0.2041241527,0.1020620763,337.0,0.0,3.7509632111,2040.9112548828,0.0641500279,2404.9750976563,0.032075014,18.9434337616,3.5167591572,1.961612463,0.0,0.3590863347,29.5400009155,27.9089260101,17.9223556519,0.0,22.2908096313,10.4634714127,10.5186271667,-0.2173959017,1.1387876272,6.5576467514,28.4948310852,0.5,11.5645866394,0.0500005595,5.517701149,1.8600749969,2.7859795094,39.4352073669,-0.0040134788,1.0,44.8266448975,0.43741256
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,0.0,3.0,1.1166929007,0.2041241527,183.0200042725,2.5557482243,0.4330126941,0.4927992821,0.4330126941,0.1443375647,35.0,0.1738003492,0.0,239.9555053711,0.1310943514,266.5178527832,0.0294627827,0.0,0.0,0.5,0.0,0.272739321,26.2999992371,8.5489377975,0.5,0.0,5.1428570747,1.0,1.2396694422,-0.1539666802,0.9987734556,1.0,7.9962759018,0.5,0.2886751294,0.0748017728,0.6666666865,1.2546010017,0.923733294,10.4386529922,-0.0572047532,1.0,6.6604599953,0.1005922332
InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0819292963,66.1468048096,3.0,5.6329622269,0.5773502588,1630.1099853516,10.8600320816,0.0,1.3412896395,0.1689578593,0.4916337132,637.0,0.0,4.9793229103,2426.2995605469,0.0629317909,2875.7192382813,0.1712087244,3.4876918793,12.5511426926,0.7663094401,0.0,0.5970013738,170.4499969482,48.3967666626,17.4492378235,4.306760788,24.638671875,3.1566288471,9.0944004059,-0.1768195629,1.6249459982,6.5050954819,51.702419281,0.0,14.6900253296,-0.0521718301,5.5067639351,4.4992952347,2.8133003712,64.9798049927,-0.1459992677,0.0,69.1001434326,0.3446978331
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,4.0,3.0,1.6624107361,0.0,369.0,2.860366106,0.0,0.1666666716,0.0680413842,0.2041241527,67.0,0.0,0.5044733286,487.7451171875,0.0240562614,525.6729736328,0.0721687824,1.6509636641,1.6509636641,0.7663094401,0.0,0.0,0.0,9.0,5.8538007736,0.0,7.1111111641,3.479380846,2.7222223282,0.0,0.4553418159,4.4414920807,9.0,0.0,2.0759329796,0.0,1.7041419744,0.7600796819,0.7904022932,12.0,0.0,0.0,10.0,0.0833333358
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,69.986946106,0.0,5.8567099571,0.0,192.0599975586,4.976067543,0.0,0.6666666865,0.0370370373,0.2222222239,102.0,0.0,0.8293446302,1161.4909667969,0.0370370373,1349.0023193359,0.2519763112,0.0,9.1254653931,0.0,0.0,0.2987281978,0.0,58.2765197754,0.0,0.0,10.0833330154,0.0,3.3950617313,0.0,1.3093073368,0.0,23.7104244232,0.0,7.019657135,-0.1493640989,1.5625,1.1547005177,4.4810876846,41.4208488464,-0.0746820495,0.0,90.6973724365,0.8571428657
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,-0.2472938895,17.7090358734,2.0,1.6034510136,0.0,259.0799865723,4.8585977554,0.2357022613,0.25,0.321975261,0.4358579516,181.0,0.0634834766,1.7495898008,575.0358886719,0.0643191561,667.7814941406,0.0609313212,1.0,2.5250647068,0.0,0.3651483655,0.49395293,,18.5378284454,3.697726965,0.5,10.5155553818,0.0,4.2448978424,-0.2863509357,0.267970413,0.0,18.4600296021,0.9428090453,3.2330274582,-0.0646698475,2.3431952,1.1220084429,0.4436292648,27.005613327,0.2926588058,0.0,21.0640640259,0.0226729941
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,-0.0070176814,6.1624612808,2.0,1.8727809191,0.0,369.0299987793,2.8134961128,0.0,0.1178511307,0.0833333358,0.1422588974,67.0,0.0,0.4699132144,398.9152832031,0.0645497218,430.0570983887,0.0934172347,3.9654064178,0.0,0.0,1.0,0.0560911559,32.6699981689,10.4944448471,2.1491398811,0.0,7.1111111641,1.3731781244,3.239669323,-0.0289624855,0.2642238438,1.0,10.2458248138,0.0,1.3047378063,0.0252738297,1.7041419744,0.402368933,0.5703015924,12.3843927383,-0.0169413593,0.0,11.3289251328,0.0577350259
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.2634203136,40.1584091187,4.0,3.6735358238,0.0,954.0900268555,7.327457428,0.1924500912,0.3932286799,0.4545300305,0.808083415,292.0,0.0844230726,3.5247371197,1259.4466552734,0.1547833979,1512.4145507813,0.2227367163,0.8434326649,7.2661547661,0.0,1.1905508041,0.6535175443,154.2200012207,29.2511005402,7.0845785141,0.25,13.9591836929,0.0,5.4131112099,-0.3808337152,0.7273060679,0.0,25.6600055695,0.6666666865,7.7856426239,0.1191031933,2.4921579361,1.5016613007,1.4601089954,40.1263198853,-0.213052392,0.0,41.2104454041,0.1283145249