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

SMILES,WPSA-3,TopoPSA,MLogP,VCH-6,RNCG,MDEC-23,THSA,XLogP,MDEC-13,RPSA,ATSc1,RNCS,VCH-7,ATSm1,VPC-4,PPSA-1,ATSc2,PNSA-1,AMR,RPCG,DPSA-1,Kier2,VP-1,VPC-5,FPSA-1,FNSA-1,VC-3,RPCS,FPSA-2,VP-2,VPC-6,PPSA-3,Kier3,PNSA-3,ATSc3,nAtomP,FNSA-3,WNSA-1,FPSA-3,VP-3,DPSA-3,ATSc4,ATSc5,VP-4,bpol,RHSA,WNSA-3,apol,TPSA,SC-3,VP-6,WPSA-1,ALogP,SCH-7,MDEC-22,ALogp2,MDEN-23
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InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,,82.9800033569,0.910000026226044,0.0,,0.0,,-1.76400005817413,0.0,,0.2694265544,,0.0,14.2256288528,0.0,,-0.2074908465,,13.1971998214722,,,1.0,1.4835590124,0.0,,,0.2708595991,,,0.9511879086,0.0,,,,0.0727775693,5.0,,,,0.0,,0.0,0.0,0.0,8.66241359710693,,,7.44158601760864,,2.0,0.0,,-0.657800018787384,0.0,0.0,0.432700842618942,0.0
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InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,7.05458831787109,63.3199996948,1.67999994754791,0.020833334,0.276223540306091,5.6762399673,296.124176025391,1.19500005245209,0.0,0.275646328926086,0.3138681054,9.18024349212646,0.0696903542,29.3344326019,0.9480823874,165.893630981445,-0.0955173075,242.917953491211,22.6725997924805,0.24678273499012,-77.0243148803711,3.8062283993,3.7550001144,1.0911666155,0.405794858932495,0.594205141067505,0.5318645835,1.62980675697327,0.481318444013596,2.9761116505,1.3230996132,17.2563323974609,2.25,-44.2718124389648,0.0230470113,10.0,-0.108293928205967,99.3076705932617,0.0422109663486481,1.9359744787,61.5281448364258,-0.0850304142,-0.127967447,1.1825541258,6.60403490066528,0.724353671073914,-18.0988292694092,22.7179641723633,112.68741607666,1.1862435341,0.2287460864,67.8192367553711,0.49889999628067,0.1987416744,0.5,0.248901203274727,0.0
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InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,20.9844036102295,120.8899993896,3.10999989509583,0.4195298254,0.120464108884335,13.6559495926,590.774230957031,1.69200003147125,11.6616764069,0.240180745720863,1.2561860085,3.07732105255127,1.0144814253,39.9702224731,5.5102458,565.141540527344,-0.612041235,212.377838134766,113.26969909668,0.0816337987780571,352.763732910156,9.1414985657,11.5360136032,9.0344905853,0.726852059364319,0.273147940635681,2.4498262405,0.274698197841644,2.33524823188782,10.5061006546,13.1152296066,26.9889125823975,4.0816326141,-50.5616264343262,0.035343118,3.0,-0.0650294125080109,165.127883911133,0.0347115620970726,7.8575611115,77.550537109375,-0.0454044379,-0.0120392255,6.1827521324,49.6230392456055,0.759819269180298,-39.3126449584961,72.1289596557617,186.745178222656,3.921046257,3.2743191719,439.408508300781,-0.0489999987185001,2.0484364033,2.4318492413,0.00240099988877773,0.0
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,37.3000640869141,288.5100097656,3.44000005722046,0.0,0.0690142884850502,35.7020988464,701.809997558594,1.73099994659424,8.4389162064,0.309344410896301,1.5874223709,1.10458207130432,0.0,61.9770240784,2.8680875301,712.842712402344,-0.6847774386,303.307708740234,161.808502197266,0.0462505519390106,409.535034179688,27.5625,17.3447036743,3.3317873478,0.70151299238205,0.29848700761795,1.8962630033,0.0,3.9892852306366,13.6074419022,3.6567285061,36.7072257995605,24.1229667664,-81.1099472045898,0.2175321877,3.0,-0.079820804297924,308.206237792969,0.0361238121986389,8.6116018295,117.817169189453,0.1760668904,-1.2608356476,5.6787962914,73.4192123413086,0.690655589103699,-82.419906616211,112.31078338623,314.340454101562,4.3673596382,2.1379857063,724.355407714844,-4.60459995269775,0.0,14.2584552765,21.2023410797119,0.0
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,19.1577529907227,54.5699996948,3.54999995231628,0.0,0.132349222898483,10.8426628113,829.240234375,9.37199974060059,2.9538891315,0.056688878685236,0.5498309135,0.719908714294434,0.0,37.7482910156,1.5860042572,779.711181640625,-0.5802303553,99.36279296875,108.505699157715,0.212210521101952,680.348388671875,18.7438011169,12.8788938522,1.6781010628,0.886968791484833,0.113031208515167,0.7950379848,0.561135411262512,1.8971951007843,9.0019006729,1.6476206779,21.7931079864502,14.6049385071,-14.6549873352051,0.5863626599,5.0,-0.0166709385812283,87.3472442626953,0.0247909836471081,6.3843817711,36.4480972290039,-0.3153490722,0.0089264279,3.7476892471,69.9395599365234,0.943311095237732,-12.8828182220459,83.0844421386719,49.8337173461914,1.5391491652,1.5544799566,685.423767089844,-2.49959993362427,0.0,18.7768611908,6.2480001449585,0.0
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,21.0556354522705,66.7600021362,3.22000002861023,0.1487282962,0.195106759667397,25.519695282,427.216125488281,4.90999984741211,0.0,0.312894374132156,0.4093694985,6.88440275192261,0.1936655194,27.0978755951,1.6982836723,354.526641845703,-0.1951868236,267.235290527344,13.7238998413086,0.159760817885399,87.2913360595703,6.9574999809,7.5296707153,2.6516456604,0.570196747779846,0.429803252220154,0.7173352242,1.26108980178833,1.05326151847839,5.7100377083,3.3612046242,33.8644638061523,3.0214030743,-46.4390640258789,0.0368504189,9.0,-0.0746894553303719,166.15673828125,0.0544653236865997,4.3197255135,80.3035278320312,-0.0097074416,-0.0202386007,3.2049202919,18.178897857666,0.687105596065521,-28.8740406036377,47.7431030273438,194.545822143555,1.805439949,1.3322511911,220.431167602539,-1.29659998416901,0.8615363836,17.036687851,1.68117153644562,0.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.53973054885864,45.8199996948,1.24000000953674,0.015625,0.143447697162628,0.0,458.298034667969,3.16300010681152,0.0,0.0,0.3357808888,6.01753997802734,0.0955731347,54.472694397,2.386756897,68.0971298217773,0.0435268618,390.200897216797,30.9638004302979,0.203607723116875,-322.103759765625,4.2448978424,4.9234886169,3.1885735989,0.148587003350258,0.851413011550903,0.8018528819,0.947671890258789,0.131113335490227,4.0654501915,4.0678305626,7.72364330291748,2.0204081535,-49.1695022583008,-0.1248009577,9.0,-0.107287175953388,178.828308105469,0.0168528836220503,3.6260049343,56.8931465148926,-0.1721224487,-0.0420219637,2.0200221539,3.35599994659424,1.0,-22.5342864990234,24.1639995574951,0.0,1.4066948891,0.4581305385,31.2087802886963,3.67490005493164,0.2065685242,0.0,13.5048904418945,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,6.22829818725586,46.3300018311,1.35000002384186,0.0,0.384911775588989,0.0,168.40364074707,-1.62999999523163,0.0,0.398189455270767,0.1951657385,17.8349304199219,0.0,6.4944453239,0.0608580634,210.755935668945,-0.1306355745,69.0723876953125,19.7747001647949,0.275110989809036,141.683547973633,2.25,1.1993136406,0.0,0.753161549568176,0.246838450431824,0.1490712017,12.3808250427246,0.554209887981415,0.7708782554,0.0,22.257568359375,4.0,-18.8958015441895,0.0570457205,4.0,-0.0675264075398445,19.3284111022949,0.0795400887727737,0.1662673205,41.1533699035645,-0.0239930078,0.0,0.0,7.51724195480347,0.60181051492691,-5.2875804901123,10.5227575302124,111.424690246582,0.4082483053,0.0,58.9754791259766,-1.19690001010895,0.0,0.0,1.43256962299347,0.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,20.9997100830078,12.470000267,4.09999990463257,0.0919278041,0.212925404310226,29.4478054047,723.667175292969,10.7559995651245,2.8165895939,0.0234791208058596,0.2723938823,2.24363327026367,0.0573041327,29.1344566345,1.4048413038,565.228881835938,-0.1502076834,175.837905883789,43.5638008117676,0.0467898212373257,389.390960693359,12.0,9.9068489075,1.9660742283,0.7627232670784,0.2372767329216,0.7851575017,0.273694694042206,1.2326979637146,7.115272522,2.3917999268,28.33713722229,6.7600002289,-13.1824741363525,-0.0572874285,21.0,-0.0177885107696056,130.307632446289,0.0382383055984974,4.790266037,41.5196113586426,0.1401885152,-0.0993888453,3.3484201431,35.5990028381348,0.976520895957947,-9.76909351348877,66.9990005493164,17.3995971679688,1.3595663309,1.2351033688,418.872344970703,0.470400005578995,0.2248892188,28.7862052917,0.221276164054871,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.75970554351807,26.0200004578,1.89999997615814,0.027777778,0.51353257894516,5.6568541527,329.480651855469,1.86199998855591,0.0,0.0559499599039555,0.067200914,10.0277309417725,0.0475345477,16.0727424622,0.3293290138,204.717269897461,-0.0198609494,144.290344238281,9.83769989013672,0.210716232657433,60.426929473877,2.5199999809,2.6769890785,0.2597335875,0.586569666862488,0.413430362939835,0.2852072716,6.49809551239014,0.345456391572952,1.9879870415,0.3161263466,16.5030937194824,1.7999999523,-17.3661231994629,-0.0033725451,7.0,-0.0497585795819759,50.3584251403809,0.0472857728600502,1.1219813824,33.8692169189453,-0.0022152683,-0.0298122633,0.5887684822,6.31924200057983,0.944050014019012,-6.06090927124023,17.8407573699951,19.5269622802734,0.5773502588,0.0950690955,71.447883605957,-0.00559999980032444,0.1666666716,3.3019273281,3.13599994115066e-05,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,5.67454528808594,24.0599994659,2.11999988555908,0.0,0.308597147464752,0.0,397.736389160156,3.28399991989136,0.0,0.0242063123732805,0.0592663437,0.0,0.0,10.7199764252,0.0,381.131500244141,-0.0069155889,26.4714527130127,39.4682006835938,0.168968960642815,354.660064697266,9.0,4.3713202477,0.0,0.935055792331696,0.0649442076683044,0.0,2.23528790473938,0.779465675354004,2.5606601238,0.0,13.9217462539673,9.1428575516,-3.56359672546387,-0.0337733179,2.0,-0.00874281395226717,10.7898426055908,0.0341551639139652,1.4356601238,17.4853439331055,0.0061688107,0.0040666591,0.7071067691,21.8641395568848,0.975793659687042,-1.45253264904022,29.6158599853516,9.86656475067139,0.0,0.2133883536,155.350326538086,-1.86699998378754,0.0,5.2964367867,3.48568892478943,0.0
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,8.00495052337646,0.0,3.66000008583069,0.0920138881,0.0776126235723495,25.0513782501,504.906341552734,10.3360004425049,6.1032543182,0.0,0.0,1.06663501262665,0.1687195599,20.0,1.8180285692,320.459991455078,0.0,184.446334838867,11.0041999816895,0.0791637524962425,136.013656616211,5.3252596855,7.0653839111,2.8530399799,0.634691953659058,0.365308046340942,0.6845084429,1.0157333612442,0.500197410583496,5.5048427582,4.0182175636,15.8543281555176,2.117647171,-8.5351619720459,0.0,18.0,-0.0169044453650713,93.1281280517578,0.0314005352556705,4.4431085587,24.3894901275635,0.0,0.0,3.4049320221,17.4913120269775,1.0,-4.30945730209351,45.8686866760254,0.0,1.2070089579,1.4691377878,161.802276611328,1.28400003910065,0.5200054049,12.0666294098,1.64865601062775,0.0
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,6.71868324279785,46.3300018311,1.67999994754791,0.0,0.317749559879303,0.0,271.038269042969,-0.280000001192093,0.0,0.21995897591114,0.1916034818,13.6913585662842,0.0,9.4944448471,0.1175687462,276.397979736328,-0.1267395318,71.0686950683594,30.5121002197266,0.227410063147545,205.329284667969,5.1428570747,2.775434494,0.0831336603,0.795466184616089,0.204533845186234,0.1054092571,3.37562108039856,0.709035277366638,1.6967890263,0.0742212012,19.3361949920654,5.0,-17.8496913909912,0.0497457944,4.0,-0.051370944827795,24.6940021514893,0.0556490644812584,0.9052598476,37.1858863830566,-0.0135311233,-0.0048598265,0.3933926821,14.0764837265015,0.780041038990021,-6.20217227935791,19.8035163879395,76.4284133911133,0.2886751294,0.0372678004,96.0390853881836,-1.81229996681213,0.0,3.1473453045,3.28443121910095,0.0
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,6.30768489837646,52.8199996948,1.57000005245209,0.0,0.350320219993591,1.4142135382,174.822723388672,-0.151999995112419,0.5,0.443096369504929,0.2524740994,14.1370153427124,0.0,8.9089260101,0.0816496611,183.865371704102,-0.1948078871,130.053802490234,25.4099998474121,0.205584391951561,53.8115730285645,4.1666665077,1.7765924931,0.0471249335,0.585709273815155,0.414290726184845,0.0577350259,3.6383581161499,0.625200986862183,0.8618582487,0.0129099442,20.0933418273926,3.8399999142,-34.4253273010254,0.1243651286,5.0,-0.109663031995296,40.8263816833496,0.064008004963398,0.4152826369,54.518669128418,-0.0796011835,0.0245409422,0.1369973272,8.97244930267334,0.556903600692749,-10.8067712783813,14.4115514755249,139.096450805664,0.2886751294,0.0,57.7188682556152,-1.04579997062683,0.0,0.3333333433,1.09369766712189,0.0
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,4.39000701904297,40.4599990845,1.12999999523163,0.0,0.342811048030853,0.0,191.921997070312,0.801999986171722,0.0,0.36655580997467,0.3417150974,9.80192089080811,0.0,31.6871986389,1.1923061609,77.8330535888672,-0.1204175577,225.148620605469,29.2457008361816,0.298995167016983,-147.315567016602,1.8518518209,2.5059130192,0.3764185905,0.256890296936035,0.743109703063965,1.9001277685,0.0,0.272081613540649,3.2842209339,0.0,14.4893484115601,2.6666667461,-38.0053024291992,-0.1700033396,0.0,-0.125437632203102,68.2159118652344,0.0478225238621235,0.8783100843,52.4946517944336,0.119563356,0.0,0.0,4.53962087631226,0.63344419002533,-11.514910697937,13.664379119873,111.059692382812,1.6547005177,0.0,23.5819911956787,0.89980000257492,0.0,0.0,0.809640049934387,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,5.36035299301147,,1.89999997615814,0.0248451997,0.489779651165009,3.4941356182,336.869018554688,1.85399997234344,0.0,0.0763159543275833,0.1095558256,13.6318159103394,0.0175682101,16.0727424622,0.2543766201,230.18603515625,-0.049403023,134.515533447266,10.3277997970581,0.155686259269714,95.6704940795898,3.1111111641,2.9157519341,0.2370548844,0.631162703037262,0.368837296962738,0.1178511307,3.56464242935181,0.33978745341301,1.7621654272,0.1493196487,14.6979150772095,1.7999999523,-20.9420108795166,0.0027496896,6.0,-0.0574223212897778,49.0580253601074,0.0403012111783028,1.1857022047,35.6399269104004,-0.0377670303,0.043847505,0.6352649927,8.29924201965332,0.923684060573578,-7.63758420944214,17.8407573699951,27.8325481414795,0.2041241527,0.1041429713,83.949203491211,0.755900025367737,0.0721687824,4.9414539337,0.571384787559509,0.0
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,,138.1399993896,1.35000002384186,0.1112818047,,5.6937861443,,0.989000022411346,0.0,,0.3698027134,,0.1190032586,24.8911132813,0.6619331837,,-0.1963246018,,20.8824996948242,,,4.8884296417,4.7517299652,0.8264383674,,,0.3503783643,,,3.4353327751,0.7006040812,,2.5714285374,,-0.0423004776,15.0,,,,2.4253757,,0.1550198197,-0.1228084937,1.6278823614,12.0112419128418,,,26.0267581939697,,1.0374574661,0.5084058046,,-0.625999987125397,0.4992624223,1.3103706837,0.391876012086868,0.3380616903
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,11.8170347213745,77.7600021362,2.00999999046326,0.0240562614,0.241906017065048,9.3907413483,172.602310180664,1.14100003242493,0.0,0.562346518039703,0.3647789657,6.76520299911499,0.0354054645,16.0978755951,0.3914659619,226.967208862305,-0.1422719508,167.414001464844,22.5919990539551,0.191587507724762,59.5532073974609,5.0242214203,3.5236620903,0.3712765574,0.575502097606659,0.424497902393341,0.278029114,2.98848366737366,0.851108372211456,2.4197227955,0.3875790536,29.9634819030762,3.7037036419,-43.3871040344238,-0.0722370446,13.0,-0.110013112425804,66.0249328613281,0.0759759396314621,1.4178307056,73.3505859375,0.0472131819,0.0136766033,0.8116444349,9.70365619659424,0.437653481960297,-17.1110591888428,24.3823432922363,221.778900146484,1.0837769508,0.213545233,89.511604309082,-0.799300014972687,0.1841952801,4.5565538406,0.638880491256714,0.0
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,17.4746551513672,145.2400054932,1.89999997615814,0.027777778,0.144395083189011,10.7747125626,306.331481933594,-0.72299998998642,0.0,0.464712113142014,0.5528722405,3.91482186317444,0.027777778,24.9523086548,0.6909136772,303.905487060547,-0.2201531529,268.368804931641,41.2206993103027,0.120889738202095,35.5366973876953,9.1065092087,5.7314596176,0.5370461941,0.531048655509949,0.468951344490051,0.4535766542,1.11773490905762,1.27660620212555,4.0057435036,0.4774567485,30.5354518890381,7.0255103111,-64.0782165527344,-0.0673759505,13.0,-0.111971154808998,153.58056640625,0.0533580705523491,2.4420547485,94.6136627197266,0.1061538607,-0.0566325523,1.2803971767,18.3141040802002,0.535287857055664,-36.6703147888184,38.4318962097168,265.942810058594,1.5618349314,0.3725650311,173.91731262207,-2.14179992675781,0.1070380881,4.559896946,4.58730745315552,0.0
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,3.80018043518066,0.0,1.78999996185303,0.0,0.377663969993591,1.0,358.630950927734,1.68900001049042,1.4142135382,0.0,0.0254008099,24.7544345855713,0.0,12.7127532959,0.1636634171,186.033569335938,-0.0081307041,172.597396850586,25.0105991363525,0.187073335051537,13.4361667633057,2.25,1.6174235344,0.0,0.518732607364655,0.481267422437668,0.2314550281,3.38284254074097,0.180009588599205,1.13646698,0.0,10.5963535308838,4.0,-15.9729452133179,-0.0044072596,4.0,-0.0445386692881584,61.8987731933594,0.0295466780662537,0.3757925928,26.569299697876,-0.0001624408,0.0,0.0,5.88603496551514,1.0,-5.72839307785034,12.5539646148682,0.0,0.4082483053,0.0,66.717399597168,1.78369998931885,0.0,0.0,3.18158578872681,0.0
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,4.96896457672119,17.0699996948,1.46000003814697,0.0,0.644758880138397,0.0,241.381103515625,0.570999979972839,0.0,0.18469001352787,0.2016866505,35.2550430297852,0.0,12.4872226715,0.0,167.792434692383,-0.0500885472,128.268081665039,16.4715003967285,0.300661385059357,39.5243453979492,3.0,1.4457342625,0.0,0.566750466823578,0.433249562978745,0.0,15.138087272644,0.264540314674377,0.6295767426,0.0,16.7836112976074,4.0,-28.6579742431641,-0.0941426754,1.0,-0.096797689795494,37.9751167297363,0.05668980255723,0.1889822334,45.4415855407715,0.0433878936,0.0,0.0,4.65762090682983,0.815310001373291,-8.48449420928955,8.50237941741943,54.6794204711914,0.0,0.0,49.6767120361328,0.350100010633469,0.0,1.0,0.122570008039474,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,7.18019723892212,32.6699981689,2.00999999046326,0.0,0.325070351362228,0.0,392.178985595703,2.51099991798401,0.0,0.141986817121506,0.2425582707,12.516321182251,0.0,12.4944448471,0.1138071194,366.021148681641,-0.1225999296,91.056900024414,41.2243003845215,0.239992961287498,274.964233398438,8.1000003815,4.0146689415,0.074357003,0.800784766674042,0.199215218424797,0.1154700518,3.25295305252075,0.69650673866272,2.4729044437,0.0525783412,15.708909034729,7.9012346268,-16.205394744873,-0.0325556174,5.0,-0.0354543291032314,41.6201095581055,0.0343681126832962,1.3531130552,31.9143047332764,0.0491257161,-0.0032973082,0.6993663311,20.4293117523193,0.858013212680817,-7.40713024139404,27.7506885528564,64.899055480957,0.2886751294,0.1714205742,167.300216674805,-1.41349995136261,0.0,6.1005883217,1.99798226356506,1.0
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InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,4.18552827835083,60.6300010681,1.89999997615814,0.0,0.370579421520233,2.4811112881,456.465759277344,2.74499988555908,1.8171205521,0.0,0.1258660406,0.0,0.0,32.3282470703,1.5561630726,254.985168457031,-0.0807284787,201.480575561523,62.7835998535156,0.136465519666672,53.5045967102051,6.5088758469,5.6350998878,1.858279109,0.558607459068298,0.441392540931702,0.7306869626,0.0514998771250248,0.397414565086365,4.3878216743,1.7077255249,9.16942405700684,5.3254437447,-16.5085315704346,0.0329166315,3.0,-0.0361659824848175,91.9689865112305,0.020087867975235,3.2757000923,25.6779556274414,-0.0232883599,-0.0205881763,2.0326426029,21.1248989105225,1.0,-7.53557968139648,32.4951019287109,0.0,0.8106172085,0.3890199661,116.391998291016,3.16650009155273,0.0,0.9449408054,10.0267219543457,0.0
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,,18.4599990845,2.11999988555908,0.0520833321,,12.8930206299,,4.15999984741211,0.0,,0.523164928,,0.1525680721,50.3999519348,1.9156088829,,-0.1479598135,,25.7005996704102,,,4.8355555534,6.3936843872,1.7733227015,,,0.8903559446,,,5.2590284348,2.3034422398,,2.4000000954,,-0.2254311591,14.0,,,,3.8574123383,,-0.0670311674,0.060556192,2.1912472248,9.88482761383057,,,34.1111717224121,,1.6094757318,0.932097137,,2.66899991035461,0.5364919305,1.5326188803,7.12356090545654,0.0
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,6.68882656097412,66.7600021362,1.67999994754791,0.0340206921,0.272417098283768,5.4198861122,166.813400268555,-1.56200003623962,0.0,0.483230173587799,0.5063491464,3.10325193405151,0.0531596653,13.0978765488,0.4783547223,220.105407714844,-0.1150654778,102.694786071777,32.7886009216309,0.146140590310097,117.410629272461,3.4082839489,3.1699016094,0.4450835288,0.681862711906433,0.318137317895889,0.2924715579,2.37620306015015,0.98462438583374,2.3241508007,0.4673514962,20.7212600708008,1.9911111593,-35.8214302062988,-0.2684338093,1.0,-0.1109708994627,33.1498985290527,0.0641922131180763,1.4939492941,56.5426864624023,0.1393355727,-0.0224897806,0.8567847013,13.8060703277588,0.516769826412201,-11.5631647109985,20.4359302520752,155.986801147461,0.6755286455,0.1920499951,71.0500717163086,-1.48800003528595,0.1841952801,1.1447142363,2.21414399147034,0.0
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,16.4735355377197,40.5400009155,2.45000004768372,0.027777778,0.216754674911499,10.6466913223,458.834350585938,4.29199981689453,0.0,0.247459918260574,0.3837138414,10.3334798812866,0.0320644565,36.3344345093,0.7437485456,347.862670898438,-0.1779909134,261.851501464844,52.5234985351562,0.169248566031456,86.0111541748047,9.8336486816,7.4158349037,1.0511764288,0.570533990859985,0.429466009140015,0.3687398434,4.99795818328857,0.872618973255157,5.0346808434,1.1545174122,27.0184555053711,6.8165678978,-51.6723899841309,-0.0983399823,7.0,-0.0847485437989235,159.654571533203,0.0443133115768433,3.2045097351,78.6908493041992,0.133934468,-0.0159243532,2.2992885113,24.5489330291748,0.752540051937103,-31.5053882598877,44.3730659484863,150.879821777344,0.9457057714,0.8773779273,212.096801757812,1.11759996414185,0.1070380881,15.6577882767,1.24902975559235,0.0
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InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,7.03053140640259,38.0499992371,2.00999999046326,0.032075014,0.315056979656219,3.9654064178,312.928436279297,2.11800003051758,0.0,0.0787314400076866,0.0257584676,3.65600228309631,0.0226804614,9.7199764252,0.1950083226,244.590530395508,-0.0080085136,95.0807266235352,13.2962999343872,0.164114952087402,149.509796142578,3.9200000763,2.9064655304,0.2199131995,0.720080137252808,0.279919862747192,0.1178511307,2.97342777252197,0.618638455867767,1.866499424,0.1692892611,20.6980457305908,2.3801653385,-11.0860548019409,-0.0040831561,6.0,-0.0326375998556614,32.2961883544922,0.0609355270862579,1.1490108967,31.7841014862061,-0.000714349,-7.11359389242716e-05,0.7137128115,9.61207008361816,0.921268582344055,-3.76561427116394,21.1879291534424,26.7428073883057,0.2041241527,0.1239283383,83.0803756713867,-1.00429999828339,0.0721687824,7.7323160172,1.00861847400665,0.0
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InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,10.14098072052,48.7700004578,2.33999991416931,0.1250423044,0.264376759529114,11.6125192642,376.608306884766,2.64299988746643,0.0,0.120140351355076,0.1386232078,9.67866706848145,0.1692922264,15.0799636841,0.8133320212,314.371429443359,-0.0921930224,113.660827636719,18.1131992340088,0.169619515538216,200.710601806641,3.5387523174,4.7316708565,1.1968984604,0.734457314014435,0.265542656183243,0.3693968952,6.51404666900635,0.814092636108398,3.5596659184,1.3921717405,23.6920967102051,1.546875,-18.0840473175049,0.0593301207,7.0,-0.0422492660582066,48.6504974365234,0.0553511939942837,2.6415615082,41.7761421203613,-0.0496564545,0.025409678,1.9537016153,15.5316905975342,0.879859626293182,-7.74055576324463,31.3283081054688,51.4239463806152,0.8941739798,0.75279212,134.561111450195,-0.379400014877319,0.6481041312,5.7577791214,0.143944352865219,0.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,7.76502370834351,61.2700004578,1.89999997615814,0.0240562614,0.332431435585022,5.8538007736,302.890991210938,0.291999995708466,0.9654893875,0.145400524139404,0.2334723771,4.08986043930054,0.0375987068,11.4944448471,0.3884555995,268.486175537109,-0.1044381484,85.9383316040039,15.7600002288818,0.118950508534908,182.547836303711,3.4082839489,2.9277565479,0.4337336719,0.757527112960815,0.242472887039185,0.2384839505,2.17356014251709,0.790843844413757,2.0013875961,0.3563099504,21.9088230133057,1.9911111593,-17.1897106170654,-0.0344912335,9.0,-0.0485003441572189,30.4586505889893,0.0618152059614658,1.2537579536,39.0985336303711,0.0300029758,-0.0478652678,0.7528303266,11.5280704498291,0.854599475860596,-6.09245443344116,21.9899291992188,51.5335083007812,0.6910440326,0.162390694,95.158073425293,-1.55159997940063,0.1841952801,1.6509636641,2.40746259689331,0.0
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,68.6280364990234,294.4599914551,3.22000002861023,0.1477712244,0.0701452046632767,39.8838005066,1040.79064941406,7.25899982452393,0.0,0.15860877931118,0.916877389,2.59689497947693,0.2112810016,72.9166793823,3.2322459221,618.770263671875,-0.1826142669,618.217529296875,59.4005012512207,0.0689190328121185,0.552723944187164,18.069726944,16.5666046143,4.0629320145,0.500223398208618,0.499776571989059,1.8647321463,0.0831419602036476,2.15646815299988,12.7015790939,4.8614401817,55.4799652099609,10.5024003983,-95.1684188842773,-0.1683591753,52.0,-0.0769356191158295,764.7275390625,0.0448508597910404,8.5543651581,150.648376464844,-0.2387176752,-0.0621555075,5.8026647568,44.7465896606445,0.841391205787659,-117.72216796875,99.1574096679688,196.197128295898,5.5393462181,2.2976293564,765.411254882812,-4.10150003433228,0.787201345,19.4880809784,16.822301864624,0.0
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InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.20336723327637,25.7800006866,1.67999994754791,0.0333333351,0.471505552530289,1.0,289.00732421875,0.535000026226044,1.0,0.0665862485766411,0.12690036,4.90210580825806,0.0,6.7199759483,0.1154700518,263.250854492188,-0.0846203715,46.3731460571289,5.89870023727417,0.193905726075172,216.877716064453,1.6326531172,1.7969447374,0.1000000015,0.850227534770966,0.149772450327873,0.1000000015,4.0493745803833,0.54199755191803,1.1035548449,0.0,13.5757150650024,0.9795918465,-7.13251256942749,0.0128357857,0.0,-0.0230360459536314,14.3582401275635,0.0438458062708378,0.5894067883,20.7082271575928,0.008334402,0.0,0.3157378733,12.2520704269409,0.933413743972778,-2.20839715003967,15.9079303741455,20.6167011260986,0.2886751294,0.0,81.5087890625,0.0513000003993511,0.0,1.0,0.00263168988749385,0.0
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,3.69736170768738,0.0,1.67999994754791,0.5900856853,0.124163895845413,2.080083847,509.156219482422,4.52099990844727,1.3103706837,0.0,0.3908208609,6.56985950469971,2.2731101513,79.7020263672,10.8987169266,132.778854370117,-0.022052167,376.377349853516,80.5724029541016,0.163230746984482,-243.598510742188,3.5526530743,8.4020051956,20.5641345978,0.260782152414322,0.739217817783356,2.9019246101,0.0,0.361995875835419,8.6240081787,33.6108856201,7.26174306869507,1.0319806337,-58.7728233337402,-0.0826779455,2.0,-0.115431807935238,191.634872436523,0.0142623083665967,9.7301492691,66.0345687866211,-0.1670601219,-0.0659949109,7.5460705757,12.105655670166,1.0,-29.9245491027832,40.3743438720703,0.0,2.725651741,2.7094831467,67.6051788330078,5.04790019989014,2.1923816204,0.5,25.481294631958,0.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,4.34898233413696,44.0800018311,1.46000003814697,0.0,0.552041709423065,0.0,157.930114746094,0.32600000500679,1.0,0.366417199373245,0.0965122357,17.9539775848389,0.0,5.1344571114,0.0,170.1796875,-0.0441818237,79.0854873657227,13.9007997512817,0.346942931413651,91.0941925048828,1.3333333731,0.9736068249,0.0,0.682725489139557,0.317274510860443,0.1118033975,7.62136220932007,0.431144595146179,0.5854101777,0.0,17.4472122192383,,-21.7463111877441,-0.0040742932,3.0,-0.087241679430008,19.7132568359375,0.0699945837259293,0.0,39.1935234069824,0.0,0.0,0.0,5.46603488922119,0.633582770824432,-5.42059803009033,8.75596523284912,91.3350524902344,0.5773502588,0.0,42.4198684692383,-0.0716999992728233,0.0,0.0,0.00514088990166783,0.0
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InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,5.28774929046631,29.4599990845,1.89999997615814,0.0,0.427290380001068,0.0,294.733001708984,0.66100001335144,0.0,0.168466418981552,0.2698024213,16.0140686035156,0.0,9.5489377975,0.0,302.775268554688,-0.1163159013,51.6698150634766,30.042200088501,0.227923065423965,251.10546875,7.0,3.1006848812,0.0,0.854223370552063,0.145776644349098,0.0,3.71100401878357,0.786422073841095,1.6895326376,0.0,14.9183874130249,7.1999998093,-17.5174541473389,-0.0998470187,0.0,-0.0494221933186054,18.3141117095947,0.0420894175767899,0.8778532147,32.4358406066895,0.1119260564,-0.0236031059,0.4130114317,17.2208976745605,0.831533551216125,-6.20897579193115,21.4991016387939,59.7120971679688,0.0,0.104443647,107.31721496582,-1.10430002212524,0.0,4.5087976456,1.21947848796844,0.0
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InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,5.6625657081604,46.3300018311,1.57000005245209,0.0,0.338021546602249,0.0,227.436248779297,-0.848999977111816,0.0,0.275206387042999,0.1916036755,15.55637550354,0.0,8.4944448471,0.1175687462,242.85205078125,-0.1267385036,70.9424667358398,27.6005001068115,0.241918325424194,171.909591674805,4.1666665077,2.275434494,0.1049646288,0.773920655250549,0.226079359650612,0.1054092571,6.01032400131226,0.648459911346436,1.3432356119,0.0304290317,18.0454578399658,3.8399999142,-17.9195423126221,0.0497499071,4.0,-0.057105977088213,22.2613563537598,0.0575072467327118,0.6171993613,35.9650001525879,-0.013542871,-0.0048389924,0.3109035194,11.8900699615479,0.724793612957001,-5.62305402755737,16.7099304199219,86.3582611083984,0.2886751294,0.0,76.2056427001953,-1.5242999792099,0.0,1.6509636641,2.32349038124084,0.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,3.79039287567139,26.2999992371,1.67999994754791,0.0,0.456663727760315,0.5,242.791412353516,0.694000005722046,1.1547005177,0.222335457801819,0.2498921156,9.11669063568115,0.0,7.5489382744,0.0481125228,218.167114257812,-0.1497240514,94.0387268066406,21.1049995422363,0.418607264757156,124.128395080566,3.2000000477,1.5521988869,0.0340206921,0.698792576789856,0.301207453012466,0.0833333358,3.08052444458008,0.438647419214249,0.7760994434,0.0,12.1406850814819,5.3333334923,-19.3173542022705,0.0409824811,5.0,-0.0618737787008286,29.3594398498535,0.038886796683073,0.249296993,31.4580402374268,-0.0115832202,-0.0046212613,0.1173540279,9.43324184417725,0.777664542198181,-6.0309910774231,12.6447582244873,69.4144287109375,0.4082483053,0.0,68.1130447387695,0.10530000180006,0.0,0.0,0.0110880900174379,0.0
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,18.8839092254639,65.1800003052,2.67000007629395,0.1115107089,0.204854264855385,12.3981561661,416.821868896484,4.85400009155273,0.0,0.266965419054031,0.2911643982,5.93319511413574,0.0945532098,21.268913269,1.2180250883,310.666229248047,-0.2321791649,257.958862304688,19.0569000244141,0.156459599733353,52.7073822021484,5.7800002098,5.913008213,1.878012538,0.546346366405487,0.453653663396835,0.4915931225,2.20927906036377,0.92153388261795,4.2896747589,2.0867042542,33.2097702026367,2.4921579361,-38.9418601989746,0.1396896392,6.0,-0.0684842467308044,146.681884765625,0.0584036335349083,3.1803410053,72.1516342163086,-0.0681710616,0.0165017918,2.3132982254,15.7584838867188,0.733034610748291,-22.1433200836182,38.2055168151855,151.80322265625,1.2312529087,0.7224349976,176.652618408203,-0.575900018215179,0.5417060256,13.9952611923,0.331660807132721,0.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.65384197235107,0.0,1.35000002384186,0.0,0.371445685625076,1.0,365.838928222656,2.15799999237061,0.0,0.0,0.1526424736,25.9774417877197,0.0,28.1382598877,0.5951700807,146.848968505859,-0.0496864542,218.989944458008,25.7096996307373,0.390548408031464,-72.140983581543,2.25,2.519339323,0.0,0.401403367519379,0.598596632480621,0.5248906612,9.997727394104,0.18311171233654,2.1310377121,0.0,12.7210140228271,4.0,-33.2197113037109,-0.0685682073,0.0,-0.0908041968941689,80.1150512695312,0.0347721725702286,1.0497813225,45.9407234191895,0.0419334248,0.0,0.0,4.53962087631226,1.0,-12.1530628204346,12.0603790283203,0.0,0.4082483053,0.0,53.7230682373047,1.95550000667572,0.0,0.0,3.8239803314209,0.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.720019280910492,0.0,1.24000000953674,0.0,0.25,0.0,264.966125488281,3.02600002288818,0.0,0.044240977615118,0.1345217228,16.4284343719482,0.0,36.8510131836,1.4578629732,12.2649736404419,-0.0448405743,264.966125488281,30.9454002380371,0.5,-252.701141357422,2.2222223282,2.5177867413,0.0,0.044240977615118,0.955759048461914,0.6428571343,2.64168667793274,0.0187365785241127,2.4196076393,0.0,2.59718108177185,3.0,-28.0540733337402,-0.0672608614,2.0,-0.101193822920322,73.4568405151367,0.00936828926205635,1.2857142687,30.651252746582,0.0448405743,0.0,0.0,1.67999994754791,0.955759048461914,-7.77746105194092,12.2399997711182,12.2649736404419,0.6666666865,0.0,3.4002320766449,2.42880010604858,0.0,0.0,5.89906930923462,0.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.25706100463867,84.8099975586,1.46000003814697,0.0166666675,0.39274725317955,2.1491398811,214.304824829102,0.428999990224838,0.0,0.306960582733154,0.2162585109,14.5852346420288,0.0298142396,15.6221981049,0.2067425549,172.492584228516,-0.1617184579,136.731994628906,11.256199836731,0.250124216079712,35.7605857849121,2.5199999809,2.4454548359,0.2353945971,0.557823002338409,0.442176997661591,0.1918991059,9.56147384643555,0.489431798458099,1.6148395538,0.1762586534,20.2346820831299,1.7999999523,-27.1965293884277,0.1293534487,7.0,-0.087950736284256,42.280891418457,0.0654368549585342,0.8436322212,47.4312133789062,-0.1208523065,0.0450880602,0.5083158612,9.29282760620117,0.693039417266846,-8.40983581542969,15.6091718673706,94.9197540283203,0.5773502588,0.0819891617,53.3389434814453,0.0507000014185905,0.1666666716,1.0,0.00257048988714814,0.0
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,6.7188663482666,34.1399993896,1.89999997615814,0.027777778,0.465003460645676,5.6568541527,237.518341064453,-0.228000000119209,0.0,0.290208756923676,0.2504577339,22.5789241790771,0.0226804614,9.5489377975,0.1571348459,181.980026245117,-0.0724458024,152.651245117188,31.0287990570068,0.286902904510498,29.3287792205811,2.5199999809,2.2296154499,0.1239283383,0.543822526931763,0.456177473068237,0.1360827684,10.2046852111816,0.338539034128189,1.4714045525,0.1227968559,20.0784168243408,1.7999999523,-28.7165279388428,-0.0126350112,8.0,-0.0858154371380806,51.0818824768066,0.060001615434885,0.8237323761,48.7949447631836,-0.0102426624,-0.1125938594,0.4396439791,6.28882789611816,0.709791243076324,-9.60944843292236,14.8311719894409,97.1129302978516,0.5773502588,0.0453609228,60.8962097167969,-0.0187999997287989,0.1666666716,3.3019273281,0.000353440002072603,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,3.94168448448181,0.0,1.24000000953674,0.0,0.25,0.0,196.064315795898,1.182000041008,0.0,0.197672545909882,0.3345066011,11.7723903656006,0.0,12.0081768036,0.0539949238,48.3051300048828,-0.1115022004,196.064315795898,12.4054002761841,0.5,-147.759185791016,2.2222223282,1.0059289932,0.0,0.197672545909882,0.802327454090118,0.0714285746,18.8062934875488,0.132013410329819,0.520821631,0.0,16.1300220489502,3.0,-32.7348442077637,-0.1672533005,2.0,-0.133956372737885,47.9121246337891,0.0660067051649094,0.1428571492,48.8648643493652,0.1115022004,0.0,0.0,4.81199979782104,0.802327454090118,-7.9993953704834,5.7480001449585,48.3051300048828,0.6666666865,0.0,11.8042974472046,1.28159999847412,0.0,0.0,1.64249861240387,0.0
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,6.69746828079224,82.1299972534,1.12999999523163,0.0,0.316656291484833,0.0,143.076904296875,-0.663999974727631,0.0,0.495377331972122,0.1281160712,7.76450824737549,0.0,6.8544330597,0.0322748609,140.790084838867,-0.088951461,142.74235534668,16.2616004943848,0.208636328577995,-1.95227897167206,2.25,1.0122818947,0.0,0.496557235717773,0.503442764282227,0.0559016988,1.65345537662506,0.52564662694931,0.4929443598,0.0,23.621524810791,4.0,-37.0430908203125,0.0218615532,5.0,-0.130648508667946,40.4720916748047,0.0833115428686142,0.1367185116,60.6646156311035,0.0030318671,0.0,0.0,4.14603519439697,0.5046226978302,-10.5029182434082,9.19596481323242,140.455535888672,0.4082483053,0.0,39.9185562133789,-0.670000016689301,0.0,0.0,0.448900014162064,0.0
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%29,6.06669807434082,73.1299972534,1.57000005245209,0.0,0.261501520872116,2.8284270763,231.786483764648,-0.247999995946884,0.9428090453,0.364187568426132,0.3595957756,8.90693092346191,0.0,14.0433835983,0.2272663265,253.314468383789,-0.1446981877,111.237190246582,39.0854988098145,0.195351764559746,142.077270507812,5.625,3.1764786243,0.2488600463,0.694865763187408,0.305134236812592,0.3352603912,1.17341792583466,0.92234718799591,2.2571799755,0.1793234348,16.6415328979492,7.9012346268,-32.0236473083496,-0.0191472489,4.0,-0.0878439247608185,40.5517044067383,0.0456493087112904,0.8779042959,48.6651802062988,0.0491924658,-0.2265982926,0.4996002018,16.0564842224121,0.635812401771545,-11.6742744445801,23.167516708374,132.765182495117,1.1051716805,0.0713865459,92.3462142944336,-0.034000001847744,0.0,1.0,0.00115599995478988,1.0
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,20.13623046875,92.3499984741,1.89999997615814,0.0481125228,0.168365985155106,14.4383792877,528.530395507812,5.01800012588501,0.0,0.225986480712891,0.7294740677,4.39210271835327,0.0817336366,40.4512176514,1.2433741093,235.388153076172,-0.2919751108,447.455749511719,23.7744007110596,0.214147239923477,-212.067596435547,8.131483078,6.5346956253,1.3756572008,0.344717353582382,0.655282616615295,0.7277338505,0.0,0.670790314674377,4.8934402466,1.5142086744,29.4887752532959,5.25,-66.2338714599609,0.0521344244,19.0,-0.0969970896840096,305.542419433594,0.0431852340698242,3.1775081158,95.7226486206055,0.006663328,-0.4455418289,2.0151696205,15.8114490509033,0.774013519287109,-45.2273979187012,38.2685508728027,154.313491821289,3.0556881428,0.6134012938,160.733367919922,1.40190005302429,0.2768545449,4.5218858719,1.96532356739044,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,5.46394491195679,26.2999992371,2.23000001907349,0.032075014,0.346717715263367,4.8137040138,318.698120117188,3.1489999294281,1.0,0.183786302804947,0.2706693411,4.48285388946533,0.0226804614,12.5489377975,0.2431208491,237.592041015625,-0.1656497419,152.867111206055,16.4283008575439,0.288289874792099,84.7249221801758,4.7928996086,3.4611604214,0.2269257307,0.608493983745575,0.391506046056747,0.2011844665,2.3300461769104,0.545899629592896,2.2658553123,0.2184725106,13.9936399459839,3.7869822979,-22.7764282226562,0.0517289527,6.0,-0.0583324208855629,59.6883659362793,0.0358389355242252,1.2849231958,36.7700691223145,-0.0171420313,-0.0034541036,0.7592005134,13.8060703277588,0.816213726997375,-8.89326477050781,24.111930847168,71.7610473632812,0.612372458,0.1729680896,92.7699890136719,-0.0696000009775162,0.0721687824,7.7323160172,0.00484415981918573,0.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,3.19897675514221,76.75,1.12999999523163,0.0,0.404590845108032,0.0,172.066940307617,-0.149000003933907,0.5,0.369228065013885,0.1619955152,12.7436504364014,0.0,9.6289024353,0.207906872,145.564651489258,-0.1159173772,127.223243713379,22.8313007354736,0.281978189945221,18.3414039611816,3.0612244606,1.5270013809,0.0477985442,0.533618450164795,0.466381579637527,0.150000006,1.64054918289185,0.441148191690445,0.9288632274,0.0091287093,11.7269744873047,2.6666667461,-29.3089580535889,0.0992876366,6.0,-0.107442297041416,34.7049598693848,0.0429893508553505,0.4289992452,41.0359344482422,-0.0974544436,0.0330864191,0.0386698321,7.08403491973877,0.630771934986115,-7.99512910842896,11.7579650878906,100.720947265625,0.5690355897,0.0,39.7082748413086,0.425300002098083,0.0,0.0,0.180880084633827,1.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,6.24052572250366,20.2299995422,3.0,0.020833334,0.3845494389534,5.1115446091,519.673889160156,5.95699977874756,9.2641029358,0.0178066808730364,0.0750797763,2.09174251556396,0.0509836152,16.7744693756,2.5450434685,425.127258300781,-0.0243459865,103.968086242676,46.3203010559082,0.232796147465706,321.1591796875,4.3491125107,5.8783073425,3.0419032574,0.803498387336731,0.196501612663269,2.8669059277,0.926986992359161,0.75178050994873,6.7086491585,4.0123500824,11.7947092056274,3.25,-7.24933338165283,-0.0112260208,7.0,-0.0137013746425509,55.009033203125,0.0222922191023827,2.87028265,19.0440425872803,-0.0018456215,-0.0001244479,1.9222353697,26.236967086792,0.982193291187286,-3.8355884552002,43.2050323486328,9.42143154144287,3.4488782883,0.6629714966,224.932846069336,3.29410004615784,0.1666666716,0.5,10.851095199585,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,10.8999633789062,,2.45000004768372,0.1214698255,0.255763560533524,10.8581981659,459.178192138672,2.57299995422363,2.4494898319,0.118109554052353,0.1448693424,9.60439491271973,0.2036590874,16.0799636841,1.0777152777,350.428741455078,-0.0634071454,170.246109008789,22.5443992614746,0.164105772972107,180.182647705078,3.785599947,5.1363711357,1.7603868246,0.673027992248535,0.326972007751465,0.5206701756,3.36533975601196,0.77106899023056,4.0106768608,2.0769603252,20.9342994689941,1.645714283,-23.5123977661133,0.0006039949,7.0,-0.0451575443148613,88.6428756713867,0.0402060858905315,2.9285049438,44.4466972351074,-0.0574085936,0.0634891316,2.3298811913,17.7181053161621,0.88189047574997,-12.2423152923584,34.4218940734863,61.4966773986816,1.1049046516,0.8857302666,182.459442138672,-0.4408999979496,0.6916624904,4.2842607498,0.194392815232277,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,3.3125946521759,9.2299995422,1.89999997615814,0.0,0.77616161108017,0.0,306.194183349609,1.32000005245209,0.0,0.066587783396244,0.1681716144,16.9539222717285,0.0,6.7744688988,0.612372458,290.344055175781,-0.0867317319,37.6934089660645,26.8162994384766,0.123332180082798,252.650650024414,1.6326531172,2.1123723984,0.2041241527,0.885094225406647,0.114905804395676,1.1123723984,0.0,0.431347578763962,2.3164966106,0.0,10.098219871521,5.3333334923,-8.83878135681152,-0.012809515,0.0,-0.0269444268196821,12.3648509979248,0.0307837408035994,0.612372458,18.9370021820068,0.0154554388,0.0,0.0,15.0344839096069,0.933412194252014,-2.8994517326355,17.603515625,21.8432884216309,1.5606601238,0.0,95.2437286376953,0.981800019741058,0.0,0.0,0.963931262493134,0.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,14.8146467208862,,2.89000010490417,0.020833334,0.186586499214172,19.1938896179,393.353729248047,2.42199993133545,1.8573538065,0.323943078517914,0.5457122922,6.48811483383179,0.0410786979,26.8723449707,0.956941247,399.617156982422,-0.2047571689,182.218063354492,58.6670989990234,0.152121692895889,217.39909362793,9.474609375,7.9229507446,1.2024879456,0.68682187795639,0.31317812204361,0.5938183069,2.03799343109131,1.32721531391144,5.8675584793,1.2913258076,25.4619274139404,6.0941829681,-45.9709320068359,0.0443832651,13.0,-0.0790102258324623,106.020889282227,0.0437614060938358,3.8482723236,71.432861328125,-0.0742275864,-0.2550532222,2.6022365093,27.8825531005859,0.676056921482086,-26.7475090026855,50.359447479248,188.481491088867,1.609595418,1.0284208059,232.511337280273,-1.34560000896454,0.1824698299,12.6179504395,1.81063938140869,0.0
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,5.80085802078247,26.0200004578,2.45000004768372,0.0518340394,0.427527099847794,10.127366066,326.305358886719,3.64199995994568,0.0,0.0565440207719803,0.026916787,8.36089706420898,0.0715930611,11.3599882126,0.5322293043,223.594055175781,-0.0087642707,122.267707824707,4.22209978103638,0.175745636224747,101.326347351074,3.1640625,3.6100423336,0.7070689797,0.646483898162842,0.353516131639481,0.238835454,4.093909740448,0.456572413444519,2.5683755875,0.7458570004,16.7721862792969,1.4512472153,-11.0874300003052,-0.0041762013,11.0,-0.0320574045181274,42.287727355957,0.0484938994050026,1.823361516,27.8596153259277,-0.0004948626,-2.29651013796683e-05,1.2504627705,9.17886257171631,0.943455994129181,-3.8347179889679,24.7011375427246,19.5564136505127,0.5384516716,0.3501898944,77.332633972168,-0.749899983406067,0.271304518,8.7370290756,0.562350034713745,0.0
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,19.2568893432617,163.25,1.24000000953674,0.0,0.148254826664925,3.9667105675,284.248962402344,-3.41100001335144,1.132160902,0.465035617351532,0.7486750484,2.27150559425354,0.0,24.501247406,0.9061870575,334.757385253906,-0.2126146704,196.584487915039,57.6123008728027,0.0891048386693001,138.172897338867,8.9917354584,4.8269152641,0.8025432825,0.630022585391998,0.369977414608002,0.5083295107,0.0504400841891766,1.67134320735931,3.3921380043,0.765779078,36.2419967651367,5.6804733276,-61.0761566162109,-0.1189123169,6.0,-0.114947006106377,104.453567504883,0.0682084336876869,2.096988678,97.3181533813477,-0.036623206,-0.0994823426,0.9783211946,20.2941055297852,0.534964382648468,-32.452320098877,32.9958953857422,247.092895507812,1.2586736679,0.2156360894,177.87060546875,-1.90499997138977,0.0,0.200000003,3.62902498245239,1.4142135382
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,5.29846382141113,0.0,2.11999988555908,0.8453323245,0.142608597874641,7.770720005,520.246948242188,4.1560001373291,0.0,0.0152978543192148,0.2541313469,7.17306900024414,2.5404911041,64.2765197754,9.4843206406,197.765609741211,-0.0035734896,330.563629150391,78.0286026000977,0.212239563465118,-132.798004150391,2.8612754345,8.0455274582,16.9049129486,0.374322682619095,0.625677347183228,2.7568840981,1.7153844833374,0.404569745063782,8.9014196396,28.0790271759,10.0287160873413,0.8554243445,-45.1534767150879,-0.1038156897,2.0,-0.0854646563529968,174.646423339844,0.0189819447696209,9.4158563614,55.1821937561035,-0.127513051,0.0828616917,7.6142730713,11.2656564712524,0.984702169895172,-23.8559017181396,39.5343437194824,8.08230304718018,2.6864669323,4.1605353355,104.4853515625,3.06080007553101,2.7480802536,1.8898816109,9.36849689483643,0.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.06826376914978,0.0,1.46000003814697,0.0,0.398324877023697,0.0,288.983184814453,1.93299996852875,1.0,0.0,0.0571735762,28.8984069824219,0.0,19.4255065918,0.0,111.717819213867,-0.0317894146,177.265380859375,20.460599899292,0.589040040969849,-65.5475616455078,1.3333333731,1.487446785,0.0,0.38658931851387,0.613410711288452,0.4545686543,23.7299041748047,0.106868781149387,1.4446408749,0.0,10.6174468994141,,-18.1106338500977,0.0032026253,2.0,-0.0626701936125755,51.2267150878906,0.036740705370903,0.0,28.7280807495117,0.0,0.0,0.0,3.0264139175415,1.0,-5.2336688041687,9.21358585357666,0.0,0.5773502588,0.0,32.2845726013184,1.68799996376038,0.0,0.0,2.84934401512146,0.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,8.4940767288208,38.6899986267,1.89999997615814,0.0580769517,0.344112575054169,6.8981790543,225.309722900391,0.871999979019165,0.0,0.355887293815613,0.4234502614,12.1323194503784,0.058547169,12.3234071732,0.3432716727,237.014770507812,-0.2689285576,112.783821105957,10.0367002487183,0.207999840378761,124.230949401855,2.5599999428,2.9472391605,0.4183640182,0.677574992179871,0.322425037622452,0.1923867315,8.03401374816895,0.709459722042084,2.0375642776,0.3574207127,24.2827644348145,1.2409971952,-29.4189701080322,0.0918945372,9.0,-0.0841025933623314,39.4516220092773,0.0694192722439766,1.3561525345,53.7017364501953,-0.0764918774,0.0343445726,0.8852252364,10.3912420272827,0.644112706184387,-10.290714263916,18.7267570495605,124.488876342773,0.6220084429,0.2140390575,82.9074325561523,-0.763000011444092,0.330230087,2.4494898319,0.582168996334076,0.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,7.44234943389893,17.0699996948,2.00999999046326,0.0,0.513765335083008,0.0,328.362152099609,1.5110000371933,0.0,0.153761133551598,0.1393464953,30.6528968811035,0.0,7.7744688988,0.0,260.370147705078,-0.0563381054,127.655204772949,32.5885009765625,0.245679840445518,132.714950561523,6.0,2.1463859081,0.0,0.671013236045837,0.328986763954163,0.0,12.3466272354126,0.3892502784729,1.0467664003,0.0,19.1800594329834,6.0,-20.9459533691406,-0.0127336746,6.0,-0.0539808869361877,49.5334587097168,0.0494299121201038,0.4932397306,40.1260147094727,-0.0030517578,-0.0033553003,0.2206220627,9.70365619659424,0.846238851547241,-8.12756156921387,16.6963443756104,59.6632232666016,0.0,0.0261891391,101.030227661133,1.07599997520447,0.0,5.6762399673,1.15777599811554,0.0
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,17.2923126220703,66.5599975586,2.23000001907349,0.027777778,0.185648679733276,10.9631490707,516.552978515625,0.514999985694885,0.0,0.169614017009735,0.4315318763,4.42527198791504,0.0320644565,36.6944198608,0.9102525711,380.855072021484,-0.1741605848,241.208648681641,52.6076011657715,0.155233219265938,139.646438598633,9.03125,7.0925378799,1.1527066231,0.612244486808777,0.387755513191223,0.4747458994,0.673698782920837,1.08930134773254,4.9362435341,1.2952022552,27.7982959747314,5.8775510788,-46.663948059082,-0.1677924693,7.0,-0.075014740228653,150.047149658203,0.0446872152388096,3.1212286949,74.4622421264648,0.1779818833,-0.0096966615,2.166210413,22.795726776123,0.830385982990265,-29.0279502868652,43.046272277832,105.510726928711,1.1064931154,0.7880601883,236.916137695312,0.463800013065338,0.1070380881,11.5771121979,0.215110436081886,0.0
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,11.3003368377686,54.5699996948,1.24000000953674,0.0,0.178247466683388,0.0,432.700897216797,1.60500001907349,0.0,0.142413839697838,0.7269182205,1.03048598766327,0.0,45.8865509033,0.2906191051,260.438140869141,-0.6004967093,244.118591308594,56.1287002563477,0.287396132946014,16.31955909729,8.3199996948,5.8673696518,0.3820461333,0.516172170639038,0.483827829360962,0.1826655418,5.43571138381958,0.815490245819092,3.5656068325,0.4547245502,22.3965644836426,7.0399999619,-45.7386283874512,0.4202458858,5.0,-0.0906511098146439,123.171684265137,0.0443885922431946,1.8172310591,68.1351928710938,-0.0550851002,-0.4951970279,1.1371834278,28.5644836425781,0.857586145401001,-23.0777339935303,31.9395160675049,71.8558654785156,0.9267767072,0.3529555202,131.405822753906,2.20379996299744,0.0,4.1731214523,4.85673427581787,0.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,9.40415287017822,125.0,1.67999994754791,0.1068347171,0.20823435485363,9.2865495682,410.814025878906,2.20499992370605,0.0,0.0991966724395752,0.1800175607,0.147192180156708,0.1145410463,25.1166439056,0.7840094566,234.179489135742,-0.0889593437,221.873458862305,19.2633991241455,0.104883171617985,12.3060274124146,5.5576558113,5.2541656494,0.959335804,0.513491868972778,0.486508101224899,0.3966170847,2.46872544288635,0.701473534107208,3.8443229198,0.891325295,20.6207485198975,3.0297265053,-30.1340656280518,0.0293857157,16.0,-0.0660758092999458,101.186042785645,0.0452156886458397,2.7750573158,50.7548141479492,-0.0146749821,0.0024026108,1.857670188,15.9944839477539,0.900803327560425,-13.7427291870117,32.7455177307129,45.2389335632324,1.0374574661,0.6385396123,106.798248291016,-0.47189998626709,0.3238959312,4.2514147758,0.222689613699913,0.2886751294
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,5.74814701080322,12.8900003433,2.67000007629395,0.1201052815,0.372646331787109,13.1604700089,357.558868408203,4.19000005722046,0.0,0.0245074108242989,0.060581319,3.34747886657715,0.1457924694,13.3599882126,0.6648891568,245.035583496094,-0.0266684312,121.50626373291,0.0,0.193317487835884,123.529319763184,3.2925169468,4.351913929,0.9972983599,0.668506443500519,0.331493556499481,0.2734370232,4.27230215072632,0.462046504020691,3.1461014748,1.1235833168,15.6821031570435,1.3333333731,-8.4070873260498,-0.0064587113,13.0,-0.0229362268000841,44.5371322631836,0.042783934623003,2.339174509,24.0891895294189,0.0021947857,0.0005823509,1.7275500298,10.4988632202148,0.975492596626282,-3.08154940605164,28.2211360931396,8.98299121856689,0.6054988503,0.6008019447,89.8157958984375,0.0,0.6069132686,9.7142000198,0.0,0.0
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InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,5.23551082611084,94.8799972534,1.78999996185303,0.020833334,0.177592813968658,8.8626251221,562.336120605469,4.84499979019165,1.5553046465,0.0,0.493632853,0.0,0.0383675173,31.6839733124,1.1376110315,266.038055419922,-0.170768559,296.298095703125,42.1492004394531,0.273385167121887,-30.2600498199463,8.9090909958,6.9194335938,1.5959018469,0.473094344139099,0.526905655860901,0.5888137817,0.0,0.721262812614441,4.8621311188,2.0282189846,9.31028652191162,5.5,-39.4818992614746,0.0104093608,13.0,-0.0702104941010475,166.619140625,0.0165564436465502,3.0936770439,48.7921867370605,0.087391682,-0.1111900508,2.2454388142,25.5923118591309,1.0,-22.2020988464355,41.7276878356934,0.0,2.7269730568,0.8973777294,149.602813720703,0.567900002002716,0.1240028217,4.8446130753,0.322510421276093,0.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,8.98093032836914,27.6900005341,1.46000003814697,0.0,0.238945618271828,2.8048877716,440.223846435547,0.898000001907349,0.0,0.0609322153031826,0.6945096254,3.0077657699585,0.0,37.4616661072,0.1795583814,223.981750488281,-0.4884274006,244.806411743164,48.6879005432129,0.0990718379616737,-20.8246612548828,9.0909090042,4.9009256363,0.250215739,0.477788835763931,0.522211134433746,0.1178511307,0.149552434682846,0.712527215480804,2.5122373104,0.2301936448,19.1577587127686,7.4380164146,-40.9109497070312,0.0673354194,0.0,-0.087269589304924,114.762344360352,0.040866557508707,1.4950817823,60.0687065124512,0.2309539616,-0.2459416538,0.9417517781,19.0332775115967,0.939067780971527,-19.1785678863525,26.8407230377197,28.5643005371094,0.2041241527,0.2555112839,104.999992370605,1.12810003757477,0.0,2.9939575195,1.27260959148407,0.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,4.34166097640991,0.0,2.33999991416931,0.032075014,0.20497927069664,3.9654064178,360.525146484375,4.9539999961853,0.5,0.0,0.0012121764,5.12482595443726,0.0185185187,8.0,0.1791524887,203.124649047852,-0.0002773625,157.400497436523,10.1471996307373,0.130218967795372,45.7241477966309,3.1111111641,2.6076071262,0.1747924685,0.563413262367249,0.436586737632751,0.0962250456,2.06546926498413,0.269739270210266,1.614807725,0.1194349974,12.0426025390625,1.7999999523,-10.2283878326416,-0.0002795044,8.0,-0.0283708032220602,56.7468376159668,0.0334029495716095,1.035274744,22.2709903717041,-4.66834135295358e-05,-2.49632171289704e-06,0.5891216993,8.74565601348877,1.0,-3.68759107589722,19.4143447875977,0.0,0.2041241527,0.0823979601,73.2315444946289,0.707499980926514,0.0721687824,7.7323160172,0.500556230545044,0.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.65577030181885,32.7599983215,1.57000005245209,0.0,0.515052974224091,2.0,163.975234985352,-0.861999988555908,0.0,0.416443735361099,0.2770530879,16.3109531402588,0.0,6.5489382744,0.0527046286,210.166061401367,-0.100388512,70.8269348144531,17.0060005187988,0.275024473667145,139.339126586914,1.0,1.6571017504,0.0,0.747940599918365,0.252059429883957,0.1178511307,12.7036104202271,0.570690453052521,1.1379159689,0.0,20.1277980804443,0.6399999857,-26.9350090026855,-0.0761098117,0.0,-0.0958565101027489,19.9018745422363,0.0716309547424316,0.4393373132,47.0628089904785,0.0379717872,0.0,0.1054092571,8.47524166107178,0.583556294441223,-7.56854915618896,10.8847579956055,117.017776489258,0.2041241527,0.0,59.0551948547363,-0.641600012779236,0.0,0.5,0.411650568246841,0.0
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InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,17.1095123291016,46.5299987793,2.67000007629395,0.055555556,0.230252236127853,15.5791988373,582.755981445312,4.15899991989136,0.9177444577,0.129810199141502,0.4431001842,3.56718325614929,0.0907718539,38.7489128113,1.5047060251,355.242126464844,-0.2003627419,314.446228027344,32.3810005187988,0.188046604394913,40.7959022521973,7.513007164,7.1542649269,1.8102060556,0.530458867549896,0.469541132450104,0.8165029287,2.22950720787048,0.854560792446136,5.3175377846,2.079939127,25.5484676361084,3.8548483849,-38.451831817627,-0.0621210337,6.0,-0.0574175044894218,210.580978393555,0.0381497852504253,3.5987882614,64.0003051757812,0.1078533903,0.009902522,2.2720649242,19.0188980102539,0.870189785957336,-25.7507457733154,44.261100769043,86.9323883056641,1.6663745642,0.9455674291,237.901519775391,1.00499999523163,0.25,9.9319200516,1.01002502441406,0.0
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InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,5.73939609527588,71.5999984741,1.67999994754791,0.0573895946,0.310149908065796,6.8981790543,336.524322509766,1.69200003147125,0.0,0.0769104734063148,0.1961831748,4.37550640106201,0.0598532036,14.6289024353,0.4605410397,205.569366455078,-0.0817456767,158.993667602539,2.88579988479614,0.146474212408066,46.5756912231445,3.3950617313,3.2904005051,0.51336658,0.563878774642944,0.436121225357056,0.2409028411,3.20142602920532,0.497685223817825,2.3037960529,0.4561049044,15.7432203292847,1.7013232708,-20.6003704071045,0.0274853315,11.0,-0.056507021188736,57.9632148742676,0.0431838072836399,1.5634564161,36.3435897827148,-0.0398529731,-0.0378703661,0.9912294745,10.2284488677979,0.923089504241943,-7.51013374328613,21.8915500640869,28.0387153625488,0.8333333135,0.2788641155,74.9429931640625,-0.0465999990701675,0.3014723957,2.4494898319,0.00217155995778739,0.4472135901
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,12.4374027252197,0.0,2.45000004768372,0.055555556,0.124397866427898,15.6241292953,687.635559082031,7.01999998092651,0.0,0.0,0.1994372606,8.90415668487549,0.0950690955,57.5637664795,2.3767311573,272.797058105469,-0.1033991873,414.838500976562,35.7430992126465,0.265073329210281,-142.041442871094,6.1854934692,7.3434934616,3.6460871696,0.396717488765717,0.603282511234283,2.4849760532,0.0,0.415878683328629,7.3195385933,4.3334136009,18.0872001647949,3.9861590862,-41.678035736084,0.0097074164,6.0,-0.0606106445193291,285.257720947266,0.02630346827209,3.8926100731,59.7652359008789,0.0043916935,0.035420455,2.8887805939,11.9388628005981,1.0,-28.6592998504639,41.5411376953125,0.0,2.372934103,1.0220551491,187.5849609375,3.14249992370605,0.2628917098,8.6919021606,9.87530612945557,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,4.30238103866577,20.2299995422,1.46000003814697,0.015625,0.362385421991348,0.0,332.033264160156,2.31299996376038,0.0,0.145253390073776,0.3439757228,10.1861610412598,0.0955731347,51.3382377625,2.303845644,66.9666137695312,-0.0017289914,321.491516113281,30.642599105835,0.221260190010071,-254.524887084961,3.3950617313,4.5583405495,2.8750188351,0.172390818595886,0.827609181404114,0.7645850778,6.26525259017944,0.16943271458149,3.8083403111,3.6385996342,11.0755338668823,1.5625,-46.778865814209,-0.1700844914,7.0,-0.120421901345253,124.885986328125,0.0285115260630846,3.4434306622,57.8543968200684,-0.0847692788,-4.79899244965054e-06,1.7217153311,3.19320702552795,0.854746580123901,-18.1716289520264,22.9287929534912,56.424861907959,1.1547005177,0.3835538328,26.0137252807617,3.26119995117188,0.2222222239,0.0,10.635425567627,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,6.58318567276001,52.0400009155,1.78999996185303,0.0240562614,0.363095372915268,5.8538007736,304.82080078125,0.832000017166138,0.0,0.112886384129524,0.1022870168,7.10084342956543,0.0550550148,17.4327297211,0.5714117289,202.428131103516,-0.0191074349,141.181533813477,14.0598001480103,0.149083182215691,61.2465934753418,2.7222223282,2.8823308945,0.4581817687,0.589122354984283,0.410877674818039,0.3432217836,3.35409188270569,0.490638971328735,2.1881504059,0.5179700851,19.1589069366455,1.7041419744,-21.2687511444092,-0.0281512365,8.0,-0.0618980005383492,48.5113410949707,0.0557577647268772,1.3642612696,40.4276580810547,-0.0078184409,-0.0175044183,0.6797771454,6.75244903564453,0.887113630771637,-7.3081488609314,19.607551574707,38.7888526916504,0.7600796819,0.1239989176,69.5562591552734,-0.755500018596649,0.2041241527,1.6509636641,0.570780277252197,0.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,6.92468357086182,0.0,1.35000002384186,0.0,0.384534329175949,1.0,388.472229003906,2.64199995994568,0.0,0.0,0.097662881,32.2919883728027,0.0,28.1382598877,0.4208487868,146.5947265625,-0.0319355763,241.877502441406,25.2621994018555,0.531400680541992,-95.2827682495117,2.25,2.0772221088,0.0,0.377362191677094,0.622637808322906,0.3711537421,29.2791347503662,0.132765144109726,1.6248376369,0.0,17.8254280090332,4.0,-28.4566669464111,-0.0436616763,2.0,-0.0732527673244476,93.9626922607422,0.0458859764039516,0.7423074841,46.2820930480957,0.0267658122,0.0,0.0,2.35320711135864,1.0,-11.0546245574951,10.7267932891846,0.0,0.4082483053,0.0,56.9479827880859,1.74279999732971,0.0,0.0,3.03735184669495,0.0
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,14.5368595123291,62.7700004578,2.55999994277954,0.0984330252,0.197721540927887,12.2722549438,447.536529541016,2.91000008583069,3.486389637,0.164050757884979,0.3718900979,6.70638418197632,0.1148382276,22.2144203186,1.0640786886,416.219635009766,-0.1316241026,119.143646240234,38.2625007629395,0.12494046241045,297.075988769531,6.4058270454,6.6454401016,1.5806368589,0.777452707290649,0.222547292709351,0.5042631626,3.37200546264648,1.36383414268494,4.6572780609,2.005572319,27.1532611846924,2.9789075851,-22.1756343841553,-0.243179664,8.0,-0.0414216555655003,63.7851333618164,0.0507193207740784,3.2863502502,49.3288955688477,0.3155995011,-0.1615897119,2.3821880817,25.8241405487061,0.835949242115021,-11.8720197677612,44.937858581543,87.8267517089844,1.2409874201,0.9366534352,222.828704833984,0.416399985551834,0.4647260606,6.9867053032,0.173388957977295,1.4422495365
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,1.38984894752502,0.0,1.46000003814697,0.0,0.3819200694561,2.0,296.661590576172,3.0550000667572,0.0,0.0,0.1166672334,22.9728851318359,0.0,100.2289352417,1.7563183308,92.4283752441406,-0.0204532295,204.233200073242,35.636100769043,0.173232227563858,-111.804832458496,3.2000000477,4.1409039497,1.2625464201,0.311561644077301,0.688438355922699,0.5669466853,0.0,0.140021786093712,3.1569364071,0.0,4.68496465682983,3.0,-30.3477916717529,-0.0550944582,0.0,-0.102297678589821,60.5881423950195,0.0157922860234976,3.3780827522,35.0327568054199,-0.0032889203,0.0205029882,0.6428571343,8.46603488922119,1.0,-9.00302314758301,16.8939647674561,0.0,0.2886751294,0.0,27.4199466705322,2.49469995498657,0.0,0.5,6.2235279083252,0.0
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,116.1800003052,1.89999997615814,0.0544982255,,10.7516336441,,2.62199997901917,0.0,,0.514703989,,0.0521887913,22.5923213959,0.6111943126,,-0.2462103963,,23.6989002227783,,,6.4378700256,4.8538122177,0.7066467404,,,0.3450098634,,,3.317032814,0.6198229194,,3.75,,-0.012159829,18.0,,,,2.1208927631,,0.0113497218,-0.0880708992,1.3481688499,13.8336563110352,,,30.9043445587158,,1.3402068615,0.3581900299,,-0.164199993014336,0.3393459022,4.7550501823,0.0269616395235062,0.0
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,11.1039943695068,67.8399963379,2.11999988555908,0.0240562614,0.259790599346161,7.1884422302,406.621795654297,1.57799994945526,2.059476614,0.174262285232544,0.3474411368,6.10379648208618,0.0344681032,16.268913269,0.4350973666,372.614105224609,-0.1639329791,119.82048034668,29.7325000762939,0.163485750555992,252.793609619141,5.7777776718,4.3974356651,0.557734251,0.756677329540253,0.243322640657425,0.3167944849,3.50452375411987,1.0141464471817,2.8141586781,0.5440499187,22.5491771697998,3.9600000381,-21.4708862304688,-0.0306522343,11.0,-0.0436015017330647,59.0037498474121,0.0457912161946297,1.5841141939,44.0200653076172,0.0124955066,-0.0227768589,1.0791816711,17.8808975219727,0.825737714767456,-10.5730066299438,30.7391014099121,85.8127746582031,1.0147414207,0.2806943655,183.488067626953,-0.623000025749207,0.1642664224,2.3348152637,0.388128995895386,0.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,3.81942963600159,114.3700027466,0.800000011920929,0.0,0.328821033239365,0.0,310.654296875,0.47299998998642,0.5,0.0973070487380028,0.1578584015,11.0113668441772,0.0,14.1233472824,0.265360415,174.214996337891,-0.091661036,169.926712036133,25.9393005371094,0.231578692793846,4.28828191757202,4.760330677,2.1421496868,0.1476347595,0.506230413913727,0.493769586086273,0.1931695044,0.655455410480499,0.424489259719849,1.3227764368,0.0991049334,11.0984210968018,4.4800000191,-25.2313213348389,0.1033010334,9.0,-0.0733166635036469,58.4788665771484,0.0322495698928833,0.6432700753,36.3297424316406,-0.1458952576,0.0800224319,0.1996538788,7.68003511428833,0.902692973613739,-8.68314933776855,14.7599649429321,33.4874153137207,0.8796527982,0.0074535599,59.9546432495117,-0.0163000002503395,0.0,0.0,0.00026569000328891,2.3784141541
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,4.82661867141724,50.9300003052,1.57000005245209,1.1384199858,0.326152205467224,0.0,365.804870605469,0.759999990463257,0.0,0.0388478972017765,0.229506135,2.18055653572083,3.3313217163,23.8581314087,5.2049198151,316.477661132812,-0.1932089031,64.1123123168945,50.7221984863281,0.157511442899704,252.365341186523,1.8367346525,6.8405342102,6.7855606079,0.831544935703278,0.168455079197884,2.0059006214,0.0,0.640083730220795,7.5675706863,7.1573114395,12.6819381713867,0.8779149652,-4.52989530563354,0.2416664064,5.0,-0.0119022987782955,24.4005031585693,0.0333217866718769,7.1945314407,17.2118339538574,-0.2747899592,0.1115793884,5.4244785309,25.3984832763672,0.961152076721191,-1.72403287887573,28.3915157318115,14.785120010376,1.0292377472,0.8049844503,120.448226928711,-0.761099994182587,2.0096926689,4.9481544495,0.579273223876953,0.0
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,,127.4300003052,1.24000000953674,0.0348563716,,4.1418600082,,2.30399990081787,0.0,,0.4287234247,,0.029990809,18.5378284454,0.2652790248,,-0.1991003454,,23.0333995819092,,,5.7777776718,3.4017746449,0.2638207674,,,0.213915512,,,2.1517207623,0.1804618686,,4.3878116608,,-0.1357632577,14.0,,,,1.1547832489,,0.246946618,-0.0777530223,0.6667577624,10.3912420272827,,,22.168758392334,,1.1123723984,0.15096201,,-0.309399992227554,0.2431208491,1.6509636641,0.0957283601164818,0.3651483655
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,10.6813373565674,52.0400009155,2.55999994277954,0.055555556,0.294637829065323,14.0599384308,397.356262207031,3.12199997901917,0.0,0.0918181017041206,0.053954564,6.02239322662354,0.0598527938,14.7199764252,0.6071224213,299.330810546875,-0.0173184574,138.19856262207,8.44419956207275,0.120897382497787,161.132247924805,4.6799998283,4.4700846672,0.6603750587,0.684138774871826,0.315861225128174,0.3591167629,3.61592102050781,0.702261567115784,3.2440168858,0.7096390128,24.4128456115723,2.75,-16.7215118408203,-0.0089436974,14.0,-0.0382180288434029,60.4659309387207,0.0557970441877842,2.1547005177,41.1343574523926,-0.0006690023,0.0002289365,1.351139307,11.7984838485718,0.90818190574646,-7.31615209579468,31.3215160369873,40.1731147766113,0.9106836319,0.4530389309,130.966033935547,-1.49979996681213,0.2628917098,9.9074840546,2.24940013885498,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,1.48546695709229,0.0,1.46000003814697,0.0,0.336679548025131,2.0,284.653717041016,2.37899994850159,0.0,0.0,0.1493640989,21.8762626647949,0.0,29.1382598877,0.7423074841,96.9959182739258,-0.0248940159,187.657806396484,29.6690998077393,0.192337721586227,-90.661880493164,3.2000000477,3.0747177601,0.4208487868,0.340750575065613,0.659249424934387,0.3273268342,0.0,0.173341244459152,2.1403152943,0.0,5.21850538253784,3.0,-31.8270454406738,-0.0746820495,0.0,-0.111809693276882,53.4174919128418,0.0183328203856945,1.7044349909,37.0455513000488,0.0,0.0248940159,0.3711537421,6.72603511810303,1.0,-9.0596866607666,15.1539649963379,0.0,0.2886751294,0.0,27.6102504730225,2.2056999206543,0.0,0.5,4.8651123046875,0.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,4.29196548461914,37.2999992371,1.24000000953674,0.0,0.382776528596878,0.0,158.2119140625,0.570999979972839,0.0,0.444268971681595,0.3329547346,13.026743888855,0.0,22.974445343,0.4370307326,70.2232360839844,-0.1097811535,214.468292236328,22.619499206543,0.354477733373642,-144.245056152344,2.2222223282,2.0257134438,0.0,0.246664300560951,0.75333571434021,0.4238583744,8.27170276641846,0.211803808808327,1.7351988554,0.0,15.0758457183838,3.0,-40.5461883544922,-0.1574406773,3.0,-0.14242148399353,61.0573043823242,0.0529550202190876,0.5600312352,55.6220359802246,0.1007444635,0.0,0.0,3.98441410064697,0.555730998516083,-11.5431566238403,10.8175859451294,126.479614257812,0.6666666865,0.0,19.9919605255127,0.965200006961823,0.0,0.0,0.931611061096191,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.45803642272949,45.8199996948,1.78999996185303,0.032075014,0.254671931266785,3.0418217182,330.851898193359,2.89400005340576,0.0,0.0,0.0652770624,11.5391521453857,0.014344383,10.9089260101,0.1899574995,162.480743408203,0.0070168902,168.371170043945,2.88579988479614,0.254047274589539,-5.8904128074646,3.239669323,2.4994387627,0.1696536392,0.49109810590744,0.50890189409256,0.1118033975,1.67778337001801,0.24435156583786,1.5926589966,,10.4519157409668,2.0,-15.5432691574097,-0.0229502823,9.0,-0.0469795353710651,55.7059211730957,0.0315909199416637,0.9670121074,25.9951858520508,-0.0154836476,-0.0011825055,0.5497102141,6.72203493118286,1.0,-5.14252042770386,16.5979652404785,0.0,0.5,0.0692608058,53.7570686340332,-0.0465999990701675,0.0589255653,6.0836434364,0.00217155995778739,0.0
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,4.23519515991211,9.2299995422,1.57000005245209,0.015625,0.354042232036591,0.0,419.275756835938,2.83200001716614,1.7854902744,0.0329734981060028,0.433054328,5.06152582168579,0.0949643031,52.3382377625,2.3279147148,122.273765563965,-0.0891679823,311.298370361328,35.393798828125,0.135009005665779,-189.024612426758,4.0221605301,4.9471058846,3.11297369,0.282014816999435,0.717985212802887,0.7597144246,0.560452342033386,0.274429202079773,3.9929819107,3.9619312286,9.76814460754395,1.7751479149,-42.2709312438965,-0.1844205707,7.0,-0.0974945724010468,134.970306396484,0.0225294567644596,3.6157224178,52.0390739440918,-0.0211005118,0.0280409735,2.0393161774,7.29562091827393,0.967026472091675,-18.3274974822998,26.0223789215088,14.2963895797729,1.0983332396,0.4629540443,53.0144958496094,3.66969990730286,0.2113743275,0.0,13.4666976928711,0.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,12.0286951065063,6.4800000191,3.10999989509583,0.055555556,0.258293598890305,14.311630249,596.895202636719,4.94899988174438,3.110609293,0.0156876724213362,0.1873425841,1.31607580184937,0.064128913,19.7199764252,1.3766894341,437.639190673828,-0.124896735,168.769104003906,33.1837997436523,0.0585708767175674,268.870086669922,7.135802269,6.5859093666,1.2649799585,0.721690654754639,0.278309345245361,0.831987083,0.78260749578476,0.784295260906219,5.2985253334,1.19495368,19.8359661102295,4.5,-7.89304065704346,0.0202112142,7.0,-0.0130160497501493,102.342987060547,0.0327105782926083,3.3137245178,27.7290077209473,0.0100406865,0.0009555244,2.0595850945,28.0105533599854,0.98431235551834,-4.78640556335449,46.7894477844238,9.51313495635986,1.4082483053,0.8466051221,265.388061523438,0.891799986362457,0.2140761763,11.8767204285,0.795307219028473,0.0
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,11.379412651062,83.0599975586,2.23000001907349,0.027777778,0.206293284893036,7.8398680687,413.999938964844,2.30800008773804,0.8434326649,0.284845799207687,0.3934070766,5.62237358093262,0.0379752778,28.5856170654,1.6807136536,365.522766113281,-0.2255831808,213.373260498047,45.4058990478516,0.182953238487244,152.149505615234,7.6952662468,7.0750980377,2.1848065853,0.631413519382477,0.368586510419846,0.762588501,1.61677074432373,1.00296354293823,5.3227128983,2.4931714535,19.6570911407471,4.5,-37.0838203430176,0.1109411344,13.0,-0.0640595480799675,123.520935058594,0.0339561700820923,3.7600698471,56.740909576416,-0.0452685617,0.0249997992,2.6822021008,30.1849327087402,0.715154230594635,-21.4676761627197,42.7570686340332,164.896102905273,1.6993587017,0.9320324063,211.599685668945,-1.62650001049042,0.0897791907,8.4793729782,2.64550232887268,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,33.3699989319,1.78999996185303,0.027777778,,2.8284270763,,0.382999986410141,0.0,,0.2623172998,,0.0124225998,8.5489377975,0.1334928423,,-0.1060950086,,8.89589977264404,,,2.34375,2.0649492741,0.1263664812,,,0.0833333358,,,1.2374774218,0.0248451997,,1.185185194,,-0.0934500396,5.0,,,,0.7359378934,,0.1070423573,-0.0386559516,0.4025448859,8.47524166107178,,,14.4047584533691,,0.2041241527,0.0248451997,,-0.602800011634827,0.1020620763,3.3019273281,0.363367825746536,0.0
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,4.17322635650635,38.0499992371,1.46000003814697,0.0,0.465259522199631,0.0,240.078903198242,-0.367000013589859,0.0,0.122505061328411,0.025897136,8.04367542266846,0.0,4.7199759483,0.0,231.776458740234,-0.0077446112,41.8193092346191,18.5746002197266,0.241393774747849,189.957153320312,3.0,1.3493353128,0.0,0.84714925289154,0.152850717306137,0.0,6.10376262664795,0.493411093950272,0.5576775074,0.0,15.2532548904419,4.0,-9.33279323577881,-0.0047529396,2.0,-0.0341116115450859,11.4415864944458,0.0557510629296303,0.2041241527,24.5860481262207,-0.0004510177,0.0,0.0,7.42565584182739,0.877494931221008,-2.55341267585754,11.0543441772461,33.5168647766113,0.0,0.0,63.4130592346191,-0.6632000207901,0.0,0.0,0.439834237098694,0.0
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,23.4977512359619,62.0499992371,3.0,0.0240562614,0.188812732696533,12.0373210907,596.429016113281,4.65100002288818,2.4587907791,0.183071568608284,0.4112203717,5.81272315979004,0.0375895612,24.6833953857,0.7217709422,564.680969238281,-0.205573976,165.406311035156,62.2928009033203,0.11564339697361,399.274658203125,11.5226335526,7.7741765976,0.7143465281,0.773443102836609,0.226556897163391,0.6453704238,3.13899564743042,1.46546030044556,5.6566081047,0.6959858537,32.1848526000977,9.036860466,-32.9480781555176,-0.0381813832,8.0,-0.0451289564371109,120.761039733887,0.0440835691988468,3.2304360867,65.132926940918,0.0950892419,-0.0965707377,1.9956820011,32.7525901794434,0.816928446292877,-24.0549716949463,53.1894111633301,133.658218383789,1.3034164906,0.6850381494,412.266387939453,-0.0511999987065792,0.1642664224,11.5481672287,0.00262143998406827,0.0
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,9.6875286102295,0.0,3.66000008583069,0.1115429029,0.0818469971418381,31.8787746429,547.26513671875,10.2119998931885,0.0,0.0,0.0,1.09651446342468,0.2085877955,20.0,1.514966011,284.511657714844,0.0,262.753479003906,0.0,0.0842571407556534,21.7581806182861,4.75,6.9700846672,2.4707217216,0.51987898349762,0.480120986700058,0.602670908,1.50420010089874,0.3885158598423,5.4537386894,3.4527952671,17.7017097473145,1.8208264112,-11.8196020126343,0.0,20.0,-0.0215975791215897,143.795822143555,0.0323457643389702,4.3709039688,29.5213108062744,0.0,0.0,3.4894938469,13.118483543396,1.0,-6.46845626831055,43.2015151977539,0.0,1.1610543728,1.7387046814,155.703323364258,0.0,0.6752622724,17.6548461914,0.0,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,3.24090218544006,20.2299995422,1.78999996185303,0.0,0.780284762382507,0.0,274.987274169922,0.800999999046326,0.0,0.180822357535362,0.0706992447,32.932445526123,0.0,5.7744688988,0.0,240.458877563477,-0.0160443913,95.2281036376953,22.0650997161865,0.421008199453354,145.230773925781,1.0,1.7236068249,0.0,0.716318726539612,0.283681243658066,1.1708203554,7.78613948822021,0.358110547065735,2.1708204746,0.0,9.65453624725342,,-18.4053535461426,-0.0193052292,0.0,-0.0548289157450199,31.9668350219727,0.0287605337798595,0.0,28.0598907470703,0.0,0.0,0.0,10.9320697784424,0.819177627563477,-6.17843770980835,14.5099296569824,60.6997108459473,2.0,0.0,80.7189102172852,0.573300004005432,0.0,0.0,0.328672885894775,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.66990303993225,0.0,2.11999988555908,0.0370370373,0.16666667163372,0.0,258.769989013672,4.06199979782104,0.0,0.0,0.0,2.26430296897888,0.0,6.0,0.0,167.065704345703,0.0,91.7042694091797,0.0,0.16666667163372,75.361442565918,2.2222223282,2.0,0.0,0.645614743232727,0.354385256767273,0.0,5.38303184509277,0.239231839776039,1.1547005177,0.0,10.3176698684692,1.3333333731,-5.66348600387573,0.0,6.0,-0.0218861792236567,23.7303104400635,0.0398719720542431,0.6666666865,15.9811553955078,0.0,0.0,0.3849001825,6.559241771698,1.0,-1.46554017066956,14.5607576370239,0.0,0.0,0.0,43.2315902709961,0.0,0.0,9.1254653931,0.0,0.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,12.2210140228271,40.5400009155,2.77999997138977,0.1538961083,0.264260560274124,17.9952964783,480.614685058594,4.67600011825562,1.481647253,0.151330336928368,0.1712286919,5.41107940673828,0.2186677903,19.9089260101,1.2216806412,327.084899902344,-0.0577469021,239.230499267578,20.0314998626709,0.209171205759048,87.8543930053711,5.1747918129,5.8738288879,1.7175041437,0.577566683292389,0.422433346509933,0.5642843843,4.59490442276001,0.65789669752121,4.5061950684,1.9637246132,21.5798740386963,2.4000000954,-24.6767978668213,-0.028392151,16.0,-0.0435743033885956,135.479904174805,0.0381057523190975,3.3201050758,46.2566719055176,0.0077473186,-0.0066590416,2.4450805187,15.8296909332275,0.848669648170471,-13.9748506546021,37.7723083496094,85.7006988525391,1.2979489565,1.0106489658,185.233200073242,-0.629000008106232,0.6193464398,9.7283735275,0.395640999078751,0.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,6.82158184051514,38.0499992371,1.57000005245209,0.0,0.425365328788757,0.0,306.096343994141,-0.00899999961256981,0.0,0.177054136991501,0.0258238483,17.5267333984375,0.0,5.7199759483,0.0,272.037445068359,-0.0078776879,99.9145278930664,22.1065998077393,0.2207190990448,172.122924804688,4.0,1.8493353128,0.0,0.731377899646759,0.268622130155563,0.0,4.96576547622681,0.46591854095459,0.9541241527,0.0,18.3399524688721,4.0,-19.6141662597656,-0.0044043073,2.0,-0.0527330599725246,37.1634063720703,0.0493073165416718,0.3943375647,37.9541206359863,-0.0005976643,-3.22642299579456e-05,0.1443375647,9.61207008361816,0.822945833206177,-7.29552745819092,14.1479301452637,65.8556365966797,0.0,0.0,101.184867858887,-1.24100005626678,0.0,1.0,1.54008102416992,0.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,5.11162996292114,54.5699996948,1.24000000953674,0.0,0.265187621116638,0.0,264.202270507812,-0.689999997615814,0.0,0.22459514439106,0.5767914653,2.21280694007874,0.0,16.7482891083,0.4109974802,266.626159667969,-0.6166159511,74.1020050048828,28.0988006591797,0.419031977653503,192.524154663086,3.1111111641,2.3207380772,0.3299279809,0.782518684864044,0.217481300234795,0.1826655418,1.01568579673767,0.846114933490753,1.4931509495,0.0,15.0020771026611,2.2222223282,-18.853479385376,0.6478646994,5.0,-0.0553329028189182,25.2486419677734,0.0440294593572617,1.0067341328,33.8555564880371,-0.4259050488,0.1062605754,0.3355780244,24.0248622894287,0.775404870510101,-6.42391157150269,18.1191368103027,76.5258941650391,0.9267767072,0.0,90.8470458984375,0.208199992775917,0.0,0.0,0.0433472394943237,0.0
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%29,5.79975032806396,84.8099975586,1.78999996185303,0.0144337565,0.344647526741028,4.2458357811,311.642028808594,1.85300004482269,0.711378634,0.176871553063393,0.2140589356,12.6713848114014,0.0360260978,18.6221981049,0.3477359116,240.918792724609,-0.1591655612,137.688018798828,24.5182991027832,0.219496220350266,103.230781555176,4.1326532364,3.9268648624,0.5622264743,0.636329770088196,0.363670200109482,0.2831861973,4.73431301116943,0.636219561100006,2.6674807072,0.5061798096,15.3186635971069,2.8444445133,-25.5639247894287,0.121181123,7.0,-0.0675210356712341,52.1296195983887,0.0404606126248837,1.4600086212,40.8825874328613,-0.1072355434,0.0388003625,1.0845874548,15.8520698547363,0.823128461837769,-9.6786756515503,24.8899307250977,66.9647750854492,0.7814744115,0.323128581,91.213493347168,0.0696000009775162,0.1841952801,1.6509636641,0.00484415981918573,0.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,13.7935476303101,46.5299987793,2.89000010490417,0.055555556,0.226218432188034,15.3864774704,531.6572265625,5.21700000762939,1.8258532286,0.14836585521698,0.4106725156,1.69436287879944,0.0789166689,31.0361614227,1.5743954182,345.987548828125,-0.1804464459,278.291381835938,32.9342002868652,0.182699471712112,67.6961822509766,7.513007164,6.9837646484,1.2846218348,0.554219484329224,0.445780485868454,1.1773918867,0.344739109277725,0.881733357906342,5.7443904877,1.2650591135,22.0951671600342,5.0,-35.6123580932617,-0.1375786066,12.0,-0.0570455826818943,173.7314453125,0.0353931002318859,3.498187542,57.7075233459473,0.1697276682,-0.044872798,1.8872406483,21.8785190582275,0.85163414478302,-22.2320442199707,45.841480255127,92.6216812133789,2.1652846336,0.7890217304,215.992736816406,0.95609998703003,0.2384839505,11.8021793365,0.914127230644226,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,1.73616373538971,0.0,1.57000005245209,0.0,0.74269026517868,0.0,311.869598388672,1.73599994182587,0.0,0.0,0.0293095913,63.1781158447266,0.0,46.2580909729,0.0,180.321914672852,-0.0118375355,131.54768371582,18.589599609375,0.234540984034538,48.7742385864258,2.0,2.0958368778,0.0,0.57819652557373,0.42180347442627,0.0,5.93048620223999,0.11175524443388,1.3887301683,0.0,5.56695413589478,0.0,-14.5228881835938,-0.0028172601,0.0,-0.0465671792626381,41.0257225036621,0.0178502630442381,0.0,20.0898418426514,0.0,0.0,0.0,6.75603485107422,1.0,-4.52924728393555,9.9039649963379,0.0,0.0,0.0,56.2369270324707,1.24150002002716,0.0,0.0,1.54132223129272,0.0
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,19.3088474273682,,2.33999991416931,0.0489014611,0.198499113321304,11.6394462585,446.508056640625,1.24699997901917,1.1258000135,0.276154786348343,0.5151017308,3.38051176071167,0.0459533446,23.4033718109,0.6466970444,410.510284423828,-0.2141688317,206.345428466797,51.63330078125,0.140928372740746,204.164840698242,8.4444446564,5.8464198112,0.6942477822,0.665488302707672,0.334511667490005,0.3484405577,3.09797286987305,1.15568387508392,3.8889846802,0.6345825791,31.3020496368408,5.0578513145,-41.8013572692871,-0.1030211821,19.0,-0.0677652135491371,127.285362243652,0.0507445260882378,2.5547280312,73.1034088134766,0.174905628,-0.206710875,1.5343818665,19.3636913299561,0.723845183849335,-25.7854061126709,39.0143089294434,170.34765625,1.0088620186,0.3916192353,253.225601196289,-1.23749995231628,0.2231919914,6.8758449554,1.5314062833786,0.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,4.37325763702393,18.4599990845,1.46000003814697,0.0,0.357280254364014,0.0,311.046264648438,0.643999993801117,0.0,0.0946617722511292,0.463006407,5.65726470947266,0.0,24.974445343,0.0,169.297607421875,-0.3359393179,174.271530151367,33.3348007202148,0.147497594356537,-4.97391033172607,7.0,3.2582678795,0.0,0.49276140332222,0.507238566875458,0.0,0.556632041931152,0.491990804672241,1.471150279,0.0,12.7289009094238,7.1999998093,-31.8003005981445,0.0628999621,0.0,-0.0925586670637131,59.8743171691895,0.0370490252971649,0.834918499,44.5292015075684,0.1625906825,-0.2259941995,0.4451779723,13.4176559448242,0.905338227748871,-10.9256019592285,18.3383445739746,32.5228652954102,0.0,0.0944911167,58.1654357910156,0.79339998960495,0.0,2.5250647068,0.629483580589294,0.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.8166217803955,77.3399963379,2.45000004768372,0.055555556,0.286995559930801,12.3619976044,432.416839599609,2.95499992370605,0.0,0.115649610757828,0.0795257166,5.61260414123535,0.1001163945,21.8477287292,0.8977509141,293.715972900391,-0.0273062065,195.249526977539,16.237699508667,0.117761731147766,98.4664459228516,5.3650794029,5.444829464,1.018450737,0.600688517093658,0.399311453104019,0.6006983519,3.5690290927887,0.633019030094147,4.3870663643,1.2327512503,24.166576385498,3.5,-24.9166412353516,-0.0060334317,7.0,-0.0509578734636307,95.4702835083008,0.0494238883256912,3.0116372108,49.0832176208496,-0.0059799911,-0.0344064124,2.0243172646,14.078483581543,0.884350419044495,-12.1833782196045,34.2215156555176,56.5486679077148,0.9855985641,0.8077200651,143.616973876953,-0.909200012683868,0.2845177948,8.6919021606,0.826644659042358,0.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,8.82334518432617,60.1599998474,2.77999997138977,0.0642361119,0.236165687441826,15.9953508377,404.662231445312,2.73399996757507,2.4171004295,0.156905353069305,0.2708622515,3.74909734725952,0.1291061342,19.9089260101,1.3815523386,292.642150878906,-0.039317064,187.330352783203,20.4162006378174,0.153319329023361,105.311790466309,4.8355555534,5.6849575043,1.8607474566,0.609706044197083,0.390293926000595,0.5975747705,1.06559264659882,0.778656959533691,4.4225282669,2.4277496338,18.3830242156982,1.983471036,-27.6597461700439,-0.0155247217,17.0,-0.0576277747750282,89.9134140014648,0.0383001603186131,3.3515183926,46.0427703857422,-0.0846310556,-0.109173581,2.3164176941,13.2812767028809,0.843094646930695,-13.2759170532227,36.4387245178223,75.3102493286133,1.3324118853,0.9383678436,140.460174560547,-0.635500013828278,0.4455110133,5.1551866531,0.403860241174698,0.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,7.02333545684814,38.6899986267,1.67999994754791,0.0504582375,0.324988603591919,2.9416828156,300.188354492188,0.722000002861023,1.5,0.235403701663017,0.4484504759,11.9578561782837,0.1086460277,122.9620666504,1.1266974211,240.056854248047,-0.2322307676,152.553405761719,45.0453987121582,0.173536017537117,87.5034484863281,3.4082839489,4.5030398369,0.960750401,0.611438035964966,0.388561934232712,1.0185608864,5.80836486816406,0.739380061626434,4.2847270966,1.1156923771,17.8888244628906,1.9911111593,-29.1449851989746,-0.0793997124,0.0,-0.0742338895797729,59.8940277099609,0.0455638207495213,1.9388232231,47.0338096618652,0.088327907,0.0226432234,1.1841202974,19.4472770690918,0.764596283435822,-11.4426202774048,25.6507225036621,92.4219055175781,0.7041241527,0.4295106232,94.248779296875,0.757499992847443,0.2675286233,0.5,0.57380622625351,0.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,2.84092211723328,38.6599998474,1.57000005245209,0.0,0.455862015485764,1.0,302.099365234375,1.92999994754791,2.0,0.0514180473983288,0.098802872,7.46489906311035,0.0,8.9089260101,0.1666666716,219.978698730469,-0.0633709133,98.4960098266602,25.7915000915527,0.215010657906532,121.482696533203,4.1666665077,2.2167723179,0.0745356008,0.690725803375244,0.309274196624756,0.4082483053,6.09828090667725,0.328118592500687,1.7641485929,0.0304290317,8.92040061950684,6.0,-12.4560251235962,0.0365481041,3.0,-0.039111502468586,31.3684864044189,0.0280097611248493,0.460573554,21.3764247894287,-0.0186936315,-0.0032601105,0.1795002222,11.3928632736206,0.94858193397522,-3.96692895889282,15.7451372146606,16.3753471374512,0.4082483053,0.0,70.0576553344727,-1.46490001678467,0.0,0.0,2.14593195915222,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.46067202091217,0.0,1.46000003814697,0.0370370373,0.16666667163372,0.0,383.950653076172,3.83400011062622,0.0,0.0,0.2987281978,9.05337142944336,0.2519763112,58.2765197754,4.4810876846,65.636116027832,0.0,318.314544677734,54.0810012817383,0.108260042965412,-252.678421020508,3.3950617313,5.9279222488,6.4212737083,0.170949354767799,0.829050660133362,1.3093073368,0.0,0.169644489884377,5.6902742386,9.3493843079,3.80432224273682,1.5625,-52.6474761962891,-0.1493640989,0.0,-0.13712041079998,122.217079162598,0.00990836229175329,5.8567099571,56.4517974853516,-0.0746820495,0.0,3.381373167,9.07924175262451,1.0,-20.2140331268311,27.6407585144043,0.0,1.1547005177,0.9988242984,25.2010307312012,4.16340017318726,0.2222222239,0.0,17.3339004516602,0.0
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,21.7063732147217,,3.54999995231628,0.3497796953,0.182485312223434,18.9452610016,577.556884765625,5.31099987030029,6.846824646,0.183000430464745,0.2926646769,2.5776994228363,0.7629469037,29.268913269,5.5065665245,565.452392578125,-0.1802020818,141.471954345703,105.400901794434,0.11506749689579,423.980438232422,6.7680134773,10.7917537689,9.3279514313,0.799876809120178,0.200123175978661,3.1404156685,4.71941041946411,1.52544486522675,10.9718980789,12.5017881393,30.7053718566895,3.3361549377,-24.0056896209717,0.0461323522,5.0,-0.0339579358696938,100.009963989258,0.0434351600706577,8.3687553406,54.7110633850098,0.0033370282,-0.0132539906,7.1116232872,41.9954528808594,0.816999554634094,-16.9702072143555,68.2885513305664,129.367462158203,4.1045436859,4.2163906097,399.732055664062,1.89079999923706,0.9760469198,8.3045473099,3.57512474060059,0.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,9.72111320495605,52.0400009155,2.33999991416931,0.0481125228,0.264956295490265,15.008058548,435.189117431641,2.89199995994568,0.0,0.0797209739685059,0.147421211,4.99430847167969,0.1063885093,32.1454849243,1.2950687408,226.18034362793,-0.0306154899,246.707901000977,19.6753997802734,0.10936301201582,-20.5275592803955,5.1041665077,5.4373116493,1.2786905766,0.478295534849167,0.521704435348511,0.6606601477,2.45804333686829,0.543010950088501,4.2869844437,1.5336455107,20.5568943023682,2.8311111927,-30.8426532745361,-0.0716841966,14.0,-0.06522186845541,116.665260314941,0.0434709340333939,2.9888892174,51.3995475769043,0.03107352,0.0067678979,1.7744802237,10.4520702362061,0.920279026031494,-14.5851278305054,34.3479309082031,37.6991119384766,1.2761423588,0.6584393978,106.958023071289,-0.0111999996006489,0.3507329524,5.4696316719,0.000125439997646026,0.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,6.69045209884644,58.6100006104,1.24000000953674,0.0,0.458762109279633,0.0,151.517272949219,-0.633000016212463,0.0,0.397382259368896,0.1178221256,17.0237255096436,0.0,5.4944453239,0.0,167.435592651367,-0.0821878314,83.9962310791016,15.1128997802734,0.287248551845551,83.4393692016602,3.0,0.7745966911,0.0,0.665928423404694,0.334071576595306,0.0,12.7281169891357,0.507442355155945,0.2645412385,0.0,26.6094074249268,4.0,-22.4549674987793,0.0266071763,4.0,-0.0893083736300468,21.1193256378174,0.105831496417522,0.0666666701,49.0643730163574,-0.0033304098,0.0,0.0,3.7128279209137,0.602617740631104,-5.64589357376099,7.42917203903198,99.91455078125,0.0,0.0,42.0986404418945,-0.745999991893768,0.0,0.0,0.556515991687775,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,2.63989424705505,45.8199996948,1.89999997615814,0.027777778,0.243461221456528,4.2982797623,317.186248779297,3.00600004196167,1.4142135382,0.0,0.0651360825,11.2392024993896,0.0402003787,11.9089260101,0.4631568193,166.881210327148,0.0067154868,150.305038452148,8.38790035247803,0.24844266474247,16.576171875,3.4082839489,2.9161055088,0.491504997,0.526130020618439,0.473869979381561,0.2461550832,0.89070326089859,0.27381619811058,2.0435965061,0.3901849389,8.3228530883789,1.9911111593,-14.0161638259888,-0.022695167,9.0,-0.044189065694809,47.6746864318848,0.0262396391481161,1.3121504784,22.3390159606934,-0.0147978775,-0.0017517796,0.7682703137,8.90844917297363,1.0,-4.44573402404785,19.6915512084961,0.0,0.7051183581,0.1182549819,52.9324226379395,0.595399975776672,0.1314458549,3.9654064178,0.354501157999039,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.88779640197754,0.0,1.57000005245209,0.0,0.631549954414368,0.0,324.885620117188,1.54900002479553,0.0,0.0,0.0278811902,52.9509315490723,0.0,10.7127532959,0.0,172.799209594727,-0.0112892697,152.086395263672,14.7774000167847,0.369666755199432,20.7128143310547,2.0,1.0629019737,0.0,0.531877100467682,0.468122899532318,0.0,10.2631206512451,0.117512986063957,0.4629100561,0.0,8.88865566253662,0.0,-17.2543792724609,-0.0026513247,2.0,-0.0531090907752514,49.4106826782227,0.0273593403398991,0.0,26.1430358886719,0.0,0.0,0.0,3.69962096214294,1.0,-5.60569953918457,7.70037889480591,0.0,0.0,0.0,56.1399765014648,1.00199997425079,0.0,0.0,1.00400400161743,0.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,7.01288557052612,26.2999992371,2.23000001907349,0.0532932952,0.354353904724121,8.442111969,252.666091918945,2.45099997520447,0.0,0.297903448343277,0.2628971636,7.11457538604736,0.0708615333,12.5489377975,0.4419868588,233.105026245117,-0.1567465514,126.768676757812,15.7062997817993,0.340491086244583,106.336349487305,3.1640625,3.6468296051,0.5694006681,0.647741198539734,0.352258801460266,0.2199131995,12.1642713546753,0.507577419281006,2.5817933083,0.6270741224,19.4870738983154,1.6000000238,-21.9394264221191,0.0508396067,9.0,-0.0609642378985882,45.6207160949707,0.054149754345417,1.7948639393,41.4265022277832,-0.0131265456,-0.0113057094,1.2203360796,11.6196556091309,0.702096581459045,-7.89542293548584,22.7783432006836,107.207618713379,0.6220084429,0.366250515,83.8883743286133,0.00609999988228083,0.2821175456,6.6319756508,3.72100003005471e-05,0.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,8.57371425628662,24.0599994659,1.89999997615814,0.0,0.293639183044434,0.0,437.881256103516,1.81400001049042,0.0,0.035736508667469,0.0685958788,2.89720988273621,0.0,8.7199764252,0.0,312.58984375,-0.0197550412,141.519714355469,36.3188018798828,0.163795292377472,171.070129394531,7.0,2.59010005,0.0,0.688357770442963,0.311642229557037,0.0,2.62340474128723,0.593522369861603,1.3391519785,0.0,18.880277633667,7.1999998093,-15.444974899292,-0.0336322151,2.0,-0.0340115614235401,64.2654571533203,0.0415764786303043,0.6177992821,34.325252532959,0.0206244085,-0.0007045534,0.2886751294,13.118483543396,0.964263498783112,-7.01371049880981,20.7615165710449,16.2282886505127,0.0,0.0589255653,141.950042724609,0.597400009632111,0.0,2.4068520069,0.356886774301529,0.0
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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%29,9.17452144622803,52.0099983215,2.23000001907349,0.1143890396,0.241165667772293,9.6525754929,370.726684570312,2.85199999809265,1.6708126068,0.155968129634857,0.2193388641,7.68535423278809,0.1558463871,16.4399528503,1.0371751785,294.149230957031,-0.172578156,145.08381652832,16.8964004516602,0.164234414696693,149.065399169922,3.785599947,4.7422580719,1.3890746832,0.669688284397125,0.330311715602875,0.4314733148,3.65136742591858,0.772357225418091,3.5624005795,1.5977227688,20.8875942230225,1.555555582,-20.1471633911133,0.1085241362,14.0,-0.0458689630031586,63.7256088256836,0.0475546978414059,2.7032482624,41.0347595214844,-0.0647538751,0.0245469175,1.8744943142,14.8920698165894,0.844031870365143,-8.84930038452148,30.4279308319092,68.5063552856445,1.003067255,0.696886301,129.200057983398,-0.36719998717308,0.6669874787,4.2068572044,0.134835839271545,0.6324555278
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InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,5.48316860198975,23.7900009155,1.67999994754791,0.0,0.745722830295563,0.0,260.37890625,0.319999992847443,0.0,0.194080784916878,0.0975515917,46.7599716186523,0.0,4.3599882126,0.0,211.853622436523,-0.0246754568,111.2294921875,16.2707004547119,0.416630834341049,100.624130249023,3.0,0.9205302,0.0,0.655724823474884,0.344275176525116,0.0,28.2096347808838,0.226337909698486,0.3332235813,0.0,16.9713859558105,4.0,-20.3992710113525,-0.0208298843,4.0,-0.0631393864750862,35.9363708496094,0.0525294728577137,0.0912870914,37.3706588745117,-0.0032704575,0.0,0.0,3.93962097167969,0.805919229984283,-6.59066009521484,8.38037872314453,62.7042274475098,0.0,0.0,68.4463348388672,0.635500013828278,0.0,1.0,0.403860241174698,0.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,9.0843334197998,58.6100006104,1.89999997615814,0.032075014,0.332759171724319,4.7451028824,291.804168701172,2.34899997711182,0.0,0.228024378418922,0.0956367105,9.44817352294922,0.016037507,11.4944448471,0.2573631704,221.907470703125,-0.0510809496,156.089157104492,13.7604999542236,0.212690487504005,65.8183212280273,4.0,2.8660960197,0.2575828731,0.587062060832977,0.412937939167023,0.1333333403,5.09567642211914,0.605891108512878,1.8187316656,0.206043154,24.0328426361084,2.2857143879,-27.0825366973877,0.0101562077,10.0,-0.0716475620865822,59.0011749267578,0.0635795146226883,1.1542726755,51.1153793334961,-0.0069508115,4.5975590182934e-05,0.6617596745,8.08565616607666,0.771975636482239,-10.2371072769165,20.656343460083,86.1924514770508,0.402368933,0.1066106111,83.8802795410156,-0.677100002765656,0.0589255653,6.0836434364,0.458464413881302,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,6.6665620803833,40.4599990845,1.89999997615814,0.027777778,0.429665774106979,5.6568541527,172.687759399414,0.870000004768372,0.0,0.456966459751129,0.1517184973,15.0752372741699,0.0248451997,9.5489377975,0.1721325964,179.901504516602,-0.0436642058,138.10417175293,5.12919998168945,0.259644895792007,41.7973289489746,2.5199999809,2.2685809135,0.1357567012,0.565717875957489,0.434282094240189,0.1490712017,9.92541980743408,0.474515169858932,1.5163978338,0.1378708184,20.9636573791504,1.7999999523,-32.3729133605957,-0.0077503491,8.0,-0.101799800992012,43.917911529541,0.065922275185585,0.8497092724,53.3365745544434,-0.0064877644,-0.0681089014,0.4526323974,6.559241771698,0.543033540248871,-10.294771194458,16.164758682251,145.317932128906,0.5773502588,0.0496903993,57.2097015380859,-0.92059999704361,0.1666666716,3.3019273281,0.847504377365112,0.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,6.41558837890625,52.0400009155,1.89999997615814,0.027777778,0.372716456651688,4.2982797623,278.14501953125,0.736000001430511,0.0,0.15926468372345,0.0592666864,5.24720001220703,0.032075014,8.7199764252,0.2886751294,217.889419555664,-0.0122258915,112.946014404297,8.44419956207275,0.153498813509941,104.943397521973,2.5199999809,2.4047005177,0.2222222239,0.658603608608246,0.341396361589432,0.1666666716,4.59099769592285,0.531887948513031,1.628917098,0.1924500912,19.3920841217041,1.4876033068,-18.9902572631836,-0.0292183608,8.0,-0.0574009157717228,37.3665428161621,0.0586154982447624,0.9960113168,38.3823394775391,0.0122258915,-0.0004149812,0.5108973384,7.42565584182739,0.84073531627655,-6.28264951705933,18.0943431854248,52.6903991699219,0.4714045227,0.0641500279,72.0855407714844,-1.49979996681213,0.1666666716,3.9654064178,2.24940013885498,0.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,6.68970584869385,41.8199996948,2.23000001907349,0.027777778,0.319197446107864,6.7440257072,354.466491699219,2.60800004005432,1.6188703775,0.16289909183979,0.3116502166,9.89942455291748,0.0237628296,14.9089260101,0.3000140488,318.31591796875,-0.1619544476,105.129432678223,25.5104007720947,0.200870364904404,213.186492919922,5.671875,4.1920938492,0.3882132471,0.751728475093842,0.24827153980732,0.2425769866,2.31514883041382,0.820002019405365,2.5859308243,0.3473158181,15.7982740402222,4.1522493362,-19.7669525146484,0.0100350883,10.0,-0.0466812364757061,44.5165672302246,0.0373088866472244,1.4386278391,35.5652275085449,-0.0081020258,-0.0497260652,0.9703999758,17.4476909637451,0.837100923061371,-8.37022399902344,28.9723091125488,68.9788589477539,0.8164966106,0.2355980873,134.789398193359,0.126900002360344,0.1178511307,4.2514147758,0.0161036103963852,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,3.87512469291687,32.6699981689,2.00999999046326,0.0,0.266992032527924,0.0,399.321807861328,2.42499995231628,0.0,0.0,0.0583857149,1.12448966503143,0.0,12.4944448471,0.1822461784,337.290924072266,-0.0322742648,62.0309104919434,41.5252990722656,0.0736788734793663,275.260009765625,8.1000003815,4.4292430878,0.2077350318,0.844659328460693,0.155340641736984,0.1000000015,1.43270635604858,0.515416145324707,2.7424194813,0.2115355134,9.70426464080811,6.4000000954,-7.0408787727356,0.0289574042,3.0,-0.0176320914179087,24.7702960968018,0.0243018642067909,1.6550323963,16.7451438903809,-0.021194173,-0.0043430664,0.8747089505,21.295726776123,1.0,-2.81157636642456,29.0842742919922,0.0,0.2041241527,0.2717505991,134.687622070312,-1.13999998569489,0.0,6.1204638481,1.29960000514984,1.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,1.15476655960083,0.0,1.46000003814697,0.0,0.5,0.0,238.665679931641,1.74000000953674,0.0,0.0,0.0995760635,36.5765151977539,0.0,19.4255065918,0.0,92.359619140625,-0.0248940159,146.306060791016,20.6555995941162,0.198054999113083,-53.9464454650879,3.0,2.1035673618,0.0,0.386983245611191,0.613016784191132,0.0,0.336342394351959,0.13284270465374,1.1338933706,0.0,4.83842754364014,4.0,-25.1118030548096,-0.0497880317,0.0,-0.105217486619949,34.9182357788086,0.0202728249132633,0.6428571343,29.950231552124,0.0248940159,0.0,0.0,5.21282815933228,1.0,-5.99332571029663,10.5471715927124,0.0,0.0,0.0,22.0430717468262,1.51180005073547,0.0,1.0,2.28553915023804,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,8.38677310943604,,2.55999994277954,0.1131608337,0.244077041745186,8.774230957,399.018188476562,2.8659999370575,5.3737792969,0.0907999649643898,0.1435440928,6.75734233856201,0.2210763246,17.0799636841,1.4385147095,329.768280029297,-0.0643381029,109.099067687988,27.3493003845215,0.156769096851349,220.669204711914,4.0329217911,5.5839648247,2.0964193344,0.751407623291016,0.248592361807823,0.63428092,3.36401176452637,0.901211023330688,4.4292564392,2.8317923546,19.1100425720215,1.6752136946,-15.2424850463867,0.0064515267,7.0,-0.0347314178943634,47.8800201416016,0.0435440056025982,3.3592669964,34.3525276184082,-0.0632338077,0.0647164136,2.4791576862,19.9045181274414,0.909200012683868,-6.68942880630493,37.5154800415039,39.8491401672363,1.2137979269,0.9837570786,144.724517822266,-0.180899992585182,0.7227113247,3.9654064178,0.0327248089015484,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,6.12455940246582,52.0400009155,2.00999999046326,0.0240562614,0.377007991075516,5.8538007736,295.797607421875,0.84799998998642,1.5,0.11351166665554,0.0551652946,7.77266120910645,0.0518340394,9.7199764252,0.5267806053,247.115097045898,-0.0140979458,86.5583419799805,13.9462995529175,0.154730126261711,160.556747436523,2.7222223282,2.8153841496,0.4285612106,0.740589678287506,0.259410351514816,0.3238959312,3.27918362617493,0.594027161598206,2.1160254478,0.4751008153,18.3549499511719,1.7041419744,-13.4368238449097,-0.0040301164,8.0,-0.0402693822979927,28.8822174072266,0.0550087243318558,1.3032940626,31.7917747497559,-0.022219846,0.0129714888,0.6589564681,9.61207008361816,0.886488318443298,-4.48351097106934,21.1879291534424,37.8758277893066,0.7600796819,0.1175569668,82.4557418823242,-0.857800006866455,0.2041241527,1.6509636641,0.735820829868317,0.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,8.68237590789795,51.3800010681,1.46000003814697,0.0433229357,0.222961068153381,0.0,431.3984375,0.834999978542328,0.0,0.108909450471401,0.4771089852,3.07959389686584,0.0699819252,37.344833374,0.8982876539,317.822631835938,-0.3970719278,166.301483154297,55.7243003845215,0.242115512490273,151.52116394043,5.7777776718,6.0619764328,1.3547744751,0.656489968299866,0.343510001897812,0.37856552,2.32965803146362,0.891722083091736,4.2489075661,1.6178482771,17.9341926574707,3.2727272511,-32.3889541625977,0.3448421955,5.0,-0.0669021755456924,80.5105590820312,0.0370446182787418,2.8819394112,50.3231468200684,-0.1142477989,-0.2872263193,2.1648476124,30.232105255127,0.89109057188034,-15.6802749633789,34.115894317627,52.7256927490234,0.9469234347,0.7581077218,153.865600585938,0.0841000005602837,0.1742308587,6.7755832672,0.0070728100836277,0.5
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,10.1730365753174,58.5600013733,2.33999991416931,0.027777778,0.267105460166931,8.8730344772,390.711090087891,2.03099989891052,1.7717279196,0.21271163225174,0.417779088,6.1007022857666,0.0252291188,18.6833953857,0.4336098135,347.970825195312,-0.1731133908,148.303588867188,35.461498260498,0.143079861998558,199.667221069336,7.3499999046,5.3227481842,0.5418201089,0.701166152954102,0.298833847045898,0.4061176777,3.18104553222656,1.02971172332764,3.5587120056,0.4500092864,20.4988136291504,5.7777776718,-27.7975902557373,0.0050495435,10.0,-0.0560125410556793,73.5992813110352,0.0413054004311562,1.9298840761,48.2964057922363,-0.118505463,0.0634967238,1.281486392,22.1185188293457,0.78728836774826,-13.7952327728271,35.9614791870117,105.563339233398,1.1051716805,0.3572430909,172.689010620117,-0.86080002784729,0.1178511307,4.9518818855,0.740976631641388,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,4.15131044387817,0.0,1.78999996185303,0.0,0.456997215747833,1.0,352.719177246094,1.24100005626678,2.0,0.0,0.0495115519,32.5118865966797,0.0,12.7127532959,0.2834733427,240.033096313477,-0.0277536027,112.686080932617,24.7569999694824,0.188508883118629,127.347007751465,2.25,2.0088903904,0.0,0.680521786212921,0.319478183984756,0.25,11.8033447265625,0.251203119754791,1.3579986095,0.0,11.7694492340088,4.0,-15.4302158355713,0.0062561417,2.0,-0.0437464639544487,39.7465400695801,0.0333677604794502,0.6843652129,27.1996650695801,-0.0032583147,0.0,0.0,8.07244873046875,1.0,-5.44253301620483,13.8875513076782,0.0,0.4082483053,0.0,84.6642761230469,1.90980005264282,0.0,0.0,3.64733600616455,0.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,2.20437622070312,0.0,1.46000003814697,0.0,0.5,0.0,295.61181640625,1.98599994182587,0.0,0.0,0.0173531659,42.8932113647461,0.0,19.4255065918,0.0,113.215148925781,-0.0043382915,182.396682739258,20.1837997436523,0.5,-69.1815338134766,3.0,1.3838933706,0.0,0.382985860109329,0.617014169692993,0.0,12.956844329834,0.0504512675106525,0.5669466853,0.0,7.45699548721313,4.0,-12.0136861801147,-0.0086765829,2.0,-0.0406400747597218,53.9186172485352,0.0252256337553263,0.3214285672,19.470682144165,0.0043382915,0.0,0.0,0.839999973773956,1.0,-3.55138778686523,7.88000011444092,0.0,0.0,0.0,33.4677352905273,0.971199989318848,0.0,1.0,0.94322943687439,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,1.48160898685455,0.0,1.46000003814697,0.0,0.5,0.0,285.96533203125,2.41599988937378,0.0,0.0,0.0663592517,44.6537132263184,0.0,90.5161819458,0.0,109.916374206543,-0.0165898129,176.048965454102,26.6226005554199,0.168603703379631,-66.1325836181641,3.0,3.2774603367,0.0,0.38436958193779,0.615630447864532,0.0,0.535538256168365,0.109022557735443,1.9639610052,0.0,5.18107891082764,4.0,-24.9672584533691,-0.0331796259,0.0,-0.0873086899518967,50.3438987731934,0.0181178562343121,1.9285714626,30.1483364105225,0.0165898129,0.0,0.0,6.95282793045044,1.0,-7.1397705078125,12.2871723175049,0.0,0.0,0.0,31.4322738647461,1.80079996585846,0.0,1.0,3.24288058280945,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,9.90675067901611,26.0200004578,2.67000007629395,0.0598527938,0.366758733987808,11.708480835,409.002838134766,5.20699977874756,0.0,0.0830037444829941,0.026977282,13.5780344009399,0.045963902,13.3599882126,0.496011287,297.800415039062,-0.0086592399,148.224136352539,4.22209978103638,0.150490432977676,149.576263427734,4.4814815521,4.2707257271,0.5801875591,0.667677164077759,0.332322835922241,0.2628917098,4.54096937179565,0.550591170787811,2.9880337715,0.6114196181,22.2112216949463,2.4793388844,-17.1306076049805,-0.0044722264,13.0,-0.0384073182940483,66.1116027832031,0.0497982054948807,2.0178060532,39.3418273925781,-0.0003433708,-1.36024173116311e-05,1.3061726093,11.3652772903442,0.916996240615845,-7.64067125320435,29.554723739624,37.0217056274414,0.6220084429,0.3868945241,132.826293945312,-0.749899983406067,0.190371424,12.7816572189,0.562350034713745,0.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,4.1442813873291,0.0,2.33999991416931,0.0680413842,0.208656489849091,3.9654064178,363.428375244141,3.60500001907349,0.5,0.0,0.0048855315,4.51463222503662,0.0392837115,8.0,0.3319272995,268.296203613281,-7.03271653037518e-05,95.1321716308594,37.0376014709473,0.116024285554886,173.164031982422,3.1111111641,3.2079081535,0.3430130482,0.738236784934998,0.26176318526268,0.1666666716,2.36649250984192,0.362147718667984,2.2802388668,0.2445310801,11.4032955169678,1.7999999523,-7.45321655273438,-0.0029471782,2.0,-0.020508075132966,34.57373046875,0.0313770100474358,1.6429563761,18.8565120697021,-0.0003822881,0.0008123345,1.0310971737,13.118483543396,1.0,-2.70871043205261,22.0815162658691,0.0,0.2041241527,0.1571348459,97.5064544677734,1.44280004501343,0.0721687824,7.7323160172,2.08167195320129,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,2.07540893554688,32.6699981689,1.35000002384186,0.0,0.565301597118378,0.0,272.357940673828,-0.275000005960464,0.0,0.0,0.0653609186,4.87830543518066,0.0,6.4944453239,0.0816496611,214.516906738281,-0.0410269462,57.8410415649414,20.050500869751,0.138189539313316,156.675872802734,2.25,1.2770013809,0.0,0.787628591060638,0.212371408939362,0.200000003,4.20953845977783,0.235514432191849,0.9288632274,0.0,7.62015199661255,4.0,-7.85531616210938,0.0393256061,3.0,-0.0288418829441071,15.7534675598145,0.0279784444719553,0.1632993221,15.4754686355591,-0.0309791192,0.0,0.0,8.17724227905273,1.0,-2.1394579410553,10.5227575302124,0.0,0.4082483053,0.0,58.4253883361816,0.0908000022172928,0.0,0.0,0.0082446401938796,1.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,6.91223478317261,45.6100006104,2.00999999046326,0.0,0.259790331125259,2.7870895863,505.115905761719,3.44000005722046,5.9023036957,0.0519744642078876,0.270436883,6.45892000198364,0.0,37.6877174377,1.7302749157,341.620300292969,-0.1766641438,191.188049316406,70.0038986206055,0.25451523065567,150.432250976562,7.3024692535,6.5957565308,2.7196581364,0.641169190406799,0.358830809593201,0.934191823,0.720374405384064,0.659946382045746,5.335609436,2.0870745182,12.9732103347778,5.5844874382,-26.4361534118652,0.1027361304,3.0,-0.0496166311204433,101.866584777832,0.0243487376719713,3.4648509026,39.4093627929688,-0.0442922786,-0.0499658473,2.5023469925,24.6425189971924,0.948025524616241,-14.0854034423828,38.0974807739258,27.6924266815186,1.3021551371,0.5361799598,182.018127441406,1.72119998931885,0.0,0.5,2.96252942085266,0.0
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%2C2-3H3,12.8782014846802,43.3699989319,3.54999995231628,0.3683053851,0.189779549837112,22.7578048706,544.725402832031,3.98399996757507,4.0487537384,0.127012863755226,0.3961802423,0.643160045146942,0.7739140391,27.3234062195,4.6588969231,483.432006835938,-0.1985491514,140.546752929688,93.5656967163086,0.166522175073624,342.88525390625,6.5578513145,9.8070793152,8.0572500229,0.774757146835327,0.225242853164673,1.7034430504,0.345635235309601,1.20710372924805,8.8634243011,11.0749111176,20.6388454437256,2.7493491173,-27.0758800506592,0.021181263,4.0,-0.0433923080563545,87.6981887817383,0.0330761969089508,7.9707856178,47.7147254943848,-0.0051821042,-0.0095218774,6.8586144447,34.4417953491211,0.872987151145935,-16.8947734832764,59.7962036132812,79.2533340454102,2.5687665939,3.9402935505,301.651306152344,1.32949995994568,1.0348502398,12.3649597168,1.76757025718689,0.0
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,8.84175205230713,0.0,2.55999994277954,0.055555556,0.151251628994942,17.8274536133,628.099487304688,6.5149998664856,0.0,0.0,0.1340580285,11.160816192627,0.0907718539,48.8510131836,1.4030553102,212.135025024414,-0.0641468614,415.964447021484,30.6431007385254,0.206479996442795,-203.829406738281,6.4378700256,6.6605210304,1.8387912512,0.337741136550903,0.662258863449097,0.9285597205,0.428572148084641,0.291193127632141,5.4714612961,2.1008994579,14.0769929885864,3.75,-38.1848411560059,0.0122740483,14.0,-0.0607942566275597,261.267059326172,0.0224120449274778,3.3366930485,52.261833190918,-0.0043210615,0.0037789731,2.3064072132,10.4256563186646,1.0,-23.9838771820068,38.6943435668945,0.0,1.3551280499,0.807513833,133.241897583008,2.74130010604858,0.2628917098,8.6919021606,7.51472568511963,0.0
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,8.71142196655273,145.5700073242,1.35000002384186,0.0902296081,0.233011990785599,3.7115125656,385.300445556641,1.28699994087219,1.3412307501,0.181334882974625,0.4916373193,4.99684524536133,0.1060342491,27.6655807495,0.7904580832,213.067794799805,-0.26598382,257.576965332031,26.1991996765137,0.157428368926048,-44.5091781616211,5.7600002289,5.200466156,1.0103363991,0.452714681625366,0.547285318374634,0.5083031058,1.21792387962341,0.676399528980255,3.8997702599,0.8845915198,18.5095481872559,3.4844443798,-35.332576751709,-0.0205042381,16.0,-0.075072705745697,121.227249145508,0.0393280684947968,2.486014843,53.8421249389648,0.1509319991,-0.1542109102,1.7636898756,15.0844488143921,0.818665146827698,-16.6290912628174,29.2555503845215,85.3443069458008,1.4457057714,0.5707299709,100.279235839844,0.318199992179871,0.4640416205,1.0,0.101251237094402,0.5047172308
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,5.26784420013428,29.4599990845,2.00999999046326,0.027777778,0.436047166585922,5.6568541527,252.711486816406,1.38900005817413,0.6324555278,0.237375855445862,0.2467731088,16.1311473846436,0.0237628296,10.5489377975,,210.195068359375,-0.1157087982,121.175872802734,9.8803997039795,0.263501137495041,89.0191879272461,3.239669323,2.657346487,,0.634319543838501,0.365680456161499,0.1425769776,5.71843004226685,0.524270713329315,1.6980253458,,15.8971214294434,2.0,-22.1812858581543,0.0014695158,8.0,-0.0669379383325577,40.1541633605957,0.0479737967252731,1.0724231005,38.0784072875977,-0.0087585878,-0.0671387538,0.5822209716,10.6616563796997,0.762624144554138,-7.35023355484009,19.2583446502686,78.6594619750977,0.4927992821,0.1172384024,69.6525344848633,-0.512099981307983,0.1422588974,3.3019273281,0.262246400117874,0.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,11.5951452255249,52.0400009155,2.67000007629395,0.055555556,0.275504916906357,14.311630249,431.894348144531,3.69099998474121,0.0,0.0874915048480034,0.053954564,5.44468784332275,0.0713587254,15.7199764252,0.612238884,312.358032226562,-0.0173184779,160.946441650391,13.0452003479004,0.113046564161777,151.411575317383,5.3650794029,4.9271912575,0.6620768309,0.659951567649841,0.340048432350159,0.4281523526,3.45363473892212,0.724479794502258,3.6599400043,0.7659552097,24.4982795715332,3.5,-17.7006416320801,-0.0089444323,7.0,-0.0373980030417442,76.1766662597656,0.0517600849270821,2.3676867485,42.1989212036133,-0.0006859861,-9.46119689615443e-06,1.5066792965,13.9848976135254,0.912508487701416,-8.37779331207275,34.4151000976562,41.4101181030273,0.9855985641,0.4934504032,147.840438842773,-1.04359996318817,0.2845177948,11.8767204285,1.08910095691681,0.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,19.9430313110352,44.4799995422,2.89000010490417,0.0518340394,0.248343825340271,15.9827899933,571.617004394531,4.19600009918213,2.1593980789,0.095374345779419,0.3738457859,7.05840492248535,0.0656057596,20.9089260101,0.7520235777,486.894348144531,-0.1946027875,144.988037109375,29.1723003387451,0.0884008780121803,341.906311035156,7.6952662468,5.9835047722,0.8509014249,0.770545840263367,0.229454159736633,0.4027503729,2.71438455581665,1.08171665668488,4.1078805923,0.8585968018,31.5613040924072,4.5,-23.492603302002,-0.0024765409,17.0,-0.0371787585318089,91.6153869628906,0.0499480701982975,2.8286776543,55.0539054870605,-0.0096817408,-0.0485791899,1.7627820969,21.756519317627,0.904625654220581,-14.8445615768433,42.1994819641113,60.2653694152832,1.0302567482,0.594694674,307.659942626953,-0.385699987411499,0.286596477,10.7442169189,0.148764491081238,0.0
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,16.4150295257568,116.4199981689,2.77999997138977,0.0709505454,0.135113060474396,17.8811626434,401.970336914062,4.59299993515015,2.3000464439,0.369065910577774,0.7555111647,2.71274590492249,0.1321789026,40.7195549011,1.7903276682,333.371856689453,-0.3224759102,303.731658935547,52.5177993774414,0.11162219196558,29.6402072906494,9.8712816238,8.9453105927,2.4050757885,0.523261666297913,0.476738303899765,0.9627984166,0.547617316246033,1.38957190513611,6.931825161,3.1195316315,25.7650871276855,5.3890304565,-65.4966049194336,0.045283433,13.0,-0.102803699672222,193.508514404297,0.0404409728944302,4.770172596,91.2616882324219,-0.0741009042,-0.1309249103,3.3633015156,25.2497253417969,0.630934119224548,-41.7281150817871,55.2942733764648,235.133193969727,2.2756328583,1.2015548944,212.392395019531,-0.159899994730949,0.4226050675,7.5063047409,0.0255680102854967,0.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.74253368377686,0.0,1.57000005245209,0.0,0.449470728635788,1.0,328.556701660156,2.03699994087219,1.0,0.0,0.0941488594,31.5396366119385,0.0,20.4255065918,0.5248906612,183.0625,-0.0215894692,145.494186401367,25.2399997711182,0.199925646185875,37.5683097839355,2.25,2.4420359135,0.0,0.557171702384949,0.442828267812729,0.4629100561,2.70986580848694,0.212401285767555,1.988722086,0.0,8.34721660614014,4.0,-23.841625213623,-0.0465281717,0.0,-0.0725647211074829,47.8030891418457,0.0254057105630636,0.9878007174,32.1888427734375,0.0210432112,0.0,0.0,7.39924192428589,1.0,-7.83332538604736,13.64075756073,0.0,0.4082483053,0.0,60.146411895752,1.50109994411469,0.0,0.0,2.25330114364624,0.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,7.14116525650024,52.0400009155,2.33999991416931,0.0481125228,0.329637408256531,11.1063156128,322.357421875,1.76800000667572,0.0,0.103015743196011,0.0539553091,5.99022006988525,0.0796118155,12.7199764252,0.6812855601,247.320938110352,-0.0169400014,112.05818939209,8.44419956207275,0.135505944490433,135.262741088867,3.3950617313,3.8153841496,0.8977918625,0.688189506530762,0.311810523271561,0.3110042214,3.96591639518738,0.630356431007385,2.7896006107,1.0014599562,19.8708419799805,1.5625,-15.0980014801025,-0.0052241795,12.0,-0.0420113503932953,40.2713737487793,0.0552921406924725,1.9895296097,34.9688415527344,0.0038925735,-0.0217534751,1.3585823774,9.61207008361816,0.896984279155731,-5.42590665817261,26.4679298400879,37.0217056274414,0.7435700297,0.3868945241,88.8819808959961,-1.49979996681213,0.310875237,6.1204638481,2.24940013885498,0.0
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InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,9.21562004089355,38.0499992371,2.11999988555908,0.032075014,0.303148508071899,4.4455447197,350.311401367188,2.89800000190735,0.0,0.108127221465111,0.0258235149,8.00882911682129,0.0226804614,10.7199764252,0.2194160968,283.766052246094,-0.0078796139,109.015754699707,17.7481002807617,0.15732116997242,174.750305175781,4.760330677,3.4064655304,0.2557428479,0.722452163696289,0.277547866106033,0.1178511307,4.76796531677246,0.645755112171173,2.1897227764,0.2184461802,23.4624423980713,3.1111111641,-15.2586622238159,-0.0044126692,6.0,-0.0388476811349392,42.8194046020508,0.0597340352833271,1.4008374214,38.7211036682129,-0.0005765891,-4.08057312597521e-05,0.8611835837,11.7984838485718,0.891872763633728,-5.99332475662231,24.28151512146,42.4704055786133,0.2041241527,0.1971415281,111.458145141602,-0.748700022697449,0.0721687824,9.5630741119,0.560551702976227,0.0
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,8.77494049072266,,2.67000007629395,0.1042438,0.233708947896957,12.4115562439,427.809661865234,4.21500015258789,1.2778861523,0.106927633285522,0.341715008,3.51424407958984,0.0601851866,18.9089260101,0.8641021848,374.53564453125,-0.2051134855,104.495704650879,35.7549018859863,0.198366895318031,270.039947509766,6.8052930832,6.1883406639,1.3325759172,0.781860411167145,0.218139603734016,0.3455220163,0.486592978239059,1.06531143188477,4.4679131508,1.6337816715,18.3180923461914,3.4844443798,-17.3742809295654,0.0770789832,6.0,-0.0362696088850498,50.0567169189453,0.0382398627698421,3.364607811,35.6923713684082,-0.1271023601,0.1576241702,2.483287096,24.3049335479736,0.893072366714478,-8.32282447814941,40.0130653381348,51.2216873168945,0.6801466942,0.8450252414,179.414306640625,-1.45669996738434,0.1178511307,11.1207771301,2.12197494506836,0.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.60465478897095,26.2999992371,1.78999996185303,0.0,0.441959112882614,1.4142135382,301.394683837891,0.955999970436096,0.8164966106,0.168088242411613,0.2728767395,4.51855134963989,0.0,8.5489377975,0.0680413842,260.920257568359,-0.1839736402,101.371383666992,26.3542995452881,0.403482526540756,159.548889160156,4.1666665077,2.1009535789,0.0580769517,0.720193982124329,0.279806017875671,0.0481125228,3.32451319694519,0.509300947189331,0.9561724663,0.0240562614,12.7098007202148,3.8399999142,-18.3966083526611,0.0750105679,5.0,-0.0507784485816956,36.7260055541992,0.035081684589386,0.4532631338,31.106409072876,-0.0217447989,-0.0059406422,0.2011844665,11.6196556091309,0.831911742687225,-6.6649374961853,15.7383441925049,60.8969688415527,0.2886751294,0.0,94.5292358398438,0.862399995326996,0.0,0.3333333433,0.743733763694763,0.0
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,8.19378757476807,131.0099945068,1.78999996185303,0.0486111119,0.311814188957214,11.0896501541,395.637847900391,0.88400000333786,0.0,0.137497961521149,0.647244513,10.887020111084,0.0764097944,39.4328269958,1.5949801207,240.421432495117,-0.2514533103,218.288024902344,33.6077995300293,0.210690677165985,22.1334209442139,7.05078125,6.8938264847,2.0756583214,0.524125754833221,0.475874245166779,0.922211051,4.43275213241577,0.483418703079224,5.3782477379,2.1419529915,17.8626956939697,4.487534523,-28.9550838470459,-0.0184305366,14.0,-0.0631229281425476,100.13077545166,0.0389411970973015,3.54459095,46.8177795410156,-0.0321527757,0.148192361,2.4266154766,21.7952766418457,0.862502038478851,-13.2819709777832,39.7447242736816,63.0716133117676,2.5597856045,0.8483849168,110.283584594727,-0.994899988174438,0.2268608361,4.5048079491,0.989826023578644,0.0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,11.6764297485352,105.1999969482,1.89999997615814,0.1068347171,0.209673345088959,9.2865495682,368.740478515625,1.28799998760223,0.0,0.161421418190002,0.1417096108,4.57596397399902,0.1181559488,21.5677051544,0.7051630616,291.672698974609,-0.1047030836,148.048141479492,20.5997009277344,0.0993306338787079,143.624557495117,4.6799998283,4.95408535,0.8839700222,0.663313329219818,0.336686670780182,0.3810387254,2.02380275726318,0.956795334815979,3.6623475552,0.8564038873,26.5541877746582,2.5343999863,-25.289966583252,0.0471391343,14.0,-0.0575136877596378,65.099853515625,0.0603887401521206,2.6076178551,51.8441543579102,-0.0029969953,-0.0026216437,1.7576434612,16.2648983001709,0.838578581809998,-11.1205253601074,32.4751014709473,70.9803619384766,0.8261325955,0.5913150907,128.25456237793,-1.17519998550415,0.3591167629,4.2514147758,1.38109505176544,0.0
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.9907557964325,62.6500015259,1.46000003814697,0.0,0.671462893486023,0.0,266.225433349609,0.742999970912933,1.0,0.124041020870209,0.0396737494,25.3135547637939,0.0,10.4877414703,0.0,177.298889160156,-0.0134777948,126.62565612793,20.3145999908447,0.421717315912247,50.6732368469238,1.3333333731,1.4208203554,0.0,0.583364844322205,0.416635185480118,0.3354102075,14.8335084915161,0.25926399230957,1.2562305927,0.0,13.130744934082,,-19.4979705810547,-0.0063590808,2.0,-0.0641539841890335,38.4846458435059,0.0432039648294449,0.0,32.6287155151367,0.0,0.0,0.0,7.74603509902954,0.875958979129791,-5.92591190338135,10.853964805603,37.6991119384766,0.5773502588,0.0,53.8854827880859,0.555599987506866,0.0,0.0,0.30869135260582,0.0
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InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,2.58599638938904,20.3099994659,1.46000003814697,0.0,0.448252946138382,0.0,255.80778503418,0.247999995946884,1.0,0.162258252501488,0.2379752547,18.4081897735596,0.0,14.8472108841,0.5518530607,162.901260375977,-0.2133124322,142.452728271484,24.9722995758057,0.578370928764343,20.4485454559326,2.2222223282,1.8891048431,0.0,0.533483326435089,0.466516643762589,0.3271166384,4.00157690048218,0.301949977874756,1.470715642,0.0,8.46884727478027,3.0,-15.6716413497925,0.1587990969,3.0,-0.0513228662312031,43.4985046386719,0.0277345236390829,0.689666748,24.1404895782471,-0.0644742921,0.0,0.0,9.9172420501709,0.837741732597351,-4.78539800643921,13.3627576828003,49.5462036132812,0.6666666865,0.0,49.7425498962402,0.573800027370453,0.0,0.0,0.329246431589127,0.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,4.66922950744629,26.2999992371,2.11999988555908,0.0,0.343967795372009,2.7016000748,333.564117431641,2.18600010871887,2.4494898319,0.139222130179405,0.2730573416,3.86934590339661,0.0,11.5489377975,0.2798115015,283.309173583984,-0.176942572,104.205574035645,39.9681015014648,0.289350479841232,179.103607177734,5.7600002289,3.4299223423,0.2828205824,0.731092631816864,0.268907368183136,0.4671738446,1.08286213874817,0.661989212036133,2.5696587563,0.1719580144,12.049165725708,7.0,-18.2658348083496,0.0732554719,3.0,-0.0471358448266983,40.3811988830566,0.0310934372246265,0.937087059,30.3150005340576,-0.0329196528,-0.0005575922,0.5441307425,18.178897857666,0.860777854919434,-7.07828092575073,25.0191020965576,53.950626373291,0.6969234347,0.09209764,109.786491394043,1.23570001125336,0.0,1.3103706837,1.52695453166962,0.0
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,17.8627338409424,98.0899963379,2.45000004768372,0.0349754691,0.169479683041573,13.5117368698,551.241333007812,3.54399991035461,2.968952179,0.146036371588707,0.4227586687,3.66338086128235,0.0529701822,26.7633590698,0.9427195787,466.491302490234,-0.1317131817,179.017837524414,42.0768013000488,0.102789171040058,287.473449707031,10.0957336426,7.7926411629,1.2375278473,0.722671866416931,0.277328133583069,0.4481571317,0.693541646003723,1.53314447402954,5.345287323,1.3553347588,27.6723155975342,5.7856674194,-33.7892150878906,-0.0402049311,10.0,-0.0523450560867786,115.557655334473,0.0428689755499363,3.5316588879,61.4615287780762,-0.1137847677,0.1249441803,2.3592729568,29.9773826599121,0.853963613510132,-21.8112449645996,52.3026161193848,94.2678146362305,1.1687397957,0.8412688375,301.124389648438,-1.89499998092651,0.2383667678,8.0955257416,3.59102511405945,0.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,8.36287498474121,24.0599994659,2.55999994277954,0.0641500279,0.226301282644272,7.1629304886,413.209442138672,5.67000007629395,0.0,0.040815707296133,0.053954564,1.99287176132202,0.032075014,14.7199764252,0.2757834196,274.017700195312,0.000488764,156.774826049805,6.59999990463257,0.15037402510643,117.242866516113,5.7777776718,4.5713672638,0.3045583665,0.636078119277954,0.363921880722046,0.1666666716,2.14897155761719,0.623896300792694,2.9820508957,0.2800806463,19.4127674102783,3.5918366909,-11.6616907119751,-0.0334424786,14.0,-0.0270703174173832,67.5374298095703,0.0450629182159901,1.8987532854,31.0744590759277,-0.0025246684,0.0062077288,1.1873099804,13.118483543396,0.959184288978577,-5.02376890182495,31.3215160369873,17.583101272583,0.4082483053,0.2640431523,118.044776916504,-0.840799987316132,0.1443375647,12.7378730774,0.706944644451141,0.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,6.73900604248047,88.6200027466,1.67999994754791,0.0,0.283540487289429,2.4068520069,299.136169433594,-1.49500000476837,0.3651483655,0.267595946788788,0.2676209211,7.43699312210083,0.0,18.0366783142,0.2518473268,250.491943359375,-0.1002439186,157.938568115234,40.1720008850098,0.236818790435791,92.5533752441406,5.7600002289,4.3971452713,0.1997028738,0.61330372095108,0.386696308851242,0.1705557555,0.983087360858917,0.714474022388458,3.3241760731,0.2069683671,16.4997615814209,5.5308642387,-32.2879638671875,-0.0597582273,3.0,-0.0790537521243095,64.5069351196289,0.0403979644179344,2.0271401405,48.7877235412598,0.0223692488,-0.0409503616,1.1873887777,16.7896919250488,0.732404053211212,-13.1873893737793,24.8323097229004,109.29434967041,0.5690355897,0.3762702942,102.308555603027,-0.479900002479553,0.0,1.6509636641,0.230304002761841,0.0
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,9.02938556671143,76.2600021362,2.00999999046326,0.1048371494,0.244399026036263,10.1808624268,425.716796875,2.58500003814697,0.0,0.108563013374805,0.4044744968,0.518266439437866,0.1207518205,20.4033718109,0.7242456079,249.228530883789,-0.2083807439,228.333877563477,7.40290021896362,0.193092212080956,20.8946590423584,4.9382715225,4.9222555161,0.9649572968,0.521876394748688,0.478123635053635,0.33573246,1.48775994777679,0.635669529438019,3.4672720432,0.9644317031,18.9072380065918,2.2907230854,-26.0750255584717,-0.0704851002,17.0,-0.0546002462506294,109.043678283691,0.0395911335945129,2.4412147999,44.9822616577148,0.1649997532,-0.0837858394,1.6782720089,14.1244487762451,0.891436994075775,-12.4524526596069,29.7335510253906,51.8456153869629,1.10549891,0.5503808856,119.022178649902,-0.1875,0.6712731719,6.8664355278,0.03515625,0.5773502588
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,4.92261219024658,38.0499992371,1.35000002384186,0.0,0.506360113620758,0.0,249.556335449219,-0.790000021457672,0.0,0.164971619844437,0.0300061777,9.88767528533936,0.0,3.7199761868,0.0,201.376998901367,-0.0123257851,97.4827041625977,14.2807998657227,0.261896342039108,103.894302368164,2.0,0.7886751294,0.0,0.673817873001099,0.326182156801224,0.0,7.03353214263916,0.360924899578094,0.2886751294,0.0,16.4713134765625,0.0,-13.19593334198,-0.0026773037,2.0,-0.0441542752087116,29.1336517333984,0.0551138669252396,0.0,29.6672477722168,0.0,0.0,0.0,5.23924207687378,0.835028409957886,-3.94373273849487,7.96075820922852,49.3033714294434,0.0,0.0,60.1834716796875,-0.913600027561188,0.0,0.0,0.834664940834045,0.0
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,9.72383880615234,0.0,3.88000011444092,0.1180555522,0.0701382607221603,33.9523429871,538.18701171875,11.5659999847412,0.0,0.0,0.0,0.974943101406097,0.2009674311,22.0,1.5309648514,290.528869628906,0.0,247.658126831055,0.0,0.0722237750887871,42.8707313537598,5.8171744347,7.6307682991,2.2973108292,0.539828836917877,0.460171163082123,0.6220084429,0.934676587581635,0.47077339887619,5.8678765297,3.0250797272,18.0677700042725,2.423469305,-11.3249101638794,0.0,22.0,-0.0210427045822144,133.286376953125,0.0335715487599373,4.6085109711,29.3926792144775,0.0,0.0,3.5098285675,15.3048982620239,1.0,-6.09491920471191,48.055103302002,0.0,1.2109977007,1.6382431984,156.358856201172,0.0,0.6710633039,21.8347644806,0.0,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.06933975219727,26.0200004578,2.33999991416931,0.020833334,0.471282511949539,5.6568541527,348.434112548828,2.73499989509583,5.4216117859,0.0481155961751938,0.0269169584,8.30048847198486,0.0745281279,10.3599882126,1.0116273165,287.643859863281,-0.0087634465,78.4027938842773,20.7283992767334,0.19353649020195,209.241073608398,2.9387755394,3.4433755875,0.882540822,0.785812020301819,0.214187979698181,0.5163460374,4.09304094314575,0.503915011882782,2.7930550575,1.174207449,13.8488893508911,1.75,-7.93555593490601,-0.0041723503,7.0,-0.0216790828853846,28.6990814208984,0.0378336720168591,1.8823714256,21.78444480896,-0.0005054249,-1.71348910953384e-05,0.9828523993,13.5516910552979,0.951884388923645,-2.90478372573853,25.6083087921143,17.6125545501709,0.9428090453,0.2059739828,105.291076660156,1.17610001564026,0.2222222239,0.3333333433,1.38321125507355,0.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,4.7295389175415,0.0,1.35000002384186,0.0,0.5,0.0,326.231872558594,1.51900005340576,0.0,0.0,0.1045923531,41.0836524963379,0.0,18.4255065918,0.0,141.455963134766,-0.0697282329,184.775909423828,16.4382991790771,0.500762104988098,-43.3199462890625,2.0,1.603567481,0.0,0.433605581521988,0.56639438867569,0.0,26.646110534668,0.129149556159973,0.9091373086,0.0,14.4974765777588,0.0,-27.5177822113037,0.0174320582,0.0,-0.0843503773212433,60.2797927856445,0.0444391779601574,0.0,42.0152587890625,0.0,0.0,0.0,3.0264139175415,1.0,-8.97717761993408,7.45358610153198,0.0,0.0,0.0,46.1474456787109,1.07290005683899,0.0,0.0,1.15111446380615,0.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.63392686843872,72.2699966431,1.78999996185303,0.0240562614,0.339764535427094,5.8538007736,242.490341186523,0.202000007033348,0.0,0.25995746254921,0.1405766457,12.0564308166504,0.0385360643,10.4944448471,0.3425184786,221.072174072266,-0.0273771007,106.598640441895,11.0087995529175,0.206305131316185,114.473533630371,2.7222223282,2.5389909744,0.3062710166,0.674677670001984,0.325322359800339,0.2441080958,3.38640809059143,0.712462782859802,1.8182531595,0.2981127501,23.2975482940674,1.7041419744,-23.9694747924805,-0.0404568575,9.0,-0.0731510818004608,34.9292640686035,0.0711004734039307,1.051587224,47.2670249938965,-0.0032564974,-0.0288540609,0.572996974,7.42565584182739,0.740042567253113,-7.85409736633301,18.8963432312012,85.1804733276367,0.7600796819,0.0909610167,72.4388961791992,-1.96010005474091,0.2041241527,1.6509636641,3.84199190139771,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.14899873733521,0.0,1.57000005245209,0.0,0.476484477519989,0.0,375.851196289062,2.09899997711182,0.0,0.0,0.0772592276,36.4689674377441,0.0,20.4255065918,0.0,190.529449462891,-0.0332078598,185.321762084961,25.2765998840332,0.231378927826881,5.20768070220947,4.0,2.1980190277,0.0,0.506927847862244,0.493072152137756,0.0,11.5423889160156,0.179694667458534,1.076576829,0.0,11.0389394760132,4.0,-25.7107830047607,0.0113530383,2.0,-0.0684068128466606,69.6534118652344,0.029370503500104,0.5345224738,36.7497215270996,-0.0365978591,0.0198230688,0.3030457497,5.21282815933228,1.0,-9.6634283065796,12.3071718215942,0.0,0.0,0.0,71.610725402832,1.51820003986359,0.0,2.3811016083,2.30493116378784,0.0
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,25.1493167877197,118.2200012207,3.76999998092651,0.341478914,0.13845020532608,22.0230903625,579.127075195312,1.95899999141693,8.1234359741,0.257008612155914,0.5078397989,0.0,0.8152979612,37.646812439,7.3054585457,605.280090332031,-0.1247552857,174.173110961914,124.11319732666,0.0744908526539803,431.106994628906,8.542222023,12.887714386,11.6532392502,0.776544511318207,0.223455503582954,3.4978861809,1.25074863433838,2.20161318778992,12.9267187119,16.2653503418,32.2653312683105,4.0816326141,-47.5203475952148,-0.1051679105,4.0,-0.0609662607312202,135.759796142578,0.0413948260247707,10.4827661514,79.7856826782227,0.0957601815,-0.1800481677,8.2864513397,49.0591087341309,0.742991387844086,-37.0398902893066,81.6708908081055,200.326187133789,5.1146907806,4.7054786682,471.787536621094,-0.759100019931793,1.1477899551,8.2809762955,0.57623279094696,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,3.0843780040741,45.8199996948,1.78999996185303,0.0,0.265893131494522,2.3811016083,372.642547607422,2.0699999332428,0.8164966106,0.0,0.0521444082,10.6012678146362,0.0,10.9089260101,0.2782413065,268.850830078125,-0.001743435,103.791725158691,30.1527004241943,0.208365708589554,165.059097290039,4.8395061493,3.0534455776,0.2979064882,0.721471071243286,0.278528928756714,0.1285548955,0.471803069114685,0.34474989771843,1.7143731117,0.1584416628,8.27704238891602,3.555555582,-11.5870695114136,-0.0074406834,5.0,-0.031094329431653,38.6772117614746,0.0222117472440004,1.0364955664,19.8641128540039,-0.0075646467,-0.0080539472,0.5835972428,13.2812767028809,1.0,-4.31783533096313,20.5987224578857,0.0,0.5,0.0,100.185256958008,-0.499000012874603,0.0,1.6509636641,0.249000996351242,0.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,1.97201800346375,21.9400005341,1.57000005245209,0.0,1.0,0.0,187.167282104492,-0.386000007390976,0.0,0.0916250795125961,0.0693461299,18.8790092468262,0.0,3.3599879742,0.0,187.167282104492,-0.0346730649,18.8790092468262,12.7243995666504,0.389146417379379,168.288284301758,0.2222222239,1.2071068287,0.0,0.908374905586243,0.0916250795125961,0.0,12.6203775405884,0.284841388463974,0.75,0.0,9.57075214385986,0.0,-5.91993761062622,0.0,0.0,-0.0287311039865017,3.88994979858398,0.0464495196938515,0.0,15.4906892776489,0.0,0.0,0.0,6.12603521347046,0.908374905586243,-1.21978116035461,7.95396518707275,18.8790092468262,0.0,0.0,38.5651245117188,-0.397199988365173,0.0,1.0,0.157767847180367,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.83366459608078,0.0,1.24000000953674,0.0,0.25,0.0,277.40576171875,2.57599997520447,0.0,0.0,0.2091847062,14.4848365783691,0.0,36.8510131836,1.9438172579,36.6341133117676,-0.0697282329,240.771667480469,30.7637996673584,0.354643374681473,-204.137542724609,2.2222223282,2.9519479275,0.0,0.132059663534164,0.867940366268158,0.8571428657,0.0,0.0745290517807007,2.9964728355,0.0,3.00521731376648,3.0,-33.9704093933105,-0.1045923531,0.0,-0.122457474470139,66.7914505004883,0.0108332904055715,1.7142857313,36.9756278991699,0.0697282329,0.0,0.0,3.86641407012939,1.0,-9.42358779907227,13.5735864639282,0.0,0.6666666865,0.0,10.1625137329102,2.39919996261597,0.0,0.0,5.75616073608398,0.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,6.30937623977661,37.2999992371,1.57000005245209,0.0,0.552758157253265,0.0,149.931564331055,-0.0439999997615814,0.0,0.462076425552368,0.2033148706,19.5986957550049,0.0,6.5489382744,0.0,194.396881103516,-0.0672179237,84.3259201049805,18.0569000244141,0.325980395078659,110.070960998535,4.0,1.1605677605,0.0,0.697455942630768,0.30254402756691,0.0,14.4948225021362,0.464650571346283,0.4776040614,0.0,22.6367416381836,4.0,-27.6178340911865,0.0020105517,5.0,-0.0990870967507362,23.5035552978516,0.0812159702181816,0.1646337211,50.2545738220215,-0.0898998231,0.0534497611,0.0351364203,5.33082818984985,0.537923574447632,-7.69771957397461,9.55117225646973,128.791229248047,0.0,0.0,54.1828422546387,-0.468600004911423,0.0,2.3811016083,0.219585955142975,0.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,6.55475950241089,26.0200004578,2.45000004768372,0.0518340394,0.431352555751801,10.6178750992,353.571441650391,3.8529999256134,0.0,0.0532341524958611,0.0269771013,8.57545757293701,0.0737416819,11.3599882126,0.4821223915,229.22346496582,-0.0086602159,144.228363037109,4.22209978103638,0.177004963159561,84.9951019287109,3.1640625,3.6040592194,0.6091167331,0.613796591758728,0.38620337843895,0.2628917098,5.31753730773926,0.430339843034744,2.6065881252,0.6797126532,17.5518207550049,1.6000000238,-12.3179559707642,-0.0044759088,11.0,-0.0329840555787086,53.8623428344727,0.0469988882541656,1.7735219002,29.8697776794434,-0.0003328242,-1.93123942153761e-05,1.2077989578,9.17886257171631,0.946765840053558,-4.60016298294067,24.7011375427246,19.8803901672363,0.6220084429,0.3637463748,85.6039199829102,-0.749899983406067,0.2821175456,8.7809743881,0.562350034713745,0.0
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,13.4599552154541,23.5499992371,3.0,0.055555556,0.229445099830627,15.6241292953,593.80908203125,3.60899996757507,3.770336628,0.0737340375781059,0.3053754568,8.71026992797852,0.0526229776,21.4944458008,1.4483487606,440.276733398438,-0.1490215957,200.801605224609,33.9287986755371,0.153807818889618,239.475128173828,7.3198571205,6.5829267502,1.3370451927,0.686775267124176,0.313224762678146,0.8139824867,0.725557327270508,0.861003875732422,5.2117266655,1.2490018606,20.9958038330078,4.25,-18.3931484222412,-0.0006861303,16.0,-0.0286909528076649,128.729568481445,0.0327507629990578,3.2917823792,39.3889541625977,0.0105936294,-0.0235959888,1.9885611534,26.7821407318115,0.926265954971313,-11.791449546814,46.2578582763672,47.2692947387695,1.5257834196,0.7333233953,282.251892089844,0.171800002455711,0.1924500912,8.6919021606,0.0295152403414249,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,4.40141773223877,26.0200004578,2.11999988555908,0.027777778,0.505981922149658,4.2982797623,297.333465576172,2.08899998664856,1.4142135382,0.0900456011295319,0.0269171391,14.8874959945679,0.043815285,8.3599882126,0.4295583665,223.775054931641,-0.0087624667,102.981376647949,9.72420024871826,0.207780539989471,120.793678283691,2.5199999809,2.6160254478,0.3238959312,0.684837520122528,0.315162509679794,0.227670908,3.35546779632568,0.409056901931763,1.856588006,0.2863722444,13.4700269699097,1.4876033068,-12.7452573776245,-0.0041686366,7.0,-0.0390053726732731,33.6498260498047,0.0412234477698803,1.1884614229,26.2152843475342,-0.0005160104,-1.14558624773053e-05,0.586787641,9.17886257171631,0.90995442867279,-4.16459465026855,19.4211368560791,29.4229793548584,0.4714045227,0.0876305699,73.1199417114258,-0.107900001108646,0.1666666716,3.9654064178,0.0116424104198813,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,1.89256584644318,0.0,1.57000005245209,0.0,0.790209472179413,0.0,305.561584472656,1.39800000190735,0.0,0.0,0.0441656224,60.5071983337402,0.0,10.7127532959,0.0,182.886764526367,-0.0177024417,122.6748046875,15.6061000823975,0.226532354950905,60.2119598388672,2.0,1.5088905096,0.0,0.5985267162323,0.4014732837677,0.0,5.84825658798218,0.131586939096451,0.8017837405,0.0,6.19372940063477,0.0,-15.4290227890015,-0.0043803705,0.0,-0.0504939891397953,37.4847068786621,0.020269988104701,0.0,21.6227512359619,0.0,0.0,0.0,5.88603496551514,1.0,-4.71451663970947,9.03396511077881,0.0,0.0,0.0,55.883171081543,1.09700000286102,0.0,0.0,1.20340895652771,0.0
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,6.57186222076416,52.0400009155,1.67999994754791,0.020833334,0.33808359503746,5.1115446091,328.000152587891,0.927999973297119,0.0,0.142058074474335,0.1524793804,12.3371992111206,0.0713018179,26.145483017,0.8595308661,176.802230834961,-0.0167892557,205.508193969727,19.6753997802734,0.138910114765167,-28.7059764862061,2.9387755394,3.3659441471,1.0796532631,0.462457239627838,0.537542760372162,0.4957206547,2.33238887786865,0.413554430007935,2.712625742,1.0050530434,17.1898593902588,1.75,-33.2001762390137,-0.0469415933,8.0,-0.0868408903479576,78.5679244995117,0.0449630916118622,1.7268021107,50.3900375366211,-0.0537734367,0.023995081,1.1078443527,6.07924222946167,0.857941925525665,-12.6927738189697,21.1207580566406,54.3102836608887,0.9525297284,0.2434206307,67.5933303833008,-0.0111999996006489,0.2222222239,0.5,0.000125439997646026,0.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,10.4580154418945,54.5699996948,2.23000001907349,0.0,0.186916083097458,0.0,579.968322753906,3.35999989509583,0.0,0.0911778658628464,0.5503894091,0.191633686423302,0.0,25.7482891083,0.2906191051,510.5634765625,-0.5793197751,127.590339660645,60.3110008239746,0.299379050731659,382.97314453125,11.1111106873,7.0833392143,0.3820461333,0.800063371658325,0.199936658143997,0.1826655418,0.725660681724548,1.21295893192291,4.42542696,0.367020458,16.3879222869873,9.6790122986,-18.0187969207764,0.5831962228,5.0,-0.0282358229160309,81.4222564697266,0.0256802085787058,2.616538763,34.4067192077637,-0.310027957,-0.0002624315,1.3947879076,43.7025871276855,0.908822119235992,-11.4987640380859,45.9614105224609,58.1855010986328,0.9267767072,0.6076177955,325.818023681641,-1.63800001144409,0.0,8.9930086136,2.68304395675659,0.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,12.4211721420288,75.3499984741,1.78999996185303,0.027777778,0.259614020586014,7.065551281,223.427444458008,0.778999984264374,0.0,0.419085621833801,0.2129335701,7.11995267868042,0.027777778,13.2689142227,0.3645557165,232.80094909668,-0.0989009291,151.812454223633,15.8034000396729,0.230241656303406,80.9885025024414,4.1326532364,3.0377733707,0.3200820386,0.605285584926605,0.394714415073395,0.2123102099,7.19010400772095,0.76399153470993,2.0268404484,0.2609425783,32.2952156066895,2.5,-30.156587600708,0.0092011625,11.0,-0.0784075334668159,58.389102935791,0.0839679911732674,1.2985174656,62.4518013000488,0.0075428179,0.0010084513,0.7090299129,8.3836555480957,0.580914378166199,-11.5986270904541,21.4583435058594,161.185943603516,0.7041241527,0.18419227,89.5383682250977,-1.25569999217987,0.1070380881,3.3019273281,1.57678246498108,0.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,23.1461029052734,,2.33999991416931,0.0766792372,0.135082826018333,16.0254917145,429.661651611328,3.03299999237061,0.0,0.347536772489548,0.6406997442,2.35052037239075,0.0830052197,39.4400520325,1.4667780399,339.486724853516,-0.2639505267,319.035675048828,52.8017997741699,0.121322743594646,20.4510478973389,10.3469390869,8.7340526581,1.6426310539,0.515527963638306,0.484472006559372,0.8651912808,1.52999007701874,1.25053548812866,6.499566555,1.6693114042,35.1485443115234,6.4975008965,-55.0738334655762,0.1126971617,28.0,-0.0836324393749237,210.092132568359,0.0533748641610146,4.3463811874,90.2223739624023,-0.2539770305,-0.004573164,2.7787518501,26.3368988037109,0.652463257312775,-36.2673530578613,52.3251037597656,228.860733032227,2.5123052597,0.9708482027,223.559600830078,-1.54620003700256,0.3281986415,10.9313783646,2.39073443412781,0.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,28.376371383667,166.9600067139,2.23000001907349,0.0661547184,0.11506275087595,18.007276535,580.141479492188,2.6340000629425,3.7484116554,0.225042894482613,0.608032465,3.0769681930542,0.1588294059,47.3967666626,2.410725832,368.567565917969,-0.2086917013,380.043518066406,57.7383995056152,0.120577126741409,-11.4759511947632,8.859375,9.763417244,2.7901551723,0.492335170507431,0.507664799690247,1.5056860447,0.0727304071187973,1.21963548660278,8.007519722,3.3040339947,37.9053611755371,5.4375181198,-63.1652488708496,-0.0205632057,27.0,-0.0843765884637833,284.504791259766,0.0506342500448227,5.2114515305,101.070610046387,-0.1317034215,0.0803435221,3.4562087059,32.0613136291504,0.774957120418549,-47.286205291748,55.9626884460449,168.469604492188,4.3165659904,1.5025846958,275.913757324219,-0.567799985408783,0.4698786438,4.8351197243,0.322396844625473,0.0
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%29,10.7982044219971,53.1599998474,2.33999991416931,0.027777778,0.198432177305222,8.425573349,448.013397216797,2.76900005340576,3.0149540901,0.12869881093502,0.2311882228,8.95703029632568,0.0335307457,17.8544330597,0.5996466279,385.902313232422,-0.1028474942,128.286590576172,39.6456985473633,0.16689071059227,257.61572265625,7.3499999046,5.4259738922,0.6502333283,0.75050687789917,0.249493107199669,0.5408906341,0.251927405595779,1.03964626789093,3.9286391735,0.6662093997,21.0004634857178,5.2644629478,-20.005859375,-0.0044179363,9.0,-0.0389076061546803,65.9635391235352,0.0408419221639633,2.1051831245,41.0063209533691,3.39187172357924e-05,0.0038584413,1.3099439144,22.3889331817627,0.871301174163818,-10.2867908477783,37.8910675048828,66.1754989624023,1.0147414207,0.4364317656,198.426681518555,-1.30949997901917,0.1070380881,4.8835935593,1.71479022502899,0.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,11.353141784668,,1.01999998092651,0.1204514205,0.206955119967461,0.8164966106,434.586059570312,1.46399998664856,1.2205431461,0.200754940509796,0.716129005,4.09032964706421,0.1595598906,43.851524353,4.8462891579,371.586456298828,-0.5586584806,172.159240722656,70.3099975585938,0.162674844264984,199.427230834961,6.0743803978,9.2839727402,4.7343115807,0.68338280916214,0.31661719083786,2.5260882378,1.18688976764679,1.17218160629272,10.0856027603,2.8894333839,20.8795051574707,3.7692308426,-32.2363204956055,0.4047955275,4.0,-0.0592856518924236,93.6108474731445,0.0383993946015835,8.2466373444,53.1158256530762,-0.3779635727,0.273106426,4.2821469307,30.8576908111572,0.799245059490204,-17.5283603668213,36.96630859375,109.159637451172,1.533269763,2.4073855877,202.048538208008,2.28909993171692,0.3003491759,0.0,5.2399787902832,1.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.92675495147705,20.2299995422,1.46000003814697,0.0,0.736854016780853,0.0,210.855850219727,0.603999972343445,0.0,0.245875999331474,0.126469031,26.7765617370605,0.0,48.0325584412,0.0,166.28776550293,-0.033628732,113.315902709961,20.5881004333496,0.392007440328598,52.971866607666,3.0,2.204957962,0.0,0.59472668170929,0.405273288488388,0.0,12.7044916152954,0.318271487951279,1.2055872679,0.0,14.044002532959,4.0,-25.1698341369629,-0.0576647855,0.0,-0.0900196805596352,31.6835441589355,0.0502282492816448,0.4391550422,39.2138366699219,0.0280589983,0.0,0.0,6.75603485107422,0.754123985767365,-7.03757810592651,10.7059650421143,68.7478332519531,0.0,0.0,46.4946708679199,0.451700001955032,0.0,1.0,0.204032883048058,0.0
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%29,10.3177127838135,124.2200012207,1.35000002384186,0.080912903,0.211434304714203,5.893476963,313.363372802734,0.880999982357025,0.0,0.283801198005676,0.6324819922,7.41837596893311,0.059100531,22.312297821,0.5114649534,207.749069213867,-0.3319265544,229.787796020508,32.3368988037109,0.209901332855225,-22.0387306213379,5.7600002289,4.4228935242,0.5493186712,0.474815011024475,0.525184988975525,0.340259999,0.752526998519897,0.778894007205963,3.0459358692,0.3856537044,23.581356048584,3.4844443798,-40.9969787597656,-0.0476022139,16.0,-0.0936994850635529,100.540634155273,0.0538956969976425,1.8535978794,64.5783309936523,0.1193567738,0.0525446124,1.1315923929,13.9892416000366,0.716198801994324,-17.9376888275146,26.490758895874,124.173492431641,1.3951681852,0.2380365431,90.8978805541992,-1.28090000152588,0.5235411525,2.1025788784,1.64070475101471,1.3374806643
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.82923984527588,97.8600006104,1.57000005245209,0.0240562614,0.317841172218323,5.8538007736,301.718414306641,1.48099994659424,0.0,0.114527620375156,0.1319249123,6.19711112976074,0.0385360643,13.6289024353,0.4368264973,180.064697265625,0.0107608661,160.678192138672,11.3299999237061,0.152903541922569,19.3865146636963,3.5999999046,2.9041392803,0.444501698,0.528447449207306,0.471552580595016,0.2813759148,0.855932593345642,0.502741396427155,2.0753629208,0.4445921779,17.1074447631836,2.2145328522,-23.6442832946777,-0.0291825421,11.0,-0.0693903937935829,54.7499504089355,0.0502063147723675,1.2511894703,40.7517280578613,-0.0662395582,-0.0283876061,0.7188132405,7.58844900131226,0.885472357273102,-8.05662155151367,20.1315517425537,39.024471282959,0.9937934875,0.1206131428,61.3557662963867,-1.54639995098114,0.1753664762,1.6509636641,2.391352891922,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,1.85060954093933,12.529999733,1.57000005245209,0.0,1.0,0.0,153.595962524414,-0.189999997615814,0.0,0.221104368567467,0.1817328781,43.6011428833008,0.0,3.7744691372,0.0,153.595962524414,-0.090866439,43.6011428833008,11.0434999465942,0.187773495912552,109.994827270508,0.2222222239,1.0773502588,0.0,0.778895616531372,0.221104368567467,0.0,2.78726530075073,0.292839676141739,0.612372458,0.0,9.38456726074219,0.0,-16.3926258087158,0.0,0.0,-0.0831281170248985,8.59801864624023,0.0475897826254368,0.0,25.777193069458,0.0,0.0,0.0,6.28882789611816,0.778895616531372,-3.23257827758789,6.98917198181152,43.6011428833008,0.0,0.0,30.2886810302734,-0.130899995565414,0.0,1.0,0.0171348098665476,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,11.1057443618774,54.5699996948,1.57000005245209,0.020833334,0.17981643974781,8.0413274765,515.068054199219,3.46000003814697,1.7160350084,0.101782992482185,0.7140019536,0.768145203590393,0.0812850073,58.5993041992,1.7250111103,263.176177978516,-0.5983507037,310.257720947266,53.5253982543945,0.287738502025604,-47.08154296875,7.135802269,6.6654834747,1.8840751648,0.458947718143463,0.541052281856537,0.8047501445,2.38822174072266,0.731132626533508,5.0154929161,2.4161987305,19.3670883178711,4.2314047813,-45.0457191467285,0.5267935991,13.0,-0.0785543397068977,177.912292480469,0.0337738804519176,3.594119072,64.4128112792969,-0.2754371464,-0.1129927412,2.0956516266,25.7048625946045,0.898217022418976,-25.8307437896729,39.1591377258301,58.3658180236816,1.9366328716,0.7208890915,150.914138793945,2.65429997444153,0.1987416744,0.908560276,7.0453085899353,0.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.85403561592102,0.0,1.12999999523163,0.0,0.225695297122002,0.0,331.749176025391,3.22900009155273,0.0,0.0423932075500488,0.249357909,15.7917985916138,0.0,45.5637664795,3.7876391411,38.7774314880371,-0.0902454033,307.658264160156,36.3208999633789,0.500237584114075,-268.880828857422,1.8518518209,3.2988226414,0.9543953538,0.111932553350925,0.888067424297333,2.2135465145,0.283172369003296,0.0687871426343918,4.307513237,0.0,5.35174560546875,2.6666667461,-37.9359588623047,-0.121731475,0.0,-0.109503611922264,106.583801269531,0.0154480198398232,2.2269225121,43.2877044677734,0.0872979239,0.0,0.0,3.19320702552795,0.95760679244995,-13.142370223999,15.0867929458618,14.6865205764771,1.6547005177,0.0,13.4338865280151,2.88779997825623,0.0,0.0,8.33938884735107,0.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,23.5677680969238,230.1199951172,3.44000005722046,0.4515095651,0.0916309207677841,9.420794487,400.7080078125,-3.10199999809265,8.0621738434,0.490028262138367,1.0968369246,3.4341607093811,1.115883708,51.2936286926,6.4015660286,399.789154052734,-0.1300044507,385.956390380859,95.6095962524414,0.0510170608758926,13.83278465271,8.8696594238,13.2279529572,11.7946004868,0.508802354335785,0.491197675466537,2.3895523548,0.399525076150894,2.17482972145081,12.1824855804,18.5774345398,29.9941482543945,2.8487946987,-112.149726867676,0.1795409322,15.0,-0.142730340361595,303.263519287109,0.0381728522479534,10.8157520294,142.14387512207,-0.3249531388,-0.6986212134,9.5861053467,27.8825531005859,0.509971737861633,-88.1211471557617,77.0934448242188,385.037536621094,4.6073379517,6.3285627365,314.132568359375,-4.31319999694824,2.1354687214,0.0833333358,18.6036949157715,0.0
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,7.77290296554565,32.5900001526,2.33999991416931,0.0240562614,0.296468198299408,7.493496418,417.710174560547,3.50300002098083,2.4584710598,0.132625803351402,0.2367572039,10.1992378234863,0.0665826052,32.5599632263,1.1156122684,227.797409057617,-0.1088409573,253.782730102539,41.2397994995117,0.188881888985634,-25.9853229522705,5.5576558113,5.32543993,1.3951318264,0.473020762205124,0.526979207992554,1.2085113525,3.80239319801331,0.549611568450928,4.6697597504,1.3230719566,16.1404151916504,4.4236111641,-37.424690246582,0.0486592688,9.0,-0.077712282538414,122.216720581055,0.0335155315697193,2.295825243,53.5651054382324,-0.0425889827,-0.1255564243,1.5705538988,14.1852769851685,0.867374181747437,-18.0229873657227,34.716724395752,63.8699531555176,2.1868259907,0.4258011878,109.702705383301,2.76600003242493,0.1753664762,1.793893218,7.65075588226318,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,6.52923631668091,56.1100006104,2.00999999046326,0.027777778,0.300135612487793,6.294690609,251.112762451172,3.09400010108948,1.0400419235,0.295676231384277,0.1471593231,10.7271394729614,0.0416666679,12.4944448471,0.3582926393,221.937515258789,-0.126805082,134.592788696289,16.4796009063721,0.197282612323761,87.3447265625,4.1326532364,3.2949740887,0.3475255072,0.622492730617523,0.377507299184799,0.3059017062,4.30755949020386,0.696607828140259,2.3396322727,0.3604716659,18.3132705688477,3.2653062344,-25.5601253509521,0.0732813403,10.0,-0.0716913118958473,47.9864082336426,0.0513652563095093,1.3143061399,43.8733940124512,-0.0109485649,-0.0083691468,0.7736130357,11.5920696258545,0.704323768615723,-9.11295890808105,23.7499294281006,105.417541503906,0.9010475874,0.1885235012,79.1274490356445,0.567499995231628,0.1422588974,3.3019273281,0.322056263685226,0.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,6.77494525909424,66.2399978638,1.46000003814697,0.0166666675,0.32166463136673,2.1491398811,121.946090698242,-0.462000012397766,0.0,0.579526722431183,0.2865642607,12.2752628326416,0.0149071198,10.2689142227,0.110381417,171.502548217773,-0.2261563689,118.51847076416,5.12919998168945,0.249284565448761,52.9840812683105,2.5199999809,1.9982413054,0.1081206873,0.591345250606537,0.408654749393463,0.1024563834,2.24214386940002,0.633430004119873,1.2148395777,0.0786290467,23.3601856231689,1.7999999523,-34.4202919006348,0.1973440051,8.0,-0.11868204921484,34.3728485107422,0.0805465281009674,0.6281621456,57.7804756164551,-0.1742031127,0.0597333461,0.3391928375,7.01282787322998,0.420473277568817,-9.9826078414917,13.5111722946167,168.074935913086,0.5773502588,0.0372678004,49.7393455505371,-0.92059999704361,0.1666666716,1.0,0.847504377365112,0.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.46424770355225,52.8199996948,2.00999999046326,0.027777778,0.338392823934555,6.294690609,216.001388549805,1.66600000858307,1.1447142363,0.378191769123077,0.2235676944,11.8053779602051,0.0248451997,12.9089260101,,219.467437744141,-0.105715856,127.908767700195,16.4654006958008,0.205735564231873,91.5586776733398,4.1326532364,3.2157943249,,0.631786048412323,0.368213951587677,0.2490711957,4.41020202636719,0.67286890745163,2.1754148006,,18.6087818145752,3.2653062344,-30.2590579986572,0.0160901062,10.0,-0.0871074572205544,44.4324607849121,0.053569532930851,1.1406121254,48.8678398132324,-0.0116178514,-0.0537859574,0.71400249,11.158863067627,0.621808230876923,-10.5112771987915,22.7851371765137,131.37483215332,0.9010475874,0.1418081075,76.2377700805664,-0.532000005245209,0.1422588974,3.3019273281,0.28302401304245,0.0
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,11.8160066604614,,2.00999999046326,0.1439237446,0.147143453359604,7.1298236847,488.503997802734,0.335999995470047,4.5388302803,0.11344937980175,0.5664985776,2.60647749900818,0.2030784041,31.3055934906,1.9007242918,365.523132324219,-0.2686536014,185.49333190918,52.4035987854004,0.144197314977646,180.029800415039,6.6299357414,7.3973479271,2.9624893665,0.663361549377441,0.336638450622559,1.0895985365,0.0869777724146843,1.28200435638428,6.0118775368,3.5044686794,21.4440174102783,3.8548483849,-28.8668537139893,-0.2392495722,10.0,-0.0523883663117886,102.20987701416,0.0389172025024891,4.0782475471,50.3108711242676,0.5455164909,-0.2871163189,3.0261034966,32.8249320983887,0.886550605297089,-15.9061107635498,44.9570655822754,62.5124740600586,2.762601614,0.9829623103,201.409255981445,-1.09599995613098,0.6105856895,5.6958847046,1.20121598243713,0.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,3.96707606315613,26.0200004578,2.00999999046326,0.0240562614,0.490968286991119,5.8538007736,310.197296142578,1.97399997711182,1.5,0.0997508764266968,0.0683549047,16.8750648498535,0.06522239,17.0727424622,0.6267125607,186.936737060547,-0.0174933951,157.631546020508,15.3397998809814,0.201653018593788,29.3052024841309,2.7222223282,3.0936558247,0.555269897,0.542524516582489,0.457475483417511,0.4166531265,3.31004548072815,0.333901762962341,2.4373457432,0.6904243231,11.5131778717041,1.7041419744,-21.6757392883301,-0.0052165464,7.0,-0.062906950712204,54.314826965332,0.0334133431315422,1.4763813019,33.1889190673828,-0.0269837249,0.0157671459,0.7918787003,8.50565624237061,0.900249123573303,-7.46877193450928,20.9343433380127,34.3709869384766,0.7600796819,0.1577220112,64.412467956543,0.636399984359741,0.2041241527,1.6509636641,0.405004948377609,0.0
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%2C1-5H3,19.6106739044189,29.5400009155,5.19999980926514,0.3994259834,0.121911883354187,38.9654388428,808.687316894531,14.4919996261597,8.4540691376,0.0351139977574348,0.461766392,0.0624944157898426,0.8932417631,61.3344345093,7.0930957794,632.970153808594,-0.2420563251,205.14680480957,156.428894042969,0.104098469018936,427.823394775391,15.4799995422,19.0037002563,12.0242528915,0.755228936672211,0.244771078228951,3.0366821289,0.294638067483902,1.93075370788574,16.6085777283,16.3666038513,23.3984909057617,7.84765625,-30.761381149292,-0.0677409396,7.0,-0.0367029681801796,171.93701171875,0.0279179308563471,13.2548694611,54.1598739624023,0.1480753869,-0.0207443889,10.9536046982,66.9135894775391,0.964886009693146,-25.7816352844238,113.044410705566,29.4296379089355,3.6937131882,6.1842889786,530.503051757812,3.50699996948242,1.0658260584,0.0,12.2990493774414,0.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,8.07493686676025,74.5999984741,1.35000002384186,0.5418382883,0.162827834486961,0.0,285.860321044922,1.2849999666214,0.0,0.431288868188858,0.657990098,5.04985809326172,1.8992398977,68.3743972778,8.7282886505,78.5398483276367,-0.1216643006,424.106079101562,71.7750015258789,0.13060587644577,-345.566223144531,4.0138888359,6.9951758385,14.6585521698,0.156252831220627,0.843747138977051,2.5643444061,1.49919319152832,0.317840754985809,7.5333585739,22.8885707855,16.0648612976074,1.3697978258,-82.456283569336,0.1140365601,3.0,-0.164044469594955,213.175186157227,0.031960591673851,7.7267332077,98.5211486816406,-0.171507895,-0.7196542621,5.5373601913,8.80882835388184,0.56871110200882,-41.4463157653809,34.7951736450195,216.785598754883,3.0198004246,2.0023932457,39.4777336120605,2.4423999786377,2.0444324017,0.0,5.96531772613525,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,7.9871621131897,68.0100021362,1.67999994754791,0.0248451997,0.258414387702942,4.2982797623,252.091644287109,-0.570999979972839,0.0,0.27831095457077,0.2098602802,8.54420375823975,0.0124225998,11.8544330597,0.2603007555,226.226150512695,-0.0888102502,123.081687927246,12.7256002426147,0.230724766850471,103.144470214844,4.0,2.7532138824,0.2503047884,0.647641241550446,0.352358788251877,0.1343643665,1.94460344314575,0.685615122318268,1.7093504667,0.1808721125,22.8656826019287,2.2857143879,-26.8371887207031,0.0089321025,10.0,-0.076829619705677,42.9933967590332,0.0654599741101265,1.0736036301,49.7028732299805,0.015196519,-0.111980997,0.5866221786,8.61044883728027,0.72168904542923,-9.37444019317627,19.3295516967773,97.2162017822266,0.402368933,0.0854465589,79.0225677490234,-1.230299949646,0.0589255653,3.3019273281,1.51363813877106,0.0
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%2C1-2H3,15.3759756088257,70.5,2.55999994277954,0.0481125228,0.222817689180374,15.008058548,465.909301757812,1.81200003623962,2.7623987198,0.150786727666855,0.4088894129,3.45834922790527,0.0714758933,20.268913269,0.9453594089,390.621246337891,-0.2018861622,158.015167236328,23.0757999420166,0.0797325149178505,232.606079101562,6.4378700256,5.5281629562,1.1078392267,0.711985647678375,0.288014352321625,0.4511844516,1.4445903301239,1.10889935493469,3.9134588242,1.1734724045,28.0258026123047,3.3217992783,-29.344259262085,-0.0849936381,16.0,-0.0534858033061028,86.69287109375,0.0510826520621777,2.8002884388,57.370059967041,0.122728847,-0.0299397744,1.7814141512,20.0033111572266,0.849213242530823,-16.099328994751,39.1126861572266,82.7270965576172,1.1380711794,0.6345768571,214.309036254883,-1.60339999198914,0.310875237,5.4696316719,2.57089161872864,0.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,13.1048564910889,,2.11999988555908,0.0737416819,0.212946712970734,7.8975791931,426.545715332031,3.03500008583069,0.0,0.129474118351936,0.2248499244,4.50315141677856,0.0778678805,17.7999401093,0.6273564696,339.204071044922,-0.0559251755,150.782180786133,26.8635005950928,0.127654105424881,188.421890258789,6.0743803978,5.3096327782,0.6959481239,0.692272663116455,0.307727366685867,0.3645582497,4.84875679016113,1.01958978176117,3.8057162762,0.7114151716,26.7453556060791,3.7692308426,-24.8646678924561,-0.0752060935,8.0,-0.0507456436753273,73.8811950683594,0.0545838922262192,2.5232520103,51.6100234985352,-0.0189881194,0.0362180881,1.6063696146,17.7181053161621,0.870525896549225,-12.1833457946777,34.8618965148926,63.4405364990234,0.8951681852,0.4202288389,166.205337524414,-1.50999999046326,0.2563640773,6.932975769,2.28010010719299,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,7.18824863433838,44.6199989319,2.00999999046326,0.032075014,0.357497870922089,3.5814652443,328.843475341797,3.51999998092651,1.0,0.146575376391411,0.1237308532,11.8712015151978,0.016037507,12.4944448471,0.1834928393,253.14469909668,-0.0400614627,132.177520751953,17.2007999420166,0.225571036338806,120.967170715332,4.7928996086,3.3315041065,0.1700003743,0.656968832015991,0.343031138181686,0.1833333373,5.24957847595215,0.638274431228638,2.1368458271,0.16634655,18.6551628112793,3.7869822979,-18.8926563262939,-0.0399862044,10.0,-0.0490307994186878,50.9309349060059,0.048414446413517,1.120593667,37.5478172302246,0.0223885495,-0.0010851456,0.6581398845,11.5920696258545,0.853424608707428,-7.27975988388062,23.7499294281006,56.4787521362305,0.612372458,0.1323712617,97.5422744750977,-0.49210000038147,0.0721687824,6.0836434364,0.24216240644455,0.0
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,132.6799926758,1.46000003814697,0.1071086675,,6.4318737984,,1.51699995994568,0.0,,0.50411731,,0.1145073324,26.3055934906,0.638012588,,-0.3263860941,,22.1271991729736,,,5.5576558113,4.9530596733,0.8312321901,,,0.3359222114,,,3.4914362431,0.7104145288,,3.0297265053,,0.0941291824,16.0,,,,2.4330687523,,0.0156517234,-0.0442486554,1.6945409775,13.5580348968506,,,26.821964263916,,1.0374574661,0.5273506641,,0.239399999380112,0.4748546481,1.6881181002,0.0573123581707478,0.3380616903
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,6.50916147232056,20.2299995422,1.67999994754791,0.020833334,0.46854367852211,5.1115446091,321.574554443359,2.12100005149841,0.0,0.17668391764164,0.2241223902,13.4903717041016,0.0801852867,33.9127311707,0.8540169597,129.75373840332,-0.0252691582,260.830841064453,19.4113998413086,0.286295801401138,-131.077117919922,2.9387755394,3.5791475773,1.2671574354,0.332203924655914,0.667796075344086,0.5722107887,11.5142116546631,0.252900004386902,2.9688777924,1.1767220497,16.6651782989502,1.75,-37.3630523681641,-0.0815110579,7.0,-0.09565931558609,101.876510620117,0.0426672697067261,1.776114583,54.0282325744629,-0.0452231467,0.004262703,1.3515622616,4.53962087631226,0.823316097259521,-14.593433380127,19.9023780822754,69.0100173950195,0.9525297284,0.3067304492,50.6798095703125,1.77260005474091,0.2222222239,0.5,3.14211082458496,0.0
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,5.11476469039917,9.2299995422,1.57000005245209,0.0,0.524487435817719,0.0,372.786987304688,1.54999995231628,0.0,0.0330921523272991,0.2819338441,6.69168949127197,0.0,23.1999759674,0.0,225.241027832031,-0.1136453152,160.304473876953,31.6991004943848,0.100713536143303,64.9365539550781,6.0,3.1809177399,0.0,0.584213852882385,0.415786147117615,0.0,0.171034470200539,0.420152008533478,1.7462658882,0.0,13.2663059234619,6.0,-30.0411376953125,-0.1398490369,0.0,-0.0779185220599174,61.8046722412109,0.0344091802835464,0.7515851855,43.3074417114258,0.1649724245,-0.0253576152,0.4293889105,11.5016555786133,0.966907858848572,-11.5822257995605,17.5363445281982,12.7585315704346,0.0,0.1312226653,86.8406677246094,1.38090002536774,0.0,2.9416828156,1.90688478946686,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,1.62891972064972,0.0,1.46000003814697,0.015625,0.16666667163372,0.0,377.992340087891,3.37199997901917,0.0,0.0,0.2987281978,9.48900604248047,0.1063025072,58.2765197754,2.7789914608,34.3104782104492,0.0,343.681854248047,33.6935997009277,0.16666667163372,-309.371368408203,3.3950617313,4.9016804695,3.6597836018,0.0907703042030334,0.909229695796967,0.8504200578,0.843872129917145,0.0684045404195786,4.1516804695,4.7816472054,4.30939912796021,1.5625,-43.1664695739746,-0.1493640989,6.0,-0.114199325442314,129.909103393555,0.0114007573574781,4.0044116974,47.4758682250977,-0.0746820495,0.0,2.0022058487,2.51999998092651,1.0,-16.3165950775146,23.6399993896484,0.0,1.1547005177,0.4536764324,12.9690980911255,4.4657998085022,0.2222222239,0.0,19.9433689117432,0.0
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,15.1343927383423,37.2999992371,3.44000005722046,0.3671990931,0.274389863014221,21.3989067078,569.094970703125,2.48000001907349,2.3095743656,0.124358877539635,0.2147401422,3.50862622261047,0.7564172149,23.5489387512,4.5125222206,480.701538085938,-0.0558813326,169.216537475586,85.42919921875,0.154402643442154,311.485015869141,5.25,8.9100418091,7.4428167343,0.739634037017822,0.260365962982178,1.6306135654,3.06046986579895,1.01564967632294,8.259188652,9.957736969,23.2866153717041,2.1111111641,-27.1150398254395,-0.0598264448,2.0,-0.0417207032442093,109.97688293457,0.0358300767838955,7.5923266411,50.4016571044922,0.0035097629,0.0169827361,6.3040704727,29.3813819885254,0.875641107559204,-17.6225547790527,54.1406173706055,80.8230819702148,2.3372950554,3.6243703365,312.416625976562,1.00919997692108,1.0686223507,12.3649597168,1.01848459243774,0.0
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.90446519851685,53.3100013733,1.46000003814697,0.0,0.34726619720459,0.5,176.597045898438,0.949999988079071,0.3333333433,0.411777257919312,0.2312358469,12.5401992797852,0.0,7.9089260101,0.0263523143,177.820693969727,-0.199081853,122.400680541992,19.2166004180908,0.298696279525757,55.4200096130371,3.2000000477,1.3216814995,0.0186339002,0.592298567295074,0.407701432704926,0.0456435457,3.21260952949524,0.55532968044281,0.5896703601,0.0,19.6670379638672,5.3333334923,-28.6005458831787,0.1094695851,6.0,-0.095264859497547,36.7472991943359,0.0655084550380707,0.1949635297,48.2675857543945,-0.019332381,-0.006673276,0.0789344683,7.38203477859497,0.588222742080688,-8.5864953994751,11.317964553833,123.624328613281,0.4082483053,0.0,53.385570526123,0.655700027942657,0.0,0.0,0.429942488670349,0.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,18.716215133667,114.5400009155,2.33999991416931,0.0535190441,0.168481737375259,11.498506546,572.018859863281,2.47300004959106,3.8293874264,0.135964557528496,0.5296489596,6.40075731277466,0.1415390074,40.8293952942,1.623672843,439.136993408203,-0.3038492501,222.894683837891,72.8536987304688,0.0937473028898239,216.242309570312,10.2222223282,9.2300662994,2.1541945934,0.663317203521729,0.336682796478271,0.8918866515,0.271678596735001,1.55054092407227,7.0930356979,2.4307594299,28.2708740234375,6.6824455261,-41.0164794921875,0.0705132261,9.0,-0.0619554631412029,147.563339233398,0.042703203856945,4.8997769356,69.287353515625,-0.0825105086,-0.0013790773,3.4309780598,31.8037605285645,0.864035427570343,-27.1542091369629,54.5802383422852,90.0128402709961,1.5804176331,1.4200509787,290.722595214844,1.45200002193451,0.3484617174,4.022046566,2.10830402374268,0.0
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,3.7380542755127,0.0,2.11999988555908,0.032075014,0.339970588684082,3.9654064178,355.229949951172,3.88299989700317,0.0,0.0,0.0439471155,23.7761974334717,0.0226804614,15.7127532959,0.269713372,173.336715698242,-0.0180984568,181.89323425293,10.3277997970581,0.149595350027084,-8.55652046203613,3.1111111641,3.0660207272,0.2721544802,0.487956374883652,0.512043654918671,0.1178511307,0.45163893699646,0.241595938801765,1.8864904642,0.1798089296,10.5229139328003,1.7999999523,-18.4879741668701,-0.0032659653,6.0,-0.0520450882613659,64.6139297485352,0.0296228229999542,1.3057347536,29.0108890533447,-0.0005885971,-2.02400333364494e-05,0.7452718019,8.07244873046875,1.0,-6.56748247146606,19.1675510406494,0.0,0.2041241527,0.1344480067,61.5743980407715,0.755900025367737,0.0721687824,7.7323160172,0.571384787559509,0.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,8.78554439544678,18.4599990845,2.45000004768372,0.0240562614,0.331758260726929,7.678194046,427.735290527344,3.00300002098083,2.6279861927,0.0644100531935692,0.3511786461,5.1964545249939,0.0366521999,14.5489377975,0.4924968481,359.806213378906,-0.1927754879,97.376235961914,29.5333995819092,0.101118057966232,262.429992675781,5.671875,4.1328287125,0.6248027086,0.787007927894592,0.212992057204247,0.2357022613,0.59148496389389,0.820781826972961,2.6821348667,0.6036575437,19.2167148590088,3.0,-14.813853263855,-0.0614895411,8.0,-0.0324024967849255,44.5187034606934,0.0420329198241234,1.8279913664,34.0305671691895,0.1639606059,-0.1229652986,1.1742707491,19.1368980407715,0.935589969158173,-6.77263355255127,30.2991027832031,29.4471454620361,0.5374574661,0.3494204283,164.497085571289,0.925100028514862,0.1443375647,4.5565538406,0.855809986591339,0.0
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,18.8519649505615,,2.00999999046326,0.1301808357,0.190218016505241,8.3648319244,343.020263671875,1.87100005149841,0.0,0.332877039909363,0.3364857137,3.01737666130066,0.1196339056,20.4033718109,0.9378801584,328.391571044922,-0.1458069384,185.786911010742,33.0758018493652,0.114248722791672,142.60466003418,6.25,5.6510128975,1.2507936954,0.638672351837158,0.361327677965164,0.4990136623,5.02197504043579,1.22484743595123,4.2612514496,1.2652019262,36.6642456054688,3.7288942337,-36.7389183044434,0.012647599,6.0,-0.0714516788721085,95.5276260375977,0.0713064596056938,2.9462292194,73.4031600952148,-0.0039970861,-0.118935205,2.0693922043,18.3141040802002,0.667122960090637,-18.89035987854,35.0678939819336,171.158218383789,1.15082407,0.6388834119,168.851867675781,-0.820900022983551,0.3349314928,8.1850233078,0.673876821994781,1.0
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,5.6415228843689,62.6800003052,1.67999994754791,0.1843327582,0.194431900978088,6.9992852211,439.509033203125,2.76999998092651,0.0,0.144037470221519,0.5088177323,4.73984336853027,0.2785022259,56.8876953125,5.9447293282,196.746826171875,-0.1943318993,316.720794677734,77.7978973388672,0.188113421201706,-119.973968505859,5.1747918129,7.6244430542,5.0751318932,0.383172810077667,0.616827189922333,2.8094694614,0.0,0.549083709716797,8.202413559,5.517742157,10.9871053695679,2.6592798233,-46.600154876709,-0.0395347066,5.0,-0.09075578302145,162.625869750977,0.0213978551328182,6.1664509773,57.5872611999512,-0.0138863428,0.0056502461,3.4483149052,17.6948623657227,0.85596251487732,-23.9276695251465,37.9251365661621,73.9585723876953,2.1323003769,1.7059005499,101.023124694824,2.72370004653931,0.6155961156,3.9654064178,7.41854190826416,0.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,7.32335996627808,29.2600002289,1.89999997615814,0.0,0.310662299394608,0.0,354.646209716797,-0.155000001192093,0.0,0.100945830345154,0.0608960129,9.68959617614746,0.0,8.7199764252,0.1490712017,280.364501953125,-0.037072815,114.101402282715,37.9009017944336,0.159336507320404,166.263092041016,5.1428570747,2.5236475468,0.1484424025,0.710744559764862,0.289255410432816,0.1290994436,3.34860730171204,0.612580537796021,1.5312538147,0.0608580634,18.5652542114258,5.0,-17.3295764923096,0.0070353495,2.0,-0.043931744992733,45.0091133117676,0.0470642820000648,0.7272163033,35.8948287963867,3.09154274873435e-05,-0.0005032996,0.4061809778,13.118483543396,0.899054169654846,-6.83592653274536,20.7615165710449,39.8196868896484,0.2886751294,0.0372678004,110.594230651855,0.85589998960495,0.0,2.9416828156,0.732564806938171,0.0
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,27.5159912109375,93.0599975586,3.66000008583069,0.0561312772,0.132708176970482,19.7639865875,666.491638183594,6.42700004577637,3.506162405,0.201690569519997,0.7037921548,0.767213761806488,0.0477074943,36.646812439,2.9168968201,593.087341308594,-0.3496847153,241.791519165039,69.9046020507812,0.101643837988377,351.295806884766,13.1852550507,10.9468851089,2.6352498531,0.710387289524078,0.289612710475922,2.2879698277,0.882251024246216,1.84892523288727,9.3060932159,1.9720089436,32.958065032959,9.2915630341,-41.7640838623047,0.0219018422,14.0,-0.0500241219997406,201.866638183594,0.0394764617085457,5.6122579575,74.7221450805664,0.0031739902,-0.0514618568,3.1822786331,42.9170379638672,0.798309445381165,-34.8679504394531,73.2429656982422,168.387191772461,3.3518440723,1.0389406681,495.156066894531,0.612600028514862,0.194434315,20.2350521088,0.375278770923615,0.0
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,5.55130577087402,,2.00999999046326,0.0456435457,0.320646792650223,3.9415400028,309.854248046875,0.172000005841255,1.3731781244,0.159954681992531,0.3761655688,4.10011386871338,0.0684653223,12.9089260101,0.5662486553,300.451080322266,-0.267198205,68.4030990600586,42.0176010131836,0.294728338718414,232.047988891602,4.1326532364,3.6966426373,0.6735853553,0.81455248594284,0.185447528958321,0.3673355281,1.9464498758316,0.801089465618134,2.7474024296,0.678319931,15.0501356124878,2.5,-15.3681287765503,0.1221239418,5.0,-0.0416645109653473,25.230770111084,0.0408024005591869,1.7894027233,30.4182643890381,-0.1260840148,0.1863273531,1.1725466251,19.0656909942627,0.84004533290863,-5.66859865188599,25.4523086547852,58.9999542236328,0.6910440326,0.3123920858,110.822639465332,0.134100005030632,0.1314458549,3.5327756405,0.0179828107357025,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,7.74559688568115,26.0200004578,2.67000007629395,0.0598527938,0.363657981157303,11.3998241425,378.399078369141,4.99599981307983,0.0,0.0389713235199451,0.026916787,5.58022880554199,0.045963902,13.3599882126,0.5322293043,272.259887695312,-0.008764267,121.483917236328,4.22209978103638,0.149490654468536,150.775955200195,4.4814815521,4.2767090797,0.7070689797,0.69146454334259,0.30853545665741,0.238835454,4.45127487182617,0.574106395244598,2.953275919,0.7501542568,19.671667098999,2.2684309483,-10.6698932647705,-0.0041761165,13.0,-0.0270985681563616,47.8335380554199,0.0499605797231197,2.045583725,30.3415603637695,-0.000494946,-2.3050282834447e-05,1.3776113987,11.3652772903442,0.961028695106506,-4.20120429992676,29.554723739624,15.3447170257568,0.5384516716,0.3591167629,107.200637817383,-0.749899983406067,0.190371424,12.4071960449,0.562350034713745,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,2.70038390159607,0.0,1.78999996185303,0.0,0.491586685180664,1.0,347.410003662109,1.71300005912781,2.0,0.0,0.0280767232,35.2691802978516,0.0,12.7127532959,0.3273268342,219.780166625977,-0.0164020527,127.629852294922,24.7329006195068,0.290856301784515,92.1503067016602,2.25,1.9433288574,0.0,0.632624745368958,0.367375284433365,0.2886751294,7.43165969848633,0.178851336240768,1.4046771526,0.0,7.77290153503418,4.0,-12.4260654449463,0.0094709741,2.0,-0.0357677228748798,44.3398895263672,0.0223738569766283,0.6546536684,20.1989669799805,-0.0071072821,0.0,0.0,8.07244873046875,1.0,-4.31693935394287,13.8875513076782,0.0,0.4082483053,0.0,76.3538284301758,1.8507000207901,0.0,0.0,3.42509055137634,0.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,3.43951773643494,65.3399963379,1.24000000953674,0.0500000007,0.276108384132385,0.0,350.877807617188,-0.512000024318695,0.0,0.0,0.1307218373,1.84597837924957,0.0447213612,12.9888906479,0.3644923568,241.100814819336,-0.0536257513,109.776992797852,36.1629981994629,0.079826757311821,131.323822021484,4.0,3.0300593376,0.3419611454,0.687136113643646,0.312863886356354,0.200000003,1.96371567249298,0.398862779140472,2.0706255436,0.2870937586,9.80260848999023,2.2857143879,-14.598105430603,0.0126407528,3.0,-0.0416045263409615,38.518310546875,0.0279373861849308,1.4633955956,24.4007129669189,-0.00011433,-0.0702339709,0.848634243,11.9816560745239,1.0,-5.12215089797974,18.3783435821533,0.0,0.4082483053,0.1737423539,84.596923828125,-0.181199997663498,0.1178511307,3.3019273281,0.0328334383666515,2.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,4.39287567138672,26.0200004578,2.23000001907349,0.0240562614,0.487908631563187,5.8538007736,320.355133056641,2.41199994087219,2.9416828156,0.0526084937155247,0.0269171391,8.67953777313232,0.0620014109,9.3599882126,0.5979521871,257.080444335938,-0.0087624714,81.0639572143555,15.226300239563,0.200358912348747,176.016494750977,2.7222223282,3.0267090797,0.5905091763,0.760268211364746,0.239731758832932,0.3943375647,4.74261426925659,0.470933139324188,2.3600423336,0.6210113168,12.9911231994629,1.7041419744,-8.33545780181885,-0.0041686893,7.0,-0.0246505867689848,27.4113235473633,0.0384188592433929,1.4253025055,21.3265819549561,-0.0005160923,-1.11129611468641e-05,0.825623095,11.3652772903442,0.947391510009766,-2.81858849525452,22.5147228240967,17.7892684936523,0.7600796819,0.1656694859,86.9303207397461,0.534099996089935,0.2041241527,1.6509636641,0.285262823104858,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.80040836334229,59.9399986267,1.24000000953674,0.0220970865,0.288775503635406,0.5,203.326599121094,0.347000002861023,0.0,0.249740287661552,0.1436853558,11.3033313751221,0.0,7.4399523735,0.0754441768,192.753173828125,-0.1179573461,78.2551116943359,18.7336006164551,0.196890890598297,114.498062133789,1.6326531172,1.7071068287,0.0662912577,0.711244583129883,0.288755416870117,0.0625,7.81399965286255,0.684279382228851,1.0303300619,0.0,25.0929927825928,0.9795918465,-19.8549423217773,0.0580769815,5.0,-0.0732632279396057,21.2077827453613,0.0925912335515022,0.5669417381,44.9479331970215,-0.0119623141,0.0,0.3093592227,7.21924209594727,0.750259697437286,-5.3808536529541,11.9207582473755,67.6816864013672,0.2886751294,0.0,52.2377052307129,-0.884400010108948,0.0,0.0,0.782163381576538,0.0
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InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,6.82275772094727,9.2299995422,2.45000004768372,0.027777778,0.454656660556793,7.0037865639,393.026672363281,3.65799999237061,1.0920482874,0.0463665388524532,0.1717605144,8.68817901611328,0.0309820846,11.7744693756,0.3507329524,310.505401611328,-0.095722191,101.630577087402,22.2175998687744,0.0980195105075836,208.874816894531,4.7928996086,3.6037895679,0.3745366335,0.753405213356018,0.246594771742821,0.1858925074,0.554864645004272,0.577752649784088,2.3408739567,0.3136068583,16.5546283721924,2.8444445133,-12.0684127807617,0.0008641097,7.0,-0.0292825978249311,41.8856163024902,0.0401678793132305,1.5390939713,28.6230392456055,0.0103439381,0.0008189775,0.9282858968,15.0344839096069,0.953633487224579,-4.97382688522339,26.4035167694092,19.109317779541,0.4082483053,0.2645344138,127.970443725586,0.976899981498718,0.1178511307,6.6787228584,0.95433360338211,0.0
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,43.9349060058594,59.0800018311,4.98000001907349,0.3937831223,0.0929680615663528,50.0928421021,1108.97302246094,12.5939998626709,2.3525831699,0.0663115233182907,0.9093009233,0.0794287472963333,0.713721633,86.6688690186,5.2063560486,739.261535644531,-0.4845473468,448.471862792969,135.104705810547,0.0808625519275665,290.789672851562,19.921875,20.8433570862,8.5211858749,0.622413694858551,0.377586305141449,2.1275525093,0.394167840480804,2.08503556251526,16.2788829803,11.0284891129,36.9905433654785,10.3105802536,-63.5032501220703,-0.1061311439,9.0,-0.0534659139811993,532.6650390625,0.0311438087373972,12.510187149,100.493797302246,0.2593384385,-0.0269848853,10.0823993683,61.6755218505859,0.933688461780548,-75.424934387207,118.720474243164,78.7604141235352,3.386259079,4.988535881,878.045654296875,3.43449997901917,1.0843780041,0.0,11.7957906723022,0.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,7.88653659820557,54.5699996948,1.12999999523163,0.0,0.227560520172119,1.0,365.63720703125,1.20700001716614,0.400000006,0.164761498570442,0.6225307584,2.9875864982605,0.0,35.1737976074,0.504617691,219.672317504883,-0.6069489121,218.091506958008,42.2757987976074,0.363705605268478,1.58080196380615,4.7928996086,3.5707607269,0.3860886395,0.501805543899536,0.498194456100464,0.5538192987,0.7212935090065,0.631716549396515,2.7927076817,0.2723508775,18.0155048370361,4.4444446564,-33.7181205749512,0.5458529592,7.0,-0.0770235359668732,95.4725799560547,0.0411534793674946,1.2112598419,51.7336235046387,-0.2535008788,-0.1537429988,0.5172704458,22.6784496307373,0.835238516330719,-14.7605724334717,22.9055519104004,72.1266250610352,1.3350249529,0.1464582533,96.1645965576172,1.03320002555847,0.0,0.0,1.06750226020813,0.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.55005049705505,0.0,1.24000000953674,0.0,0.333333343267441,0.0,265.778594970703,2.07399988174438,0.0,0.075280174612999,0.1462404579,23.0551013946533,0.0,27.1382598877,0.0,53.6472778320312,-0.1096803471,233.768005371094,21.364200592041,0.712559044361115,-180.120727539062,1.3333333731,1.9639610052,0.0,0.186654224991798,0.813345789909363,0.8416975737,15.4174060821533,0.0672688558697701,2.2269225121,0.0,8.87235546112061,,-28.0827751159668,0.0365601145,0.0,-0.0977080091834068,67.1884994506836,0.0308694634586573,0.0,36.9551315307617,0.0,0.0,0.0,2.35320711135864,0.92471981048584,-8.07141876220703,8.96679306030273,21.6366729736328,0.5773502588,0.0,15.4190464019775,1.6172000169754,0.0,0.0,2.6153359413147,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,3.8097095489502,137.4600067139,1.78999996185303,0.015625,0.125847011804581,0.0,497.609252929688,4.47599983215332,10.4086446762,0.0,0.2039806247,5.35805034637451,0.0600256361,26.7267780304,2.2254562378,253.813201904297,0.0489577912,243.79606628418,38.7883987426758,0.136591956019402,10.0171318054199,6.6299357414,6.0162653923,3.364723444,0.510065257549286,0.489934742450714,1.8420084715,0.463928371667862,0.513498425483704,5.6921496391,4.677011013,7.6560263633728,3.673469305,-27.6629238128662,0.0292529091,15.0,-0.0555916577577591,121.31517791748,0.0153856184333563,3.1921496391,35.3189506530762,-0.0241133422,-0.2657362819,2.433412075,20.1661052703857,1.0,-13.765326499939,39.2338943481445,0.0,3.1804840565,0.6114780307,126.299797058105,2.70040011405945,0.1567426175,0.0,7.29216003417969,0.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,4.9321460723877,46.3300018311,1.46000003814697,0.0,0.361595064401627,0.0,232.764358520508,-1.20700001716614,0.0,0.246747866272926,0.1916750371,15.5702991485596,0.0,7.4944453239,0.1484424025,217.065460205078,-0.1266195625,91.9470901489258,24.0685005187988,0.258777588605881,125.118377685547,3.2000000477,1.7754346132,0.0430331491,0.702448725700378,0.297551304101944,0.1054092571,3.70288395881653,0.550203680992126,0.9358565807,0.0,15.9609899520874,3.0,-18.9001502990723,0.0494062379,4.0,-0.0611630491912365,28.4128036499023,0.0516515895724297,0.5005420446,34.861141204834,-0.0129287653,-0.0056954315,0.0745356008,9.70365619659424,0.753252148628235,-5.84038352966309,13.6163444519043,76.2481918334961,0.2886751294,0.0,67.0759506225586,-0.94650000333786,0.0,0.5,0.895862221717834,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,3.16436362266541,45.8199996948,1.67999994754791,0.027777778,0.226421847939491,4.2982797623,362.911834716797,2.77900004386902,0.0,0.0,0.1177953631,14.8866147994995,0.0439196378,19.621679306,0.5027579665,130.694122314453,0.0110582123,232.217712402344,8.50139999389648,0.267208397388458,-101.523590087891,3.4082839489,2.9830522537,0.5374192595,0.360126376152039,0.639873623847961,0.2654809356,1.15966153144836,0.2034762352705,2.1157214642,0.4276151359,8.71937274932861,1.9911111593,-24.0736408233643,-0.0504179336,9.0,-0.0663346871733665,84.2745513916016,0.0240261480212212,1.3687616587,32.7930145263672,-0.053398896,0.0343974084,0.8045347333,6.048828125,1.0,-8.73660945892334,18.1111717224121,0.0,0.7051183581,0.1256935149,47.4304389953613,0.697700023651123,0.1314458549,3.9654064178,0.486785292625427,0.0
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%2C1H3,8.37740135192871,,2.77999997138977,0.1361479908,0.323779463768005,16.0852966309,415.885284423828,3.49900007247925,1.2932046652,0.0845404118299484,0.116144903,12.0345478057861,0.2203158438,16.7199764252,1.1036629677,323.58349609375,-0.0535043143,130.707763671875,17.1105995178223,0.132862970232964,192.875717163086,4.3491125107,5.5746073723,1.7858192921,0.712282001972198,0.287717998027802,0.4487189949,3.15082335472107,0.665304660797119,4.0379943848,2.2518701553,18.4405956268311,1.7645429373,-16.0814323425293,-0.008723598,14.0,-0.0353989489376545,59.3793907165527,0.040592011064291,3.112650156,34.5220260620117,0.0014610711,-0.0230196752,2.4119813442,16.6248989105225,0.91545957326889,-7.30565404891968,36.1751022338867,38.4059715270996,0.9690889716,0.9898764491,147.00114440918,-0.38400000333786,0.7313591242,8.9603700638,0.147456005215645,0.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,12.6225299835205,58.2799987793,1.35000002384186,0.0,0.427302539348602,0.0,249.437652587891,-1.49899995326996,0.0,0.381151854991913,0.1234261021,19.8721256256104,0.0,6.4944453239,0.0,292.973846435547,-0.0285770502,110.093788146973,20.5730991363525,0.227306678891182,182.88005065918,4.0,1.4584562778,0.0,0.726860284805298,0.273139744997025,0.0,9.89606761932373,0.670832693576813,0.6777309179,0.0,31.3161602020264,4.0,-35.2444305419922,-0.0575871058,2.0,-0.0874404832720757,44.3752403259277,0.0776945576071739,0.2561409771,66.5605850219727,0.0199202616,0.0045308415,0.0645497218,7.42565584182739,0.618848145008087,-14.2058877944946,11.8563442230225,153.629974365234,0.0,0.0,118.088264465332,-1.45299994945526,0.0,1.0,2.11120891571045,0.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,7.65035963058472,32.6699981689,1.89999997615814,0.0,0.346268653869629,0.0,402.445587158203,1.94200003147125,0.0,0.160142794251442,0.2425582707,16.4585723876953,0.0,11.4944448471,0.1138071194,355.35791015625,-0.1225999296,123.825424194336,38.3126983642578,0.255643248558044,231.532485961914,7.1111111641,3.5146687031,0.074357003,0.741590738296509,0.258409291505814,0.1154700518,4.22884798049927,0.605533242225647,2.1193509102,0.0525783412,15.9654121398926,7.0,-20.1707763671875,-0.0325556174,5.0,-0.0420940704643726,59.3350791931152,0.0333179607987404,1.1031130552,36.1361885070801,0.0491257235,-0.0032973015,0.5091529489,18.24289894104,0.839857220649719,-9.66549968719482,24.6571025848389,76.7377624511719,0.2886751294,0.1188281626,170.281585693359,-1.12549996376038,0.0,4.3296384811,1.26675021648407,1.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,15.9958009719849,99.0199966431,2.23000001907349,0.0535190441,0.171673163771629,10.0409135818,481.082183837891,2.97399997711182,3.8293874264,0.208495125174522,0.4769934118,2.81120753288269,0.1415390074,37.4694099426,1.5661273003,368.518188476562,-0.2760396302,239.288818359375,59.7943992614746,0.139542371034622,129.229370117188,8.0222225189,8.078127861,2.0532455444,0.606307923793793,0.39369210600853,0.885725677,1.20681536197662,1.1685938835144,6.4652190208,2.3294997215,26.3172378540039,5.2897958755,-38.1253318786621,0.1066766456,9.0,-0.0627260506153107,145.44140625,0.043298676609993,4.4885869026,64.4425659179688,-0.1564878523,0.0368215442,3.1052491665,25.9757251739502,0.791504859924316,-23.1728420257568,46.6262741088867,126.724792480469,1.6999907494,1.2365436554,223.987930297852,1.95510005950928,0.3484617174,2.6414282322,3.82241606712341,0.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,,132.6799926758,1.24000000953674,0.1071086675,,5.8710155487,,2.45199990272522,0.0,,0.8094550967,,0.1117725894,34.8117256165,0.806065321,,-0.4313082695,,27.209400177002,,,6.4058270454,5.7008218765,0.9535857439,,,0.5200625062,,,4.180036068,0.9027468562,,4.25,,-0.1331362128,16.0,,,,2.7058634758,,0.2980811298,-0.2794521153,1.8223626614,16.0738277435303,,,29.5861721038818,,2.6076071262,0.6045454741,,1.40639996528625,0.4640416205,1.3103706837,1.97796094417572,0.3380616903
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,2.52747130393982,20.3099994659,1.78999996185303,0.1113318056,0.495842397212982,1.8898816109,229.245941162109,-0.170000001788139,0.5,0.185592591762543,0.196090132,21.6192951202393,0.0322748609,8.1344566345,0.44399333,222.830413818359,-0.1235444471,58.6576156616211,25.3111991882324,0.358125895261765,164.172805786133,1.8518518209,2.5447256565,0.4252825081,0.791615962982178,0.208384051918983,0.2226636112,1.89211285114288,0.447542160749435,1.9188472033,0.1290994436,8.97896480560303,0.9599999785,-13.2085666656494,0.0717903748,3.0,-0.0469240769743919,16.511417388916,0.0318982116878033,1.309920311,22.1875324249268,-0.04629099,0.0,0.7830142975,12.7768630981445,0.814407408237457,-3.71805334091187,16.7031364440918,52.2420921325684,0.4714045227,0.0322748609,62.7240982055664,-0.774100005626678,0.1178511307,2.3811016083,0.599230825901031,0.0
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.93344449996948,0.0,1.78999996185303,0.6851735115,0.143333062529564,4.4797921181,479.086639404297,3.54999995231628,0.0,0.0,0.3021979332,9.19320487976074,2.1894845963,70.9892730713,9.2109451294,99.8707427978516,-0.0093852002,379.215881347656,75.8010025024414,0.199757322669029,-279.345153808594,2.9387755394,7.550350666,16.0753898621,0.208460718393326,0.791539311408997,2.7029364109,0.0,0.239781320095062,8.2863874435,26.1061286926,6.12299394607544,0.9008905292,-53.7878112792969,-0.0841009095,2.0,-0.112271577119827,181.677261352539,0.0127805573865771,8.6057987213,59.9108047485352,-0.153267175,0.0142642995,6.5965385437,8.40603542327881,1.0,-25.7690200805664,36.1939659118652,0.0,2.6104619503,3.0536952019,47.846736907959,4.0327000617981,2.3679978848,1.0,16.2626686096191,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,4.17247915267944,45.8199996948,1.67999994754791,0.027777778,0.254386872053146,5.6568541527,381.415252685547,2.77900004386902,0.0,0.0,0.1056774333,18.10622215271,0.0439196378,19.621679306,0.4081754088,163.473922729492,-0.0032190261,217.941329956055,8.50139999389648,0.246834740042686,-54.4674110412598,3.4082839489,2.9770691395,0.3350993991,0.428598284721375,0.571401715278625,0.3007856309,1.44384729862213,0.219708889722824,2.1699624062,0.3351719677,10.9394655227661,2.2857143879,-22.8271942138672,-0.0155076887,9.0,-0.0598486661911011,83.1261444091797,0.0286812502890825,1.2894210815,33.766658782959,-0.0052190833,-0.0370243788,0.6887951493,6.048828125,1.0,-8.70664024353027,18.1111717224121,0.0,0.7886751294,0.1919822544,62.3514442443848,0.697700023651123,0.1314458549,3.3019273281,0.486785292625427,0.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,3.51100516319275,63.1899986267,1.46000003814697,0.075000003,0.413182497024536,1.0,245.952041625977,0.122000001370907,0.0,0.126832127571106,0.1550812274,4.73382997512817,0.0,12.8477287292,0.2121320367,186.437713623047,-0.1113704219,95.2401275634766,26.6289005279541,0.206047922372818,91.1975860595703,1.6326531172,2.3142082691,0.224999994,0.661882758140564,0.338117212057114,0.150000006,1.34782528877258,0.426135182380676,1.555711031,0.0,12.4646129608154,0.9795918465,-16.1630783081055,0.0383092724,3.0,-0.0573814325034618,26.827033996582,0.0442513041198254,0.9560235143,28.6276912689209,-0.0044794646,0.0,0.5972135663,10.8192415237427,0.873167872428894,-4.5527811050415,14.3807582855225,35.7257995605469,0.2886751294,0.0,52.5153770446777,0.351799994707108,0.0,1.0,0.123763240873814,0.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,16.9646396636963,65.1800003052,2.55999994277954,0.0561312772,0.215536266565323,17.080909729,387.197052001953,4.36499977111816,0.0,0.296331495046616,0.4034463167,8.10859966278076,0.0661011636,29.9816684723,1.014294982,290.297149658203,-0.1926406175,259.957763671875,26.4554996490479,0.129583105444908,30.3393745422363,6.4058270454,6.4151644707,1.3340030909,0.527568459510803,0.472431540489197,0.5804058313,5.48675632476807,0.892749965190887,4.7853097916,1.7318062782,30.8305130004883,3.2766211033,-44.1003036499023,-0.139182806,17.0,-0.0801452249288559,143.043029785156,0.0560295097529888,3.2133691311,74.9308166503906,0.2008931339,-0.1018547267,2.2242980003,15.0852766036987,0.703668534755707,-24.2664070129395,39.7187232971191,163.057861328125,1.3655785322,0.9125021696,159.737426757812,0.234400004148483,0.2143631727,8.6630411148,0.054943360388279,0.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,11.581974029541,54.7400016785,3.0,0.0580769517,0.212721720337868,11.2608127594,541.2431640625,4.74700021743774,1.3392027617,0.102563701570034,0.4274369478,2.46563577651978,0.0647992268,30.4511604309,1.3787066936,488.189300537109,-0.2556038201,114.909965515137,58.8797988891602,0.107027642428875,373.279327392578,9.9881095886,9.2376527786,1.5476419926,0.809467554092407,0.190532431006432,0.7342167497,0.484686017036438,1.20158088207245,7.1646194458,1.6984146833,19.2040920257568,6.2040815353,-20.4721984863281,0.0522901155,8.0,-0.0339449867606163,69.302116394043,0.0318423397839069,5.0944466591,39.6762886047363,-0.0041177236,0.0129936412,3.4319915771,38.8197975158691,0.897436320781708,-12.3467674255371,55.6562042236328,61.8560943603516,1.0088620186,1.4615181684,294.426605224609,-2.42569994926453,0.3103012145,14.6993274689,5.88402032852173,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,5.1750283241272,26.0200004578,2.11999988555908,0.027777778,0.50722873210907,5.1115446091,307.585418701172,2.29999995231628,1.1547005177,0.153310269117355,0.0269771013,28.2498741149902,0.043815285,8.3599882126,0.2832264602,227.925979614258,-0.0086602094,135.353988647461,9.72420024871826,0.208133935928345,92.5719985961914,2.5199999809,2.6100423336,0.3356362283,0.627411365509033,0.372588634490967,0.2628917098,5.34564924240112,0.374094665050507,1.9141379595,0.2585944831,14.2452898025513,1.7999999523,-20.6937503814697,-0.0044758399,7.0,-0.0569636449217796,49.1713905334473,0.0392129793763161,1.0421295166,34.9390411376953,-0.0003326909,-1.98103334696498e-05,0.6701210141,9.17886257171631,0.846689760684967,-7.5176248550415,19.4211368560791,55.6945457458496,0.5773502588,0.1154083461,82.8009414672852,-0.107900001108646,0.1666666716,3.5327756405,0.0116424104198813,0.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,8.95693016052246,65.1800003052,1.24000000953674,0.0,0.363286316394806,0.0,150.626281738281,0.667999982833862,0.0,0.510600090026855,0.2331508547,14.9809808731079,0.0,8.2689142227,0.0,172.9306640625,-0.1408054233,134.846817016602,19.657600402832,0.227760478854179,38.0838584899902,5.0,1.2327955961,0.0,0.561869144439697,0.438130855560303,0.0,11.7246551513672,0.540016949176788,0.4618802071,0.0,29.1019668579102,5.3333334923,-35.4549331665039,-0.0260395613,6.0,-0.115196645259857,41.5028114318848,0.0945552214980125,0.1699462235,64.5569000244141,0.1141623855,-0.0905358642,0.0596284792,5.69282817840576,0.489399939775467,-10.9122304916382,9.99117183685303,157.15119934082,0.0,0.0,53.2241668701172,-0.300999999046326,0.0,0.3333333433,0.090600997209549,0.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,3.95939993858337,0.0,2.00999999046326,0.0,0.274197518825531,1.0,362.905548095703,2.34800004959106,2.3811016083,0.0,0.0014610173,6.50184965133667,0.0,5.0,0.1443375647,231.418746948242,-0.000482969,131.48681640625,24.5764007568359,0.171055272221565,99.9319381713867,2.25,1.5504767895,0.0,0.637683093547821,0.362316876649857,0.2041241527,4.50307083129883,0.228984326124191,1.0504767895,0.0,10.9102764129639,4.0,-10.4323425292969,-0.0002395479,4.0,-0.0287467129528522,47.7172966003418,0.0300636794418097,0.3484617174,21.3426189422607,-7.99172357801581e-06,0.0,0.0,8.74565601348877,1.0,-3.78595495223999,14.1343441009521,0.0,0.4082483053,0.0,83.9831466674805,1.8614000082016,0.0,0.0,3.46480989456177,0.0
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%29,8.13092422485352,131.5700073242,1.24000000953674,0.0748838112,0.243494555354118,2.2255091667,355.126403808594,1.09899997711182,0.6359038949,0.189186081290245,0.375253737,8.32827281951904,0.0663094148,23.8911132813,0.6223701239,236.378768920898,-0.2565156817,201.608810424805,31.4605007171631,0.160020217299461,34.769962310791,5.7777776718,4.5545291901,0.6793578863,0.539692878723145,0.460307151079178,0.3823123276,3.83025312423706,0.743635237216949,3.1928083897,0.4997058213,18.564281463623,3.9600000381,-30.3390827178955,0.19376643,12.0,-0.0692692771553993,88.3021469116211,0.0423854067921638,2.0644891262,48.9033622741699,-0.2386120856,0.2096194923,1.3185099363,16.0148620605469,0.810813903808594,-13.2881412506104,26.2671375274658,82.8611526489258,0.9927992821,0.3292995095,103.530960083008,0.59799998998642,0.2323078066,0.1666666716,0.357603996992111,0.7211247683
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,1.01999998092651,0.0,0.16666667163372,0.0,315.466156005859,3.88199996948242,0.0,0.0,0.2924809158,8.81879997253418,0.0,54.2765197754,6.5603833199,0.0,-0.1096803471,315.466156005859,41.8779983520508,0.5,-315.466156005859,1.75,3.6516802311,2.4795918465,0.0,1.0,3.3864343166,0.0,0.0,5.5579829216,0.0,0.0,2.2222223282,-34.8253860473633,-0.1462404579,0.0,-0.110393412411213,99.5189056396484,0.0,2.8928570747,34.8253860473633,0.1096803471,0.0,0.0,2.51999998092651,1.0,-10.9862308502197,16.6000003814697,0.0,2.5,0.0,0.0,3.37639999389648,0.0,0.0,11.4000768661499,0.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.480861395597458,0.0,1.24000000953674,0.0,0.406662255525589,0.0,242.722290039062,2.75,0.0,0.0,0.1137296483,26.9822177886963,0.0,98.2289352417,0.0,21.1707992553711,-0.0847443938,221.551498413086,26.9811992645264,0.706184029579163,-200.38069152832,1.3333333731,2.9224405289,0.0,0.0872223153710365,0.912777662277222,2.5250928402,0.0,0.027779545634985,4.798350811,0.0,1.98111748695374,,-23.2579975128174,0.0278795715,0.0,-0.0958214327692986,53.7754859924316,0.00816207472234964,0.0,25.2391147613525,0.0,0.0,0.0,4.09320688247681,1.0,-5.64523458480835,10.7067928314209,0.0,0.5773502588,0.0,5.1386251449585,2.02480006217957,0.0,0.0,4.09981489181519,0.0
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,10.2152128219604,65.1800003052,2.33999991416931,0.0497526862,0.217442318797112,7.913333416,322.165100097656,3.51799988746643,1.0,0.270162791013718,0.3132271171,4.33475732803345,0.0531877317,18.268913269,1.4493944645,289.865264892578,-0.2161747515,151.555206298828,32.5567016601562,0.13725620508194,138.31005859375,5.1041665077,5.2482266426,2.1444294453,0.656664729118347,0.34333524107933,0.5109983683,3.2884087562561,1.04848909378052,3.7297716141,1.9278998375,23.1416835784912,2.0799999237,-26.3948230743408,0.1801071167,6.0,-0.059795193374157,66.8995742797852,0.0524254851043224,3.001316309,49.536506652832,-0.2346693128,0.1134355739,2.0404503345,17.9448986053467,0.729837238788605,-11.6512145996094,34.2591018676758,119.255378723145,1.0023642778,0.5059229136,127.952461242676,-1.25660002231598,0.2445695251,7.478012085,1.57904350757599,0.0
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,9.81258106231689,66.2399978638,1.35000002384186,0.0144337565,0.271101921796799,1.8898816109,70.6305313110352,-0.503000020980835,0.0,0.785208404064178,0.407756865,10.0291566848755,0.0183653925,12.7709579468,0.19413881,159.05615234375,-0.2265608609,169.776641845703,6.00169992446899,0.2115718126297,-10.7204885482788,2.7222223282,2.1038901806,0.1523730159,0.483699172735214,0.516300797462463,0.1492758393,4.34483242034912,0.610902309417725,1.3415467739,0.1349481493,29.8406391143799,1.7041419744,-44.2415084838867,0.0577293634,8.0,-0.134541049599648,55.8281288146973,0.0907471552491188,0.7128810883,74.082145690918,-0.036311876,-0.0412601233,0.3491350114,7.12262105941772,0.214791625738144,-14.548059463501,13.4013786315918,258.202270507812,0.7600796819,0.0431857556,52.3028793334961,-0.4408999979496,0.2041241527,0.0,0.194392815232277,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,8.13143539428711,,2.45000004768372,0.119307816,0.252102106809616,10.8201303482,360.992584228516,2.93600010871887,2.1442613602,0.153348788619041,0.1377823055,12.1696081161499,0.1839441806,16.0799636841,1.160639286,300.831329345703,-0.0926840603,125.545669555664,22.807300567627,0.161911249160767,175.285659790039,3.785599947,5.1523909569,1.4756867886,0.705552458763123,0.2944475710392,0.5573014617,3.06244611740112,0.81933730840683,4.0999593735,1.856765151,19.0710010528564,1.645714283,-22.0543422698975,0.0620211847,7.0,-0.05172498524189,53.52978515625,0.0447280257940292,3.0034515858,41.1253433227539,-0.0525816344,0.0275278315,2.1108469963,17.7181053161621,0.846651196479797,-9.40346431732178,34.4218940734863,65.3843994140625,1.0769033432,0.8761801124,128.267547607422,0.139400005340576,0.6679276228,4.5087976456,0.0194323603063822,0.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,2.33794331550598,0.0,1.67999994754791,0.0,0.359306991100311,0.0,301.181945800781,1.94000005722046,0.0,0.0,0.0981695801,26.7178535461426,0.0,21.4255065918,0.0,137.561111450195,-0.0503204875,163.620819091797,30.9741992950439,0.142974570393562,-26.0597076416016,5.0,2.7533974648,0.0,0.456737607717514,0.543262422084808,0.0,0.481110244989395,0.214776143431664,1.3972246647,0.0,7.7625617980957,5.3333334923,-26.1582832336426,-3.27980269503314e-05,2.0,-0.0868520960211754,49.2796363830566,0.0257736630737782,0.7011891603,33.9208450317383,0.0264205374,-0.0490519926,0.3779644668,7.39924192428589,1.0,-7.87840223312378,15.4007577896118,0.0,0.0,0.0,41.4309234619141,1.97959995269775,0.0,3.9654064178,3.91881608963013,0.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,8.92613315582275,96.8300018311,1.35000002384186,0.0273437016,0.186314940452576,1.3103706837,342.488250732422,-1.77999997138977,1.2164404392,0.173714965581894,0.4160566926,2.92479920387268,0.0264543649,15.9343976974,0.381218195,329.185180664062,-0.1757300794,85.3064804077148,26.0491008758545,0.139759227633476,243.878692626953,5.0242214203,3.4744446278,0.3581873775,0.794190108776093,0.205809891223907,0.3648272753,0.474685847759247,1.23886334896088,2.4467897415,0.2527527213,21.5351333618164,3.3240997791,-21.528039932251,-0.0160318669,3.0,-0.0519384145736694,35.3588256835938,0.0519555285573006,1.1303788424,43.063175201416,-0.1181896627,0.0720535889,0.6389647126,18.9028987884521,0.826285004615784,-8.92319297790527,27.2971019744873,72.0034027099609,1.0443310738,0.1338652521,136.44450378418,-0.520699977874756,0.2431208491,0.0,0.271128475666046,1.590541482
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,3.29526877403259,51.75,1.24000000953674,0.0,0.406947672367096,0.0,289.307342529297,-0.869000017642975,0.0,0.0778083279728889,0.2892284691,9.76987075805664,0.0,14.4511604309,0.348036021,206.551177978516,-0.1827560216,107.165969848633,21.3852005004883,0.393882721662521,99.3852081298828,1.6326531172,2.3373467922,0.0589993596,0.658399403095245,0.341600596904755,0.4925543368,0.158389642834663,0.442137807607651,1.8495396376,0.0,10.5039491653442,5.3333334923,-23.1199054718018,0.0821986496,4.0,-0.0736966580152512,33.619800567627,0.0334822274744511,0.6430328488,33.6238555908203,-0.04405687,0.0,0.0,14.9512424468994,0.922191679477692,-7.25311088562012,12.8267583847046,24.4098072052002,1.5606601238,0.0,64.7986450195312,-0.188199996948242,0.0,0.0,0.0354192405939102,0.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,10.7404050827026,35.5299987793,2.89000010490417,0.055555556,0.223976761102676,14.4015293121,547.350708007812,5.1729998588562,2.8849411011,0.0671559721231461,0.4895566106,0.988683640956879,0.0706150457,31.0361614227,1.4326314926,368.994171142578,-0.262465328,217.760620117188,32.9911003112793,0.199655324220657,151.233551025391,7.513007164,6.9344258308,1.5911607742,0.628872871398926,0.371127128601074,1.1236052513,0.0376733429729939,0.924551486968994,5.5716600418,1.4753415585,18.304759979248,4.733382225,-24.4671363830566,-0.0759300068,13.0,-0.0416990853846073,127.772079467773,0.0311966110020876,3.3338308334,42.7718963623047,0.1859596223,-0.0908069685,2.065839529,23.7945194244385,0.932844042778015,-14.3562097549438,45.841480255127,39.4040870666504,2.0807335377,0.6853829622,216.509094238281,1.19550001621246,0.2384839505,9.9074840546,1.42922019958496,0.0
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,15.4455547332764,87.2900009155,2.33999991416931,0.0518340394,0.215298101305962,12.8742036819,413.344207763672,1.59399998188019,0.0,0.197988286614418,0.2483044714,3.04732847213745,0.0649764463,17.8544330597,0.6132535934,338.685119628906,-0.0811837539,176.699142456055,14.285400390625,0.0862710773944855,161.985977172852,5.5576558113,4.8336749077,0.6006589532,0.657150685787201,0.342849314212799,0.3989744782,1.49625849723816,0.945690214633942,3.4618210793,0.6437360048,29.9690074920654,3.4951989651,-33.4494743347168,-0.042189654,16.0,-0.0649020075798035,91.0679626464844,0.0581488572061062,2.1740543842,63.4184837341309,-0.0383916907,-0.0341388099,1.2882812023,14.1476907730103,0.802011728286743,-17.2393321990967,33.890308380127,102.040046691895,1.1683279276,0.3522940576,174.552978515625,-2.40380001068115,0.3264541924,6.6460161209,5.77825450897217,0.0
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,5.30164289474487,75.5400009155,2.00999999046326,0.0215165745,0.359598189592361,6.4474196434,322.674163818359,2.31500005722046,0.8772053123,0.131374761462212,0.1014604568,11.1523656845093,0.0259728022,17.8477287292,0.6265336871,244.862762451172,-0.0422419161,126.614067077637,23.7005004882812,0.230515018105507,118.248695373535,4.1326532364,3.9126451015,0.5676281452,0.659160256385803,0.340839743614197,0.3423255384,4.05407428741455,0.537212193012238,2.6852278709,0.5676608682,14.2717990875244,2.5,-21.0868377685547,0.0025007799,8.0,-0.0567648783326149,47.0341949462891,0.0384190827608109,1.7104401588,35.3586387634277,0.0045376327,-0.0515894666,0.9579142928,14.5320701599121,0.868625223636627,-7.83327198028564,25.8479309082031,48.802677154541,0.7041241527,0.2881095111,90.9608459472656,0.308999985456467,0.1070380881,2.6207413673,0.0954810008406639,0.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,19.5857028961182,118.2200012207,3.0,0.980714798,0.148823067545891,11.5696105957,383.147705078125,-1.05200004577637,8.5902929306,0.362184196710587,0.5447840691,3.82719564437866,1.6632306576,30.6468143463,5.8081851006,439.397338867188,-0.1047854722,161.321060180664,94.7273025512695,0.0803022682666779,278.076293945312,5.3254437447,9.2687911987,8.8833293915,0.731453120708466,0.268546879291534,2.6149065495,1.2310802936554,1.92365670204163,9.4118318558,12.9763450623,32.6038017272949,1.9702558517,-45.2927703857422,-0.146707058,4.0,-0.075397677719593,96.9085235595703,0.0542746819555759,7.898829937,77.8965759277344,0.0356549621,-0.0453006104,6.1805171967,31.5677967071533,0.637815773487091,-27.2082023620605,58.6822052001953,217.570709228516,3.8980894089,3.6070790291,263.954071044922,-1.10309994220734,2.9970042706,2.1442613602,1.21682965755463,0.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,14.9881649017334,104.0800018311,2.33999991416931,0.0481125228,0.201304972171783,15.008058548,400.699859619141,0.639999985694885,0.0,0.176053941249847,0.1185333729,2.69765901565552,0.0796118155,17.4399528503,0.9364670515,314.624908447266,-0.0244492888,171.693176269531,16.8883991241455,0.0829052925109863,142.931732177734,5.1041665077,4.8807682991,0.9459044337,0.646952927112579,0.353047072887421,0.5,1.4708958864212,0.967369198799133,3.6873927116,1.0922362804,30.819673538208,2.8311111927,-29.1634922027588,-0.0583669804,16.0,-0.0599679388105869,83.4974975585938,0.0633734911680222,2.5069086552,59.9831657409668,0.0253493413,0.0048328526,1.5086357594,12.6648979187012,0.823946058750153,-14.1827335357666,34.8551025390625,85.6182174682617,1.2761423588,0.5317307115,153.007781982422,-2.99959993362427,0.3507329524,5.4696316719,8.99760055541992,0.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,5.76335144042969,35.25,2.11999988555908,0.0240562614,0.402958989143372,5.8538007736,321.325592041016,1.64499998092651,2.249576807,0.0910244509577751,0.2044445127,5.02640676498413,0.0477660783,11.1344566345,0.4643459022,276.165344238281,-0.1009475961,77.3376846313477,17.0400009155273,0.144185394048691,198.827651977539,3.4082839489,3.1390814781,0.529958725,0.781224846839905,0.218775168061256,0.3089255691,2.63148283958435,0.6728395819664,2.2454044819,0.4661137462,16.3035411834717,1.9911111593,-12.1931552886963,-0.0425875671,8.0,-0.0344923660159111,27.3391036987305,0.0461199507117271,1.3852037191,28.496696472168,0.0604378656,-0.0193949156,0.8537740707,13.2812767028809,0.908975541591644,-4.31031703948975,23.316722869873,32.177417755127,0.6910440326,0.2197240889,97.6252822875977,-0.159700006246567,0.1841952801,1.6509636641,0.0255040898919106,0.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,5.04134225845337,0.0,1.67999994754791,0.8104322553,0.13970097899437,3.1473453045,579.937194824219,4.35500001907349,0.0,0.0022723872680217,0.3423685133,8.45933437347412,2.4715197086,79.7020263672,10.2446041107,131.338104248047,-0.0140093761,449.919921875,78.1775970458984,0.191200703382492,-318.581817626953,3.1789627075,8.3548345566,17.6544265747,0.225954920053482,0.77404510974884,2.9918236732,0.252546161413193,0.271152257919312,9.2944755554,29.7396392822,8.67315673828125,0.9989594221,-65.9684753417969,-0.1113834158,2.0,-0.113492585718632,261.519561767578,0.0149213541299105,9.7919616699,74.6416320800781,-0.0686454326,-0.0426623672,7.460477829,9.9192419052124,0.997727632522583,-38.3447074890137,39.0407562255859,1.32084333896637,2.8029122353,4.2335362434,76.3413314819336,4.24259996414185,2.4594352245,0.0,17.9996547698975,0.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,30.2099990845,1.78999996185303,0.0226804614,,2.8284270763,,1.057000041008,0.0,,0.3151799738,,0.0092592593,8.5489377975,0.106345199,,-0.1237908751,,7.91300010681152,,,2.34375,1.9195456505,0.1001163945,,,0.0680413842,,,1.1332707405,0.0185185187,,1.185185194,,-0.1131629497,7.0,,,,0.6593369246,,0.1303613633,-0.050997518,0.3583193123,7.24682807922363,,,13.0711717605591,,0.2041241527,0.0185185187,,-0.346500009298325,0.1020620763,3.3019273281,0.120062246918678,0.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,,144.7100067139,1.35000002384186,0.1112818047,,6.0631961823,,2.51999998092651,0.0,,0.4906515181,,0.1138591543,27.6655807495,0.644113481,,-0.2699838281,,25.4272003173828,,,6.25,5.2030596733,0.8425956368,,,0.3503783643,,,3.6473679543,0.737662375,,3.4844443798,,-0.0687616542,17.0,,,,2.4932646751,,0.2664963603,-0.2619557679,1.7343943119,13.9912424087524,,,28.5887584686279,,1.0374574661,0.5540206432,,-0.180999994277954,0.4748546481,1.5503438711,0.0327610000967979,0.4585660696
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,12.1270732879639,35.25,2.45000004768372,0.055555556,0.305756390094757,12.3619976044,492.069305419922,3.75,0.0,0.0644278004765511,0.226807937,4.3363823890686,0.0702150092,23.8472099304,0.554505229,303.684814453125,-0.0856026188,222.270645141602,11.4568004608154,0.122446238994598,81.4141616821289,5.3650794029,4.9066047668,0.5407967567,0.57739645242691,0.42260354757309,0.42129004,3.69475102424622,0.58519458770752,3.5614535809,0.6020147204,23.0572242736816,3.5,-23.9200401306152,-0.0193824787,14.0,-0.0454792156815529,116.904457092285,0.0438387431204319,2.1814160347,46.9772644042969,-0.0121596577,-0.0921676308,1.3005779982,12.6080703735352,0.93557220697403,-12.5808753967285,31.869930267334,33.8861503601074,0.9855985641,0.3618597686,159.724670410156,-0.159700006246567,0.2845177948,8.6919021606,0.0255040898919106,0.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,4.30084991455078,0.0,2.55999994277954,0.055555556,0.123182572424412,8.5965595245,345.358489990234,5.93800020217896,0.0,0.0,0.0,1.73939263820648,0.0641500279,10.0,0.3849001825,200.757583618164,0.0,144.60090637207,0.0,0.125589475035667,56.1566886901855,2.9387755394,3.4047005177,0.5,0.581302046775818,0.418697983026505,0.1666666716,2.72550868988037,0.288646668195724,2.3471505642,0.5132002234,12.4532918930054,1.3827160597,-8.00069618225098,0.0,10.0,-0.0231663528829813,49.9391479492188,0.0360590294003487,1.6586892605,20.4539890289307,0.0,0.0,1.1329058409,8.74565601348877,1.0,-2.76310849189758,22.9343433380127,0.0,0.3333333433,0.3035612106,69.3333358764648,0.0,0.2357022613,11.6786317825,0.0,0.0
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,7.47434091567993,63.9300003052,1.67999994754791,0.0,0.266599297523499,0.0,234.74755859375,-2.06399989128113,0.0,0.322014600038528,0.3700136244,5.58803939819336,0.0,12.6833953857,0.3354102075,279.456207275391,-0.1529773474,66.7865753173828,38.8650016784668,0.141803056001663,212.669647216797,7.1111111641,3.3973665237,0.3871708214,0.807110548019409,0.19288943707943,0.1581138819,1.74729454517365,1.19404625892639,2.0124611855,0.2121320367,21.5869922637939,5.5308642387,-25.9072856903076,-0.1952895522,0.0,-0.0748240426182747,23.1243724822998,0.0623464025557041,1.2486833334,47.4942779541016,0.3049425483,-0.0233387705,0.7596742511,18.3781051635742,0.677985370159149,-8.97021102905273,24.0678958892822,111.495239257812,0.2041241527,0.06708204,96.7597045898438,-1.29809999465942,0.0,6.3771224022,1.68506360054016,0.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,13.4561347961426,0.0,1.12999999523163,0.0,0.25,0.0,409.093994140625,2.86400008201599,0.0,0.153672829270363,0.1755566001,23.3985824584961,0.0,35.8510131836,0.0,74.2817153930664,-0.1404452771,409.093994140625,26.8490009307861,1.0,-334.812286376953,1.0,2.2677867413,0.0,0.153672829270363,0.846327185630798,2.9157259464,74.2817153930664,0.0575904734432697,3.8571429253,0.0,27.8378372192383,,-38.3280487060547,0.052666977,0.0,-0.0792924538254738,197.746109008789,0.0575904734432697,0.0,66.165885925293,0.0,0.0,0.0,1.67999994754791,0.846327185630798,-18.5268478393555,10.4799995422363,74.2817153930664,2.0,0.0,35.9059791564941,3.58459997177124,0.0,0.0,12.8493576049805,0.0
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,15.8675031661987,,2.23000001907349,0.0763120428,0.155796647071838,15.4732446671,434.411407470703,2.17000007629395,1.9746533632,0.259144753217697,0.739122808,0.0,0.1278874725,30.7267780304,1.378975749,331.093780517578,-0.294092387,255.270950317383,44.3172988891602,0.126748040318489,75.8228378295898,8.3471403122,7.280769825,1.7346322536,0.564655005931854,0.435344994068146,0.726524353,0.498256832361221,1.22435677051544,5.509326458,2.0895376205,27.0608062744141,4.4659748077,-42.780403137207,-0.0019652352,19.0,-0.072958692908287,149.681884765625,0.0461501255631447,3.8056175709,69.8412094116211,-0.2963775396,0.3094960749,2.5577683449,21.5064830780029,0.740855276584625,-25.0849208831787,44.2735176086426,151.953338623047,2.0779821873,0.9284216166,194.141723632812,-0.254099994897842,0.5508618355,5.9835162163,0.0645668134093285,0.5345224738
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,2.71402549743652,0.0,1.89999997615814,0.0,0.293559193611145,0.0,279.111267089844,1.9559999704361,0.0,0.0,0.0,7.18252754211426,0.0,4.0,0.0,173.569595336914,0.0,105.54167175293,20.2943992614746,0.181896656751633,68.0279159545898,3.0,1.1498298645,0.0,0.621865212917328,0.37813475728035,0.0,4.72006607055664,0.209101513028145,0.4714045227,0.0,9.72381210327148,4.0,-8.8803596496582,0.0,4.0,-0.0318165570497513,29.4578704833984,0.0348384827375412,0.1666666716,18.6041717529297,0.0,0.0,0.0,6.559241771698,1.0,-2.47860836982727,11.0407581329346,0.0,0.0,0.0,48.4452285766602,1.41499996185303,0.0,1.0,2.00222492218018,0.0
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%29,11.5866565704346,,1.78999996185303,0.0500000007,0.156540989875793,7.6475028992,261.701599121094,-1.40199995040894,0.0,0.465877950191498,0.7532510757,3.49070000648499,0.0781284347,23.5378284454,0.7960755229,276.284637451172,-0.4410867393,213.681289672852,62.8157997131348,0.118181943893433,62.6033668518066,7.135802269,6.0614690781,1.1224206686,0.563885450363159,0.436114579439163,0.5867485404,0.732182562351227,1.24972522258759,4.6184029579,1.014598012,23.6478824615479,5.1199998856,-58.9348793029785,-0.1430175602,5.0,-0.120283626019955,104.696548461914,0.0482643395662308,2.9039888382,82.582763671875,0.3217730224,0.0094056437,2.1578395367,26.0073127746582,0.534122049808502,-28.8760833740234,37.6366882324219,228.26432800293,1.562948823,0.7272179723,135.370071411133,-2.74819993972778,0.3683905602,7.3807134628,7.55260324478149,0.8728715777
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,20.016170501709,121.8399963379,2.00999999046326,0.0801875368,0.139427900314331,8.4934778214,410.02734375,1.93400001525879,0.0,0.212693989276886,0.3264145851,0.932173430919647,0.1184650809,21.5199165344,1.1708509922,356.375946044922,-0.2147344053,164.421997070312,40.4961013793945,0.0840854421257973,191.953964233398,5.7800002098,6.181409359,1.6269688606,0.684288322925568,0.315711677074432,0.5788460374,3.77050852775574,1.54122567176819,4.7612886429,1.9711053371,38.4336585998535,2.8800001144,-34.3442268371582,0.0475103892,6.0,-0.0659453943371773,85.6306381225586,0.0737976357340813,3.4485571384,72.7778854370117,-0.0115971807,0.0453956425,2.5115144253,20.5645198822021,0.787306010723114,-17.8864040374756,40.1554794311523,110.77059173584,1.3655785322,0.9977992773,185.599868774414,-2.05949997901917,0.4075933993,6.0836434364,4.24154043197632,0.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,5.52687120437622,26.0200004578,1.67999994754791,0.020833334,0.422529369592667,5.1115446091,373.312835693359,2.05399990081787,0.0,0.0480656884610653,0.1661280692,7.96449089050293,0.082896471,33.498249054,0.9522880316,149.166549682617,-0.0188786108,242.995849609375,21.0688991546631,0.175448760390282,-93.8292922973633,2.9387755394,3.6442158222,1.3454836607,0.380369335412979,0.619630634784698,0.58847785,5.71325302124023,0.269308567047119,3.0339460373,1.304705739,14.0933227539062,1.75,-31.7414131164551,-0.0454040729,7.0,-0.080939456820488,95.293830871582,0.0359374657273293,1.8874623775,45.8347358703613,-0.0652440339,0.0254521128,1.3703458309,4.97282791137695,0.951934337615967,-12.4477882385254,20.8671722412109,18.8495559692383,0.9525297284,0.3121528029,58.4975128173828,1.48300004005432,0.2222222239,0.5,2.19928908348083,0.0
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,18.6175270080566,34.1399993896,3.88000011444092,0.1284722239,0.212748482823372,39.3146438599,586.67919921875,7.50400018692017,0.0,0.110302470624447,0.2358976752,7.21001386642456,0.2394404262,27.5489387512,2.1204564571,404.748748779297,-0.0506909825,254.665466308594,10.6920003890991,0.126797273755074,150.083282470703,6.25,8.6343164444,3.4421253204,0.613800466060638,0.386199533939362,0.804412365,2.5759916305542,0.844252645969391,6.8207831383,4.9106044769,28.2334308624268,2.2936286926,-31.5911903381348,-0.0518638641,26.0,-0.0479079596698284,167.930038452148,0.0428159274160862,5.5736579895,59.8246231079102,-0.0073711402,0.0158942882,4.4449849129,17.2208976745605,0.889697551727295,-20.8316802978516,53.1791038513184,72.7350234985352,1.6957845688,2.2946715355,266.897094726562,-0.527599990367889,0.7754040956,15.2157716751,0.278361767530441,0.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,3.98844146728516,0.0,1.57000005245209,0.0,0.752966582775116,0.0,253.463623046875,1.08800005912781,0.0,0.185250625014305,0.0702685863,43.3937301635742,0.0,4.5020442009,0.0,183.521835327148,-0.0280794371,127.572158813477,10.1890001296997,0.329684108495712,55.9496688842773,2.0,0.6264661551,0.0,0.589924037456512,0.410075932741165,0.0,9.68548679351807,0.16870354115963,0.154303357,0.0,12.8206958770752,0.0,-17.3505897521973,-0.0070548556,2.0,-0.0557728186249733,39.6869316101074,0.0412116497755051,0.0,30.1712856292725,0.0,0.0,0.0,4.48262119293213,0.814749360084534,-5.39766407012939,6.07737922668457,57.6303558349609,0.0,0.0,57.0925369262695,0.543099999427795,0.0,0.0,0.294957607984543,0.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,9.6209774017334,53.7000007629,2.11999988555908,0.1526847035,0.234623789787292,8.9062271118,395.275146484375,1.56900000572205,0.0,0.112721316516399,0.229221642,2.14908504486084,0.2042932063,15.4399518967,0.8338931799,374.770629882812,-0.1665994078,70.7209167480469,34.0446014404297,0.149167090654373,304.049713134766,3.5387523174,5.2713150978,1.28761971,0.841251969337463,0.158748045563698,0.3731146157,5.70879507064819,1.06031811237335,4.0356302261,1.6650154591,21.5963172912598,1.546875,-15.2597503662109,0.0858691335,3.0,-0.0342537388205528,31.5055694580078,0.0484775044023991,3.0320484638,36.8560676574707,-0.0481136069,0.007133245,2.3014390469,22.977725982666,0.88727867603302,-6.7980899810791,34.0022735595703,50.2163963317871,0.8941739798,0.9647417665,166.957153320312,-1.02540004253387,0.6481041312,5.4165863991,1.05144512653351,1.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,8.78426837921143,40.4599990845,1.57000005245209,0.0,0.367468804121017,0.0,290.076721191406,1.20200002193451,0.0,0.26980721950531,0.2382253706,7.32556581497192,0.0,97.0651168823,2.5574369431,223.214309692383,-0.0544596799,174.046157836914,43.7966995239258,0.195151627063751,49.1681594848633,3.9200000763,4.8241295815,3.2793283463,0.561884045600891,0.438115954399109,0.7071067691,7.84858560562134,0.603925347328186,3.204957962,0.0,22.1121120452881,2.0,-34.6805686950684,0.0673163533,0.0,-0.0872993171215057,69.1416549682617,0.0556614957749844,3.6167619228,56.7926788330078,-0.3132918477,0.1813225001,1.892595768,13.5120697021484,0.73019278049469,-13.7772188186646,23.1719303131104,107.183738708496,0.7071067691,0.0,88.6742248535156,0.533599972724915,0.0,3.0,0.284728974103928,0.0
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,10.8647298812866,59.9700012207,2.45000004768372,0.0561312772,0.272582799196243,9.6611127853,462.640655517578,4.41499996185303,1.1110476255,0.0669858083128929,0.3079306185,3.57867336273193,0.0488124862,18.8544330597,0.5197093487,316.209747314453,-0.0920971483,179.646224975586,11.5378999710083,0.097555711865425,136.563522338867,6.8052930832,5.196978569,0.5700582266,0.637704849243164,0.362295180559158,0.2913300991,1.75456142425537,0.811752021312714,3.4618022442,0.5452485085,21.911060333252,4.0,-23.5231285095215,-0.0942024514,16.0,-0.0474394373595715,89.0786514282227,0.044188354164362,2.2541944981,45.4341888427734,-0.00621534,0.0071980306,1.3721615076,16.787691116333,0.933014214038849,-11.664083480835,35.6503105163574,33.2153129577637,0.8106172085,0.3256037533,156.794494628906,-0.801699995994568,0.2364352047,8.3695383072,0.642722904682159,0.0
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InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,4.88696050643921,26.0200004578,2.11999988555908,0.027777778,0.507396936416626,5.6568541527,318.938110351562,2.29999995231628,1.0,0.0582663230597973,0.026977282,10.0125293731689,0.043815285,8.3599882126,0.3035612106,240.599533081055,-0.0086592399,98.0717163085938,9.72420024871826,0.208197668194771,142.527801513672,2.5199999809,2.6100423336,0.2394111753,0.710422039031982,0.289577931165695,0.2628917098,4.95579671859741,0.423459768295288,1.9106836319,,14.4298057556152,1.7999999523,-9.68032264709473,-0.0044722264,7.0,-0.0285832416266203,33.2140731811523,0.0426071174442768,1.0773502588,24.11012840271,-0.0003433701,-1.36014486997738e-05,0.5664529204,9.17886257171631,0.941733658313751,-3.2784469127655,19.4211368560791,19.7331295013428,0.5773502588,0.0876305699,81.4841384887695,-0.107900001108646,0.1666666716,3.3019273281,0.0116424104198813,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,6.35684394836426,81.0699996948,1.67999994754791,0.0240562614,0.358369529247284,5.8538007736,356.870758056641,1.20899999141693,0.9654893875,0.0802474543452263,0.2727811337,4.26608991622925,0.0344681032,15.0433835983,0.4689796865,228.945526123047,-0.0849080533,159.061828613281,14.4237003326416,0.132277294993401,69.8836975097656,4.296875,3.2278366089,0.4928516746,0.590054631233215,0.409945398569107,0.254062295,0.798708975315094,0.571419537067413,2.1833629608,0.4192513227,16.3833065032959,2.493074894,-22.5608177185059,-0.0367883742,11.0,-0.0581453330814838,61.7171592712402,0.0422242172062397,1.4241033792,38.9441261291504,0.0276313797,-0.1123151183,0.8353117704,11.2576560974121,0.919752538204193,-8.75376319885254,22.2603435516357,31.1366024017334,0.9023689032,0.1983472854,88.8325500488281,-0.848299980163574,0.1554376185,1.6509636641,0.719612896442413,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,3.92199850082397,55.0499992371,1.78999996185303,0.027777778,0.445908278226852,4.2982797623,332.739959716797,2.23900008201599,0.8164966106,0.0312584191560745,0.2497704327,4.78750848770142,0.0237628296,13.6833953857,0.3470622897,188.597885131836,-0.0751471147,154.878601074219,10.2016000747681,0.201315388083458,33.7192878723145,4.1326532364,3.0284779072,0.4093296826,0.549085319042206,0.450914710760117,0.1607430875,0.60778534412384,0.426415383815765,1.9289586544,0.3451127112,11.4185352325439,2.2145328522,-17.914249420166,-0.0701965541,10.0,-0.052155677229166,53.1971588134766,0.0332440100610256,1.2818665504,29.33278465271,-0.0283223838,0.0949089006,0.7806075215,10.8244485855103,0.968741595745087,-6.15312337875366,20.4935512542725,10.7365322113037,0.6360827684,0.1277022064,64.778938293457,-0.0983999967575073,0.1070380881,3.9654064178,0.00968256033957005,0.0
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,18.1716079711914,63.9700012207,2.45000004768372,0.027777778,0.204955026507378,7.0948553085,624.522094726562,3.91400003433228,3.03957057,0.0939426645636559,0.5475044847,2.27054882049561,0.0252291188,37.9383811951,1.6272722483,473.713012695312,-0.3601723015,215.561340332031,61.6603012084961,0.182491928339005,258.151672363281,9.2091836929,7.9379148483,1.6212925911,0.687263369560242,0.312736630439758,1.6270407438,5.00848245620728,1.14934861660004,6.5553174019,1.3730441332,26.3633899688721,7.7051129341,-31.2904472351074,0.0953354836,7.0,-0.0453962162137032,148.580902099609,0.038248036056757,3.3336560726,57.6538352966309,0.1010771766,-0.3096605539,2.0128281116,35.6897621154785,0.906057357788086,-21.5677032470703,50.0242385864258,64.7522659301758,2.2918374538,0.6484103203,326.518218994141,1.7257000207901,0.1005922332,5.1520996094,2.97804045677185,0.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,10.5128231048584,55.0499992371,2.11999988555908,0.0518340394,0.305923640727997,13.0106897354,582.710876464844,4.76300001144409,0.0,0.0384865365922451,0.3158862889,7.13542079925537,0.0881382301,36.1089019775,0.9136033058,241.034439086914,-0.0732816905,365.000610351562,15.7361001968384,0.125786408782005,-123.966178894043,6.4378700256,5.6902980804,1.0667306185,0.397723585367203,0.602276384830475,0.5914160013,0.78325092792511,0.400227338075638,4.2714529037,1.1180598736,17.3468894958496,3.9958376884,-39.454776763916,-0.0794994906,16.0,-0.0651031211018562,221.203170776367,0.0286235734820366,2.6997411251,56.8016662597656,0.0107247615,-0.1033821627,1.7679128647,11.6644487380981,0.961513459682465,-23.9109783172607,33.6535491943359,23.3241901397705,1.3951681852,0.533206284,146.075317382812,1.2878999710083,0.2912333608,6.3942670822,1.65868639945984,0.0
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,9.13327884674072,,1.78999996185303,0.1527777761,0.259665191173553,9.2865495682,405.105895996094,2.81800007820129,0.0,0.0901599153876305,0.1646979004,9.96504497528076,0.1318788975,23.7566547394,0.9077461958,216.724563598633,-0.0735743344,228.525009155273,27.4890995025635,0.173182725906372,-11.8004360198975,4.8884296417,5.3741188049,1.2081537247,0.486748516559601,0.513251483440399,0.4631836116,6.78114748001099,0.530901372432709,4.215950489,1.1300729513,20.5127182006836,2.7654321194,-29.8346328735352,0.0330442712,9.0,-0.0670065432786942,101.750663757324,0.0460701584815979,3.1124646664,50.3473510742188,-0.0279342048,0.0070947744,2.2508580685,14.0348634719849,0.909840106964111,-13.2838582992554,29.6451377868652,40.1436653137207,1.1220084429,0.7364112735,96.4965209960938,0.546999990940094,0.2604914606,4.2514147758,0.299208998680115,0.1666666716
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,5.53060817718506,62.6800003052,1.67999994754791,0.1843327582,0.230439200997353,6.8715667725,363.941009521484,2.26799988746643,0.0,0.194385096430779,0.435002178,7.92767715454102,0.2785022259,47.1749382019,2.3341372013,215.09228515625,-0.2286222428,236.663269042969,68.1818008422852,0.273214757442474,-21.5709934234619,4.3491125107,6.5934071541,3.6075336933,0.476125359535217,0.523874640464783,3.5689816475,0.0,0.575672030448914,7.7773241997,4.6847147942,12.2424793243408,2.48828125,-35.4461708068848,0.0984530672,5.0,-0.0784631669521332,106.913948059082,0.0270997863262892,4.0324678421,47.6886520385742,-0.0228299685,-0.199142158,3.2421619892,16.1816558837891,0.80561488866806,-16.0130062103271,33.3183441162109,87.8145523071289,2.3538086414,1.465524435,97.1691360473633,3.23449993133545,0.6155961156,3.9654064178,10.4619903564453,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,11.2482633590698,61.2700004578,2.45000004768372,0.055555556,0.258128225803375,12.3619976044,390.652923583984,2.62400007247925,0.0,0.126208513975143,0.2138004601,3.6020872592926,0.0547554754,16.4944458008,0.447398454,302.250762939453,-0.0819087252,144.827209472656,10.0633001327515,0.103372484445572,157.423553466797,5.3650794029,4.6283330917,0.4563243091,0.676058292388916,0.323941737413406,0.3285328448,3.1192102432251,0.81161642074585,3.2401332855,0.496450454,25.1595115661621,3.5,-20.4375991821289,-0.0190132037,15.0,-0.0457137227058411,64.7490539550781,0.0562754459679127,1.9959017038,45.597110748291,-0.0098247714,-0.0827856585,1.2078207731,13.7144842147827,0.873791456222534,-9.13720035552979,32.1235160827637,56.425048828125,0.9855985641,0.312006712,135.129653930664,-1.65390002727509,0.2845177948,8.6919021606,2.73538517951965,0.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,15.3330144882202,20.2299995422,2.33999991416931,0.055555556,0.277961194515228,12.3619976044,587.241455078125,6.1100001335144,0.0,0.0977958664298058,0.2923800051,4.49629878997803,0.0907718539,59.3382377625,3.2610764503,217.519714355469,-0.0997495949,433.376708984375,37.0377998352051,0.225426197052002,-215.856994628906,6.01171875,7.4510746002,4.2751708031,0.33418482542038,0.66581517457962,2.4680533409,5.72110557556152,0.449751228094101,7.3760595322,5.0348815918,23.5567646026611,3.2766211033,-49.5591201782227,-0.0886950493,6.0,-0.0761397927999496,282.083374023438,0.0361912623047829,4.2586846352,73.1158828735352,0.0762806907,0.0340955593,2.7828052044,11.9388628005981,0.902204155921936,-32.2578544616699,42.3431358337402,63.6549835205078,2.6547005177,1.0295535326,141.582809448242,2.43160009384155,0.25,8.6919021606,5.91267871856689,0.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,2.54087424278259,32.6699981689,1.57000005245209,0.0500000007,0.443878471851349,0.0,316.137817382812,0.46000000834465,0.0,0.0,0.0585289784,4.44492197036743,0.0204124153,8.4944448471,0.1822461784,233.549133300781,-0.0315862894,82.5886840820312,23.9046993255615,0.122495785355568,150.96044921875,2.34375,2.5150296688,0.2077350318,0.738757371902466,0.261242657899857,0.1000000015,2.75592517852783,0.271148979663849,1.7424196005,0.0408248305,8.03723526000977,1.185185194,-8.8960132598877,0.0324511193,3.0,-0.0281396694481373,26.1094055175781,0.0254232008010149,1.1979255676,16.9332485198975,-0.0246056914,-0.0055236262,0.7820879817,10.3636560440063,1.0,-2.8123664855957,15.3763437271118,0.0,0.2041241527,0.0408248305,73.8337173461914,-0.666599988937378,0.1020620763,4.2426404953,0.444355547428131,1.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,12.2363586425781,46.5299987793,2.33999991416931,0.3630804121,0.224032878875732,8.6646566391,511.287170410156,3.59400010108948,2.0078897476,0.161692067980766,0.4441135526,3.4835901260376,0.3321371675,35.7489128113,2.3336129189,325.506774902344,-0.1889065951,284.397003173828,44.3660011291504,0.198114201426506,41.1097602844238,4.8355555534,6.3803915977,2.1351690292,0.533701837062836,0.466298162937164,2.2588527203,0.112147636711597,0.78445440530777,6.5466895103,2.2056624889,20.0627689361572,3.3217992783,-43.3070755004883,-0.1510791332,7.0,-0.0710064098238945,173.454803466797,0.0328949727118015,3.6277871132,63.3698463439941,0.1687246114,-0.0056640813,1.9515814781,19.0188980102539,0.838307917118073,-26.4131488800049,38.9811019897461,98.616600036621,2.8782706261,0.6541290879,198.527801513672,1.23710000514984,0.6119661927,4.2514147758,1.53041636943817,0.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,4.04700517654419,0.0,1.89999997615814,0.032075014,0.178326770663261,3.0418217182,376.589324951172,4.9539999961853,0.0,0.0244404431432486,0.1196620241,9.68077564239502,0.016037507,33.1382598877,1.4931596518,135.293472290039,-0.0779963434,250.730438232422,20.9389991760254,0.469980090856552,-115.436973571777,2.9387755394,3.8615236282,1.4743660688,0.350479513406754,0.649520516395569,1.7765505314,4.43407201766968,0.218893259763718,4.1450166702,1.2384169102,10.4838199615479,2.2857143879,-24.4692134857178,0.0218921471,6.0,-0.06338781863451,96.7879486083984,0.027158472687006,1.7557696104,34.9530334472656,-0.0036039925,-0.000121257,1.005099535,6.72603511810303,0.975559532642365,-9.4457015991211,22.1939659118652,9.43459510803223,1.5103629827,0.2210572511,52.2265167236328,1.68819999694824,0.0510310382,6.0836434364,2.85001921653748,0.0
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InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,13.7488708496094,107.5899963379,1.57000005245209,0.0645284727,0.14510703086853,5.5662636757,404.00048828125,1.34500002861023,0.0,0.217847362160683,0.6178927422,2.62412714958191,0.0581285208,28.4405288696,0.5439435244,330.601318359375,-0.3491937518,185.922546386719,64.0654983520508,0.167336493730545,144.678756713867,9.2091836929,6.5080428123,0.640296638,0.640050411224365,0.359949588775635,0.5043393373,0.0,1.53679025173187,4.628487587,0.5511193871,26.6180744171143,9.5857992172,-41.1763610839844,0.0281930827,7.0,-0.079718217253685,96.0334396362305,0.0515330955386162,2.700347662,67.79443359375,0.1155016199,-0.2603615522,1.7373263836,27.6799335479736,0.782152652740479,-21.2685737609863,41.1020660400391,112.523361206055,2.6658318043,0.5607455373,170.763473510742,-0.522899985313416,0.1659636497,6.3598527908,0.273424416780472,1.2164404392
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,4.4210090637207,38.0499992371,1.67999994754791,0.0,0.392471015453339,0.0,268.070007324219,0.560000002384186,0.0,0.0985461175441742,0.025823677,8.93528175354004,0.0,6.7199759483,0.0,257.691955566406,-0.0078786593,39.6832237243652,25.0181999206543,0.203650787472725,218.008728027344,5.0,2.3493351936,0.0,0.866555035114288,0.133444979786873,0.0,4.09970712661743,0.598299443721771,1.3076775074,0.0,14.8667726516724,5.3333334923,-8.50789356231689,-0.0044085309,2.0,-0.0286099668592215,11.8008060455322,0.0499933212995529,0.6746676564,23.3746662139893,-0.0005869415,-3.67218563042115e-05,0.2788387537,11.7984838485718,0.901453912258148,-2.53003644943237,17.2415161132812,29.3051681518555,0.0,0.0,76.6311874389648,-1.52900004386902,0.0,2.3811016083,2.33784103393555,0.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,3.92042517662048,12.529999733,2.00999999046326,1.2199748755,0.291356205940247,4.0,457.430816650391,3.00500011444092,0.0,0.0663794651627541,0.4194590449,9.47573852539062,3.1871044636,66.0509872437,9.8879871368,151.557830810547,-0.0746468827,338.395843505859,76.1249008178711,0.181461408734322,-186.838027954102,2.6869835854,8.5169315338,17.6573753357,0.309330940246582,0.690669059753418,2.9140188694,0.0,0.391043245792389,9.5818338394,29.6060199738,8.00162410736084,0.7977839112,-54.405876159668,-0.1003693193,2.0,-0.111042901873589,165.798294067383,0.0163313895463943,10.0797109604,62.4075012207031,-0.0783612952,0.0778457895,8.3437004089,13.1816558837891,0.933620512485504,-26.6563587188721,40.3363456726074,32.5228652954102,2.8974647522,5.0557460785,74.2563171386719,2.33809995651245,3.6910171509,0.0,5.46671152114868,0.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,2.97670221328735,13.1400003433,1.78999996185303,0.0,0.838823616504669,0.0,244.271362304688,1.01800000667572,0.0,0.107117362320423,0.1680220217,24.5815162658691,0.0,5.7744688988,0.0,202.507553100586,-0.0895852074,71.0685577392578,1.61909997463226,0.210752800107002,131.438995361328,1.4400000572,1.4714045525,0.0,0.740223824977875,0.259776204824448,0.0,6.10759115219116,0.31154876947403,0.793148458,0.0,10.8807096481323,0.6399999857,-12.5798635482788,0.0055741915,5.0,-0.045983050018549,19.4426612854004,0.0397721491754055,0.4253807962,23.4605731964111,0.0,0.0,0.2268045992,8.47524166107178,0.892882645130157,-3.44155025482178,11.8427581787109,29.3047523498535,0.0,0.0,55.4012298583984,-0.154100000858307,0.0,4.2426404953,0.0237468108534813,0.0
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%2C21-22H2,21.4958076477051,75.8899993896,3.22000002861023,0.0833333358,0.198703557252884,27.5189113617,525.205688476562,4.1710000038147,0.0,0.14980211853981,0.0904344842,3.78643989562988,0.0876305699,23.0799636841,1.0736287832,394.316375732422,-0.0286737103,223.428833007812,43.4127006530762,0.122992366552353,170.887557983398,7.7134985924,7.041451931,1.4311726093,0.638315558433533,0.361684441566467,0.5882834196,4.76691722869873,0.971567511558533,5.1963672638,1.7634316683,34.7972068786621,4.3083901405,-33.7909088134766,-0.0131193269,22.0,-0.0547003969550133,138.022079467773,0.0563293844461441,3.5722928047,68.5881118774414,-0.0053476752,-0.0140468339,2.4364669323,17.264518737793,0.850197911262512,-20.8741703033447,48.0754814147949,92.539535522461,1.4771364927,0.9128322005,243.587051391602,-0.806599974632263,0.3943375647,17.5260677338,0.650603532791138,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,8.19965648651123,96.9800033569,1.12999999523163,0.0,0.324373096227646,0.8164966106,211.760955810547,-0.857999980449677,0.0,0.396245777606964,0.2552207112,5.73665952682495,0.0,12.4033708572,0.2035616487,215.545166015625,-0.1316928566,135.195159912109,29.1236000061035,0.192047834396362,80.3500061035156,4.8395061493,2.2122433186,0.1516061872,0.614543437957764,0.385456562042236,0.1207106784,3.50903391838074,0.747061491012573,1.2520053387,0.0591247007,23.3781394958496,3.555555582,-34.6532402038574,0.0570121109,6.0,-0.0988002717494965,47.4183921813965,0.066653698682785,0.6548522115,58.031379699707,-0.0194794685,-0.1179178804,0.2801177204,9.27044868469238,0.603754222393036,-12.1542882919312,15.6535511016846,138.979370117188,0.5,0.0,75.6003799438477,-0.114100001752377,0.0,1.0,0.0130188101902604,1.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,7.31191825866699,41.4599990845,2.45000004768372,0.0598527938,0.30444672703743,10.1704950333,459.473602294922,4.23400020599365,0.0,0.0117821954190731,0.1100583524,1.6678055524826,0.0423489958,16.4944458008,0.3922787607,235.800323486328,-0.0166268162,229.151428222656,4.74289989471436,0.157541796565056,6.64889430999756,5.9149999619,4.6382317543,0.4546884894,0.507150113582611,0.492849916219711,0.241202265,2.20609831809998,0.431068390607834,3.1291866302,0.4623869359,15.7261877059937,3.5,-15.6434535980225,-0.0247409437,15.0,-0.0336453281342983,106.544357299805,0.0338232666254044,2.0351781845,31.3696403503418,-0.0076889838,-0.0368259773,1.2937743664,12.55006980896,0.98821783065796,-7.27345132827759,30.7899303436279,5.47815227508545,0.612372458,0.3471722901,109.635772705078,-0.443699985742569,0.1900199205,11.3306121826,0.196869686245918,0.0
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,11.1020450592041,68.1399993896,1.78999996185303,0.032075014,0.262751519680023,3.5814652443,282.937805175781,3.25300002098083,0.0,0.287441968917847,0.1539541334,8.50801753997803,0.016037507,12.8544330597,0.1658425629,233.382446289062,-0.0955063999,163.690887451172,14.2775001525879,0.173533409833908,69.6915435791016,4.7928996086,3.1342904568,0.1662546098,0.587756514549255,0.412243485450745,0.1392350346,2.87604546546936,0.749804079532623,1.9646321535,0.1518551111,27.9596843719482,3.7869822979,-27.2332534790039,-0.017123593,11.0,-0.0685849487781525,64.9972915649414,0.0704144090414047,1.0990283489,55.1929359436035,0.0571937189,-0.0120377261,0.6528558135,9.83886337280273,0.712558031082153,-10.8135986328125,22.4231376647949,114.135543823242,0.612372458,0.1233762875,92.6699447631836,-0.494899988174438,0.0721687824,6.0836434364,0.244926005601883,0.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,6.39740419387817,18.4599990845,2.33999991416931,0.0580769517,0.338667839765549,8.8311405182,370.047058105469,3.2960000038147,0.6694329381,0.121791787445545,0.3440923393,8.77683734893799,0.0647992268,13.5489377975,0.4732709825,299.633514404297,-0.2563486099,121.732444763184,21.1478004455566,0.170934543013573,177.901077270508,3.8062283993,4.2842926979,0.6438125968,0.711100459098816,0.288899570703506,0.2357022613,0.741841197013855,0.662513554096222,2.9376137257,0.5959459543,15.1825361251831,1.8595041037,-19.6614322662354,0.0865051746,8.0,-0.0466611795127392,51.2939109802246,0.03603171184659,1.9756555557,34.8439674377441,-0.0020131671,-0.0001866357,1.3851307631,16.9504833221436,0.878208220005035,-8.28465843200684,27.2055168151855,51.3189125061035,0.5374574661,0.4485070109,126.25537109375,-0.476999998092651,0.3103012145,5.575545311,0.227529004216194,0.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,10.1294641494751,80.9199981689,1.46000003814697,0.0,0.212026298046112,3.6144080162,287.781829833984,-0.272000014781952,0.0,0.356539040803909,0.4430367947,6.39452600479126,0.0,101.6140594482,1.0050933361,221.901000976562,-0.0266477242,225.339553833008,50.472599029541,0.114851489663124,-3.43855500221252,5.6122450829,5.6267523766,1.1062556505,0.496155798435211,0.503844201564789,0.3829511106,1.50158333778381,0.908788442611694,3.7194476128,1.0867909193,22.6488056182861,3.515625,-54.9596176147461,-0.2430611849,0.0,-0.122886039316654,100.780982971191,0.0506412163376808,2.7813177109,77.6084213256836,0.0010676476,0.0024790815,1.4037736654,15.6984844207764,0.643460929393768,-24.5801696777344,27.8695163726807,159.458724975586,0.8563047051,0.356231004,99.2431259155273,-0.241999998688698,0.0,0.200000003,0.0585639998316765,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,2.56191253662109,0.0,1.67999994754791,0.0,0.547146081924438,0.0,326.446563720703,1.86199998855591,0.0,0.0,0.0276564416,42.8673248291016,0.0,11.7127532959,0.0,199.259674072266,-0.0138107101,127.186889648438,20.6812992095947,0.3219895362854,72.0727844238281,3.0,1.5653373003,0.0,0.610389888286591,0.389610141515732,0.0,7.62168312072754,0.155353292822838,0.7112978101,0.0,7.84787702560425,4.0,-13.5770568847656,0.0040862467,2.0,-0.0415904447436333,41.5197219848633,0.0240403115749359,0.3779644668,21.424934387207,-0.0041037574,0.0,0.0,5.88603496551514,1.0,-4.43218374252319,10.7939653396606,0.0,0.0,0.0,65.0476303100586,1.20179998874664,0.0,1.0,1.44432318210602,0.0
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%2C1H3,14.6299896240234,96.3000030518,2.67000007629395,0.2253660858,0.153866082429886,17.0301761627,471.406982421875,0.137999996542931,3.4945671558,0.218258932232857,0.8525502682,4.77630519866943,0.3014872968,30.0068016052,2.3388261795,433.367004394531,-0.4332011938,169.654891967773,88.9273986816406,0.11800279468298,263.712097167969,7.9349999428,8.3823356628,3.0531356335,0.718658804893494,0.281341165304184,1.0305105448,0.0,1.83033883571625,6.6400122643,3.015273571,24.2611255645752,3.7040815353,-36.9467124938965,-0.0233081151,5.0,-0.0612692721188068,102.305610656738,0.0402325801551342,5.2084999084,61.207836151123,0.0416607372,0.0394603759,3.5965533257,32.8717613220215,0.781741082668304,-22.2796764373779,52.9282379150391,131.61491394043,2.1144943237,1.3940523863,261.329772949219,0.235100001096725,0.5941160321,6.7906446457,0.0552720092236996,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,7.65745162963867,115.1399993896,1.35000002384186,0.0,0.160442620515823,4.326748848,98.8453063964844,-1.79100000858307,0.0,0.733358860015869,0.7227678895,5.13580751419067,0.0,18.0068016052,0.3237733543,162.232833862305,-0.3522323966,208.472579956055,38.2419013977051,0.132578030228615,-46.2397613525391,6.4533333778,3.2925362587,0.4439505041,0.437632739543915,0.562367260456085,0.3517630398,1.92209351062775,0.901557981967926,2.3263776302,0.307429105,20.6564331054688,8.3333330154,-61.7356147766113,-0.2413890511,3.0,-0.166535511612892,77.2819137573242,0.0557219609618187,1.0766016245,82.3920440673828,0.632417202,-0.1229046434,0.74156636,14.6928634643555,0.266641110181808,-22.8857269287109,22.4731369018555,271.860107421875,1.428869009,0.1227291152,60.1405868530273,-1.31159996986389,0.0,1.5,1.72029459476471,0.0
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,13.8172521591187,92.5,2.33999991416931,0.0481125228,0.226853340864182,15.008058548,312.210266113281,1.63199996948242,0.0,0.329470932483673,0.2237230837,7.50067043304443,0.0733506158,18.268913269,0.8526150584,281.006805419922,-0.0484069698,184.61100769043,13.5733995437622,0.137753054499626,96.3957748413086,5.1041665077,4.7506318092,0.868088901,0.603513836860657,0.396486163139343,0.4624327719,2.31600856781006,0.954470872879028,3.5471897125,0.9890214801,29.6750926971436,2.8311111927,-40.8525657653809,-0.1020797789,16.0,-0.0877384096384048,85.9581756591797,0.0637327283620834,2.3942070007,70.5276565551758,0.0427583903,0.0119159818,1.4464733601,11.7984838485718,0.670529067516327,-19.0216808319092,32.9255142211914,153.407531738281,1.2761423588,0.502102375,130.841766357422,-2.4203999042511,0.3507329524,5.4696316719,5.85833597183228,0.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,6.62598609924316,18.4599990845,2.33999991416931,0.0580769517,0.321401596069336,8.8311405182,335.710693359375,2.9300000667572,0.6694329381,0.132213741540909,0.3455500603,8.38428783416748,0.0647992268,13.5489377975,0.4579790533,260.674194335938,-0.2565073073,126.184524536133,22.3738994598389,0.162219822406769,134.489685058594,3.8062283993,3.8936824799,0.5921170115,0.67382276058197,0.326177269220352,0.2357022613,0.64280092716217,0.661508500576019,2.6804130077,0.5439386964,17.1276626586914,1.8595041037,-21.002513885498,0.0878866985,8.0,-0.0542898811399937,48.8155860900879,0.0442736893892288,1.8170202971,38.1301765441895,0.0007842931,-0.0098776864,1.2345870733,14.7640695571899,0.867786228656769,-8.1250057220459,25.8719291687012,51.1480407714844,0.5374574661,0.3858994246,100.844093322754,0.726000010967255,0.3103012145,5.575545311,0.527076005935669,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,5.93709993362427,29.2600002289,2.11999988555908,0.0,0.322016716003418,0.0,385.563415527344,1.31500005722046,0.0,0.0523379966616631,0.0538135991,5.72844219207764,0.0,10.7199764252,0.1825741827,367.386077880859,-0.0235660188,39.4714279174805,41.0503005981445,0.164783552289009,327.914672851562,7.1111111641,4.3048682213,0.1936491728,0.902984619140625,0.0970153585076332,0.1290994436,4.03540229797363,0.752423584461212,2.7430756092,0.2203865349,14.5925779342651,7.0,-6.78312683105469,-0.0054085972,2.0,-0.0166719947010279,16.0592479705811,0.035866554826498,1.5977611542,21.3757038116455,0.0014878319,0.000510912,0.8342121243,21.8641395568848,0.947661995887756,-2.75976610183716,29.6158599853516,21.2941074371338,0.2886751294,0.2140155882,149.47380065918,-1.6085000038147,0.0,6.1204638481,2.58727216720581,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,16.8753356933594,74.2200012207,2.77999997138977,0.166238144,0.170732736587524,18.3096237183,417.140869140625,1.72200000286102,2.4911732674,0.266828656196594,0.8549684882,4.79420232772827,0.2456454039,28.6468143463,1.6596895456,381.533813476562,-0.3427821398,187.420303344727,35.6242980957031,0.103427432477474,194.113525390625,6.0205516815,7.4696249962,2.5375342369,0.67058801651001,0.32941198348999,0.6923378706,2.2468421459198,1.41225242614746,5.752863884,3.1051435471,29.6602745056152,2.3333332539,-41.2462196350098,0.0621128529,18.0,-0.0724948048591614,106.633560180664,0.0521312206983566,4.5042905807,70.906494140625,-0.5452412963,0.6631947756,3.4317073822,21.7404842376709,0.733171343803406,-23.4672069549561,44.4935150146484,151.813262939453,1.7003178596,1.5224833488,217.075256347656,-1.46529996395111,1.0178195238,3.6358773708,2.14710402488708,0.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.48615288734436,0.0,2.33999991416931,0.032075014,0.139904662966728,3.9654064178,330.109893798828,4.9539999961853,0.5,0.0,0.0,4.71219968795776,0.0226804614,8.0,0.2539339066,238.940246582031,0.0,91.1696395874023,10.3505001068115,0.140554934740067,147.770599365234,3.1111111641,2.9713437557,0.2539339066,0.723820328712463,0.276179671287537,0.1178511307,2.75489544868469,0.319431096315384,1.8391519785,,10.560583114624,1.7999999523,-5.45371675491333,0.0,6.0,-0.0165209136903286,30.0959987640381,0.0319911129772663,1.2510730028,16.0142993927002,0.0,0.0,0.7137128115,10.9320697784424,1.0,-1.80032575130463,20.7479305267334,0.0,0.2041241527,0.1239283383,78.8765335083008,0.30689999461174,0.0721687824,7.7323160172,0.0941876098513603,0.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,5.58557796478271,20.2299995422,2.23000001907349,0.0,0.525565028190613,3.4941356182,329.307891845703,2.85500001907349,0.7071067691,0.11743700504303,0.0831926763,8.4266996383667,0.0,9.7744693756,0.4397487938,339.733520507812,-0.0340108722,33.3932571411133,35.0635986328125,0.278763711452484,306.340270996094,6.125,3.9551861286,0.4022364616,0.910504281520844,0.0894957333803177,0.2041241527,7.74553155899048,0.685046494007111,2.5990765095,0.2497676909,14.969651222229,4.5,-7.43750333786011,-0.0063788388,0.0,-0.0199329126626253,12.4599180221558,0.0401194766163826,1.8014749289,22.407154083252,-0.0011655277,-4.08006890211254e-05,0.9173099399,19.6777267456055,0.88256299495697,-2.7751317024231,26.8842735290527,43.8188934326172,0.2041241527,0.2088872939,126.763679504395,-1.26059997081757,0.0,4.6105394363,1.58911240100861,0.0
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,3.00957536697388,37.2999992371,1.12999999523163,0.0,0.361522018909454,0.0,186.786529541016,1.02999997138977,0.0,0.372018247842789,0.3770618737,8.8646297454834,0.0,31.6871986389,0.9801744223,43.7275657653809,-0.1289126873,253.711868286133,28.1583003997803,0.390266239643097,-209.984298706055,1.8518518209,2.3785710335,0.3117865622,0.14701335132122,0.852986633777618,1.7388607264,0.0,0.13294181227684,3.0841441154,0.0,10.1182794570923,2.6666667461,-38.8175201416016,-0.1866366863,3.0,-0.130505636334419,75.4639129638672,0.034017950296402,0.7275019288,48.9357986450195,0.1270184368,0.0,0.0,3.31120705604553,0.627981722354889,-11.5458612442017,12.3307933807373,110.652900695801,1.6547005177,0.0,13.0063028335571,1.44840002059937,0.0,0.0,2.09786248207092,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.71557378768921,12.8900003433,1.89999997615814,0.0286887661,0.643164932727814,0.0,220.727813720703,1.39999997615814,0.0,0.112080216407776,0.0639998093,17.9198608398438,0.0,6.3599882126,0.0,172.517028808594,-0.0352250934,76.0727844238281,0.0,0.203332528471947,96.4442443847656,2.2222223282,1.8497310877,0.0,0.693982720375061,0.306017309427261,0.0,5.70363140106201,0.28487166762352,1.0245639086,0.0,10.9239139556885,1.3333333731,-9.66588306427002,0.0005251389,6.0,-0.0388828590512276,18.9109191894531,0.0439435318112373,0.5664874315,20.5897979736328,0.0027000501,0.0,0.3126020133,6.78603506088257,0.887919783592224,-2.40283989906311,13.2339649200439,27.8619995117188,0.0,0.0,42.8859748840332,0.0,0.0,6.0836434364,0.0,0.0
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,8.70551872253418,26.0200004578,2.55999994277954,0.055555556,0.339121103286743,14.0599384308,361.420623779297,4.11100006103516,0.0,0.159282729029655,0.1120929196,6.98157072067261,0.0543142967,15.8620319366,0.5687505603,259.432647705078,-0.0352818109,170.462921142578,5.09460020065308,0.139150008559227,88.9697418212891,4.6799998283,4.3703918457,0.6301121712,0.603478312492371,0.396521687507629,0.3258858025,4.25418710708618,0.53820788860321,3.1289014816,0.6682991385,20.2503108978271,2.75,-20.3310012817383,-0.0192091558,13.0,-0.04729288443923,73.28125,0.047105185687542,2.0882387161,40.5813102722168,-0.0014599584,0.0004186435,1.3179084063,11.4750699996948,0.840717256069183,-8.74020767211914,29.4449291229248,68.4749374389648,0.9106836319,0.4227760136,111.528953552246,-0.27020001411438,0.2628917098,9.9074840546,0.0730080381035805,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,2.38891243934631,0.0,1.24000000953674,0.0,0.36738058924675,0.0,272.44921875,2.41199994087219,0.0,0.0711888447403908,0.129209727,24.9667930603027,0.0,62.6835975647,0.0,52.494312286377,-0.0963552892,240.836822509766,24.172700881958,0.710292398929596,-188.342498779297,1.3333333731,2.4432008266,0.0,0.178959220647812,0.821040749549866,1.4578629732,14.8322582244873,0.0607511959969997,3.3137359619,0.0,8.14408111572266,,-26.8638191223145,0.0317504257,0.0,-0.0915818884968758,70.6449356079102,0.0277641210705042,0.0,35.0079002380371,0.0,0.0,0.0,3.22320699691772,0.928811132907867,-7.87999439239502,9.83679294586182,20.8819046020508,0.5773502588,0.0,15.3982152938843,1.82099997997284,0.0,0.0,3.31604099273682,0.0