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

SMILES,TopoPSA,ATSp5,PetitjeanNumber,khs.sssN,MDEN-22,WPOL,khs.sBr,MDEN-23,Zagreb,SP-0,khs.dsCH,SP-1,SC-3,khs.aaCH,khs.dsN,MDEC-22,SC-4,SP-2,SC-5,khs.aaN,SP-3,khs.ssCH2,MDEC-23,SC-6,SP-4,MDEC-24,topoShape,SP-5,SP-6,VPC-4,khs.ssO,khs.sCl,SP-7,VPC-5,VPC-6,khs.aaaC,C4SP3,ATSc1,Kier1,ATSc2,MDEO-11,khs.ssS,SPC-4,Kier2,ATSc3,MDEO-12,SPC-5,Kier3,ATSc4,MDEN-33,VCH-5,SPC-6,khs.sOH,ATSc5,VCH-6,khs.tsC,VCH-7,ECCEN,VP-0,VP-1,khs.ssssC,khs.tN,MDEC-33,VC-3,khs.sNH2,VP-2,VC-4,MDEC-34,VP-3,VC-5,VP-4,VC-6,khs.sCH3,khs.aasC,VP-5,VP-6,MDEN-11,C3SP2,VP-7,MDEN-12,C3SP3,MDEN-13,MDEO-22,SCH-5,geomShape,SCH-6,fragC,MDEC-11,khs.dssC,SCH-7,MDEC-12,MDEC-13,VAdjMat,MDEC-14,khs.sssCH,ATSm1,WPATH,C1SP1,khs.ssNH,ATSm2,C1SP2,ATSp1,ATSm3,MDEC-44,C1SP3,ATSp2,ATSm4,C2SP1,ATSp3,khs.sF,ATSm5,khs.dO,khs.ddsN,C2SP2,ATSp4,C2SP3
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InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,40.4599990844727,60.4979057312012,0.25,,0.0,8.0,,0.0,36.0,5.98312759399414,0.0,3.80453038215637,0.471404522657394,4.0,,3.96540641784668,0.0,3.23902487754822,0.16666667163372,,2.54033637046814,0.0,4.29827976226807,0.0,1.50166130065918,0.0,0.333333343267441,1.02437734603882,0.333333343267441,0.206806227564812,,,0.0833333358168602,0.16243277490139,0.137870818376541,0.0,0.0,0.121545106172562,6.125,-0.0249763056635857,0.333333343267441,,1.13807117938995,2.51999998092651,-0.0598856881260872,0.0,1.04044008255005,1.48760330677032,0.0249763056635857,0.0,0.0,1.13807117938995,,-0.000886865018401295,0.0277777779847383,0.0,0.0248451996594667,54.0,4.20382833480835,2.27456378936768,0.0,,1.0,0.129099443554878,,1.48871433734894,0.0,0.0,0.881731867790222,0.0166666675359011,0.464163094758987,0.0,0.0,2.0,0.259390205144882,0.0496903993189335,0.0,0.0,0.00555555569007993,0.0,0.0,0.0,0.0,0.0,0.462234050035477,0.0833333358168602,140.020004272461,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,9.54893779754639,60.0,0.0,,8.66418361663818,0.0,310.432037353516,11.3283681869507,0.0,0.0,331.359985351562,10.1028366088867,0.0,393.240386962891,,2.66418385505676,,,6.0,277.594329833984,0.0
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InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,41.8199996948242,1035.12072753906,0.461538463830948,,0.0,21.0,,0.0,82.0,13.9244394302368,0.0,9.23638248443604,0.741581618785858,4.0,1.0,14.6996955871582,0.0,7.34416103363037,0.0833333358168602,,5.01911878585815,7.0,7.8262038230896,0.0,3.94392991065979,0.0,0.857142865657806,3.0041675567627,1.78693354129791,0.319223135709763,,,1.151740193367,0.432943671941757,0.463865697383881,0.0,0.0,0.278708189725876,17.0526313781738,-0.146171599626541,0.0,,1.15688526630402,10.7479343414307,-0.0354526564478874,0.200000002980232,1.85069835186005,8.0,0.0979612991213799,0.0,0.0,2.47696924209595,,-0.0950894504785538,0.0277777779847383,0.0,0.0237628296017647,386.0,12.0618238449097,7.1980767250061,0.0,0.0,1.65096366405487,0.22347529232502,0.0,4.74297046661377,0.0,0.0,2.90296697616577,0.0152145158499479,1.91042149066925,0.0,2.0,2.0,1.21117663383484,0.646665751934052,0.0,0.0,0.370756596326828,0.0,0.0,0.0,0.0,0.0,0.752095997333527,0.0833333358168602,1594.03002929688,0.0769230797886848,1.0,0.117851130664349,3.61924481391907,1.23798990249634,5.24792766571045,0.0,0.0,20.9089260101318,894.0,0.0,0.0,20.3286457061768,1.0,984.041931152344,24.3803901672363,0.0,3.0,1040.23107910156,23.214204788208,0.0,1213.06457519531,,21.9928302764893,,,6.0,1165.58325195312,6.0
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InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,25.7800006866455,120.459175109863,0.25,0.0,0.5,7.0,3.0,0.0,38.0,6.14626455307007,0.0,3.69837737083435,0.760079681873322,0.0,0.0,0.0,0.0,3.5311439037323,0.16666667163372,0.0,2.51971244812012,0.0,0.0,0.0,1.83019411563873,0.0,0.333333343267441,0.849515795707703,0.0962250456213951,2.31833243370056,0.0,0.0,0.0,2.97789216041565,4.05593919754028,0.0,0.0,0.226065590977669,6.125,-0.172798112034798,0.0,0.0,1.41023671627045,2.08264470100403,0.0812896341085434,0.0,1.74368977546692,1.25,-0.0416566878557205,0.0,0.0481125228106976,1.61931610107422,0.0,0.0201323684304953,0.283473342657089,0.0,0.556730628013611,51.0,8.62393379211426,4.88971424102783,0.0,0.0,1.88988161087036,0.938127040863037,0.0,4.38809823989868,0.0,0.0,3.69212532043457,0.321428567171097,2.60953259468079,0.0,0.0,0.0,1.30925416946411,0.185576871037483,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0962250456213951,0.512777030467987,0.288675129413605,113.050003051758,0.0,0.0,0.288675129413605,0.0,0.0,4.0,0.0,3.0,138.494247436523,59.0,0.0,2.0,25.622766494751,0.0,740.877014160156,50.0307159423828,0.0,2.0,814.04443359375,86.3852996826172,0.0,1034.06103515625,0.0,88.5161819458008,0.0,0.0,0.0,557.648315429688,0.0
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,49.689998626709,640.563598632812,0.5,0.0,0.0,18.0,,0.0,74.0,10.6733617782593,0.0,7.23718357086182,0.985598564147949,8.0,0.0,8.69190216064453,0.0,6.48749780654907,0.0,0.0,4.93752384185791,0.0,12.3619976043701,0.0,3.60103964805603,0.0,1.0,3.21497464179993,1.65425360202789,0.397308826446533,1.0,,1.06531405448914,0.416819870471954,0.447082191705704,0.0,0.0,0.227745860815048,11.484375,-0.081594318151474,0.100000001490116,,1.62954914569855,5.36507940292358,-0.0167389214038849,0.400000005960464,1.96420383453369,3.5,-0.0170879382640123,0.0,0.0,2.76322031021118,2.0,-0.103683143854141,0.0555555559694767,0.0,0.0475256592035294,240.0,7.92147779464722,4.49819612503052,0.0,0.0,1.53261888027191,0.285153955221176,0.0,3.0898642539978,0.0,0.0,1.90914392471313,0.0,1.16444194316864,0.0,0.0,4.0,0.784001350402832,0.28869241476059,0.0,0.0,0.14853872358799,0.0,0.0,0.0,0.0,0.0,0.761101901531219,0.16666667163372,466.029998779297,0.0,0.0,0.284517794847488,0.0,0.0,4.90689039230347,0.0,0.0,17.3234062194824,404.0,0.0,0.0,17.3283672332764,0.0,757.068176269531,23.6567363739014,0.0,0.0,845.770385742188,20.6567363739014,0.0,1080.40161132812,0.0,13.3283681869507,0.0,0.0,12.0,928.997131347656,0.0
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InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,26.2999992370605,337.951782226562,0.428571432828903,,0.0,13.0,,0.0,50.0,8.26758480072021,0.0,5.23638200759888,0.6910440325737,4.0,,3.30192732810974,0.0,4.40548419952393,0.117851130664349,,3.509202003479,0.0,7.06555128097534,0.0,2.18823194503784,0.0,0.75,1.62847018241882,0.959815144538879,0.472263514995575,,,0.396574229001999,0.436471730470657,0.440813153982162,0.0,0.0,0.305643141269684,9.09090900421143,-0.206847339868546,0.0,,1.49750399589539,4.13265323638916,0.0992873162031174,0.5,1.6887115240097,2.5,-0.0288956817239523,0.0,0.0,1.85322630405426,,0.000288777780951932,0.0277777779847383,0.0,0.0453859269618988,113.0,6.75979089736938,3.45481038093567,0.0,0.0,1.31037068367004,0.313982248306274,0.0,2.43491053581238,0.0,0.0,1.51729559898376,0.0138888889923692,0.829810678958893,0.0,1.0,2.0,0.554462015628815,0.241227939724922,0.0,1.0,0.0808981508016586,0.0,0.0,0.0,0.0,0.0,0.901418924331665,0.0833333358168602,214.029998779297,0.0,1.0,0.131445854902267,0.894427180290222,0.908560276031494,4.45943164825439,0.0,0.0,20.2616920471191,160.0,0.0,0.0,13.9480133056641,1.0,539.812255859375,19.3421268463135,0.0,0.0,587.377868652344,18.5639343261719,0.0,724.135009765625,,11.2801055908203,,,5.0,607.418395996094,0.0
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,35.5299987792969,347.950439453125,0.428571432828903,0.0,0.0,11.0,0.0,0.0,54.0,8.97469139099121,0.0,5.69837713241577,0.773159742355347,0.0,0.0,3.30192732810974,0.0,4.94913339614868,0.235702261328697,0.0,3.64307284355164,4.0,4.06965494155884,0.0,2.1309654712677,0.0,0.75,1.13915002346039,0.797245919704437,0.459708988666534,2.0,0.0,0.461675941944122,0.387211829423904,0.202289432287216,0.0,0.0,0.445106387138367,10.0833330154419,-0.265867084264755,0.0,0.0,1.64011943340302,4.88888883590698,0.0227506589144468,0.63245552778244,1.18986868858337,3.515625,0.107959978282452,0.0,0.0833333358168602,0.985059142112732,0.0,-0.170092031359673,0.0589255653321743,0.0,0.0240562614053488,136.0,7.33762884140015,4.14135074615479,0.0,0.0,1.31037068367004,0.336294502019882,0.0,3.01381969451904,0.0,0.0,1.77277231216431,0.0294627826660872,1.06761682033539,0.0,1.0,0.0,0.432068049907684,0.233612984418869,0.0,1.0,0.122363425791264,0.0,0.0,0.0,0.333333343267441,0.144337564706802,0.711651921272278,0.102062076330185,544.030029296875,0.5,2.0,0.0721687823534012,1.36611783504486,2.78495335578918,4.58496236801147,0.0,1.0,14.3234071731567,223.0,0.0,0.0,13.6604595184326,2.0,506.88427734375,17.7670211791992,0.0,3.0,537.266418457031,13.7670211791992,0.0,638.505493164062,0.0,9.32836818695068,1.0,0.0,0.0,443.938842773438,3.0
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,54.3699989318848,511.052795410156,0.5,,0.0,20.0,,0.0,70.0,10.930721282959,0.0,6.32038593292236,2.24196767807007,3.0,,1.65096366405487,0.288675129413605,6.79861450195312,0.537748694419861,,4.13460493087769,0.0,5.85380077362061,0.117851130664349,3.19801902770996,1.04004192352295,1.0,2.78661441802979,1.2486971616745,0.587254524230957,,,0.525238394737244,0.663491129875183,0.681526958942413,0.0,0.0,0.381280779838562,12.0714282989502,-0.168750241398811,0.721124768257141,,3.01694202423096,4.24489784240723,0.113098442554474,0.0,4.18998670578003,2.99432897567749,-0.028072252869606,0.0,0.0,6.80650806427002,,-0.317457616329193,0.0240562614053488,0.0,0.0335447043180466,126.0,6.57686805725098,3.36734247207642,1.0,,1.65096366405487,0.382662236690521,0.0,2.45632076263428,0.0134987309575081,1.65096366405487,1.48223352432251,0.0603216663002968,0.910287320613861,0.00389674794860184,0.0,3.0,0.5373694896698,0.185482487082481,0.0,1.0,0.0607890188694,0.0,0.0,0.0,0.0,0.0,0.745853364467621,0.0680413842201233,142.070007324219,0.0,0.0,0.141345784068108,0.0,0.0,4.80735492706299,0.0,0.0,21.1895275115967,279.0,0.0,0.0,17.350564956665,0.0,487.724243164062,29.686695098877,0.0,1.0,563.487915039062,25.981819152832,0.0,772.481567382812,,27.8475952148438,,,5.0,713.579223632812,0.0
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,60.3600006103516,226.817337036133,0.999000012874603,,0.0,12.0,,0.0,46.0,7.56047773361206,0.0,4.71521425247192,0.705118358135223,4.0,,3.96540641784668,0.0,4.16961240768433,0.232307806611061,,3.03412985801697,0.0,5.55315780639648,0.0,2.33534574508667,0.0,999.0009765625,1.34171581268311,0.565641164779663,0.19424507021904,,,0.240562617778778,0.171847939491272,0.1283198595047,0.0,0.0,0.359296292066574,11.0,-0.113232351839542,0.944940805435181,,1.49826681613922,4.79289960861206,0.0085165724158287,0.0,2.17455840110779,2.84444451332092,-0.186019986867905,0.0,0.0,2.13370633125305,,0.112789168953896,0.0277777779847383,0.0,0.0138888889923692,-1474836480.0,4.66486310958862,2.50508117675781,0.0,,2.38110160827637,0.1178123280406,0.0,1.58139872550964,0.0,0.0,0.939471364021301,0.0131761571392417,0.526366531848907,0.0,0.0,2.0,0.295303374528885,0.0721198245882988,0.0,0.0,0.0237628296017647,0.0,1.0,0.0,0.0,0.0,,0.0833333358168602,115.040000915527,0.0,1.0,0.131445854902267,0.0,0.0,4.45943164825439,0.0,0.0,15.9871921539307,10000000000.0,0.0,,10.9962759017944,1.0,400.765594482422,15.1028366088867,0.0,0.0,440.647491455078,14.3246440887451,0.0,547.607177734375,,11.2093982696533,,,0.0,451.277282714844,5.0
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InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.333333343267441,0.0,0.0,6.0,0.0,0.0,30.0,6.07735013961792,0.0,2.94337558746338,1.65470051765442,0.0,0.0,0.0,0.288675129413605,3.52072596549988,0.866025388240814,0.0,1.73205077648163,0.0,0.0,0.288675129413605,0.0,0.0,0.5,0.0,0.0,3.78763914108276,0.0,5.0,0.0,0.954395353794098,0.0,0.0,0.0,0.249357908964157,7.0,-0.0902454033493996,0.0,0.0,2.5980761051178,1.85185182094574,-0.121731474995613,0.0,0.577350258827209,2.66666674613953,0.0872979238629341,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0,6.74681758880615,3.29882264137268,1.0,0.0,0.0,2.21354651451111,0.0,4.30751323699951,0.420848786830902,1.0,2.22692251205444,1.43159306049347,0.0,0.541091322898865,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.59708297252655,0.0,7.05000019073486,0.0,0.0,0.0,0.0,0.0,3.80735492706299,0.0,1.0,45.5637664794922,42.0,0.0,0.0,15.7586870193481,0.0,522.301208496094,49.6097030639648,0.0,2.0,541.497863769531,52.2765197753906,0.0,628.735656738281,0.0,0.0,0.0,0.0,0.0,319.885223388672,0.0
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InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,3.24000000953674,115.966453552246,0.999000012874603,1.0,0.0,4.0,0.0,0.0,24.0,5.69867038726807,0.0,3.27005553245544,0.40824830532074,0.0,0.0,2.38110160827637,0.0,2.53607535362244,0.0,0.0,1.13502776622772,3.0,0.0,0.0,0.61237245798111,0.0,999.0009765625,0.40824830532074,0.0,0.223606795072556,0.0,1.0,0.0,0.15811388194561,0.179284289479256,0.0,0.0,0.140168607234955,10.8888893127441,-0.0810559466481209,0.0,0.0,0.288675129413605,7.0,0.0127998143434525,0.0,0.20412415266037,11.25,-0.0405138731002808,0.0,0.0,0.20412415266037,0.0,0.0674254223704338,0.0,0.0,0.0,-884901888.0,6.92717218399048,3.01243877410889,0.0,0.0,0.0,0.31622776389122,0.0,2.22377610206604,0.0,0.0,1.00621938705444,0.0,0.495512068271637,0.0,2.0,0.0,0.358568578958511,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,,0.0,305.029998779297,0.5,0.0,0.0,2.0800838470459,0.0,4.0,0.0,0.0,23.7854957580566,7000000000.0,0.0,0.0,8.45029354095459,0.0,305.032531738281,8.11792278289795,0.0,2.0,274.638977050781,6.11792278289795,0.0,254.70182800293,0.0,5.44227266311646,0.0,0.0,0.0,170.074371337891,1.0
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,86.7399978637695,967.086853027344,0.444444447755814,0.0,0.0,26.0,,0.0,80.0,12.9996356964111,0.0,8.00643730163574,1.24357008934021,3.0,0.0,1.65096366405487,0.0,6.91592264175415,0.405714482069016,0.0,5.67549467086792,0.0,8.09800910949707,0.0,3.88879680633545,0.0,0.800000011920929,3.02648329734802,1.9883234500885,0.70336240530014,,,1.28085112571716,0.81500232219696,0.83116090297699,0.0,0.0,0.62351667881012,15.0588235855103,-0.378775507211685,1.24381601810455,,3.06308436393738,6.80529308319092,0.235454678535461,1.76716732978821,4.1180157661438,3.72889423370361,-0.119339421391487,0.0,0.0,5.59544849395752,,-0.134551256895065,0.0240562614053488,0.0,0.0348145477473736,221.0,9.12875461578369,4.45978212356567,0.0,0.0,4.50879764556885,0.340652972459793,0.0,2.97220134735107,0.0,0.0,2.02083516120911,0.0553092062473297,1.21008813381195,0.0,2.0,3.0,0.737505972385406,0.362695246934891,0.0,2.0,0.181199073791504,0.0,0.0,0.0,0.142857149243355,0.0,0.750377118587494,0.0680413842201233,404.070007324219,0.111111111938953,2.0,0.117851130664349,1.34164083003998,2.45254445075989,5.08746290206909,0.0,0.0,22.0068016052246,512.0,0.0,0.0,20.2656688690186,2.0,754.697692871094,27.6483287811279,0.0,0.0,863.143127441406,31.1478443145752,0.0,1159.99279785156,,30.0885906219482,,1.0,4.0,1201.1923828125,0.0
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,33.1199989318848,80.9054412841797,0.25,0.0,0.0,8.0,1.0,0.0,36.0,5.98312759399414,0.0,3.80453038215637,0.471404522657394,3.0,0.0,2.38110160827637,0.0,3.23902487754822,0.16666667163372,1.0,2.54033637046814,0.0,2.94168281555176,0.0,1.50166130065918,0.0,0.333333343267441,1.02437734603882,0.333333343267441,0.544652760028839,0.0,0.0,0.0833333358168602,0.404314607381821,0.347976624965668,0.0,0.0,0.161398991942406,6.125,-0.0698763430118561,0.0,0.0,1.13807117938995,2.51999998092651,-0.0459087863564491,0.0,1.04044008255005,1.48760330677032,0.055652778595686,0.0,0.0,1.13807117938995,1.0,-0.0205671451985836,0.0215165745466948,0.0,0.0518802180886269,54.0,5.59043884277344,2.89273476600647,0.0,0.0,1.0,0.284127235412598,0.0,2.06447649002075,0.0,0.0,1.35039246082306,0.0566946715116501,0.627931296825409,0.0,0.0,2.0,0.344017654657364,0.103760436177254,0.0,0.0,0.0188982244580984,0.0,0.0,0.0,0.0,0.0,0.492427140474319,0.0833333358168602,88.0299987792969,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,52.3925476074219,60.0,0.0,0.0,14.3171377182007,2.0,418.745025634766,23.4074821472168,0.0,0.0,445.874176025391,28.2190704345703,0.0,528.894348144531,0.0,7.9847674369812,0.0,0.0,3.0,373.115783691406,0.0
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,17.0699996948242,16.088550567627,0.5,0.0,0.0,2.0,0.0,0.0,14.0,4.12132024765015,1.0,2.41421365737915,0.0,0.0,0.0,2.38110160827637,0.0,1.35355341434479,0.0,0.0,0.70710676908493,2.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.132066667079926,5.0,-0.0442660227417946,0.0,0.0,0.0,4.0,-0.0192874670028687,0.0,0.0,4.0,-0.0023360603954643,0.0,0.0,0.0,0.0,-0.00014378092600964,0.0,0.0,0.0,24.0,3.3998122215271,1.85105729103088,0.0,0.0,0.0,0.0,0.0,0.955341815948486,0.0,0.0,0.406526267528534,0.0,0.117851130664349,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.638606309890747,0.0,124.01000213623,0.0,0.0,0.0,1.65096366405487,0.0,3.32192802429199,0.0,0.0,5.77446889877319,20.0,0.0,0.0,4.33209180831909,1.0,126.468162536621,3.33209204673767,0.0,1.0,107.010704040527,2.33209204673767,0.0,76.2373657226562,0.0,1.33209192752838,1.0,0.0,0.0,42.6425933837891,2.0
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,79.9300003051758,667.251220703125,0.5,,0.0,13.0,,0.0,58.0,7.84493494033813,0.0,5.25402021408081,0.910683631896973,3.0,0.0,1.65096366405487,0.0,5.01495981216431,0.0833333358168602,1.0,3.81227850914001,0.0,6.4474196434021,0.0,3.29027557373047,0.0,1.0,2.49594521522522,1.43803977966309,1.28032231330872,,,0.850435793399811,1.85782849788666,2.1601881980896,0.0,0.0,0.104978561401367,7.63888883590698,-0.0729134604334831,0.0,,1.58205497264862,2.80276823043823,0.0307510402053595,0.0,2.52096581459045,1.451247215271,-0.022639213129878,0.0,0.0883883461356163,3.1835150718689,,0.0245623905211687,0.244703739881516,0.0,0.290139883756638,107.0,8.00967979431152,4.93773174285889,0.0,0.0,2.80396580696106,0.912269353866577,0.0,4.70416975021362,0.0,0.0,3.090651512146,0.0510310381650925,2.47024846076965,0.0,0.0,3.0,1.77303957939148,0.906905889511108,0.0,0.0,0.579456865787506,0.0,0.0,0.0,0.0,0.0962250456213951,0.914126753807068,0.300349175930023,214.039993286133,0.0,0.0,0.435857951641083,0.0,0.0,4.45943164825439,0.0,1.0,31.3282470703125,143.0,0.0,1.0,19.2934627532959,0.0,1006.36181640625,34.9300956726074,0.0,0.0,1163.3671875,23.9149856567383,0.0,1584.22985839844,,17.5695514678955,,,6.0,1152.43151855469,0.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,26.0200004577637,541.991394042969,0.400000005960464,0.0,0.0,17.0,,0.0,54.0,8.59385776519775,0.0,5.03658103942871,1.04875481128693,1.0,0.0,0.0,0.0,4.76762008666992,0.494387745857239,0.0,4.19739627838135,0.0,3.04182171821594,0.0,2.53098058700562,0.0,0.666666686534882,1.52339267730713,0.753461480140686,1.72480487823486,0.0,,0.181443691253662,1.86332905292511,2.45481300354004,0.0,0.0,0.139836192131042,9.09090900421143,-0.0080687515437603,0.0,,2.88704609870911,3.1640625,-0.0597498714923859,0.0,3.69016051292419,1.60000002384186,-0.029264448210597,0.0,0.0,5.03910875320435,0.0,-0.00505507923662663,0.0180421955883503,0.0,0.092248372733593,89.0,8.19027423858643,4.13381242752075,0.0,0.0,6.08364343643188,0.682968974113464,1.0,3.4521815776825,0.0,0.0,2.74979710578918,0.267408579587936,1.4157600402832,0.0,0.0,5.0,0.812574446201324,0.318315088748932,0.0,0.0,0.0700169950723648,0.0,0.0,0.0,0.0,0.0,0.548428356647491,0.0453609228134155,86.0500030517578,0.0,0.0,0.226804599165916,0.0,0.0,4.45943164825439,0.0,0.0,42.2110023498535,140.0,0.0,0.0,18.9731349945068,0.0,858.806213378906,31.9462699890137,0.0,0.0,975.056274414062,53.2563209533691,0.0,1320.0009765625,,37.2831878662109,0.0,0.0,6.0,1200.6396484375,0.0
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InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,26.0200004577637,210.947860717773,0.5,0.0,0.0,6.0,0.0,0.0,30.0,6.94974756240845,0.0,4.41421365737915,0.0,0.0,0.0,9.33325862884521,0.0,2.76776695251465,0.0,0.0,1.70710682868958,7.0,0.0,0.0,1.03033006191254,0.0,1.0,0.603553414344788,0.338388353586197,0.0,0.0,0.0,0.176776692271233,0.0,0.0,0.0,0.0,0.0296331718564034,9.0,-0.0120891109108925,0.0,0.0,0.0,8.0,-0.00252518872730434,0.0,0.0,8.0,-0.000196016044355929,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,0.0,0.0,96.0,6.52709770202637,4.11535501480103,0.0,0.0,0.0,0.0,1.0,2.55644202232361,0.0,0.0,1.55767750740051,0.0,0.924667656421661,0.0,1.0,0.0,0.528838753700256,0.285557121038437,0.0,0.0,0.139419376850128,0.0,0.0,0.0,0.0,0.0,0.966147124767303,0.0,657.010009765625,0.0,0.0,0.0,2.07099652290344,0.0,4.16992521286011,0.0,0.0,9.35998821258545,120.0,0.0,0.0,8.16618537902832,0.0,381.587432861328,7.16618537902832,0.0,2.0,354.840148925781,6.16618537902832,0.0,312.679534912109,0.0,5.16618537902832,0.0,0.0,0.0,263.27392578125,6.0
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,36.9196434020996,0.25,,0.0,5.0,,0.0,30.0,5.11288404464722,0.0,3.3938467502594,0.288675129413605,5.0,,6.08364343643188,0.0,2.74318218231201,0.0,,1.89384686946869,0.0,3.04182171821594,0.0,1.30671286582947,0.0,0.333333343267441,0.901047587394714,0.20412415266037,0.19245009124279,,,0.0,0.16666667163372,0.128300055861473,0.0,0.0,0.00145821506157517,5.14285707473755,-0.000488055811729282,0.0,,0.40824830532074,2.34375,-0.000225165713345632,0.0,0.433012694120407,1.5,-1.5397899915115e-05,0.0,0.0,0.40824830532074,,-4.88075784232933e-07,0.0320750139653683,0.0,0.0320750139653683,45.0,4.38675117492676,2.41068363189697,0.0,,0.0,0.16666667163372,,1.65470051765442,0.0,0.0,0.940455734729767,0.0,0.534377872943878,0.0,1.0,1.0,0.303561210632324,0.0641500279307365,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5176762342453,0.102062076330185,183.0,0.0,0.0,0.102062076330185,1.85053586959839,1.0,3.80735492706299,0.0,0.0,7.0,42.0,0.0,,7.0,0.0,310.962677001953,8.0,0.0,1.0,320.438293457031,5.0,0.0,355.858245849609,,1.0,,,5.0,213.793838500977,0.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,52.8199996948242,362.819366455078,0.5,,0.0,11.0,,0.0,50.0,8.26758480072021,0.0,5.18154048919678,0.901047587394714,4.0,,3.53277564048767,0.0,4.76735210418701,0.0,,2.8497359752655,0.0,5.77497339248657,0.0,2.44046878814697,0.0,1.0,1.57812106609344,0.959275722503662,0.247869700193405,,,0.308604001998901,0.320910006761551,0.273969262838364,0.0,0.0,0.187865033745766,9.09090900421143,-0.0881277248263359,0.16666667163372,,0.986532926559448,4.13265323638916,0.00757989939302206,0.0,1.6048811674118,3.26530623435974,-0.037441223859787,0.0,0.0,1.69683313369751,,0.052487701177597,0.0277777779847383,0.0,0.0248451996594667,103.0,6.15104198455811,3.21579432487488,0.0,,1.19055080413818,0.249071195721626,0.0,2.17886900901794,0.0,0.0,1.12064027786255,0.0,0.749407768249512,0.0,1.0,2.0,0.407960265874863,0.159824520349503,0.0,0.0,0.0483729317784309,0.0,0.0,0.0,0.0,0.0,0.902316272258759,0.0833333358168602,290.029998779297,0.0,1.0,0.142258897423744,0.854574024677277,1.21644043922424,4.45943164825439,0.0,0.0,12.9089260101318,162.0,0.0,,11.9965543746948,1.0,494.740112304688,16.0482978820801,0.0,1.0,532.821838378906,12.3286466598511,0.0,650.298767089844,,10.7159271240234,,,6.0,518.221374511719,0.0
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InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,12.0299997329712,283.881530761719,0.428571432828903,,0.0,9.0,,0.0,42.0,7.23420429229736,0.0,4.93185186386108,0.20412415266037,5.0,,8.73702907562256,0.0,3.64626431465149,0.0,,2.69067072868347,2.0,4.19535875320435,0.0,1.96861410140991,0.0,0.75,1.51341998577118,0.637136876583099,0.19500832259655,,,0.348461717367172,0.227559179067612,0.219784736633301,0.0,0.0,0.0671046748757362,8.10000038146973,-0.0422465465962887,0.0,,0.433012694120407,4.76033067703247,0.00629425328224897,0.0,0.61237245798111,3.11111116409302,0.00306864851154387,0.0,0.0,0.679412364959717,,-0.000493153347633779,0.0320750139653683,0.0,0.0226804614067078,107.0,6.30096483230591,3.67845058441162,0.0,,0.0,0.117851130664349,0.0,2.26592874526978,0.0,0.0,1.42194879055023,0.0,0.865199267864227,0.0,1.0,1.0,0.566729784011841,0.216090485453606,0.0,1.0,0.0985707640647888,0.0,0.0,0.0,0.0,0.0,0.594226360321045,0.102062076330185,439.010009765625,0.0,0.0,0.0721687823534012,1.71464776992798,0.25,4.32192802429199,0.0,0.0,10.3599882125854,133.0,0.0,1.0,10.3323707580566,0.0,493.571624755859,11.3323707580566,0.0,3.0,513.463195800781,9.33237075805664,0.0,573.573486328125,,6.33237028121948,,,5.0,459.897857666016,0.0
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InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,41.8199996948242,913.325561523438,0.5,0.0,0.0,21.0,,0.0,74.0,10.6733617782593,0.0,7.30886173248291,0.75809121131897,7.0,1.0,8.73702907562256,0.0,6.14849710464478,0.136082768440247,0.0,5.12524175643921,0.0,11.1401453018188,0.0,4.04780149459839,0.0,1.0,3.36411070823669,2.09264492988586,0.570337891578674,1.0,,1.38631558418274,0.765579283237457,0.857429087162018,2.0,0.0,0.27905410528183,11.484375,-0.258491635322571,0.0,,1.81439781188965,5.36507940292358,0.199997544288635,0.5,2.83498930931091,2.76543211936951,-0.0879223123192787,0.0,0.0,3.97108125686646,1.0,0.00060497474623844,0.0518340393900871,0.0,0.0675251036882401,194.0,8.3441276550293,4.62404251098633,0.0,0.0,3.14734530448914,0.255252510309219,0.0,3.08552765846252,0.0,0.0,2.14216327667236,0.0410666055977345,1.42868208885193,0.0,1.0,1.0,0.969816863536835,0.464180260896683,0.0,2.0,0.250395506620407,0.0,0.0,0.0,0.0,0.0,0.73384690284729,0.151374712586403,519.030029296875,0.0,1.0,0.251375645399094,1.07576775550842,1.01626551151276,4.90689039230347,0.0,0.0,16.9089260101318,362.0,0.0,0.0,17.3286457061768,0.0,846.215026855469,23.5455856323242,0.0,0.0,968.264526367188,23.1587371826172,0.0,1294.69812011719,0.0,18.9928302764893,0.0,0.0,8.0,1243.97448730469,0.0
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InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,38.188850402832,0.25,,0.0,5.0,,0.0,30.0,5.11288404464722,0.0,3.3938467502594,0.288675129413605,5.0,,6.08364343643188,0.0,2.74318218231201,0.0,,1.89384686946869,0.0,3.04182171821594,0.0,1.30671286582947,0.0,0.333333343267441,0.901047587394714,0.20412415266037,0.218217894434929,,,0.0,0.188982233405113,0.145478591322899,0.0,0.0,0.0253398139029741,5.14285707473755,-0.00822960771620274,0.0,,0.40824830532074,2.34375,-0.0041178073734045,0.0,0.433012694120407,1.5,-0.000310150673612952,0.0,0.0,0.40824830532074,,-1.23409672596608e-05,0.0320750139653683,0.0,0.0363696478307247,45.0,4.5206446647644,2.4776303768158,0.0,,0.0,0.188982233405113,0.0,1.73200392723083,0.0,0.0,0.985086858272552,0.0,0.560145676136017,0.0,0.0,1.0,0.31843826174736,0.0727392956614494,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.436316579580307,0.102062076330185,102.01000213623,0.0,0.0,0.102062076330185,0.0,0.0,3.80735492706299,0.0,0.0,14.7127532958984,42.0,0.0,,8.95173740386963,0.0,338.915740966797,11.9034748077393,0.0,0.0,351.276214599609,8.90347480773926,0.0,386.591156005859,,2.95173740386963,,,6.0,229.686569213867,0.0
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,20.2299995422363,0.0,0.333333343267441,0.0,0.0,2.0,0.0,0.0,16.0,4.28445720672607,0.0,2.27005553245544,0.40824830532074,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0952058061957359,5.0,-0.0434895046055317,0.0,0.0,0.40824830532074,2.25,-0.0059764520265162,0.0,0.0,4.0,0.00186305318493396,0.0,0.0,0.0,1.0,0.0,0.0,1.0,0.0,19.0,3.10191416740417,1.41289937496185,0.0,0.0,0.0,0.129099443554878,0.0,0.842640161514282,0.0,0.0,0.241202265024185,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.624044477939606,0.0,80.0100021362305,0.333333343267441,0.0,0.0,1.41421353816986,1.41421353816986,3.32192802429199,0.0,1.0,5.77446889877319,18.0,1.0,0.0,4.33209180831909,0.0,122.242790222168,4.66418409347534,0.0,1.0,107.536979675293,2.33209204673767,1.0,93.059455871582,0.0,0.0,0.0,0.0,0.0,38.0336570739746,1.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,20.2299995422363,80.1121444702148,0.400000005960464,,0.0,7.0,,0.0,36.0,5.98312759399414,0.0,3.78769373893738,0.577350258827209,4.0,,3.30192732810974,0.0,3.3650438785553,0.0,,2.30453038215637,0.0,5.65685415267944,0.0,1.4267463684082,0.0,0.666666686534882,1.30473780632019,0.333333343267441,0.304284185171127,,,0.0,0.23998136818409,0.273268550634384,0.0,0.0,0.0807017013430595,6.125,-0.0240483935922384,0.0,,0.816496610641479,2.51999998092651,-0.00453288946300745,0.0,0.760079681873322,1.79999995231628,-0.00238370569422841,0.0,0.0,1.13807117938995,,-0.0339868478477001,0.0277777779847383,0.0,0.043919637799263,58.0,4.89050817489624,2.61192059516907,0.0,,0.333333343267441,0.263517826795578,0.0,1.91285252571106,0.0,0.0,1.07860255241394,0.0,0.56707900762558,0.0,0.0,2.0,0.40332418680191,0.087839275598526,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.593608796596527,0.0833333358168602,113.019996643066,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,16.4872226715088,62.0,0.0,0.0,10.2838296890259,0.0,378.673126220703,14.5676584243774,0.0,0.0,402.122009277344,11.5676584243774,0.0,472.177490234375,,4.28382921218872,,,6.0,311.397521972656,0.0
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,35.5299987792969,886.313903808594,0.428571432828903,,0.0,20.0,,0.0,64.0,10.5520420074463,0.0,6.72307538986206,0.742575824260712,3.0,,2.24957680702209,0.0,5.30504083633423,0.164266422390938,,4.6332836151123,1.0,8.44337368011475,0.0,3.23639321327209,0.0,0.75,2.5088369846344,1.57611691951752,0.704970896244049,,,0.767508387565613,0.901198387145996,0.975243747234344,0.0,0.0,0.473629713058472,12.0714282989502,-0.19696044921875,0.0,,2.00668382644653,5.77777767181396,-0.0542182065546513,0.447213590145111,2.88538336753845,2.99432897567749,-0.0359604172408581,0.0,0.0,3.79931259155273,,-0.0518374107778072,0.0240562614053488,0.0,0.0316699855029583,150.0,9.62786388397217,5.15918636322021,0.0,0.0,3.30192732810974,0.27130451798439,0.0,3.18375539779663,0.0,0.0,2.33770799636841,0.0378436781466007,1.4060081243515,0.0,2.0,3.0,0.896286487579346,0.504793107509613,0.0,1.0,0.218189314007759,0.0,0.0,0.0,0.200000002980232,0.0,0.741533756256104,0.0680413842201233,443.040008544922,0.142857149243355,1.0,0.135508760809898,2.05947661399841,2.26758503913879,4.80735492706299,0.0,0.0,59.5814971923828,299.0,0.0,0.0,21.3131351470947,0.0,799.453247070312,25.645227432251,0.0,1.0,881.54345703125,35.8392944335938,0.0,1134.87219238281,,31.0723724365234,,,6.0,1150.83911132812,0.0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,88.5100021362305,247.103988647461,0.5,,0.0,18.0,,0.0,62.0,7.56047773361206,0.0,4.75321865081787,0.607487261295319,3.0,0.0,1.65096366405487,0.0,3.95757436752319,0.19245009124279,0.0,3.25214004516602,0.0,5.85380077362061,0.0,2.55553245544434,0.0,1.0,1.23876953125,0.652908384799957,0.582990348339081,,,0.19245009124279,0.629416704177856,0.51647961139679,0.0,0.0,0.184647783637047,11.0769233703613,0.0116413980722427,2.25160002708435,,1.53953051567078,4.48148155212402,-0.0213262028992176,0.0,2.45907616615295,2.72108840942383,-0.0469178855419159,0.25,0.0,2.35705637931824,,-0.0614868551492691,0.0240562614053488,0.0,0.0502585358917713,123.0,5.72950744628906,3.02432322502136,0.0,0.0,1.65096366405487,0.29038667678833,0.0,2.16038513183594,0.0,0.0,1.44714856147766,0.0629940778017044,0.830850064754486,0.0,0.0,3.0,0.374910205602646,0.143817186355591,0.0,0.0,0.0323382578790188,0.0,0.0,0.0,0.0,0.0,0.590289831161499,0.0680413842201233,133.070007324219,0.0,0.0,0.184195280075073,0.0,0.0,4.70043992996216,0.0,0.0,17.592321395874,240.0,0.0,0.0,15.8783264160156,0.0,470.634307861328,22.2062301635742,0.0,0.0,521.519958496094,22.5391273498535,0.0,655.822326660156,,19.2301235198975,,,6.0,554.612243652344,0.0
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InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,16.1299991607666,202.169357299805,0.400000005960464,1.0,0.0,9.0,0.0,0.5,40.0,6.69023466110229,0.0,4.30453062057495,0.5,4.0,0.0,3.96540641784668,0.0,3.6421070098877,0.16666667163372,1.0,2.59263896942139,0.0,2.14913988113403,0.0,1.80083346366882,0.0,0.666666686534882,1.25044357776642,0.451184451580048,0.411236166954041,0.0,0.0,0.235702261328697,0.323338985443115,0.264457643032074,0.0,0.0,0.153064250946045,7.11111116409302,-0.118061363697052,0.0,0.0,1.04044008255005,3.23966932296753,0.0808704718947411,0.0,1.05473780632019,2.0,-0.0583683587610722,0.0,0.0,1.04044008255005,0.0,0.015057104639709,0.0248451996594667,0.0,0.0111111113801599,69.0,5.70382833480835,2.88851475715637,0.0,0.0,0.0,0.281341820955276,0.0,2.08236360549927,0.0,0.0,1.10747873783112,0.0577350258827209,0.618286311626434,0.0,2.0,1.0,0.345894366502762,0.110402636229992,0.0,0.0,0.0444444455206394,0.0,0.0,0.0,0.0,0.0,0.846981644630432,0.102062076330185,289.019989013672,0.5,0.0,0.0589255653321743,2.03253102302551,1.0,4.16992521286011,0.0,0.0,9.7199764251709,88.0,0.0,0.0,9.83092594146729,2.0,420.442443847656,11.8585433959961,0.0,0.0,444.663421630859,9.83092594146729,0.0,527.634094238281,0.0,5.16618537902832,0.0,0.0,3.0,409.737457275391,0.0
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InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,1282.66845703125,0.400000005960464,,0.0,16.0,,0.0,56.0,9.13782787322998,0.0,5.6258978843689,0.938832223415375,4.0,,3.96540641784668,0.0,5.10020017623901,0.32772108912468,,3.58746767044067,0.0,6.87156677246094,0.0,2.84367418289185,0.0,0.666666686534882,2.1034984588623,0.797948956489563,3.34250426292419,,,0.412677943706512,3.76210188865662,7.3593692779541,0.0,0.0,0.128229409456253,10.0833330154419,-0.0819448977708817,0.0,,1.94267082214355,4.296875,0.0216234512627125,0.0,2.74542021751404,2.49307489395142,0.0366938784718513,0.0,0.0,3.73111653327942,,-0.0857381597161293,0.0277777779847383,0.0,0.0320750139653683,98.0,12.3199453353882,6.94027423858643,0.0,,3.96540641784668,2.39358901977539,0.0,8.35054874420166,0.0,0.0,3.43921208381653,0.670634925365448,2.57613372802734,0.0,0.0,2.0,2.38648676872253,0.534344255924225,0.0,2.0,0.261235564947128,0.0,0.0,0.0,0.0,0.0,0.585091948509216,0.0833333358168602,192.039993286133,0.0,0.0,0.0962250456213951,0.0,0.0,4.58496236801147,0.0,2.0,185.032363891602,188.0,0.0,,34.6107025146484,0.0,1287.28576660156,125.126884460449,0.0,2.0,1416.76000976562,61.2214050292969,0.0,1787.41027832031,,81.8321075439453,,,4.0,1707.15209960938,0.0
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InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,68.2799987792969,1044.51696777344,0.5,0.0,0.0,25.0,,0.0,74.0,11.7485589981079,0.0,6.85794830322266,1.5527435541153,1.0,0.0,0.0,0.0,6.69212102890015,0.507657110691071,0.0,4.81154680252075,0.0,3.04182171821594,0.0,4.7221040725708,0.0,1.0,2.00908374786377,1.81475341320038,1.28204202651978,0.0,,0.419026225805283,2.11044883728027,2.02230882644653,0.0,0.0,0.230233624577522,13.0666666030884,0.044019591063261,1.44224953651428,,3.20506525039673,4.88842964172363,-0.0371074005961418,0.0,6.35879898071289,2.57142853736877,-0.178449273109436,0.25,0.0,6.92584466934204,0.0,0.0321274623274803,0.0180421955883503,0.0,0.0775112137198448,141.0,9.00645065307617,4.45570087432861,0.0,0.0,6.08364343643188,0.655402481555939,0.0,3.55799293518066,0.0,0.0,2.42109251022339,0.155212968587875,1.94392800331116,0.0,0.0,5.0,0.683086752891541,0.476093947887421,0.0,0.0,0.0747336819767952,0.0,0.0,0.0,0.0,0.0,0.701371848583221,0.0453609228134155,46.0900001525879,0.0,0.0,0.188461050391197,0.0,0.0,4.90689039230347,0.0,0.0,41.956111907959,332.0,0.0,0.0,23.4014472961426,0.0,870.779846191406,37.2524719238281,0.0,0.0,1020.03991699219,49.8009910583496,0.0,1428.94458007812,0.0,80.798454284668,4.0,2.0,6.0,1462.1005859375,0.0
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,36.2799987792969,1124.48022460938,0.5,,0.0,18.0,,0.0,76.0,11.2173318862915,0.0,7.84333658218384,0.696923434734344,10.0,,17.7703399658203,0.0,6.58464813232422,0.0,,4.92089414596558,2.0,8.5883092880249,0.0,4.07997989654541,0.0,1.0,3.04322981834412,1.47831320762634,0.653543412685394,,,0.977283895015717,0.948285043239594,0.932364940643311,0.0,0.0,0.097083754837513,12.4567470550537,-0.00285434722900391,0.0,,1.14638590812683,6.66666650772095,-0.0494074895977974,0.0,1.91570425033569,4.42361116409302,0.00151879992336035,0.0,0.0,2.25047874450684,,0.00184839172288775,0.0641500279307365,0.0,0.0453609228134155,263.0,9.46307468414307,6.10874891281128,0.0,0.0,0.25,0.412700355052948,0.0,4.51851749420166,0.0,0.0,3.07750964164734,0.0,2.2628321647644,0.0,0.0,2.0,1.48425757884979,0.779232621192932,0.0,2.0,0.480949580669403,0.0,0.0,0.0,0.0,0.0,0.827098727226257,0.20412415266037,721.02001953125,0.0,0.0,0.144337564706802,0.0,0.0,5.0,0.0,0.0,22.9022216796875,495.0,0.0,0.0,22.8959693908691,0.0,1149.38122558594,25.0037536621094,0.0,2.0,1262.38073730469,25.3433246612549,0.0,1564.95715332031,,23.0075092315674,,,10.0,1371.00256347656,0.0
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,26.2999992370605,566.345581054688,0.5,,0.0,16.0,,0.0,56.0,9.13782787322998,0.0,5.64706563949585,0.896162390708923,3.0,0.0,1.65096366405487,0.0,4.94489479064941,0.19245009124279,0.0,3.89509630203247,0.0,6.6689920425415,0.0,2.67215824127197,0.0,1.0,2.1304943561554,0.849589467048645,0.77947860956192,,,0.355642169713974,0.866591334342957,1.11978113651276,0.0,0.0,0.335371613502502,10.0833330154419,-0.202686637639999,0.0,,1.92184162139893,4.296875,0.118386186659336,0.5,2.66147828102112,2.49307489395142,-0.113509379327297,0.0,0.0,3.72749519348145,,-0.0234370063990355,0.0240562614053488,0.0,0.0665826052427292,110.0,7.81633424758911,3.93842387199402,0.0,0.0,3.30192732810974,0.466481119394302,0.0,2.95938587188721,0.0,0.0,1.89840137958527,0.0592736899852753,1.13068354129791,0.0,1.0,3.0,0.837095618247986,0.260868519544601,0.0,1.0,0.0708944946527481,0.0,0.0,0.0,0.0,0.0,0.82235199213028,0.0680413842201233,192.039993286133,0.0,1.0,0.175366476178169,0.608220219612122,1.20855021476746,4.58496236801147,0.0,0.0,28.9744453430176,192.0,0.0,0.0,16.8997497558594,1.0,689.514099121094,25.2456016540527,0.0,0.0,768.424743652344,27.4191474914551,0.0,992.730651855469,,25.0475521087646,,,5.0,896.427917480469,0.0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,29.5400009155273,1867.35388183594,0.428571432828903,,0.0,28.0,,0.0,82.0,13.5436058044434,0.0,8.68860054016113,0.816229462623596,3.0,0.0,6.41050004959106,0.0,6.6829719543457,0.252697080373764,0.0,5.77849531173706,4.0,11.7720756530762,0.0,4.55618572235107,0.0,0.75,3.67804598808289,2.2061812877655,1.07702970504761,,,1.09092390537262,1.65428960323334,2.10011291503906,0.0,0.0,0.433464467525482,16.0555553436279,-0.272866606712341,0.0,,2.43504238128662,8.22684288024902,0.0924912318587303,0.25,4.17402601242065,3.99583768844604,-0.0926800742745399,0.0,0.0,6.2009449005127,,0.0607315376400948,0.0240562614053488,0.0,0.0447789765894413,199.0,11.9580812454224,6.6851634979248,0.0,0.0,3.30192732810974,0.403632521629333,0.0,4.27240991592407,0.0,0.0,3.13706588745117,0.0882295519113541,2.1685688495636,0.0,3.0,3.0,1.4793416261673,0.801738023757935,0.0,2.0,0.354189842939377,0.0,0.0,0.0,0.0,0.0,0.773800909519196,0.0680413842201233,1138.0400390625,0.451168537139893,1.0,0.135508760809898,5.12322807312012,3.27953839302063,5.16992521286011,0.0,0.0,27.6216793060303,569.0,0.0,0.0,21.446569442749,1.0,1180.94067382812,26.8893165588379,0.0,3.0,1337.33093261719,35.5335540771484,0.0,1782.46008300781,,36.8369598388672,,,4.0,2004.66821289062,2.0
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,74.8099975585938,347.911804199219,0.999000012874603,,0.0,14.0,,0.0,72.0,12.8199911117554,0.0,7.16583204269409,3.0710232257843,5.0,0.0,6.08364343643188,0.642228543758392,7.61517286300659,0.433012694120407,,3.89057683944702,0.0,3.04182171821594,0.144337564706802,1.96861410140991,0.0,999.0009765625,1.3690824508667,0.535074770450592,1.77338039875031,,,0.306186228990555,1.64145445823669,1.37862288951874,0.0,0.0,0.510316610336304,16.0,-0.459405243396759,1.5,,2.92254185676575,6.66666650772095,0.290989756584167,1.5,2.45670580863953,8.81660938262939,-0.0873698890209198,0.0,0.0,2.15055680274963,,0.000604273402132094,0.0320750139653683,0.0,0.0226804614067078,-64771104.0,10.1857128143311,5.85579395294189,0.0,0.0,0.0,1.94461739063263,0.0,5.45513010025024,0.353553384542465,0.0,2.35660624504089,0.353553384542465,1.18511736392975,0.117851130664349,4.0,1.0,0.679265797138214,0.281063169240952,0.0,0.0,0.136082768440247,0.0,0.0,0.0,0.0,0.0,,0.102062076330185,784.059997558594,0.000134164074552245,0.0,0.0510310381650925,0.0419208556413651,0.013374806381762,5.0,0.0,0.0,25.5856170654297,60000002048.0,0.0,0.0,26.2224311828613,0.0,779.082092285156,27.6489696502686,0.0,0.0,816.255615234375,15.3286466598511,0.0,1046.60107421875,,7.16618537902832,,,0.0,704.123657226562,6.0
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,20.2299995422363,863.8642578125,0.400000005960464,,0.0,13.0,,0.0,48.0,7.72361469268799,0.0,4.60906076431274,0.952529728412628,2.0,,0.5,0.0,4.39026069641113,0.272165536880493,,3.34344482421875,0.0,5.11154460906982,0.0,2.35571956634521,0.0,0.666666686534882,1.30466866493225,0.69780433177948,1.82985210418701,,,0.111111111938953,4.58729219436646,4.29719686508179,0.0,0.0,0.0684312433004379,8.10000038146973,-0.0143573796376586,0.0,,2.00613451004028,2.93877553939819,-0.0240753702819347,0.0,2.69851565361023,1.75,0.00416395533829927,0.0,0.0,3.27736973762512,,-0.00790117960423231,0.020833333954215,0.0,0.167783379554749,76.0,11.2083024978638,5.6815013885498,0.0,,3.53277564048767,1.21040391921997,0.0,5.28805541992188,0.0,0.0,3.24910378456116,0.163663417100906,4.11722755432129,0.0,0.0,4.0,0.903182327747345,1.06736612319946,0.0,0.0,0.0472455583512783,0.0,0.0,0.0,0.0,0.0,0.554855406284332,0.0555555559694767,79.0400009155273,0.0,0.0,0.222222223877907,0.0,0.0,4.32192802429199,0.0,0.0,342.690460205078,110.0,0.0,,39.0298500061035,0.0,1512.39709472656,72.059700012207,0.0,0.0,1661.36511230469,97.2092590332031,0.0,2140.10327148438,,367.945831298828,,,6.0,1840.65600585938,0.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,10.0,3.41421365737915,0.0,1.91421353816986,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512,4.0,-0.0248940158635378,0.0,0.0,0.0,3.0,-0.0497880317270756,0.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,14.0,3.68200039863586,2.10356736183167,0.0,0.0,0.0,0.0,0.0,1.13389337062836,0.0,0.0,0.642857134342194,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.602487564086914,0.0,37.0200004577637,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,19.4255065917969,10.0,0.0,0.0,6.90347480773926,0.0,144.702377319336,5.90347480773926,0.0,2.0,115.754745483398,8.71275329589844,0.0,69.4671401977539,0.0,0.0,0.0,0.0,0.0,26.0635776519775,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,26.2999992370605,312.119781494141,0.5,,0.0,12.0,,0.0,48.0,8.10444831848145,1.0,5.36370325088501,0.40824830532074,4.0,,5.92675113677979,0.0,4.08367490768433,0.0,,3.24060010910034,1.0,7.00378656387329,0.0,2.33665585517883,0.0,1.0,1.69104409217834,0.971404492855072,0.277074754238129,,,0.554737865924835,0.298623740673065,0.260885655879974,0.0,0.0,0.28016585111618,9.09090900421143,-0.125993624329567,0.0,,0.925812005996704,4.79289960861206,-0.0198973249644041,0.16666667163372,1.17459428310394,2.84444451332092,0.0195649471133947,0.0,0.0,1.19574868679047,,-0.00275255111046135,0.0277777779847383,0.0,0.027377737686038,125.0,6.41035461425781,3.54565072059631,0.0,,0.333333343267441,0.164266422390938,0.0,2.11989951133728,0.0,0.0,1.32718670368195,0.0,0.809286773204803,0.0,1.0,2.0,0.484410911798477,0.197141528129578,0.0,1.0,0.0960278660058975,0.0,0.0,0.0,0.0,0.0,0.922557771205902,0.0833333358168602,331.019989013672,0.0,0.0,0.117851130664349,1.59817707538605,0.471404522657394,4.45943164825439,0.0,0.0,12.5489377975464,170.0,0.0,,11.9962759017944,1.0,487.621490478516,14.3283681869507,0.0,2.0,523.408508300781,13.3283681869507,0.0,625.609985351562,,8.99627590179443,,,5.0,530.844543457031,0.0
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,36.2799987792969,1030.66931152344,0.5,0.0,0.0,18.0,,0.0,68.0,9.80311870574951,0.0,6.87700986862183,0.52578341960907,10.0,0.0,13.9952611923218,0.0,5.65529680252075,0.19245009124279,0.0,4.78679990768433,0.0,8.07939052581787,0.0,3.70480060577393,0.0,1.0,2.8459792137146,1.33883595466614,0.800647616386414,,,0.916116058826447,0.995038092136383,1.05126786231995,0.0,0.0,0.0771452113986015,10.5155553817749,-0.00887974072247744,0.0,,1.54151904582977,5.18559551239014,-0.0229436829686165,0.0,2.28553605079651,2.75,-0.00665261410176754,0.0,0.0,2.983478307724,,-0.000131152934045531,0.0641500279307365,0.0,0.0556251294910908,183.0,8.04886054992676,5.04247331619263,0.0,0.0,0.5,0.377535700798035,0.0,3.72672653198242,0.0,0.0,2.70170378684998,0.0589993596076965,1.83167719841003,0.0,0.0,2.0,1.21447062492371,0.575298309326172,0.0,0.0,0.32354336977005,0.0,0.0,0.0,0.0,0.0,0.563227891921997,0.20412415266037,443.019989013672,0.0,0.0,0.117851130664349,0.0,0.0,4.80735492706299,0.0,0.0,20.9022216796875,307.0,0.0,0.0,20.8959693908691,0.0,1068.56359863281,26.3433246612549,0.0,0.0,1207.08374023438,26.0075092315674,0.0,1542.42736816406,,18.6679382324219,,,12.0,1419.36779785156,0.0
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,20.2299995422363,50.9433059692383,0.400000005960464,0.0,0.0,3.0,0.0,0.0,18.0,4.8284273147583,0.0,2.91421365737915,0.0,0.0,0.0,3.96540641784668,0.0,1.70710682868958,0.0,0.0,0.95710676908493,4.0,0.0,0.0,0.5,0.0,0.666666686534882,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0834003686904907,6.0,-0.0336307436227798,0.0,0.0,0.0,5.0,-0.00744553282856941,0.0,0.0,5.33333349227905,-0.000603174441494048,0.0,0.0,0.0,1.0,-2.04316365852719e-05,0.0,0.0,0.0,38.0,4.2756404876709,2.52333450317383,0.0,0.0,0.0,0.0,0.0,1.43071353435516,0.0,0.0,0.761667251586914,0.0,0.361803412437439,0.0,1.0,0.0,0.111803397536278,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.880237221717834,0.0,259.010009765625,0.0,0.0,0.0,1.80720400810242,0.0,3.58496260643005,0.0,0.0,6.77446889877319,35.0,0.0,0.0,5.33209180831909,0.0,189.199462890625,4.33209180831909,0.0,2.0,166.870544433594,3.33209204673767,0.0,130.953964233398,0.0,2.33209204673767,0.0,0.0,0.0,90.0571594238281,3.0
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,26.0200004577637,62.6226692199707,0.400000005960464,,0.0,7.0,,0.0,36.0,5.98312759399414,0.0,3.78769373893738,0.577350258827209,4.0,,3.30192732810974,0.0,3.3650438785553,0.0,,2.30453038215637,0.0,5.65685415267944,0.0,1.4267463684082,0.0,0.666666686534882,1.30473780632019,0.333333343267441,0.183850407600403,,,0.0,0.144998252391815,0.148142129182816,0.0,0.0,0.079175665974617,6.125,-0.0237016510218382,0.0,,0.816496610641479,2.51999998092651,-0.00582321966066957,0.0,0.760079681873322,1.79999995231628,-0.00221608229912817,0.0,0.0,1.13807117938995,,-0.0284998025745153,0.0277777779847383,0.0,0.0265365205705166,58.0,4.26471567153931,2.29902458190918,0.0,0.0,0.333333343267441,0.15921913087368,1.0,1.55155122280121,0.0,0.0,0.870005071163177,0.0,0.462780326604843,0.0,0.0,2.0,0.294961512088776,0.0530730411410332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.542016208171844,0.0833333358168602,140.020004272461,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,9.86203193664551,62.0,0.0,0.0,8.74797058105469,0.0,313.070739746094,11.4959411621094,0.0,0.0,332.325347900391,8.49594116210938,0.0,391.3623046875,,2.74797034263611,,,6.0,256.517669677734,0.0
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,46.5299987792969,104.007804870605,0.5,0.0,0.0,6.0,0.0,0.0,28.0,6.40577745437622,1.0,3.80806040763855,0.288675129413605,0.0,0.0,1.31037068367004,0.0,2.65564846992493,0.0,0.0,1.74740028381348,2.0,1.65096366405487,0.0,0.75670999288559,0.0,1.0,0.492799282073975,0.144337564706802,0.0680413842201233,1.0,0.0,0.0,0.0481125228106976,0.0277686323970556,0.0,0.0,0.375927805900574,8.0,-0.205221518874168,0.200000002980232,0.0,0.492799282073975,5.14285707473755,-0.00877491198480129,0.816496610641479,0.348461717367172,5.0,0.0888329669833183,0.0,0.0,0.288675129413605,1.0,-0.104447320103645,0.0,0.0,0.0,63.0,4.46238088607788,2.21007466316223,0.0,0.0,0.0,0.0481125228106976,0.0,1.09522819519043,0.0,0.0,0.502274751663208,0.0,0.205161347985268,0.0,0.0,0.0,0.0866528823971748,0.0186339002102613,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.526582896709442,0.0,169.029998779297,0.0,1.0,0.0,1.10520946979523,0.5,4.0,0.0,0.0,10.3234071731567,76.0,0.0,0.0,8.32836818695068,2.0,224.373260498047,9.10283660888672,0.0,2.0,211.702728271484,7.77074480056763,0.0,201.816757202148,0.0,4.66418409347534,1.0,0.0,1.0,161.382522583008,0.0
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,26.0200004577637,268.025238037109,0.200000002980232,0.0,0.0,21.0,,0.0,60.0,9.46410179138184,0.0,5.46410179138184,1.15470051765442,0.0,0.0,0.0,0.0,5.154700756073,0.666666686534882,0.0,4.97606754302979,0.0,0.0,0.0,2.87293410301208,0.0,0.25,1.65868926048279,0.829344630241394,0.560362696647644,0.0,,0.222222223877907,0.534441113471985,0.540015280246735,0.0,0.0,0.414049416780472,10.0833330154419,-0.00516444118693471,0.0,,3.64273452758789,3.3950617313385,-0.201399818062782,0.0,4.97606754302979,1.5625,-0.0999318137764931,0.0,0.0,7.01965713500977,0.0,-1.27584589790786e-05,0.015625,0.0,0.0385495722293854,102.0,5.46717262268066,2.73358631134033,0.0,0.0,9.12546539306641,0.308396577835083,1.0,1.98358631134033,0.0,0.0,1.24375927448273,0.0629915222525597,0.621879637241364,0.0,0.0,6.0,0.310939818620682,0.108594909310341,0.0,0.0,0.0157478805631399,0.0,0.0,0.0,0.0,0.0,0.467362612485886,0.0370370373129845,64.0599975585938,0.0,0.0,0.222222223877907,0.0,0.0,4.58496236801147,0.0,0.0,19.8702087402344,174.0,0.0,0.0,15.0751104354858,0.0,362.83056640625,24.1502208709717,0.0,0.0,420.418487548828,34.8477058410645,0.0,583.166259765625,5.0,22.7725963592529,0.0,0.0,6.0,559.621826171875,0.0
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,85.0800018310547,1564.65380859375,0.999000012874603,0.0,0.5,30.0,0.0,0.0,82.0,13.0520420074463,1.0,7.98443508148193,1.35082602500916,0.0,2.0,2.40685200691223,0.0680413842201233,6.93076658248901,0.70412415266037,0.0,5.66903686523438,3.0,5.3810887336731,0.144337564706802,5.07322406768799,2.14913988113403,999.0009765625,2.9848895072937,1.8570864200592,1.64073133468628,0.0,0.0,0.72409725189209,2.16964840888977,2.17092943191528,0.0,1.0,0.486093074083328,18.0,-0.320739209651947,0.75,0.0,3.80339860916138,7.55555534362793,0.322858929634094,0.0,7.1724853515625,3.52617073059082,-0.462005227804184,0.0,0.0,8.82788944244385,1.0,0.231220871210098,0.0125000001862645,0.0,0.0267489869147539,-359738400.0,9.73301696777344,5.47358846664429,1.0,0.0,2.67269611358643,0.659630239009857,0.0,4.09546566009521,0.0510310381650925,3.03934264183044,2.980877161026,0.247892439365387,1.98870313167572,0.0462905988097191,2.0,0.0,1.04142224788666,0.453880071640015,0.0,0.0,0.171187862753868,0.0,1.0,0.0,0.0,0.0,,0.0481125228106976,850.059997558594,0.577757060527802,3.0,0.206136032938957,4.24663543701172,3.15771293640137,5.16992521286011,1.04004192352295,1.0,23.7071685791016,17000000512.0,0.0,0.0,18.6610164642334,3.0,1055.51342773438,27.570405960083,0.0,2.0,1219.2236328125,34.3180313110352,0.0,1722.32165527344,0.0,36.7520942687988,1.0,0.0,1.0,1936.02697753906,3.0
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InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,31.3406753540039,0.5,0.0,0.0,4.0,0.0,0.0,20.0,4.99156379699707,1.0,2.80806040763855,0.288675129413605,0.0,0.0,0.5,0.0,1.92166829109192,0.0,0.0,1.39384686946869,1.0,2.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.492027997970581,0.0,2.0,0.0,0.214285716414452,0.0,0.0,0.0,0.0995632782578468,6.0,-0.0247477497905493,0.0,0.0,0.577350258827209,3.20000004768372,-0.0502453856170177,0.0,0.288675129413605,3.0,0.0247305855154991,0.0,0.0,0.0,0.0,0.000480911694467068,0.0,0.0,0.0,29.0,4.83670091629028,2.60626721382141,0.0,0.0,0.0,0.267261236906052,0.0,1.77518904209137,0.0,0.0,1.22607982158661,0.0,0.188982233405113,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.581534683704376,0.0,91.0199966430664,0.0,0.0,0.0,1.15470051765442,0.5,3.58496260643005,0.0,1.0,21.4255065917969,31.0,0.0,0.0,8.90347480773926,1.0,292.715423583984,10.8552122116089,0.0,1.0,272.423522949219,15.6162281036377,0.0,248.507400512695,0.0,2.95173740386963,0.0,0.0,1.0,153.106109619141,1.0
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InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,12.8900003433228,116.230491638184,0.25,0.0,0.0,7.0,0.0,0.0,36.0,5.98312759399414,0.0,3.78769373893738,0.577350258827209,3.0,0.0,2.38110160827637,0.0,3.37694931030273,0.0,1.0,2.19858479499817,0.0,3.30192732810974,0.0,1.73736357688904,0.0,0.333333343267441,0.971404492855072,0.451184451580048,0.296793252229691,0.0,1.0,0.0,0.397264182567596,0.310429453849792,0.0,0.0,0.102226622402668,6.125,-0.0610577873885632,0.0,0.0,0.741581618785858,2.51999998092651,0.00928178243339062,0.0,1.09341299533844,1.79999995231628,0.0059094768948853,0.0,0.0,1.02022004127502,0.0,-0.00524678314104676,0.0215165745466948,0.0,0.0459140762686729,54.0,5.31315803527832,2.75817728042603,0.0,0.0,0.5,0.275484442710876,0.0,1.98894071578979,0.0,0.0,1.06484615802765,0.0,0.715831577777863,0.0,1.0,2.0,0.311291962862015,0.146382629871368,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.538406193256378,0.0833333358168602,140.020004272461,0.0,0.0,0.16666667163372,1.04004192352295,1.15470051765442,4.0,0.0,0.0,16.0727424621582,61.0,0.0,0.0,10.2841081619263,1.0,392.147521972656,14.8925657272339,0.0,1.0,414.675811767578,11.0696601867676,0.0,489.950592041016,0.0,6.90347480773926,0.0,0.0,4.0,333.8896484375,0.0
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InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,20.2299995422363,96.9955673217773,0.5,0.0,0.0,4.0,0.0,0.0,22.0,5.5355339050293,2.0,3.41421365737915,0.0,0.0,0.0,5.67623996734619,0.0,2.06066012382507,0.0,0.0,1.20710682868958,3.0,0.0,0.0,0.676776707172394,0.0,1.0,0.353553384542465,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0898816660046577,7.0,-0.0312512777745724,0.0,0.0,0.0,6.0,-0.0216246005147696,0.0,0.0,6.0,0.00188035704195499,0.0,0.0,0.0,1.0,0.0119093786925077,0.0,0.0,0.0,54.0,4.7232346534729,2.67316436767578,0.0,0.0,0.0,0.0,0.0,1.39193475246429,0.0,0.0,0.698135018348694,0.0,0.359053403139114,0.0,1.0,0.0,0.170555755496025,0.0527046285569668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911349415779114,0.0,282.010009765625,0.0,0.0,0.0,1.91925978660583,0.0,3.80735492706299,0.0,0.0,7.77446889877319,56.0,0.0,0.0,6.33209180831909,0.0,251.791549682617,5.33209180831909,0.0,2.0,227.925369262695,4.33209180831909,0.0,188.574081420898,0.0,3.33209204673767,0.0,0.0,2.0,142.990936279297,2.0
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,110.959999084473,1452.2431640625,0.454545468091965,,0.0,22.0,,0.0,82.0,13.4328746795654,0.0,8.59346580505371,1.41957592964172,4.0,0.0,5.32517290115356,0.176776692271233,7.32878637313843,0.0,0.0,5.23523759841919,3.0,5.51069116592407,0.0,4.01741123199463,0.0,0.833333313465118,2.57637596130371,1.54124927520752,3.89029359817505,,,0.836242616176605,6.37894535064697,5.63368225097656,0.0,0.0,0.341792225837708,16.0555553436279,-0.258440911769867,0.0,,2.27692127227783,8.22684288024902,0.201358571648598,0.0,3.26561498641968,6.14400005340576,-0.194342568516731,0.0,0.0,2.90467572212219,,0.0954204350709915,0.0277777779847383,0.0,0.0655177310109138,307.0,14.3969869613647,11.1060810089111,0.0,0.0,0.333333343267441,2.58399653434753,0.0,11.2886247634888,0.335410207509995,0.0,9.15103435516357,0.0,8.21018314361572,0.0,2.0,2.0,5.11293649673462,4.05038070678711,0.0,0.0,2.44117069244385,0.0,0.0,0.0,0.5,0.0,0.95074862241745,0.0833333358168602,850.070007324219,0.16666667163372,0.0,0.142258897423744,2.60468912124634,0.478091448545456,5.16992521286011,0.0,0.0,51.2953643798828,708.0,0.0,0.0,42.2656745910645,0.0,1418.84057617188,58.8993225097656,0.0,4.0,1551.7314453125,49.6327514648438,0.0,1910.88977050781,,46.1238098144531,,,6.0,1798.82666015625,0.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,20.2299995422363,28.9534301757812,0.25,,0.0,5.0,,0.0,30.0,5.11288404464722,0.0,3.3938467502594,0.288675129413605,5.0,,6.08364343643188,0.0,2.74318218231201,0.0,,1.89384686946869,0.0,3.04182171821594,0.0,1.30671286582947,0.0,0.333333343267441,0.901047587394714,0.20412415266037,0.086066298186779,,,0.0,0.0745356008410454,0.0573775321245193,0.0,0.0,0.0549920089542866,5.14285707473755,-0.0175801925361156,0.0,,0.40824830532074,2.34375,-0.00918847601860762,0.0,0.433012694120407,1.5,-0.000699272553902119,0.0,0.0,0.40824830532074,,-2.80631793430075e-05,0.0320750139653683,0.0,0.0143443830311298,45.0,3.83396482467651,2.13429045677185,0.0,,0.0,0.0745356008410454,0.0,1.33554911613464,0.0,0.0,0.756193578243256,0.0,0.427994102239609,0.0,0.0,1.0,0.242140486836433,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.456924378871918,0.102062076330185,127.01000213623,0.0,0.0,0.102062076330185,0.0,0.0,3.80735492706299,0.0,0.0,7.77446889877319,42.0,0.0,,7.33209180831909,0.0,270.770050048828,8.66418361663818,0.0,0.0,280.435668945312,5.66418409347534,0.0,309.035888671875,,1.33209192752838,,,6.0,183.180419921875,0.0
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InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,20.2299995422363,96.9955673217773,0.5,0.0,0.0,4.0,0.0,0.0,22.0,5.5355339050293,2.0,3.41421365737915,0.0,0.0,0.0,5.67623996734619,0.0,2.06066012382507,0.0,0.0,1.20710682868958,3.0,0.0,0.0,0.676776707172394,0.0,1.0,0.353553384542465,0.176776692271233,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0898816660046577,7.0,-0.0312512777745724,0.0,0.0,0.0,6.0,-0.0216246005147696,0.0,0.0,6.0,0.00188035704195499,0.0,0.0,0.0,1.0,0.0119093786925077,0.0,0.0,0.0,54.0,4.7232346534729,2.67316436767578,0.0,0.0,0.0,0.0,0.0,1.39193475246429,0.0,0.0,0.698135018348694,0.0,0.359053403139114,0.0,1.0,0.0,0.170555755496025,0.0527046285569668,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.911349415779114,0.0,282.010009765625,0.0,0.0,0.0,1.91925978660583,0.0,3.80735492706299,0.0,0.0,7.77446889877319,56.0,0.0,0.0,6.33209180831909,0.0,251.791549682617,5.33209180831909,0.0,2.0,227.925369262695,4.33209180831909,0.0,188.574081420898,0.0,3.33209204673767,0.0,0.0,2.0,142.990936279297,2.0
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InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,185.932998657227,0.400000005960464,0.0,0.0,5.0,0.0,0.0,30.0,6.56891393661499,2.0,3.62589764595032,0.816496610641479,0.0,0.0,1.0,0.0,3.3650438785553,0.0,0.0,1.32136726379395,0.0,2.82842707633972,0.0,0.666666686534882,0.0,0.666666686534882,0.666666686534882,0.0,0.333333343267441,0.0,0.0,0.0,0.16666667163372,0.333333343267441,0.0,0.0,0.00670999940484762,8.0,-0.00372301391325891,0.0,0.0,0.577350258827209,3.9375,0.00121886190026999,0.0,0.333333343267441,7.19999980926514,0.000971426081378013,0.0,0.0,0.666666686534882,0.0,-0.0045738616026938,0.0,0.0,0.0,56.0,6.154700756073,2.91068363189697,0.0,0.0,0.333333343267441,0.577350258827209,0.0,2.48803377151489,0.0,0.0,0.75,0.0,0.333333343267441,0.0,4.0,0.0,0.333333343267441,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.707446873188019,0.0,385.0,1.62865054607391,2.0,0.0,3.26598644256592,4.0,4.0,0.0,0.0,8.0,74.0,0.0,0.0,7.0,0.0,387.452789306641,8.0,0.0,4.0,369.910003662109,5.0,0.0,381.741851806641,0.0,4.0,0.0,0.0,2.0,248.440658569336,0.0
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InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,43.3699989318848,720.509521484375,0.5,0.0,0.0,20.0,,0.0,78.0,11.3804693222046,0.0,7.75402021408081,0.90824830532074,9.0,0.0,11.3306121826172,0.0,6.76456069946289,0.16666667163372,0.0,5.22563219070435,0.0,10.1704950332642,0.0,3.9848473072052,0.0,1.0,3.10964512825012,1.85924303531647,0.415133714675903,,,1.21756958961487,0.450136780738831,0.434214740991592,0.0,0.0,0.17431016266346,12.4567470550537,-0.0481340959668159,0.5,,1.85349261760712,6.07438039779663,-0.0235756859183311,0.333333343267441,2.2657356262207,3.76923084259033,-0.00190581427887082,0.0,0.0,2.58970403671265,,-0.0435391068458557,0.0598527938127518,0.0,0.0368574000895023,259.0,8.36811065673828,4.72905445098877,0.0,0.0,0.965489387512207,0.247886165976524,0.0,3.16612553596497,0.0,0.0,2.02644681930542,0.0124225998297334,1.26051509380341,0.0,0.0,3.0,0.80852085351944,0.321238815784454,0.0,0.0,0.172450825572014,0.0,0.0,0.0,0.0,0.0,0.866353690624237,0.185395404696465,436.040008544922,0.0,0.0,0.179206877946854,0.0,0.0,5.0,0.0,0.0,18.6833953857422,489.0,0.0,0.0,18.9373016357422,0.0,776.751037597656,25.0993919372559,0.0,0.0,870.105224609375,22.989107131958,0.0,1105.35046386719,,17.1587371826172,,1.0,12.0,984.257629394531,0.0
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,20.2299995422363,24.9295864105225,0.5,0.0,0.0,6.0,0.0,0.0,28.0,5.91421365737915,0.0,3.12132024765015,1.20710682868958,0.0,0.0,0.5,0.25,2.87132024765015,0.0,0.0,1.91421353816986,1.0,0.0,0.0,0.25,2.0,1.0,0.0,0.0,0.626202881336212,0.0,0.0,0.0,0.272406101226807,0.0,0.0,0.0,0.0844352319836617,7.0,-0.0301410686224699,0.0,0.0,1.70710682868958,2.34375,-0.0126671520993114,0.0,1.0,2.66666674613953,0.000635935924947262,0.0,0.0,0.0,1.0,-4.53322791145183e-05,0.0,1.0,0.0,34.0,4.73167085647583,2.32294201850891,1.0,0.0,0.0,0.525750935077667,0.0,1.77174508571625,0.079056940972805,0.0,0.999393343925476,0.0,0.102062076330185,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.768235802650452,0.0,214.009994506836,0.908560276031494,0.0,0.0,3.30192732810974,0.0,3.80735492706299,1.88988161087036,0.0,7.77446889877319,44.0,1.0,0.0,6.33209180831909,0.0,256.9697265625,8.99627590179443,0.0,2.0,253.423736572266,6.66418409347534,1.0,292.965393066406,0.0,1.0,0.0,0.0,0.0,174.417388916016,1.0
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,26.0200004577637,22.8305397033691,0.5,0.0,0.0,2.0,0.0,0.0,14.0,4.12132024765015,0.0,2.41421365737915,0.0,0.0,0.0,2.38110160827637,0.0,1.35355341434479,0.0,0.0,0.70710676908493,3.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0296331718564034,5.0,-0.0120891099795699,0.0,0.0,0.0,4.0,-0.0025251773186028,0.0,0.0,4.0,-0.000195963642909192,0.0,0.0,0.0,0.0,-6.33497484159307e-06,0.0,0.0,0.0,24.0,3.69867062568665,2.11535501480103,0.0,0.0,0.0,0.0,1.0,1.14222848415375,0.0,0.0,0.557677507400513,0.0,0.20412415266037,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.607926964759827,0.0,205.009994506836,0.0,0.0,0.0,1.65096366405487,0.0,3.32192802429199,0.0,0.0,5.35998821258545,20.0,0.0,0.0,4.16618537902832,0.0,156.73908996582,3.16618514060974,0.0,2.0,132.316009521484,2.16618514060974,0.0,95.8805923461914,0.0,1.16618525981903,0.0,0.0,0.0,57.0459022521973,2.0
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InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,46.5299987792969,319.019897460938,0.5,,0.0,14.0,,0.0,50.0,8.26758480072021,1.0,5.27438688278198,0.606493055820465,3.0,,2.94168281555176,0.0,4.23293828964233,0.117851130664349,,3.57280492782593,0.0,7.06555128097534,0.0,2.45243382453918,0.0,1.0,1.80933880805969,0.996030151844025,0.392601042985916,,,0.336787670850754,0.415612012147903,0.392622888088226,0.0,0.0,0.351640582084656,9.09090900421143,-0.154692515730858,0.16666667163372,,1.51372230052948,4.13265323638916,-0.0545608550310135,0.516397774219513,1.93947446346283,2.21453285217285,0.0967643857002258,0.0,0.0,2.29637384414673,,-0.113830149173737,0.0240562614053488,0.0,0.0344681032001972,101.0,6.07311105728149,3.09839057922363,0.0,,1.65096366405487,0.219700336456299,0.0,2.04913735389709,0.0,0.0,1.33986151218414,0.0152145158499479,0.767520546913147,0.0,1.0,3.0,0.462006390094757,0.165331438183784,0.0,1.0,0.0492044426500797,0.0,0.0,0.0,0.0,0.0,0.696755707263947,0.0680413842201233,251.029998779297,0.0,0.0,0.164266422390938,0.961124539375305,1.04004192352295,4.45943164825439,0.0,0.0,13.3234071731567,154.0,0.0,0.0,12.3283681869507,1.0,477.889282226562,15.6604595184326,0.0,0.0,527.120422363281,16.7670211791992,0.0,665.341796875,,10.9925518035889,,,5.0,586.152709960938,0.0
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,32.5900001525879,400.731109619141,0.5,,0.0,14.0,,0.0,50.0,8.26758480072021,1.0,5.25321865081787,0.594819009304047,3.0,,2.70160007476807,0.0,4.31605911254883,0.232307806611061,,3.53498530387878,0.0,5.55315780639648,0.0,2.47043418884277,0.0,1.0,1.68295919895172,0.82509046792984,0.853322386741638,,,0.350158929824829,0.841634333133698,0.847014546394348,0.0,0.0,0.173288702964783,9.09090900421143,-0.121180921792984,0.0,,1.63774406909943,4.13265323638916,0.0598193369805813,0.0,2.14705300331116,2.21453285217285,-0.042984988540411,0.0,0.0,2.6682186126709,,0.0484238862991333,0.0240562614053488,0.0,0.0620917864143848,101.0,6.837721824646,3.55096817016602,0.0,,2.38110160827637,0.353213131427765,0.0,2.53573107719421,0.0,0.0,1.84538280963898,0.114106573164463,0.967698037624359,0.0,1.0,3.0,0.525134742259979,0.207572743296623,0.0,1.0,0.0749108344316483,0.0,0.0,0.0,0.0,0.0,0.885855853557587,0.0680413842201233,251.029998779297,0.0,0.0,0.184195280075073,1.15470051765442,1.88988161087036,4.45943164825439,0.0,0.0,19.8472099304199,154.0,0.0,,13.6161994934082,0.0,610.031677246094,18.7893104553223,0.0,1.0,671.35546875,20.6858596801758,0.0,850.2587890625,,14.2243795394897,,,5.0,756.562133789062,0.0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,182.159240722656,0.400000005960464,,0.0,10.0,,0.0,42.0,6.85337114334106,0.0,4.19837713241577,0.760079681873322,3.0,,1.65096366405487,0.0,3.87279200553894,0.16666667163372,,2.86036610603333,0.0,5.85380077362061,0.0,1.81676292419434,0.0,0.666666686534882,1.33160018920898,0.504473328590393,0.790402293205261,,,0.0680413842201233,0.711787641048431,0.838514804840088,0.0,0.0,0.00474509876221418,7.11111116409302,-0.000931941729504615,0.0,,1.47827804088593,2.72222232818604,-0.00120459171012044,0.0,1.55802857875824,1.70414197444916,-0.00050750479567796,0.0,0.0,2.07593297958374,,-0.000665234925691038,0.0240562614053488,0.0,0.0721687823534012,67.0,6.23205089569092,3.23803377151489,0.0,,1.65096366405487,0.455341815948486,0.0,2.58771324157715,0.0,0.0,1.66241073608398,0.0833333358168602,0.891346037387848,0.0,3.0,3.0,0.562731385231018,0.186004236340523,0.0,3.0,0.0240562614053488,0.0,0.0,0.0,0.0,0.0,0.547384202480316,0.0680413842201233,369.0,0.766309440135956,0.0,0.20412415266037,3.47938084602356,4.44149208068848,4.16992521286011,0.0,0.0,9.0,84.0,0.0,0.0,9.0,0.0,487.7451171875,12.0,0.0,3.0,525.672973632812,10.0,0.0,663.194458007812,,4.0,,,3.0,510.820190429688,0.0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,26.2999992370605,179.935165405273,0.5,0.0,0.0,7.0,0.0,0.0,34.0,7.27602100372314,1.0,4.16390228271484,0.696923434734344,0.0,0.0,0.333333343267441,0.0,3.48461723327637,0.0,0.0,1.93373966217041,1.0,2.37841415405273,0.0,0.821975290775299,0.0,1.0,0.686886727809906,0.235702261328697,0.234708055853844,1.0,0.0,0.0,0.127031445503235,0.135305806994438,0.0,0.0,0.272491365671158,9.0,-0.18455383181572,0.0,0.0,0.781474411487579,4.83950614929199,0.077339380979538,0.5,0.488641947507858,5.87755107879639,-0.0248608682304621,0.0,0.0,0.638071179389954,0.0,-0.00335005484521389,0.0,0.0,0.0,74.0,5.88541078567505,2.95679569244385,0.0,0.0,0.333333343267441,0.456360816955566,0.0,2.22801089286804,0.0,0.0,0.725592255592346,0.0,0.307725459337234,0.0,2.0,0.0,0.198287114500999,0.0680413842201233,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.983451545238495,0.0,328.019989013672,0.721124768257141,1.0,0.0,2.21041893959045,2.57512259483337,4.16992521286011,0.0,1.0,10.5489377975464,104.0,0.0,0.0,8.99627590179443,2.0,322.956390380859,10.7707452774048,0.0,3.0,311.298675537109,8.66045951843262,0.0,320.116241455078,0.0,5.33209180831909,1.0,0.0,1.0,240.626846313477,0.0
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,26.2999992370605,217.366500854492,0.5,0.0,0.0,7.0,0.0,0.0,36.0,7.81999111175537,0.0,4.77005577087402,0.40824830532074,0.0,0.0,5.67623996734619,0.0,3.59673547744751,0.0,0.0,1.88502776622772,5.0,1.34123075008392,0.0,1.15613925457001,0.0,1.0,0.692513883113861,0.40129292011261,0.0589255653321743,1.0,0.0,0.216506347060204,0.0416666679084301,0.0294627826660872,0.0,0.0,0.270854264497757,10.0,-0.165358111262321,0.0,0.0,0.288675129413605,7.11111116409302,0.0505840219557285,0.5,0.20412415266037,9.14285755157471,-0.0157026406377554,0.0,0.0,0.144337564706802,0.0,-0.00452675018459558,0.0,0.0,0.0,111.0,6.8520302772522,3.90403032302856,0.0,0.0,0.0,0.0833333358168602,0.0,2.40070343017578,0.0,0.0,1.30321621894836,0.0,0.744736313819885,0.0,2.0,0.0,0.40160807967186,0.180117547512054,0.0,0.0,0.0869001746177673,0.0,0.0,0.0,0.0,0.0,0.954437732696533,0.0,535.02001953125,0.125,1.0,0.0,2.83101272583008,0.755928933620453,4.32192802429199,0.0,0.0,11.5489377975464,158.0,0.0,0.0,9.99627590179443,1.0,359.117279052734,10.7707452774048,0.0,3.0,339.638153076172,7.66418409347534,0.0,321.548858642578,0.0,6.66418409347534,1.0,0.0,0.0,262.498748779297,4.0
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,68.2799987792969,282.708404541016,0.428571432828903,,0.0,15.0,,0.0,56.0,9.13782787322998,0.0,5.60906076431274,1.0,4.0,,3.30192732810974,0.0,5.16289377212524,0.333333343267441,,3.70211458206177,0.0,5.65685415267944,0.0,2.47831320762634,0.0,0.75,1.65307700634003,1.18122553825378,0.379914999008179,,,0.829344630241394,0.32599276304245,0.261677622795105,0.0,0.0,0.114684239029884,10.0833330154419,0.00378092029131949,1.30139529705048,,2.0808801651001,4.296875,-0.0181348770856857,0.0,2.0483078956604,2.77777767181396,0.00140373723115772,0.200000002980232,0.0,1.94267082214355,,-0.0100824106484652,0.0277777779847383,0.0,0.0248451996594667,126.0,5.83682155609131,2.99887752532959,0.0,0.0,0.333333343267441,0.223606795072556,0.0,2.03061723709106,0.0,0.0,1.27134621143341,0.0248451996594667,0.696064651012421,0.0,0.0,2.0,0.407782405614853,0.174396336078644,0.0,0.0,0.0627942606806755,0.0,0.0,0.0,0.0,0.0,0.532445311546326,0.0833333358168602,124.059997558594,0.0,0.0,0.0962250456213951,0.0,0.0,4.58496236801147,0.0,0.0,15.8178520202637,206.0,0.0,0.0,14.5462341308594,0.0,423.609893798828,19.5420475006104,0.0,0.0,473.367034912109,18.321475982666,0.0,599.397521972656,,12.9891061782837,,,6.0,512.763977050781,0.0
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InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,12.8900003433228,173.076263427734,0.5,0.0,0.0,9.0,0.0,0.0,40.0,6.69023466110229,0.0,4.3256983757019,0.492799282073975,3.0,0.0,2.94168281555176,0.0,3.53414583206177,0.0,1.0,2.7127788066864,1.0,5.18735837936401,0.0,1.73736357688904,0.0,1.0,1.37377345561981,0.686886727809906,0.387668341398239,0.0,0.0,0.117851130664349,0.32911679148674,0.320374995470047,0.0,0.0,0.0781053677201271,7.11111116409302,-0.0343853570520878,0.0,0.0,0.901047587394714,3.23966932296753,-0.00732326786965132,0.0,0.937443673610687,2.0,0.000308536895317957,0.0,0.0,1.06903564929962,0.0,0.000299054809147492,0.0215165745466948,0.0,0.0367310903966427,77.0,5.88637113571167,3.24182462692261,0.0,0.0,0.333333343267441,0.246950581669807,0.0,2.16138195991516,0.0,0.0,1.38086748123169,0.0,0.70757257938385,0.0,2.0,2.0,0.476322621107101,0.230735912919044,0.0,1.0,0.0304290316998959,0.0,0.0,0.0,0.0,0.0,0.854747533798218,0.0833333358168602,328.010009765625,0.16666667163372,0.0,0.142258897423744,2.91253972053528,1.59054148197174,4.16992521286011,0.0,0.0,9.35998821258545,90.0,0.0,0.0,9.33237075805664,1.0,432.434173583984,11.498556137085,0.0,2.0,456.961700439453,9.33237075805664,0.0,544.679931640625,0.0,4.16618537902832,0.0,0.0,3.0,419.078277587891,1.0
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,20.2299995422363,57.6082992553711,0.5,0.0,0.0,9.0,0.0,0.0,34.0,6.78445720672607,0.0,3.50403594970703,1.33915197849274,0.0,0.0,0.0,0.20412415266037,3.49683523178101,0.696923434734344,0.0,2.47417974472046,0.0,0.5,0.20412415266037,0.40824830532074,1.0,1.0,0.0,0.0,1.42323648929596,0.0,0.0,0.0,0.490902841091156,0.120601132512093,0.0,0.0,0.0841188654303551,8.0,-0.0306092798709869,0.0,0.0,2.93712306022644,2.51999998092651,-0.0112728346139193,0.0,1.63299322128296,2.22222232818604,-8.96886267582886e-05,0.0,0.0,0.40824830532074,1.0,-8.76298727234825e-05,0.0,1.0,0.0,41.0,5.6019139289856,2.7056577205658,1.0,0.0,0.0,0.738465249538422,0.0,2.44656038284302,0.0645497217774391,1.0,1.41644489765167,0.3379867374897,0.16666667163372,0.0645497217774391,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.788216292858124,0.0,305.010009765625,1.94416129589081,0.0,0.0,1.94196712970734,2.55577230453491,4.0,2.37841415405273,1.0,8.77446937561035,62.0,1.0,0.0,7.33209180831909,0.0,341.209716796875,10.9962759017944,0.0,3.0,349.527862548828,9.99627590179443,1.0,432.374176025391,0.0,2.0,0.0,0.0,0.0,310.646331787109,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,34.1399993896484,126.101943969727,0.400000005960464,,0.0,9.0,,0.0,40.0,6.69023466110229,0.0,4.30453062057495,0.5,5.0,,6.08364343643188,0.0,3.6421070098877,0.16666667163372,,2.59263896942139,0.0,3.04182171821594,0.0,1.80083346366882,0.0,0.666666686534882,1.25044357776642,0.451184451580048,0.189957499504089,,,0.235702261328697,0.16965363919735,0.12663833796978,0.0,0.0,0.0571355521678925,7.11111116409302,0.000768145197071135,0.5,,1.04044008255005,3.23966932296753,-0.0163359250873327,0.0,1.05473780632019,2.0,-0.0120759401470423,0.0,0.0,1.04044008255005,,-0.000895114382728934,0.0320750139653683,0.0,0.0143443830311298,69.0,4.65046167373657,2.49943876266479,0.0,,0.0,0.111803397536278,,1.59265899658203,0.0,0.0,0.967012107372284,0.0124225998297334,0.549710214138031,0.0,0.0,1.0,0.312413334846497,0.0692608058452606,0.0,0.0,0.0234242789447308,0.0,0.0,0.0,0.0,0.0,0.563648700714111,0.102062076330185,124.029998779297,0.0,0.0,0.0589255653321743,0.0,0.0,4.16992521286011,0.0,0.0,10.9089260101318,88.0,0.0,,10.2731170654297,0.0,326.585784912109,12.7710237503052,0.0,0.0,350.343994140625,10.660737991333,0.0,409.316162109375,,6.49455308914185,,,6.0,301.99365234375,0.0
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,23.7900009155273,413.832092285156,0.5,0.0,0.0,10.0,0.0,0.0,46.0,9.77817440032959,0.0,6.41421365737915,0.0,0.0,0.0,17.1586456298828,0.0,4.1819806098938,0.0,0.0,2.70710682868958,10.0,0.0,0.0,1.73743689060211,0.0,1.0,1.10355341434479,0.691941738128662,0.0,0.0,0.0,0.426776707172394,0.0,0.0,0.0,0.0,0.09846381098032,13.0,-0.0162158533930779,0.0,0.0,0.0,12.0,-0.0282709784805775,0.0,0.0,12.0,-0.00442190608009696,0.0,0.0,0.0,0.0,-0.00031278096139431,0.0,1.0,0.0,216.0,9.01828098297119,5.78426694869995,0.0,1.0,0.0,0.0,0.0,3.73654103279114,0.0,0.0,2.39213347434998,0.0,1.51471710205078,0.0,1.0,0.0,0.946066737174988,0.580581843852997,0.0,0.0,0.348033368587494,0.0,0.0,0.0,0.0,0.0,0.60184246301651,0.0,1069.01000976562,0.0,0.0,0.0,2.24067330360413,0.0,4.70043992996216,0.0,0.0,13.3599882125854,364.0,1.0,0.0,12.1661853790283,0.0,577.542541503906,11.1661853790283,0.0,1.0,554.667053222656,10.1661853790283,0.0,516.010498046875,0.0,9.16618537902832,0.0,0.0,0.0,467.214233398438,10.0
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,46.5299987792969,336.411285400391,0.5,,0.0,15.0,,0.0,50.0,8.26758480072021,1.0,5.29122352600098,0.52578341960907,3.0,,3.14734530448914,0.0,4.12667608261108,0.19245009124279,,3.68572473526001,0.0,6.23320865631104,0.0,2.70473051071167,0.0,1.0,1.62027525901794,0.786432921886444,0.429475396871567,,,0.406526267528534,0.478892982006073,0.424698114395142,0.0,0.0,0.355402946472168,9.09090900421143,-0.1446892619133,0.25,,1.63915002346039,4.13265323638916,-0.0412480942904949,0.516397774219513,2.42161870002747,1.9753086566925,0.0059525347314775,0.0,0.0,2.66466617584229,,-0.0751284211874008,0.0240562614053488,0.0,0.0344681032001972,97.0,6.07311105728149,3.10437345504761,0.0,,2.38110160827637,0.198160603642464,0.0,2.015958070755,0.0,0.0,1.3770934343338,0.0318100564181805,0.799119412899017,0.0,1.0,3.0,0.425785154104233,0.150117918848991,0.0,1.0,0.0575552992522717,0.0,0.0,0.0,0.0,0.0,0.847150683403015,0.0680413842201233,251.029998779297,0.0,0.0,0.164266422390938,0.961124539375305,1.04004192352295,4.45943164825439,0.0,0.0,13.3234071731567,150.0,0.0,0.0,12.3283681869507,1.0,482.715423583984,15.6604595184326,0.0,0.0,534.674194335938,18.0991134643555,0.0,678.915405273438,,12.7670211791992,,,5.0,622.16748046875,0.0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,88.5100021362305,394.561065673828,0.428571432828903,,0.0,18.0,,0.0,62.0,10.0080718994141,0.0,6.01974439620972,1.20511829853058,3.0,,1.65096366405487,0.0,5.70230436325073,0.398974478244781,,4.07534074783325,0.0,5.85380077362061,0.0,3.05712747573853,0.0,0.75,1.92928433418274,1.22185516357422,0.478860557079315,,,0.868330419063568,0.469695717096329,0.408507853746414,0.0,0.0,0.184786841273308,11.0769233703613,0.0112488958984613,2.19557762145996,,2.486496925354,4.48148155212402,-0.0279140081256628,0.0,3.18600940704346,2.72108840942383,-0.0653604194521904,0.200000002980232,0.0,3.51411080360413,,-0.0164732709527016,0.0240562614053488,0.0,0.0322748608887196,135.0,6.20668458938599,3.13915109634399,0.0,0.0,1.65096366405487,0.278170645236969,0.0,2.18723678588867,0.0,0.0,1.36651206016541,0.0398475527763367,0.779776215553284,0.0,0.0,3.0,0.430139660835266,0.186881586909294,0.0,0.0,0.0674854218959808,0.0,0.0,0.0,0.0,0.0,0.541956901550293,0.0680413842201233,133.070007324219,0.0,0.0,0.146608799695969,0.0,0.0,4.70043992996216,0.0,0.0,17.592321395874,246.0,0.0,0.0,15.8783264160156,0.0,470.041442871094,22.2062301635742,0.0,0.0,534.813110351562,22.5391273498535,0.0,704.638000488281,,19.4236030578613,,,6.0,640.5087890625,0.0
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,12.8900003433228,539.418640136719,0.428571432828903,,0.0,14.0,,0.0,58.0,8.22576808929443,0.0,5.96632671356201,0.333333343267441,9.0,,12.7816572189331,0.0,4.7961802482605,0.0833333358168602,,3.96632647514343,0.0,9.02609539031982,0.0,3.21114253997803,0.0,0.75,2.55807828903198,1.17851126194,0.38490018248558,,,0.833333313465118,0.487477600574493,0.477051168680191,0.0,0.0,0.0791390165686607,8.59171581268311,-0.0437047258019447,0.0,,0.942809045314789,4.296875,0.000798790482804179,0.0,1.5,2.25,0.00336011056788266,0.0,0.0,1.88561809062958,,-2.30874684348237e-05,0.0569202154874802,0.0,0.0284601077437401,140.0,6.64336585998535,3.92109823226929,0.0,0.0,1.0,0.16666667163372,0.0,2.60191416740417,0.0,0.0,1.78744292259216,0.0277777779847383,1.17496716976166,0.0,0.0,2.0,0.74839848279953,0.28460106253624,0.0,2.0,0.160140365362167,0.0,0.0,0.0,0.0,0.0,0.784091472625732,0.20412415266037,352.010009765625,0.0,0.0,0.117851130664349,0.0,0.0,4.58496236801147,0.0,0.0,12.3599882125854,198.0,0.0,0.0,13.3323707580566,2.0,679.105163574219,16.3323707580566,0.0,0.0,758.779113769531,14.1661853790283,0.0,950.38134765625,,10.1661853790283,,,7.0,821.53955078125,0.0
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,100.099998474121,1581.49328613281,0.999000012874603,0.0,0.5,29.0,0.0,0.0,78.0,12.3449354171753,0.0,7.48443508148193,1.35082602500916,0.0,2.0,1.31037068367004,0.0680413842201233,6.53431987762451,0.70412415266037,0.0,5.59839677810669,3.0,4.22385740280151,0.144337564706802,4.94639730453491,1.65096366405487,999.0009765625,2.32439947128296,1.78029310703278,1.84601128101349,0.0,0.0,0.470672875642776,2.50292420387268,2.28084921836853,0.0,1.0,0.345757186412811,17.0,-0.207821100950241,0.25,0.0,3.90695214271545,6.80529308319092,0.177105411887169,0.0,7.42279386520386,3.0625,-0.282187759876251,0.0,0.0,7.93607807159424,1.0,0.139753714203835,0.0125000001862645,0.0,0.0369551926851273,1935228928.0,10.2650566101074,5.77244710922241,1.0,0.0,2.67269611358643,0.741279900074005,0.0,4.32136821746826,0.0510310381650925,3.03934264183044,3.25481605529785,0.247892439365387,2.14066171646118,0.0462905988097191,3.0,0.0,1.04178655147552,0.636799693107605,0.0,0.0,0.135735049843788,0.0,1.0,0.0,0.0,0.0,,0.0481125228106976,817.059997558594,0.655185341835022,3.0,0.206136032938957,3.62324571609497,3.44513130187988,5.08746290206909,1.19055080413818,1.0,28.0604515075684,16000000000.0,0.0,0.0,18.9987106323242,2.0,1152.291015625,29.6904029846191,0.0,3.0,1327.97204589844,35.9934196472168,0.0,1884.35693359375,0.0,38.6536483764648,0.0,0.0,0.0,2085.41870117188,3.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,13.1400003433228,172.57861328125,0.25,,0.0,9.0,,0.0,46.0,6.10444784164429,0.0,4.46632671356201,0.333333343267441,4.0,,6.86171770095825,0.0,3.73552012443542,0.0833333358168602,,3.21632647514343,2.0,6.6689920425415,0.0,2.68676519393921,0.0,0.333333343267441,1.77903914451599,0.936856329441071,0.383061289787292,,,0.560395419597626,0.517322719097137,0.391456961631775,0.0,0.0,0.145050957798958,5.76000022888184,-0.0684775412082672,0.0,,0.942809045314789,2.31952667236328,-0.00928083527833223,0.0,1.5,0.996539771556854,0.00477154599502683,0.0,0.0510310381650925,1.41421353816986,,0.000461352872662246,0.0867033451795578,0.0,0.0820131227374077,70.0,5.13186311721802,3.17370295524597,0.0,,1.0,0.160987630486488,0.0,2.20618438720703,0.0,0.0,1.6015739440918,0.0240562614053488,1.12212014198303,0.0,0.0,2.0,0.609799146652222,0.268060028553009,0.0,1.0,0.133440062403679,0.0,0.0,0.0,0.0,0.117851130664349,0.669122219085693,0.25,252.009994506836,0.0,0.0,0.294627815485001,0.0,0.0,4.16992521286011,0.0,0.0,9.77446937561035,79.0,0.0,0.0,10.6641836166382,0.0,446.05419921875,13.9962759017944,0.0,1.0,506.601531982422,9.66418361663818,0.0,660.2373046875,,4.33209180831909,,,5.0,429.914581298828,1.0
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,46.5299987792969,814.431091308594,0.444444447755814,,0.0,21.0,,0.0,78.0,11.3804693222046,0.0,7.7708568572998,0.811611413955688,9.0,,10.1548261642456,0.0,6.64261770248413,0.19245009124279,,5.33859014511108,0.0,11.4499855041504,0.0,4.31372308731079,0.0,0.800000011920929,3.08332085609436,1.59447717666626,0.459655255079269,,,0.992761492729187,0.52942305803299,0.504244685173035,0.0,0.0,0.308171808719635,12.4567470550537,-0.16556915640831,0.25,,1.87561523914337,6.07438039779663,0.0665507242083549,0.70710676908493,2.97497844696045,3.49519896507263,-0.130318507552147,0.0,0.0,3.57279539108276,,0.0945027992129326,0.0598527938127518,0.0,0.0394060574471951,238.0,8.45986270904541,4.82401323318481,0.0,0.0,3.14734530448914,0.246426552534103,0.0,3.21972107887268,0.0,0.0,2.07771754264832,0.0306620299816132,1.29680478572845,0.0,0.0,3.0,0.783696174621582,0.284300923347473,0.0,1.0,0.144257128238678,0.0,0.0,0.0,0.0,0.0,0.869790315628052,0.185395404696465,489.029998779297,0.0,1.0,0.203614637255669,0.0,0.0,5.0,0.0,0.0,18.3234062194824,459.0,0.0,0.0,18.3283672332764,1.0,821.005004882812,24.7670211791992,0.0,0.0,919.78564453125,24.3209190368652,0.0,1172.68969726562,,21.2056732177734,,,11.0,1072.47143554688,0.0
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,46.5299987792969,562.1337890625,0.333333343267441,,0.0,17.0,,0.0,56.0,9.13782787322998,1.0,5.68507051467896,0.798943161964417,2.0,,1.5,0.0,4.75040674209595,0.232307806611061,,4.08406734466553,0.0,6.60385465621948,0.0,2.81586194038391,0.0,0.5,2.07271194458008,1.08724701404572,0.887118935585022,,,0.454138457775116,1.08039379119873,1.20313084125519,0.0,0.0,0.373808860778809,10.0833330154419,-0.150770723819733,0.16666667163372,,2.07417607307434,4.296875,-0.0715376883745193,0.516397774219513,2.80964088439941,2.25,0.092466413974762,0.0,0.0,3.7756769657135,,-0.1163340061903,0.020833333954215,0.0,0.0707661062479019,112.0,7.95972204208374,3.99703764915466,0.0,,3.53277564048767,0.494525671005249,0.0,3.02578258514404,0.0,0.0,2.01125001907349,0.076562725007534,1.27715063095093,0.0,1.0,4.0,0.738096058368683,0.302216380834579,0.0,1.0,0.111021906137466,0.0,0.0,0.0,0.0,0.0,0.586906909942627,0.0555555559694767,229.039993286133,0.0,0.0,0.189678534865379,0.711378633975983,1.27788615226746,4.58496236801147,0.0,0.0,57.5814971923828,190.0,0.0,,18.9810428619385,1.0,691.631530761719,28.9658107757568,0.0,0.0,774.900512695312,38.9343490600586,0.0,1013.08978271484,,33.1598777770996,,,5.0,940.744995117188,0.0
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,46.5299987792969,458.888580322266,0.428571432828903,,0.0,16.0,,0.0,56.0,9.13782787322998,0.0,5.64706563949585,0.909242510795593,3.0,,1.65096366405487,0.0,4.9724817276001,0.232307806611061,,3.7779233455658,0.0,6.83080291748047,0.0,2.89228701591492,0.0,0.75,1.73592889308929,1.13298404216766,0.570359647274017,,,0.607878863811493,0.611829042434692,0.499862968921661,0.0,0.0,0.334244310855865,10.0833330154419,-0.120324537158012,0.25,,1.93399572372437,4.296875,-0.0198374856263399,0.40824830532074,2.79964995384216,2.49307489395142,-0.0936195105314255,0.0,0.0,2.8740599155426,,0.104990802705288,0.0240562614053488,0.0,0.0326073467731476,122.0,6.99576091766357,3.52813720703125,0.0,,3.14734530448914,0.306821972131729,0.0,2.43926572799683,0.0,0.0,1.58419382572174,0.0480966828763485,0.93613600730896,0.0,2.0,3.0,0.494468659162521,0.246500313282013,0.0,1.0,0.111205689609051,0.0,0.0,0.0,0.0,0.0,0.76743072271347,0.0680413842201233,352.029998779297,0.142857149243355,1.0,0.155437618494034,1.73205077648163,2.63586664199829,4.58496236801147,0.0,0.0,14.3234071731567,197.0,0.0,0.0,13.3283681869507,0.0,560.180541992188,17.9925518035889,0.0,1.0,621.234375,18.3246440887451,0.0,806.11376953125,,15.2093982696533,,,6.0,735.420654296875,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,28.1061096191406,0.5,0.0,0.0,2.0,0.0,0.0,14.0,4.12132024765015,2.0,2.41421365737915,0.0,0.0,0.0,2.38110160827637,0.0,1.35355341434479,0.0,0.0,0.70710676908493,1.0,0.0,0.0,0.353553384542465,0.0,1.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763,5.0,-0.0332078598439693,0.0,0.0,0.0,4.0,0.0113530382514,0.0,0.0,4.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.0198230687528849,0.0,0.0,0.0,24.0,4.12959432601929,2.19801902770996,0.0,0.0,0.0,0.0,0.0,1.0765768289566,0.0,0.0,0.534522473812103,0.0,0.303045749664307,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922108352184296,0.0,44.0200004577637,0.0,0.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,20.4255065917969,20.0,0.0,0.0,7.90347480773926,1.0,206.063125610352,6.90347480773926,0.0,1.0,174.897933959961,5.90347480773926,0.0,125.042137145996,0.0,8.71275329589844,0.0,0.0,1.0,74.689338684082,0.0
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,26.0200004577637,156.612869262695,0.428571432828903,0.0,0.0,5.0,0.0,0.0,26.0,6.24264049530029,0.0,3.91421365737915,0.0,0.0,0.0,7.47342491149902,0.0,2.41421365737915,0.0,0.0,1.45710682868958,6.0,0.0,0.0,0.853553414344788,0.0,0.75,0.478553384542465,0.25,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0,0.0296331718564034,8.0,-0.0120891109108925,0.0,0.0,0.0,7.0,-0.00252518872730434,0.0,0.0,7.19999980926514,-0.000196016044355929,0.0,0.0,0.0,0.0,-6.19201682638959e-06,0.0,0.0,0.0,74.0,5.81999111175537,3.61535501480103,0.0,0.0,0.0,0.0,1.0,2.20288872718811,0.0,0.0,1.30767750740051,0.0,0.747890949249268,0.0,1.0,0.0,0.403838753700256,0.197168782353401,0.0,0.0,0.0721687823534012,0.0,0.0,0.0,0.0,0.0,0.965196490287781,0.0,520.010009765625,0.0,0.0,0.0,2.00414514541626,0.0,4.0,0.0,0.0,8.35998821258545,84.0,0.0,0.0,7.16618537902832,0.0,323.898345947266,6.16618537902832,0.0,2.0,297.338684082031,5.16618537902832,0.0,255.672561645508,0.0,4.16618537902832,0.0,0.0,0.0,207.22102355957,5.0
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InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,40.1300010681152,144.976303100586,0.999000012874603,,0.0,9.0,,0.0,40.0,6.69023466110229,0.0,4.30453062057495,0.5,5.0,,6.08364343643188,0.0,3.6421070098877,0.16666667163372,,2.59263896942139,0.0,4.74510288238525,0.0,1.80083346366882,0.0,999.0009765625,1.25044357776642,0.451184451580048,0.130245730280876,,,0.235702261328697,0.122617043554783,0.0868304893374443,0.0,0.0,0.264795362949371,10.0,-0.138900905847549,0.5,,1.04044008255005,4.76033067703247,0.0180205646902323,0.0,1.05473780632019,3.11111116409302,-0.010925030335784,0.0,0.0,1.04044008255005,,-0.000577134662307799,0.0320750139653683,0.0,0.0160375069826841,820130816.0,4.29499959945679,2.36480784416199,0.0,,1.0,0.0833333358168602,0.0,1.46808743476868,0.0,0.0,0.891640186309814,0.0,0.506194233894348,0.0,0.0,1.0,0.287289351224899,0.054755475372076,0.0,0.0,0.0130945695564151,0.0,1.0,0.0,0.0,0.0,,0.102062076330185,106.029998779297,0.0,1.0,0.0589255653321743,0.0,0.0,4.32192802429199,0.0,0.0,14.2127227783203,9000000512.0,0.0,,9.66418361663818,1.0,357.433959960938,12.4386529922485,0.0,0.0,383.633331298828,10.3283681869507,0.0,450.459320068359,,6.32836771011353,,,0.0,335.864044189453,5.0
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InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,17.0699996948242,657.121887207031,0.5,0.0,0.0,18.0,,0.0,58.0,9.30096530914307,0.0,5.53658103942871,1.09001851081848,2.0,0.0,1.0,0.0,5.180739402771,0.461844056844711,0.0,4.21390581130981,0.0,5.08567523956299,0.0,2.82970356941223,0.0,1.0,1.69728994369507,1.07184708118439,1.59148192405701,,,0.382597297430038,1.86304497718811,2.01121258735657,0.0,0.0,0.213363349437714,10.0833330154419,-0.0360704883933067,0.0,,2.73249387741089,3.80622839927673,-0.0591859854757786,0.0,3.65220069885254,2.04081630706787,-0.0200085733085871,0.0,0.0,4.5040488243103,0.0,-0.000469412509119138,0.020833333954215,0.0,0.0812850072979927,106.0,8.46462917327881,4.31564807891846,0.0,0.0,5.67623996734619,0.621367633342743,0.0,3.44222593307495,0.0,0.0,2.70807790756226,0.243524208664894,1.4663097858429,0.0,1.0,4.0,0.726183891296387,0.410944193601608,0.0,1.0,0.127988070249557,0.0,0.0,0.0,0.0,0.0,0.847230136394501,0.0555555559694767,157.039993286133,0.0,1.0,0.198741674423218,0.577350258827209,1.91925978660583,4.58496236801147,0.0,0.0,35.9127311706543,185.0,0.0,0.0,18.1873035430908,0.0,839.675109863281,29.3746089935303,0.0,1.0,951.560607910156,47.7518539428711,0.0,1275.64880371094,,33.0676116943359,,0.0,6.0,1187.52648925781,0.0
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InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,51.2099990844727,303.690582275391,0.400000005960464,,0.0,14.0,,0.0,50.0,8.26758480072021,1.0,5.25321865081787,0.636082768440247,4.0,,5.08567523956299,0.0,4.36065673828125,0.20412415266037,,3.34855341911316,0.0,5.67623996734619,0.0,2.62088251113892,0.0,0.666666686534882,1.79927670955658,0.702221035957336,0.372172027826309,,,0.34432190656662,0.41628423333168,0.34151828289032,0.0,0.0,0.198114588856697,9.09090900421143,-0.0441579595208168,0.814325273036957,,1.48758697509766,4.13265323638916,0.00398724107071757,0.0,2.22699189186096,2.21453285217285,-0.0457524955272675,0.0,0.0,2.58764219284058,,-0.0845037698745728,0.0277777779847383,0.0,0.0284601077437401,89.0,5.55870962142944,2.94048285484314,0.0,,1.0,0.185150861740112,0.0,1.93377661705017,0.0,0.0,1.26041793823242,0.0322748608887196,0.753454267978668,0.0,0.0,2.0,0.402285575866699,0.119209244847298,0.0,1.0,0.0405527837574482,0.0,0.0,0.0,0.0,0.0,0.570104718208313,0.0833333358168602,146.039993286133,0.0,0.0,0.107038088142872,0.0,0.0,4.45943164825439,0.0,0.0,13.6833953857422,150.0,0.0,0.0,12.6052093505859,1.0,438.410339355469,16.1031150817871,0.0,0.0,487.488220214844,16.4911079406738,0.0,608.963317871094,,14.3763866424561,,,5.0,533.755615234375,0.0
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,41.2900009155273,209.217834472656,0.5,1.0,0.0,8.0,0.0,0.333333343267441,38.0,6.52709770202637,0.0,4.43185186386108,0.20412415266037,0.0,0.0,6.67872285842896,0.0,3.29271101951599,0.0,0.0,2.42166829109192,6.0,0.0,0.0,1.88406312465668,0.0,1.0,1.30929589271545,0.492799282073975,0.335410207509995,0.0,0.0,0.246399641036987,0.413523942232132,0.328457921743393,0.0,0.0,0.19924034178257,7.11111116409302,-0.104994580149651,0.0,0.0,0.433012694120407,3.92000007629395,-0.105872131884098,0.0,0.654647946357727,2.38016533851624,0.154904410243034,0.0,0.0,0.637136876583099,0.0,-0.0168253853917122,0.0559016987681389,0.0,0.0395284704864025,81.0,5.76720476150513,3.56403827667236,0.0,0.0,0.0,0.15811388194561,1.0,2.38031601905823,0.0,0.0,1.65494298934937,0.0,1.11732602119446,0.0,0.0,0.0,0.688116431236267,0.22266361117363,0.0,0.0,0.101545244455338,0.16666667163372,0.0,0.333333343267441,0.0,0.0,0.442081272602081,0.102062076330185,504.029998779297,0.0,0.0,0.0721687823534012,0.0,0.0,4.16992521286011,0.0,0.0,10.079963684082,94.0,0.0,1.0,9.99711132049561,0.0,435.182708740234,10.9971113204956,0.0,6.0,454.316772460938,8.7199764251709,0.0,511.097747802734,0.0,5.4985556602478,0.0,0.0,0.0,393.428100585938,0.0
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InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,17.0699996948242,766.976013183594,0.5,0.0,0.0,18.0,,0.0,68.0,9.80311870574951,0.0,6.87700986862183,0.52578341960907,10.0,0.0,13.9952611923218,0.0,5.65529680252075,0.19245009124279,0.0,4.78679990768433,0.0,11.7705345153809,0.0,3.70480060577393,0.0,1.0,2.8459792137146,1.33883595466614,0.461675941944122,,,0.916116058826447,0.573766946792603,0.606190621852875,0.0,0.0,0.12397638708353,10.5155553817749,-0.0403015948832035,0.0,,1.54151904582977,5.18559551239014,-0.018432579934597,0.0,2.28553605079651,2.75,-0.00318840402178466,0.0,0.0,2.983478307724,,-6.70578083372675e-05,0.0641500279307365,0.0,0.0320750139653683,183.0,7.68175077438354,4.52549123764038,0.0,0.0,2.38110160827637,0.217697709798813,0.0,3.06117486953735,0.0,0.0,2.07195544242859,0.0340206921100616,1.34572184085846,0.0,0.0,2.0,0.863253831863403,0.331733167171478,0.0,2.0,0.186564221978188,0.0,0.0,0.0,0.0,0.0,0.721487641334534,0.20412415266037,443.010009765625,0.0,1.0,0.117851130664349,0.0,0.0,4.80735492706299,0.0,0.0,14.7744693756104,307.0,0.0,0.0,15.3320922851562,0.0,802.380126953125,19.6641845703125,0.0,0.0,900.847961425781,19.3283672332764,0.0,1142.41369628906,,15.3283681869507,,0.0,11.0,1041.45471191406,0.0
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InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,,0.0,3.0,,0.0,24.0,4.24264049530029,0.0,3.0,0.0,6.0,,9.12546539306641,0.0,2.12132024765015,0.0,,1.5,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.75,0.0,0.0,,,0.0,0.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.0,,0.0,2.22222232818604,0.0,0.0,0.0,1.33333337306976,0.0,0.0,0.0,0.0,,0.0,0.0370370373129845,0.0,0.0,36.0,3.46410155296326,2.0,0.0,,0.0,0.0,0.0,1.15470051765442,0.0,0.0,0.666666686534882,0.0,0.38490018248558,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.282390862703323,0.125,114.0,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,6.0,27.0,0.0,,6.0,0.0,233.878387451172,6.0,0.0,0.0,233.878387451172,3.0,0.0,233.878387451172,,0.0,,,6.0,116.939193725586,0.0
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InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,26.2999992370605,38.3261260986328,0.5,0.0,0.0,3.0,0.0,0.0,20.0,4.99156379699707,0.0,2.77005553245544,0.40824830532074,0.0,0.0,0.0,0.0,2.18252205848694,0.0,0.0,0.866025388240814,1.0,0.5,0.0,0.577350258827209,0.0,1.0,0.0,0.0,0.0589255653321743,1.0,0.0,0.0,0.0589255653321743,0.0,0.0,0.0,0.27106586098671,6.0,-0.165058046579361,0.0,0.0,0.288675129413605,3.20000004768372,0.0493601150810719,0.5,0.288675129413605,5.33333349227905,-0.0141551475971937,0.0,0.0,0.0,0.0,-0.00567985139787197,0.0,0.0,0.0,31.0,4.02360343933105,1.90403020381927,0.0,0.0,0.0,0.0833333358168602,0.0,0.924594342708588,0.0,0.0,0.347600698471069,0.0,0.203263133764267,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.989797949790955,0.0,139.020004272461,0.25,1.0,0.0,1.15470051765442,1.15470051765442,3.58496260643005,0.0,0.0,7.54893827438354,32.0,0.0,0.0,5.99627590179443,1.0,142.036056518555,6.77074480056763,0.0,3.0,125.86506652832,3.33209204673767,0.0,114.635986328125,0.0,2.33209204673767,1.0,0.0,0.0,68.9364852905273,0.0
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InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,44.0200004577637,752.445556640625,0.333333343267441,,0.0,15.0,,0.0,52.0,8.43072128295898,0.0,5.14706563949585,0.867978751659393,2.0,,1.5,0.0,4.55936288833618,0.272165536880493,,3.78272390365601,0.0,6.60385465621948,0.0,2.47126626968384,0.0,0.5,1.70471298694611,0.922798097133636,1.52787613868713,,,0.300789654254913,2.76508402824402,2.61525797843933,0.0,0.0,0.161750257015228,9.09090900421143,-0.0373349040746689,0.0,,2.11262774467468,3.59999990463257,-0.0306542292237282,0.0,2.67232036590576,1.9753086566925,0.0178541671484709,0.0,0.0,3.43565249443054,,-0.0343214720487595,0.020833333954215,1.0,0.125377893447876,99.0,9.6200532913208,4.88737678527832,0.0,,3.53277564048767,0.871160089969635,0.0,4.22468376159668,0.0,0.0,2.79061579704285,0.163663417100906,2.3981773853302,0.0,0.0,4.0,0.820835173130035,0.640674769878387,0.0,1.0,0.0974783599376678,0.0,0.0,0.0,0.0,0.0,0.554697930812836,0.0555555559694767,86.0400009155273,0.0,0.0,0.205950379371643,0.0,0.0,4.45943164825439,0.0,0.0,233.41178894043,148.0,1.0,,30.6301174163818,0.0,1178.51342773438,54.0940475463867,0.0,0.0,1304.70703125,80.4097900390625,0.0,1688.34057617188,,158.566802978516,,,5.0,1492.44885253906,0.0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,23.7900009155273,303.427215576172,0.400000005960464,,0.0,13.0,,0.0,46.0,7.56047773361206,0.0,4.75321865081787,0.607487261295319,3.0,,2.94168281555176,0.0,3.95757436752319,0.19245009124279,,3.25214004516602,0.0,6.4474196434021,0.0,2.55553245544434,0.0,0.666666686534882,1.23876953125,0.652908384799957,0.719313383102417,,,0.19245009124279,0.904225766658783,0.754548966884613,0.0,0.0,0.125796630978584,8.10000038146973,-0.0284726526588202,0.0,,1.53953051567078,3.40828394889832,-0.0203841160982847,0.0,2.45907616615295,1.75,-0.0315805450081825,0.0,0.0,2.35705637931824,,0.0178332291543484,0.0240562614053488,1.0,0.0633616298437119,74.0,6.31315803527832,3.28457045555115,0.0,,2.38110160827637,0.370500981807709,0.0,2.4507372379303,0.0,0.0,1.64871752262115,0.0770002454519272,1.03758001327515,0.0,1.0,3.0,0.42129710316658,0.202794298529625,0.0,2.0,0.0364250354468822,0.0,0.0,0.0,0.0,0.0,0.665231168270111,0.0680413842201233,166.020004272461,0.0,0.0,0.184195280075073,1.3731781244278,1.65096366405487,4.32192802429199,0.0,0.0,18.0727424621582,112.0,1.0,0.0,12.1179227828979,0.0,551.184143066406,17.0696601867676,0.0,1.0,608.357971191406,19.1875820159912,0.0,772.008728027344,,14.8443031311035,,,4.0,663.305725097656,0.0
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,28.2399997711182,0.0,0.333333343267441,0.0,0.0,2.0,1.0,0.0,26.0,4.40577745437622,0.0,2.8938467502594,0.288675129413605,0.0,0.0,1.88988161087036,0.0,2.38962864875793,0.0,0.0,1.64384686946869,3.0,2.38110160827637,0.0,1.12993609905243,0.0,0.5,0.288675129413605,0.0,1.09525692462921,0.0,0.0,0.0,1.47297072410583,0.0,0.0,0.0,0.0575945116579533,4.16666650772095,-0.0193895921111107,0.0,1.0,0.40824830532074,1.63265311717987,-0.0199024472385645,0.0,0.433012694120407,0.979591846466064,0.0104947844520211,0.0,0.25,0.0,0.0,0.0,0.490990251302719,0.0,0.0,29.0,5.88737630844116,4.18244075775146,0.0,0.0,0.0,0.566946685314178,0.0,3.90566253662109,0.0,0.0,3.24672412872314,0.0,2.6387300491333,0.0,0.0,0.0,0.981980502605438,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.344636887311935,0.144337564706802,139.020004272461,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,1.0,55.3858451843262,26.0,0.0,0.0,14.9922456741333,0.0,467.877197265625,21.6449222564697,0.0,2.0,486.367797851562,24.413890838623,0.0,543.598022460938,0.0,0.0,0.0,0.0,0.0,125.676124572754,2.0
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,40.4599990844727,2563.7197265625,0.5,0.0,0.0,38.0,,0.0,112.0,15.947229385376,0.0,9.64077186584473,2.52706789970398,4.0,0.0,1.88988161087036,0.16666667163372,9.78539180755615,1.16633951663971,0.0,8.3198823928833,0.0,11.9187173843384,0.16666667163372,5.5161771774292,2.0,1.0,4.48137760162354,2.95205354690552,3.06810331344604,0.0,4.0,1.61463057994843,3.64101243019104,4.91846036911011,0.0,1.0,0.24576410651207,17.3553714752197,-0.0381821095943451,0.100000001490116,0.0,6.18225860595703,6.24567461013794,-0.145644918084145,0.0,7.75148296356201,3.34710741043091,0.0521703064441681,0.0,0.0,11.509015083313,2.0,0.0248820520937443,0.0416666679084301,0.0,0.133958354592323,330.0,14.2394018173218,7.52440166473389,1.0,0.0,8.66441917419434,1.6831237077713,0.0,6.83079862594604,0.125,3.26598644256592,4.62962627410889,0.4797183573246,2.99350905418396,0.0833333358168602,2.0,8.0,2.1597273349762,1.11266982555389,0.0,2.0,0.566095888614655,0.0,0.0,0.0,0.0,0.0,0.824546337127686,0.111111111938953,736.059997558594,0.5,0.0,0.388888895511627,2.66666674613953,4.49873065948486,5.39231729507446,2.0,0.0,53.3999519348145,876.0,0.0,0.0,30.471134185791,0.0,1764.46069335938,50.942268371582,0.0,2.0,2087.84399414062,66.6702117919922,0.0,3035.49829101562,0.0,61.7035903930664,0.0,0.0,10.0,3172.05639648438,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,20.2299995422363,0.0,0.333333343267441,0.0,0.0,2.0,0.0,0.0,16.0,4.28445720672607,0.0,2.27005553245544,0.40824830532074,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,1.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.182574182748795,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0831938609480858,5.0,-0.0340047217905521,0.0,0.0,0.40824830532074,2.25,-0.00635155150666833,0.0,0.0,4.0,-0.00124065729323775,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,19.0,3.73167061805725,1.8791766166687,0.0,0.0,0.0,0.40824830532074,0.0,1.57642102241516,0.0,0.0,0.365148365497589,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.503529846668243,0.0,176.009994506836,0.5,0.0,0.0,1.0,2.0,3.32192802429199,0.0,1.0,5.77446889877319,18.0,0.0,0.0,4.33209180831909,0.0,145.791488647461,4.33209180831909,0.0,3.0,128.6171875,2.66418385505676,0.0,112.387542724609,0.0,0.0,0.0,0.0,0.0,41.4640045166016,0.0
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,43.0900001525879,362.955688476562,0.428571432828903,,0.0,13.0,,0.0,50.0,8.26758480072021,0.0,5.23638200759888,0.6910440325737,4.0,,4.25141477584839,0.0,4.40548419952393,0.117851130664349,,3.509202003479,1.0,8.42163562774658,0.0,2.18823194503784,0.0,0.75,1.62847018241882,0.959815144538879,0.455784529447556,,,0.396574229001999,0.461217373609543,0.420967876911163,0.0,0.0,0.137390077114105,9.09090900421143,-0.0364430397748947,0.0,,1.49750399589539,4.13265323638916,-0.0264582820236683,0.0,1.6887115240097,2.5,0.00258159916847944,0.0,0.0,1.85322630405426,,0.00217683892697096,0.0277777779847383,0.0,0.0299263969063759,113.0,6.50210618972778,3.62482666969299,0.0,,1.31037068367004,0.251727163791656,1.0,2.39873814582825,0.0,0.0,1.55377316474915,0.0240562614053488,0.873136222362518,0.0,1.0,2.0,0.529244661331177,0.226103454828262,0.0,1.0,0.0990234687924385,0.0,0.0,0.0,0.0,0.0,0.884640336036682,0.0833333358168602,374.019989013672,0.0,1.0,0.131445854902267,1.50854408740997,0.908560276031494,4.45943164825439,0.0,0.0,12.1344566345215,160.0,0.0,,11.4982776641846,0.0,552.240356445312,14.9965543746948,0.0,1.0,598.297607421875,14.3286466598511,0.0,738.05859375,,8.8303689956665,,,6.0,632.718444824219,1.0
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,82.4800033569336,1381.26000976562,0.444444447755814,0.0,0.0,26.0,0.0,0.0,86.0,13.7591485977173,0.0,8.41483306884766,1.80055010318756,1.0,0.0,0.57235711812973,0.176776692271233,7.67812013626099,0.284517794847488,1.0,5.65634155273438,2.0,3.48040437698364,0.0,4.40707874298096,0.0,0.800000011920929,3.02868127822876,1.80924606323242,2.22813415527344,3.0,3.0,1.007479429245,3.04332137107849,3.2469265460968,0.0,0.0,0.571382164955139,16.0555553436279,-0.443670034408569,0.0,0.0,3.35823965072632,6.96320009231567,0.329808801412582,0.0,4.78171539306641,4.56599283218384,-0.25175353884697,0.0,0.0,6.22201204299927,0.0,0.0662044435739517,0.0161374304443598,0.0,0.0614824593067169,247.0,13.6315879821777,8.70742702484131,0.0,0.0,3.30192732810974,1.41261446475983,0.0,7.02948188781738,0.111803397536278,0.0,4.97243309020996,0.112873218953609,3.59452939033508,0.0,2.0,4.0,1.83714950084686,1.00972270965576,0.0,0.0,0.558323085308075,0.0,0.0,0.0,1.5,0.0,0.628029227256775,0.0555555559694767,535.090026855469,0.16666667163372,0.0,0.205950379371643,1.83426427841187,1.24957597255707,5.16992521286011,0.0,0.0,55.5998229980469,612.0,0.0,0.0,38.3745613098145,2.0,1099.60949707031,53.8121948242188,0.0,4.0,1237.93249511719,63.9124336242676,0.0,1656.39868164062,0.0,60.8240852355957,0.0,0.0,3.0,1641.51721191406,0.0
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,45.060001373291,839.272521972656,0.444444447755814,,0.0,20.0,,0.142857149243355,70.0,11.4222850799561,0.0,7.04091262817383,1.19791758060455,3.0,,1.65096366405487,0.0,6.31335544586182,0.232307806611061,,4.63319873809814,0.0,6.4474196434021,0.0,3.47127461433411,0.0,0.800000011920929,2.17616105079651,1.54986476898193,0.897701799869537,,,0.845352828502655,1.14877307415009,0.98233950138092,0.0,0.0,0.361402928829193,13.0666666030884,-0.313795208930969,0.0,,2.30306458473206,5.91499996185303,0.216979131102562,0.5,3.2923891544342,3.81096410751343,-0.0996241047978401,0.0,0.0,3.53175854682922,,-0.0272636581212282,0.0240562614053488,0.0,0.0446354746818542,201.0,9.48194026947021,4.65874338150024,0.0,,2.40685200691223,0.541360318660736,0.0,3.45096325874329,0.0,0.0,2.05048894882202,0.101817518472672,1.34426963329315,0.0,4.0,3.0,0.646454393863678,0.357702940702438,0.0,1.0,0.155790910124779,0.0,0.0,0.0,0.0,0.0,0.866408050060272,0.0680413842201233,751.039978027344,1.17047572135925,1.0,0.155437618494034,3.18138217926025,4.60920763015747,4.90689039230347,0.0,0.0,17.268913269043,392.0,0.0,0.0,16.8272018432617,0.0,802.583129882812,22.8779563903809,0.0,1.0,886.057067871094,22.3252010345459,0.0,1157.83947753906,,18.8269233703613,,,5.0,1106.03662109375,0.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,0.333333343267441,0.0,0.0,2.0,0.0,0.0,16.0,4.28445720672607,1.0,2.27005553245544,0.40824830532074,0.0,0.0,0.0,0.0,1.80209517478943,0.0,0.0,0.816496610641479,0.0,1.0,0.0,0.0,0.0,0.5,0.0,0.0,0.420848786830902,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0976628810167313,5.0,-0.0319355763494968,0.0,0.0,0.40824830532074,2.25,-0.0436616763472557,0.0,0.0,4.0,0.0267658121883869,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,19.0,4.47903060913086,2.07722210884094,0.0,0.0,0.0,0.371153742074966,0.0,1.62483763694763,0.0,0.0,0.742307484149933,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.601811528205872,0.0,5.03000020980835,0.0,1.0,0.0,0.0,0.0,3.32192802429199,0.0,0.0,28.1382598876953,18.0,0.0,0.0,9.85521221160889,2.0,250.480194091797,17.5679664611816,0.0,0.0,224.30989074707,17.4255065917969,0.0,188.053802490234,0.0,0.0,0.0,0.0,0.0,72.2740325927734,0.0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,26.0200004577637,59.6695976257324,0.400000005960464,0.0,0.0,3.0,0.0,0.0,18.0,4.8284273147583,0.0,2.91421365737915,0.0,0.0,0.0,3.96540641784668,0.0,1.70710682868958,0.0,0.0,0.95710676908493,4.0,0.0,0.0,0.5,0.0,0.666666686534882,0.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0296331718564034,6.0,-0.0120891109108925,0.0,0.0,0.0,5.0,-0.00252518872730434,0.0,0.0,5.33333349227905,-0.000196016000700183,0.0,0.0,0.0,0.0,-6.19180627836613e-06,0.0,0.0,0.0,38.0,4.40577745437622,2.61535501480103,0.0,0.0,0.0,0.0,1.0,1.49578189849854,0.0,0.0,0.807677507400513,0.0,0.394337564706802,0.0,1.0,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.913241982460022,0.0,294.010009765625,0.0,0.0,0.0,1.80720400810242,0.0,3.58496260643005,0.0,0.0,6.35998821258545,35.0,0.0,0.0,5.16618537902832,0.0,210.80305480957,4.16618537902832,0.0,2.0,185.226409912109,3.16618514060974,0.0,146.032409667969,0.0,2.16618514060974,0.0,0.0,0.0,102.211029052734,3.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,12.8900003433228,0.0,0.0,0.0,0.0,3.0,0.0,0.0,24.0,4.24264049530029,0.0,3.0,0.0,5.0,0.0,6.08364343643188,0.0,2.12132024765015,0.0,1.0,1.5,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.75,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0791397169232368,4.16666650772095,-0.0437007546424866,0.0,0.0,0.0,2.22222232818604,0.000813454913441092,0.0,0.0,1.33333337306976,0.00331744039431214,0.0,0.0,0.0,0.0,0.0,0.0286887660622597,0.0,0.0,36.0,3.33396482467651,1.84973108768463,0.0,0.0,0.0,0.0,0.0,1.02456390857697,0.0,0.0,0.566487431526184,0.0,0.312602013349533,0.0,0.0,0.0,0.172132596373558,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.445633083581924,0.125,91.0100021362305,0.0,0.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,6.35998821258545,27.0,0.0,0.0,6.33237028121948,2.0,211.321029663086,6.33237028121948,0.0,0.0,211.235198974609,3.16618514060974,0.0,211.081634521484,0.0,0.0,0.0,0.0,3.0,105.502426147461,0.0
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,50.5999984741211,423.092407226562,0.444444447755814,0.0,0.0,7.0,0.0,0.0,34.0,7.65685415267944,0.0,4.91421365737915,0.0,0.0,0.0,5.26933193206787,0.0,3.12132024765015,0.0,0.0,1.95710682868958,6.0,0.0,0.0,1.20710682868958,0.0,0.800000011920929,0.728553414344788,0.426776707172394,0.0,0.0,0.0,0.239276692271233,0.0,0.0,0.0,0.0,0.0553007423877716,10.0,-0.0291747413575649,0.0,2.0,0.0,9.0,-0.0144477123394608,0.0,0.0,9.14285755157471,0.0287320986390114,0.0,0.0,0.0,0.0,-0.0143068432807922,0.0,0.0,0.0,122.0,8.69213008880615,6.37831497192383,0.0,0.0,0.0,0.0,0.0,4.67423439025879,0.0,0.0,3.70679569244385,0.0,2.539057970047,0.0,2.0,0.0,1.73737239837646,1.28033006191254,0.0,0.0,0.717830061912537,0.0,0.0,0.0,0.0,0.0,0.950080633163452,0.0,639.02001953125,0.111111111938953,0.0,0.0,3.31746673583984,0.0,4.32192802429199,0.0,0.0,22.2555065155029,165.0,0.0,0.0,15.6791410446167,0.0,698.294372558594,14.6791410446167,0.0,6.0,660.261840820312,16.4673233032227,0.0,596.407104492188,0.0,9.33957004547119,0.0,0.0,0.0,511.983581542969,2.0
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,32.5900001525879,621.462097167969,0.5,0.0,0.0,16.0,,0.0,60.0,9.84493541717529,0.0,6.13022899627686,0.964203774929047,3.0,1.0,2.14426136016846,0.0,5.38276815414429,0.16666667163372,0.0,4.13940525054932,1.0,7.57937431335449,0.0,2.60883259773254,0.0,1.0,2.00753474235535,1.16523063182831,0.960093557834625,,,0.663434386253357,0.797893106937408,0.88656210899353,0.0,0.0,0.186987280845642,11.0769233703613,-0.0831747055053711,0.0,,1.94286894798279,5.02422142028809,-0.00109663745388389,0.0,2.12706422805786,3.32409977912903,-0.022501839324832,0.0,0.0,2.76955556869507,,0.0105084888637066,0.0240562614053488,0.0,0.0653127580881119,155.0,8.60137176513672,4.60340785980225,0.0,0.0,2.40685200691223,0.472573101520538,0.0,3.29439663887024,0.0,0.0,2.21659779548645,0.107142858207226,1.07499957084656,0.0,1.0,3.0,0.706988573074341,0.341370403766632,0.0,0.0,0.169737562537193,0.0,0.0,0.0,0.0,0.0,0.792359530925751,0.0680413842201233,328.040008544922,0.0,1.0,0.184195280075073,1.14297616481781,0.934275984764099,4.70043992996216,0.0,0.0,29.559965133667,262.0,0.0,0.0,17.5679378509521,1.0,780.319885253906,26.1910629272461,0.0,1.0,855.311401367188,32.6824417114258,0.0,1078.45239257812,,18.1761169433594,,,6.0,948.019287109375,1.0
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,44.0200004577637,406.621185302734,0.333333343267441,,0.0,15.0,,0.0,52.0,8.43072128295898,0.0,5.14706563949585,0.867978751659393,2.0,,1.5,0.0,4.55936288833618,0.272165536880493,,3.78272390365601,0.0,6.60385465621948,0.0,2.47126626968384,0.0,0.5,1.70471298694611,0.922798097133636,0.785635828971863,,,0.300789654254913,1.00164878368378,0.959239423274994,0.0,0.0,0.219699308276176,9.09090900421143,-0.0362809859216213,0.0,,2.11262774467468,3.59999990463257,-0.0604977905750275,0.0,2.67232036590576,1.9753086566925,0.0258598495274782,0.0,0.0,3.43565249443054,,-0.080981157720089,0.020833333954215,1.0,0.0669791772961617,99.0,6.81691455841064,3.48580765724182,0.0,1.0,3.53277564048767,0.466561853885651,0.0,2.71470260620117,0.0,0.0,1.72222471237183,0.0731925070285797,1.1171270608902,0.0,0.0,4.0,0.512417256832123,0.259016811847687,0.0,1.0,0.0487439334392548,0.0,0.0,0.0,0.0,0.0,0.589707970619202,0.0555555559694767,86.0400009155273,0.0,0.0,0.205950379371643,0.0,0.0,4.45943164825439,0.0,0.0,27.559965133667,148.0,1.0,0.0,15.4017524719238,0.0,628.995300292969,23.6373195648193,0.0,0.0,705.429748535156,29.6674747467041,0.0,919.865051269531,,25.1841659545898,,,5.0,806.413208007812,0.0
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,80.6699981689453,1018.21472167969,0.333333343267441,,0.0,25.0,,0.0,72.0,11.5854215621948,1.0,7.02327442169189,1.17534625530243,1.0,,0.5,0.0,6.13390111923218,0.426677763462067,,5.05175018310547,0.0,5.08567523956299,0.0,4.09292221069336,0.0,0.5,3.10670733451843,1.49760687351227,1.10364389419556,,,0.617735326290131,1.3950297832489,1.71381533145905,0.0,0.0,0.44661208987236,13.0666666030884,-0.121785074472427,1.35614991188049,,2.9537787437439,5.36507940292358,-0.0694768130779266,1.01626551151276,4.84337615966797,2.57142853736877,0.0156904235482216,0.0,0.0,7.23388910293579,,-0.173862144351006,0.0180421955883503,0.0,0.069353960454464,147.0,9.14608192443848,4.50844240188599,0.0,,6.08364343643188,0.566908895969391,0.0,3.40737676620483,0.0,0.0,2.33019018173218,0.114159189164639,1.52313899993896,0.0,1.0,5.0,0.954002976417542,0.413281440734863,0.0,1.0,0.124773688614368,0.0,0.0,0.0,0.0,0.0,0.647747278213501,0.0453609228134155,231.070007324219,0.0,0.0,0.181061014533043,0.400000005960464,1.61098504066467,4.90689039230347,0.0,0.0,62.4904251098633,332.0,0.0,0.0,23.2541599273682,1.0,827.103698730469,35.7368354797363,0.0,0.0,956.59130859375,49.3147354125977,0.0,1319.25024414062,,50.1406707763672,,,5.0,1377.41674804688,0.0
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InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,12.8900003433228,112.1103515625,0.400000005960464,0.0,0.0,7.0,0.0,0.0,34.0,5.81999111175537,0.0,3.9318516254425,0.20412415266037,4.0,0.0,5.08567523956299,0.0,2.91228413581848,0.0,1.0,2.30209517478943,1.0,3.04182171821594,0.0,1.59538793563843,0.0,0.666666686534882,1.10517168045044,0.348461717367172,0.19669634103775,0.0,0.0,0.144337564706802,0.19669634103775,0.131130903959274,0.0,0.0,0.0777793452143669,6.125,-0.0330088958144188,0.0,0.0,0.492799282073975,3.11111116409302,-0.0127048436552286,0.0,0.594861328601837,1.79999995231628,0.00502702174708247,0.0,0.0,0.492799282073975,0.0,0.00165419722907245,0.0248451996594667,0.0,0.0175682101398706,60.0,4.96372127532959,2.83114099502563,0.0,0.0,0.0,0.0912870913743973,0.0,1.67462837696075,0.0,0.0,1.08838546276093,0.0,0.607262790203094,0.0,1.0,1.0,0.33952996134758,0.10484915971756,0.0,0.0,0.0351364202797413,0.0,0.0,0.0,0.0,0.0,0.854067921638489,0.102062076330185,233.009994506836,0.0,0.0,0.0721687823534012,1.67081260681152,0.5,4.0,0.0,0.0,8.35998821258545,64.0,0.0,0.0,8.33237075805664,1.0,350.714263916016,9.49855613708496,0.0,1.0,363.7353515625,7.33237028121948,0.0,407.6005859375,0.0,3.0,0.0,0.0,4.0,297.497406005859,1.0
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InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,72.5500030517578,934.036437988281,0.5,,0.0,23.0,,0.0,84.0,12.2507123947144,0.0,8.16470336914062,1.10028660297394,8.0,0.0,8.131911277771,0.0,7.27638483047485,0.19245009124279,0.0,5.65861988067627,0.0,12.2879676818848,0.0,4.65758228302002,0.0,1.0,3.21585988998413,2.0134756565094,0.558330416679382,,,0.991127252578735,0.63447767496109,0.625299274921417,0.0,0.0,0.325040847063065,13.4320983886719,-0.166677996516228,0.25,,2.21582221984863,6.25,0.0722829103469849,0.70710676908493,3.52377390861511,3.72889423370361,-0.142746403813362,0.0,0.0,4.234046459198,,0.108116984367371,0.0561312772333622,0.0,0.0497698783874512,272.0,8.95986270904541,5.02337169647217,0.0,0.0,4.13085174560547,0.342651605606079,1.0,3.47915863990784,0.0,0.0,2.19545602798462,0.0306620299816132,1.37183475494385,0.0,0.0,4.0,0.831392526626587,0.344313681125641,0.0,1.0,0.145296826958656,0.0,0.0,0.0,0.0,0.0,0.982382714748383,0.170103460550308,569.039978027344,0.0,1.0,0.24753525853157,0.0,0.0,5.08746290206909,0.0,0.0,19.6833953857422,546.0,0.0,0.0,19.4945526123047,1.0,899.480651855469,27.0993919372559,0.0,0.0,1013.64093017578,26.6532897949219,0.0,1318.89196777344,,23.9253253936768,,,11.0,1218.22229003906,0.0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,20.2299995422363,70.842643737793,0.25,,0.0,8.0,,0.0,36.0,5.98312759399414,0.0,3.80453038215637,0.471404522657394,4.0,,3.96540641784668,0.0,3.23902487754822,0.16666667163372,,2.54033637046814,0.0,4.29827976226807,0.0,1.50166130065918,0.0,0.333333343267441,1.02437734603882,0.333333343267441,0.370301723480225,,,0.0833333358168602,0.283422887325287,0.246867805719376,0.0,0.0,0.054429791867733,6.125,-0.0200992170721292,0.0,,1.13807117938995,2.51999998092651,-0.00167577096726745,0.0,1.04044008255005,1.48760330677032,-0.00554914213716984,0.0,0.0,1.13807117938995,,0.00010923503577942,0.0277777779847383,0.0,0.0402003787457943,54.0,4.75661468505859,2.5509569644928,0.0,,1.0,0.208887293934822,,1.78648662567139,0.0,0.0,1.11545419692993,0.0372678004205227,0.563420534133911,0.0,1.0,2.0,0.316696524620056,0.0804007574915886,0.0,1.0,0.0124225998297334,0.0,0.0,0.0,0.0,0.0,0.532730877399445,0.0833333358168602,200.009994506836,0.0,0.0,0.16666667163372,1.3731781244278,1.41421353816986,4.0,0.0,0.0,8.77446937561035,60.0,0.0,,8.33209228515625,0.0,353.765655517578,10.6641836166382,0.0,1.0,375.984771728516,8.99627590179443,0.0,449.103363037109,,2.33209204673767,,,5.0,320.611419677734,0.0
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,363.178253173828,0.5,,0.0,10.0,,0.0,46.0,7.94131135940552,0.0,5.43185186386108,0.20412415266037,5.0,,13.4157161712646,0.0,3.99981784820557,0.0,,2.94067072868347,4.0,4.79707670211792,0.0,2.15882754325867,0.0,1.0,1.57320654392242,0.781474411487579,0.219416096806526,,,0.450523793697357,0.273001730442047,0.2559854388237,0.0,0.0,0.00121112167835236,9.09090900421143,-0.000284783745883033,0.0,,0.433012694120407,5.625,-0.000266181479673833,0.0,0.61237245798111,3.78698229789734,-4.99246998515446e-05,0.0,0.0,0.649519026279449,,-4.46508829554659e-06,0.0320750139653683,0.0,0.0226804614067078,135.0,7.21517848968506,4.47134399414062,0.0,,0.0,0.117851130664349,0.0,2.94270539283752,0.0,0.0,1.911829829216,0.0,1.22380137443542,0.0,1.0,1.0,0.754431247711182,0.396628767251968,0.0,1.0,0.202804580330849,0.0,0.0,0.0,0.0,0.0,0.78843480348587,0.102062076330185,619.0,0.0,0.0,0.0721687823534012,2.186856508255,0.200000002980232,4.45943164825439,0.0,0.0,11.0,182.0,0.0,0.0,11.0,0.0,567.954345703125,12.0,0.0,1.0,588.853271484375,10.0,0.0,651.755249023438,,7.0,,,5.0,538.91259765625,4.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,0.333333343267441,0.0,0.0,4.0,0.0,0.0,22.0,5.154700756073,0.0,2.64273452758789,0.666666686534882,0.0,0.0,0.0,0.0,2.48803377151489,0.333333343267441,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,1.4578629732132,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.134521722793579,6.0,-0.0448405742645264,0.0,0.0,1.33333337306976,2.22222232818604,-0.0672608613967896,0.0,0.0,3.0,0.0448405742645264,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0,5.53557348251343,2.51778674125671,0.0,0.0,1.0,0.642857134342194,0.0,2.41960763931274,0.0,0.0,1.28571426868439,0.413265317678452,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.594174206256866,0.0,5.03999996185303,0.0,2.0,0.0,0.0,0.0,3.58496260643005,0.0,0.0,36.8510131835938,29.0,0.0,0.0,12.8069496154785,2.0,374.542022705078,29.2324562072754,0.0,0.0,360.666381835938,34.8510131835938,0.0,356.131713867188,0.0,0.0,0.0,0.0,0.0,182.736328125,0.0
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,26.0200004577637,108.16357421875,0.400000005960464,,0.0,7.0,,0.0,36.0,5.98312759399414,0.0,3.78769373893738,0.577350258827209,4.0,,3.30192732810974,0.0,3.3650438785553,0.0,,2.30453038215637,0.0,5.65685415267944,0.0,1.4267463684082,0.0,0.666666686534882,1.30473780632019,0.333333343267441,0.489075571298599,,,0.0,0.385721743106842,0.500585794448853,0.0,0.0,0.0304300915449858,6.125,-0.00926522258669138,0.0,,0.816496610641479,2.51999998092651,-0.00133987504523247,0.0,0.760079681873322,1.79999995231628,-0.000647097884211689,0.0,0.0,1.13807117938995,,-0.013874351978302,0.0277777779847383,0.0,0.0705919787287712,58.0,5.85071229934692,3.09202289581299,0.0,,0.333333343267441,0.423551887273788,1.0,2.46722674369812,0.0,0.0,1.39867055416107,0.0,0.72711306810379,0.0,0.0,2.0,0.600186705589294,0.141183957457542,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.585289001464844,0.0833333358168602,140.020004272461,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,51.6180801391602,62.0,0.0,,13.8188610076904,0.0,476.743927001953,21.6377220153809,0.0,0.0,503.273559570312,18.6377220153809,0.0,590.605407714844,,7.81886053085327,,,6.0,393.721466064453,0.0
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,37.2999992370605,544.37060546875,0.400000005960464,,0.0,15.0,,0.0,52.0,8.43072128295898,1.0,5.14706563949585,0.883494138717651,2.0,,1.19055080413818,0.0,4.58130502700806,0.232307806611061,,3.64478826522827,0.0,6.99654006958008,0.0,2.68009495735168,0.0,0.666666686534882,1.77029883861542,0.737662076950073,1.0988085269928,,,0.297003626823425,1.82950043678284,1.88492143154144,0.0,0.0,0.233535155653954,9.09090900421143,-0.0624898485839367,0.25,,1.96768295764923,3.59999990463257,-0.00782478600740433,0.0,2.80986452102661,1.9753086566925,-0.0594596602022648,0.0,0.0,3.70787334442139,,-0.0529212206602097,0.020833333954215,0.0,0.103176787495613,91.0,8.51543426513672,4.36664581298828,0.0,,3.53277564048767,0.750035226345062,,3.71330952644348,0.0,0.0,2.2469527721405,0.0820204690098763,1.93400430679321,0.0,0.0,4.0,0.789698541164398,0.45202374458313,0.0,1.0,0.0694899410009384,0.0,0.0,0.0,0.0,0.0,0.556017875671387,0.0555555559694767,115.040000915527,0.0,0.0,0.205950379371643,0.0,0.0,4.45943164825439,0.0,0.0,99.0651168823242,146.0,0.0,,22.9695358276367,1.0,792.606689453125,38.6069793701172,0.0,0.0,883.948608398438,47.1331367492676,0.0,1146.58801269531,,77.639533996582,,,5.0,1009.91613769531,0.0
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InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,278.591125488281,0.444444447755814,0.0,0.0,7.0,0.0,0.0,34.0,7.65685415267944,2.0,4.91421365737915,0.0,0.0,0.0,11.2405834197998,0.0,3.12132024765015,0.0,0.0,1.95710682868958,6.0,0.0,0.0,1.20710682868958,0.0,0.800000011920929,0.728553414344788,0.426776707172394,0.0,0.0,0.0,0.239276692271233,0.0,0.0,0.0,0.0,0.0027289274148643,10.0,-0.000875590892974287,0.0,0.0,0.0,9.0,-0.000432746193837374,0.0,0.0,9.14285755157471,-1.97048047994031e-05,0.0,0.0,0.0,0.0,0.000203709350898862,0.0,0.0,0.0,122.0,6.81155490875244,4.13299322128296,0.0,0.0,0.0,0.0,0.0,2.56891417503357,0.0,0.0,1.56649661064148,0.0,0.930903673171997,0.0,0.0,0.0,0.53324830532074,0.288675129413605,0.0,0.0,0.143728733062744,0.0,0.0,0.0,0.0,0.0,0.847907900810242,0.0,639.0,0.111111111938953,0.0,0.0,4.25040102005005,0.0,4.32192802429199,0.0,0.0,10.0,165.0,0.0,0.0,9.0,2.0,458.653198242188,8.0,0.0,0.0,429.878112792969,7.0,0.0,385.908111572266,0.0,6.0,0.0,0.0,2.0,333.450714111328,6.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,20.2299995422363,74.1790618896484,0.25,,0.0,8.0,,0.0,36.0,5.98312759399414,0.0,3.80453038215637,0.471404522657394,4.0,,3.96540641784668,0.0,3.23902487754822,0.16666667163372,,2.54033637046814,0.0,4.29827976226807,0.0,1.50166130065918,0.0,0.333333343267441,1.02437734603882,0.333333343267441,0.409902840852737,,,0.0833333358168602,0.312728554010391,0.273268550634384,0.0,0.0,0.0881220549345016,6.125,-0.0187772326171398,0.0,,1.13807117938995,2.51999998092651,-0.0415751188993454,0.0,1.04044008255005,1.48760330677032,0.0168833639472723,0.0,0.0,1.13807117938995,,-0.000592038268223405,0.0277777779847383,0.0,0.043919637799263,54.0,4.89050817489624,2.61790370941162,0.0,,1.0,0.228213146328926,0.0,1.85861170291901,0.0,0.0,1.17206525802612,0.0422577112913132,0.587462186813354,0.0,0.0,2.0,0.330576986074448,0.087839275598526,0.0,0.0,0.0140859046950936,0.0,0.0,0.0,0.0,0.0,0.457354873418808,0.0833333358168602,113.019996643066,0.0,0.0,0.16666667163372,0.0,0.0,4.0,0.0,0.0,16.4872226715088,60.0,0.0,0.0,10.2838296890259,0.0,384.353973388672,14.5676584243774,0.0,0.0,410.83740234375,15.49964427948,0.0,487.641052246094,,4.28382921218872,,,6.0,343.093627929688,0.0
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,17.0699996948242,327.374328613281,0.5,,0.0,15.0,,0.0,58.0,9.19023418426514,1.0,5.53702354431152,1.71448707580566,4.0,,4.94145393371582,0.288675129413605,5.50382852554321,0.433012694120407,,3.58490467071533,0.0,6.26120090484619,0.144337564706802,2.4483540058136,1.74706780910492,1.0,1.93622601032257,1.01307117938995,0.450940012931824,,,0.534517824649811,0.437986493110657,0.421984702348709,0.0,0.0,0.399866342544556,10.0833330154419,-0.233165442943573,0.0,,2.30946588516235,3.80622839927673,0.0451923012733459,0.0,2.58978915214539,2.77777767181396,0.0262911561876535,0.0,0.0,3.20201301574707,,0.0585079379379749,0.0277777779847383,0.0,0.0299263969063759,112.0,5.92889308929443,3.16269135475159,1.0,,0.5,0.313698709011078,0.0,2.2410728931427,0.0134987309575081,1.15470051765442,1.35003697872162,0.0357142873108387,0.788302361965179,0.00449957698583603,0.0,2.0,0.478713005781174,0.170264527201653,0.0,2.0,0.0660102441906929,0.0,0.0,0.0,0.0,0.0,0.809350907802582,0.0833333358168602,157.039993286133,0.0,0.0,0.100592233240604,0.0,0.0,4.58496236801147,0.0,0.0,17.2806015014648,193.0,0.0,0.0,14.077446937561,1.0,443.977172851562,23.5835800170898,0.0,1.0,497.384246826172,19.1548938751221,0.0,641.18896484375,,15.1548948287964,,,4.0,540.891540527344,0.0
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,72.7099990844727,862.436950683594,0.5,2.0,0.0,21.0,0.0,0.0,62.0,10.0080718994141,0.0,6.11259078979492,0.936020135879517,0.0,0.0,0.908560276031494,0.0,5.19359254837036,0.349584937095642,0.0,4.4988751411438,3.0,4.30176639556885,0.0,3.83826065063477,0.0,1.0,1.82857739925385,1.32906639575958,1.11489295959473,0.0,0.0,0.335167527198792,1.69744086265564,1.60666680335999,0.0,0.0,0.38701993227005,11.0769233703613,-0.213902652263641,0.25,0.0,2.53813362121582,4.48148155212402,0.154560446739197,0.0,4.45027303695679,2.08333325386047,-0.3128522336483,0.5,0.0,5.09907817840576,0.0,0.224781602621078,0.0176776703447104,0.0,0.0610843934118748,119.0,8.55698871612549,4.66882371902466,0.0,0.0,1.5,0.40968781709671,0.0,3.10049414634705,0.0,0.0,2.43959522247314,0.132246091961861,1.7643529176712,0.0,2.0,0.0,0.712603032588959,0.408052653074265,0.0,0.0,0.126180171966553,0.0,0.0,0.0,0.0,0.0,0.960464239120483,0.0453609228134155,469.049987792969,0.16666667163372,3.0,0.200232788920403,2.21041893959045,1.68686532974243,4.70043992996216,0.0,0.0,21.3966674804688,228.0,0.0,0.0,16.3310813903809,2.0,871.670166015625,25.0227737426758,0.0,4.0,989.142395019531,30.3364334106445,0.0,1338.80822753906,0.0,30.0001106262207,2.0,0.0,0.0,1355.60241699219,1.0
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