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

SMILES,SCH-7,TopoPSA,ECCEN,VCH-5,WPOL,khs.sOH,VCH-6,VPC-4,SC-3,VPC-5,ATSm1,khs.aasC,khs.dO,VP-0,SC-4,VCH-7,MDEN-23,ATSm2,MDEO-22,VP-1,SC-5,VPC-6,ATSm3,MDEC-23,khs.sssN,khs.ssCH2,VP-3,SP-0,ATSm4,VP-4,khs.sCl,ATSm5,SP-2,ATSc1,khs.ssO,SP-3,ATSc2,ATSc3,Kier1,fragC,Zagreb,ATSc4,ATSp1,VP-7,Kier2,SP-4,khs.dsN,VC-3,ATSp2,Kier3,SP-5,ATSc5,MDEN-33,ATSp3,khs.ddsN,SP-6,MDEO-12,MDEC-33,VC-5,khs.aaCH,SPC-4,C1SP3,SP-7,C2SP2,SPC-5,MDEC-13,C2SP3,SPC-6,SCH-5,SCH-6,khs.sssCH,WPATH
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.235702261328697,0.0,90.0,0.0,12.0,0.0,0.0555555559694767,0.38490018248558,0.333333343267441,0.5,10.0,0.0,0.0,5.61880207061768,0.0,0.0641500279307365,0.0,11.0,0.0,3.40470051765442,0.0833333358168602,0.513200223445892,14.0,8.59655952453613,0.0,0.0,1.65868926048279,6.81155490875244,12.0,1.13290584087372,0.0,6.0,4.08907318115234,0.0,0.0,3.46632647514343,0.0,0.0,6.69421482086182,271.0,50.0,0.0,575.871765136719,0.153877794742584,2.93877553939819,2.85758924484253,0.0,0.16666667163372,650.17529296875,1.38271605968475,2.31649661064148,0.0,0.0,835.183166503906,0.0,1.14011943340302,0.0,1.0,0.0277777779847383,8.0,0.942809045314789,0.0,0.70412415266037,8.0,1.5,0.0,0.0,1.88561809062958,0.0,0.16666667163372,0.0,109.0
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.464041620492935,132.679992675781,270.0,0.113077633082867,20.0,1.0,0.107108667492867,0.678539156913757,1.44570577144623,0.961624503135681,27.3055934906006,4.0,2.0,9.4703950881958,0.0,0.111772589385509,0.338061690330505,24.2737045288086,0.0,5.38387537002563,0.25,0.836791634559631,35.7953948974609,5.87101554870605,0.0,0.0,2.50821900367737,12.4138488769531,27.7674541473389,1.85244131088257,0.0,31.497220993042,7.64593553543091,0.487411707639694,0.0,5.50974941253662,-0.289541035890579,0.0506628677248955,13.4320983886719,353.079986572266,86.0,0.0501368045806885,964.811218261719,0.337810784578323,5.76000022888184,4.50890254974365,1.0,0.435922205448151,1113.06127929688,3.48444437980652,2.92683410644531,-0.079084500670433,0.0,1510.98107910156,1.0,2.2708842754364,0.75394743680954,3.38654565811157,0.0239986199885607,3.0,2.53411293029785,3.0,1.42817711830139,0.0,3.46912670135498,1.34123075008392,4.0,3.8432080745697,0.235702261328697,0.287457466125488,0.0,564.0
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.419897556304932,,416.0,0.0634834766387939,22.0,0.0,0.0650428757071495,0.579329073429108,1.5206207036972,0.566222429275513,24.8978157043457,2.0,2.0,11.06849193573,0.0,0.0592920705676079,1.15010142326355,25.1247692108154,0.200000002980232,5.84202003479004,0.16666667163372,0.466391086578369,34.3656005859375,7.10510301589966,1.0,1.0,2.28494334220886,14.5351696014404,27.0650539398193,1.39404094219208,0.0,23.7369327545166,8.77682495117188,0.573145031929016,1.0,6.30985593795776,-0.437883675098419,0.233544304966927,16.3718814849854,916.090026855469,98.0,-0.115356504917145,948.643920898438,0.229227945208549,7.85204076766968,4.72464942932129,1.0,0.587926506996155,1058.93017578125,5.37890625,3.35837769508362,0.0390556156635284,0.090909093618393,1366.640625,1.0,2.2778594493866,0.81649661064148,1.67667174339294,0.00878410506993532,2.0,2.52706789970398,1.0,1.40636730194092,5.0,2.96062827110291,1.14585161209106,0.0,3.2269389629364,0.235702261328697,0.318041384220123,1.0,994.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.374108165502548,0.0,220.0,0.0,29.0,0.0,0.0448895953595638,2.45212435722351,1.32092034816742,2.89048099517822,55.5637664794922,7.0,0.0,12.0562181472778,0.0,0.147867605090141,0.0,27.7586860656738,0.0,6.48943424224854,0.595967054367065,3.57990097999573,45.5173721313477,12.614465713501,0.0,0.0,4.38945341110229,12.5769853591919,75.5591125488281,2.48529291152954,5.0,51.1818656921387,7.36788129806519,0.142714470624924,0.0,6.67738246917725,-0.0231912191957235,-0.0690544322133064,13.4320983886719,257.049987792969,88.0,0.0268668755888939,1508.69165039062,0.493792295455933,5.32544374465942,4.72052145004272,0.0,0.89687442779541,1767.8701171875,2.55999994277954,3.54300498962402,0.0075004892423749,0.0,2472.03686523438,0.0,2.27921915054321,0.0,9.33325862884521,0.368599057197571,5.0,3.80681467056274,0.0,1.38600671291351,10.0,5.32990312576294,0.0,0.0,7.59777164459229,0.0,0.12359693646431,0.0,484.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,32.7599983215332,25.0,0.0,2.0,1.0,0.0,0.0527046285569668,0.20412415266037,0.0,6.54893827438354,0.0,0.0,2.84702563285828,0.0,0.0,0.0,5.99627590179443,0.0,1.65710175037384,0.0,0.0,3.66418385505676,2.0,0.0,2.0,0.439337313175201,3.69867062568665,3.10656094551086,0.105409257113934,0.0,0.0,1.85162401199341,0.277053087949753,1.0,0.98559856414795,-0.100388512015343,-0.0761098116636276,3.20000004768372,101.019996643066,22.0,0.0379717871546745,108.833946228027,0.0,1.0,0.40824830532074,0.0,0.117851130664349,114.96305847168,0.639999985694885,0.0,0.0,0.0,65.0820922851562,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.20412415266037,2.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,17.0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.25716707110405,82.25,210.0,0.0,31.0,,0.0445750132203102,1.46950852870941,1.29103946685791,2.1247763633728,20.0433826446533,1.0,,9.29096126556396,0.0680413842201233,0.0474097840487957,0.0,19.6610164642334,0.0,5.26710891723633,0.635379731655121,1.86323297023773,29.570405960083,7.5181999206543,,1.0,2.96345019340515,12.4662551879883,35.3180313110352,1.9982715845108,,35.7520942687988,7.17953109741211,0.415953427553177,,6.324462890625,-0.294875830411911,0.26962611079216,13.4320983886719,628.049987792969,88.0,-0.326041221618652,1080.85302734375,0.242734625935555,5.32544374465942,5.65824890136719,,0.551823198795319,1282.33203125,2.29072308540344,3.53914260864258,0.146636709570885,0.0,1854.34838867188,,2.31121063232422,0.0,2.67269611358643,0.175469577312469,5.0,3.75820827484131,1.0,1.17533838748932,5.0,7.24003458023071,1.17348229885101,1.0,8.61607551574707,0.0,0.150174587965012,0.0,458.0
InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.474854648113251,130.470001220703,313.0,0.0544331036508083,21.0,1.0,0.0568648241460323,0.508146584033966,1.44570577144623,0.526633381843567,23.3122978210449,4.0,2.0,9.23086833953857,0.0,0.0589754469692707,0.512992799282074,22.9858779907227,0.25,4.83220052719116,0.25,0.457096070051193,32.6148872375488,5.45638656616211,0.0,1.0,1.90337264537811,13.1209554672241,26.7286186218262,1.14719223976135,0.0,24.9544887542725,7.98758363723755,0.610772609710693,0.0,5.85727643966675,-0.278917700052261,-0.194182813167572,14.4099721908569,423.089996337891,90.0,0.37240868806839,719.282958984375,0.164282515645027,6.43787002563477,4.45938396453857,1.0,0.363447725772858,819.378356933594,3.99583768844604,3.16453075408936,-0.220335140824318,0.0,1095.91516113281,1.0,2.37397837638855,1.17598414421082,3.08133912086487,0.0205692183226347,2.0,2.61357235908508,5.0,1.44624304771423,0.0,3.18411183357239,1.15627098083496,3.0,3.75722193717957,0.235702261328697,0.287457466125488,0.0,685.0
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.212378948926926,,111.0,0.0,23.0,2.0,0.0125000001862645,1.49885749816895,1.22130084037781,1.90012729167938,16.0433826446533,0.0,1.0,7.61131620407104,0.0833333358168602,0.0339611135423183,0.0,14.6610174179077,0.0,4.16708517074585,0.537457466125488,0.969131648540497,22.570405960083,2.38110160827637,0.0,2.0,2.46625971794128,10.0604782104492,27.3180313110352,1.40266084671021,0.0,22.7555408477783,5.31894159317017,0.408514112234116,0.0,4.79122352600098,-0.299251973628998,0.287440985441208,11.0769233703613,469.049987792969,64.0,-0.339137047529221,692.318664550781,0.0511667281389236,4.02216053009033,3.9022970199585,2.0,0.567601501941681,795.164123535156,1.77514791488647,1.65565967559814,0.154155761003494,0.0,1123.52844238281,0.0,1.22610127925873,0.0,1.5,0.120710678398609,0.0,3.49267768859863,2.0,0.272165536880493,0.0,5.97511339187622,1.68686532974243,2.0,5.40539932250977,0.0,0.0481125228106976,0.0,220.0
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0721687823534012,44.7000007629395,60.0,0.0,7.0,0.0,0.0559016987681389,0.182246178388596,0.20412415266037,0.178445711731911,9.85443305969238,0.0,1.0,4.63110256195068,0.0,0.025000000372529,1.15470051765442,9.5781946182251,0.0,2.72213649749756,0.0,0.128867506980896,10.5505771636963,0.0,1.0,4.0,1.20885801315308,5.81999111175537,8.35654258728027,0.734680831432343,,4.02417182922363,2.91228413581848,0.134822562336922,0.0,2.30209517478943,-0.061790119856596,-0.030154749751091,6.125,233.039993286133,34.0,0.0311528146266937,299.339477539062,0.020412415266037,3.11111116409302,1.59538793563843,1.0,0.100000001490116,315.014465332031,1.79999995231628,1.10517168045044,-0.0345791764557362,0.0,353.282562255859,0.0,0.348461717367172,0.0,0.0,0.0,0.0,0.492799282073975,4.0,0.144337564706802,0.0,0.594861328601837,0.0,0.0,0.492799282073975,0.0,0.102062076330185,0.0,64.0
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InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0721687823534012,32.6699981689453,148.0,0.0,12.0,0.0,0.0320750139653683,0.377151131629944,0.492799282073975,0.342168807983398,13.4944448471069,1.0,1.0,7.10364055633545,0.0,0.0226804614067078,1.0,13.2458248138428,0.0,3.91025257110596,0.0,0.321392446756363,15.0520219802856,4.44554471969604,1.0,2.0,1.70629465579987,8.81155490875244,12.9965543746948,0.976404905319214,,8.83064746856689,4.59480619430542,0.0649356469511986,0.0,3.48938250541687,-0.0352137945592403,0.0282875541597605,10.0833330154419,444.029998779297,52.0,-0.020195335149765,561.208374023438,0.132806643843651,5.61224508285522,2.20015907287598,1.0,0.259272485971451,596.182495117188,4.0,1.70750749111176,-0.00795106776058674,0.0,691.960754394531,0.0,0.857710719108582,0.0,0.0,0.0,5.0,0.925812005996704,1.0,0.504431009292603,5.0,0.91561895608902,0.25,1.0,0.977640509605408,0.0,0.102062076330185,0.0,226.0
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InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.510129749774933,138.220001220703,250.0,0.0,41.0,0.0,0.0572916679084301,1.49564480781555,1.77215361595154,2.1728196144104,22.9888896942139,8.0,2.0,10.4352989196777,0.0,0.13378694653511,0.0,23.3289241790771,0.0,5.88431596755981,0.64494389295578,2.8526816368103,36.6578483581543,12.835376739502,0.0,0.0,3.44784903526306,14.6019296646118,45.6509590148926,2.49830198287964,0.0,47.5290069580078,9.09147071838379,0.365104496479034,0.0,8.100341796875,-0.0350829362869263,0.0194169376045465,14.9173555374146,776.059997558594,112.0,-0.184582933783531,1508.57116699219,0.568590462207794,5.32525968551636,7.3269305229187,0.0,0.685395419597626,1856.923828125,2.20320010185242,6.19129323959351,-0.182518303394318,0.0,2829.77001953125,0.0,3.77655386924744,0.0,20.4354267120361,0.165614366531372,4.0,4.61717653274536,0.0,2.81698250770569,2.0,8.6706075668335,0.0,8.0,14.3914127349854,0.0,0.148148149251938,0.0,670.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.267528623342514,38.689998626709,89.0,0.039283711463213,10.0,1.0,0.050458237528801,1.12669742107391,0.70412415266037,0.96075040102005,122.962066650391,0.0,0.0,7.94543743133545,0.0,0.108646027743816,0.0,21.2263793945312,0.5,4.50303983688354,0.16666667163372,1.11569237709045,34.8988609313965,2.94168281555176,0.0,2.0,1.93882322311401,7.56047773361206,38.2523918151855,1.18412029743195,0.0,27.2384014129639,4.09142303466797,0.448450475931168,2.0,3.10194778442383,-0.232230767607689,-0.0793997123837471,8.10000038146973,351.040008544922,46.0,0.088327907025814,649.232971191406,0.0621117502450943,3.40828394889832,2.08992266654968,0.0,1.01856088638306,689.927185058594,1.99111115932465,1.28006839752197,0.0226432234048843,0.0,836.4453125,0.0,0.835406422615051,0.577350258827209,1.65096366405487,0.140859037637711,0.0,1.4851268529892,4.0,0.136082768440247,0.0,1.58329737186432,1.5,2.0,1.59039437770844,0.117851130664349,0.151374712586403,3.0,121.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.619346439838409,40.5400009155273,276.0,0.0441941730678082,29.0,1.0,0.153896108269691,1.22168064117432,1.29794895648956,1.7175041437149,19.9089260101318,5.0,1.0,10.0512342453003,0.0,0.218667790293694,0.0,21.2179279327393,0.0,5.87382888793945,0.480313450098038,1.9637246131897,31.0482978820801,17.9952964782715,1.0,1.0,3.32010507583618,12.6983060836792,31.4352073669434,2.44508051872253,0.0,24.660737991333,8.04429340362549,0.167921483516693,0.0,7.00023889541626,-0.0559106990695,-0.0341699831187725,13.0050001144409,783.030029296875,98.0,0.0136532988399267,1214.70654296875,0.663553297519684,5.17479181289673,5.66181039810181,0.0,0.564284384250641,1457.87768554688,2.40000009536743,4.6181435585022,-0.0104576088488102,0.0,2120.61108398438,0.0,3.27479839324951,0.0,5.9316611289978,0.116837978363037,7.0,3.42143082618713,1.0,2.62443423271179,8.0,5.02519607543945,1.4816472530365,1.0,6.83550786972046,0.078567422926426,0.37359693646431,0.0,590.0
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.096225045621395,52.5999984741211,690.0,0.0,38.0,0.0,0.0277777779847383,1.36898148059845,1.15181839466095,1.51242673397064,31.0978755950928,2.0,2.0,18.1681632995605,0.0,0.0277777779847383,0.0,29.9925518035889,0.200000002980232,10.9991140365601,0.248005643486977,1.42923772335052,37.5414886474609,19.6782150268555,0.0,10.0,5.35370397567749,20.777811050415,42.6492881774902,3.17791032791138,0.0,43.9776573181152,10.5544385910034,0.544975399971008,2.0,8.48372745513916,-0.3643958568573,0.196051120758057,26.0357151031494,3600.0400390625,124.0,-0.035453774034977,1593.48608398438,0.457961708307266,15.7889270782471,6.11735105514526,0.0,0.635919213294983,1729.32397460938,10.053539276123,4.73459577560425,-0.322182655334473,0.0,2116.28857421875,0.0,2.94688487052917,1.26491105556488,5.00828838348389,0.0448895953595638,4.0,2.93108129501343,6.0,1.70861983299255,4.0,4.20715475082397,3.53208184242249,8.0,5.50676584243774,0.0,0.0833333358168602,2.0,2388.0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.359116762876511,105.199996948242,199.0,0.144337564706802,17.0,0.0,0.172115340828896,0.96927696466446,0.826132595539093,1.34551644325256,21.5677051544189,2.0,0.0,8.5506534576416,0.0,0.193159401416779,0.0,19.3642997741699,0.0,5.53479862213135,0.0833333358168602,1.3109050989151,27.0876274108887,9.28654956817627,0.0,1.0,3.40361046791077,9.96625518798828,22.1403484344482,2.51868653297424,0.0,17.3366813659668,5.86735773086548,0.133217498660088,0.0,4.88631916046143,-0.104584738612175,0.0515047647058964,10.5155553817749,659.049987792969,70.0,-0.00813751015812159,1016.06811523438,0.471527725458145,4.67999982833862,3.66984391212463,0.0,0.471288859844208,1159.12255859375,2.53439998626709,2.75011658668518,0.00181239494122565,0.0,1536.21325683594,0.0,1.85044085979462,0.0,2.18224716186523,0.0340206921100616,4.0,1.79574406147003,1.0,0.997713088989258,5.0,2.40597558021545,0.0,1.0,2.81221532821655,0.117851130664349,0.234708055853844,2.0,316.0
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.642931520938873,93.4100036621094,513.0,0.0360843911767006,39.0,0.0,0.113149493932724,1.83377695083618,1.67072820663452,2.49008822441101,33.5311241149902,7.0,1.0,14.632926940918,0.0,0.189652025699615,0.0,34.2214508056641,0.090909093618393,8.38192462921143,0.472201973199844,2.80936861038208,46.4125518798828,11.2818155288696,0.0,1.0,4.83308792114258,17.267219543457,51.0500640869141,3.47943186759949,0.0,45.5007095336914,10.2978897094727,0.588057518005371,2.0,9.13009738922119,-0.277344197034836,-0.0490234531462193,18.7810649871826,1657.06994628906,126.0,-0.0712273344397545,1831.62060546875,0.88162910938263,8.13148307800293,7.33065891265869,0.0,0.881479382514954,2151.85913085938,4.06559991836548,5.54295110702515,0.132629066705704,0.0,3052.03735351562,0.0,3.82479858398438,0.308606714010239,7.65446805953979,0.151469692587852,4.0,4.33941173553467,3.0,2.61286687850952,8.0,6.55996513366699,6.7122049331665,0.0,8.71617889404297,0.096225045621395,0.315235257148743,1.0,1419.0
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.2147979736328,0.0,0.0,2.21896457672119,0.0,0.0,0.0,4.533522605896,0.0,1.06904494762421,0.0,0.0,4.66901445388794,0.0,0.0,1.0,0.0,2.70710682868958,0.0,0.0,1.0,0.0,0.70710676908493,0.161535024642944,0.0,0.0,-0.105048194527626,0.0242806822061539,3.0,10.0200004577637,6.0,0.0,44.1005363464355,0.0,2.0,0.0,0.0,0.0,30.7144584655762,0.0,0.0,0.0,0.0,11.5047273635864,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,1.06862235069275,40.4599990844727,923.0,0.0721687823534012,50.0,0.0,0.347061187028885,4.29852485656738,2.3372950553894,7.0228099822998,45.4522171020508,4.0,0.0,13.1785202026367,0.227062076330185,0.712453961372375,0.0,41.8478088378906,0.0,8.50334453582764,1.22124040126801,9.25261974334717,68.5800476074219,20.1678562164307,0.0,0.0,7.10047435760498,15.5351696014404,59.6956214904785,5.82190704345703,0.0,48.4770889282227,10.2627420425415,0.735583603382111,0.0,9.7725429534912,-0.513915777206421,0.177283003926277,29.5544185638428,2174.10009765625,182.0,0.0135939018800855,1874.59851074219,2.38859844207764,12.69753074646,8.03020572662354,3.0,1.56142044067383,2345.3486328125,10.0017232894897,6.55419063568115,-0.0489122979342937,0.0,3711.65356445312,0.0,5.0547513961792,0.0,2.6993362903595,0.726252615451813,8.0,6.61532211303711,4.0,3.95161271095276,13.0,10.8521718978882,1.35937869548798,0.0,14.6849966049194,0.0721687823534012,0.459775775671005,0.0,4426.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,34.0,0.0,9.0,0.0,0.0,6.56038331985474,2.5,2.47959184646606,54.2765197753906,0.0,0.0,7.80336046218872,0.5,0.0,0.0,18.7104244232178,0.0,3.65168023109436,2.25,0.0,69.986946105957,0.0,0.0,0.0,2.89285707473755,7.0,78.4147796630859,0.0,6.0,0.0,4.5,0.292480915784836,0.0,2.25,-0.109680347144604,-0.146240457892418,8.0,7.05999994277954,38.0,0.109680347144604,708.911071777344,0.0,1.75,0.0,0.0,3.38643431663513,771.783020019531,2.22222232818604,0.0,0.0,0.0,998.993408203125,0.0,0.0,0.0,0.0,3.7193877696991,0.0,4.5,2.0,0.0,0.0,1.5,0.0,0.0,0.0,0.0,0.0,0.0,58.0
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,69.9700012207031,98.0,0.0,8.0,1.0,0.0,0.203378573060036,0.696923434734344,0.143810361623764,13.0433835983276,0.0,2.0,5.77945756912231,0.0,0.0,1.0,10.910008430481,0.0,2.92729997634888,0.0,0.0786566063761711,12.4906749725342,1.65096366405487,1.0,3.0,1.01174747943878,7.98312759399414,9.660737991333,0.499932050704956,,7.32864665985107,3.83817052841187,0.254600375890732,0.0,2.17532134056091,-0.126329034566879,0.0493883118033409,10.0,271.049987792969,38.0,-0.0204417463392019,313.257110595703,0.0123475287109613,5.76000022888184,1.07868528366089,1.0,0.205971077084541,309.374664306641,7.0,0.581224262714386,-0.0723515152931213,0.0,320.277740478516,0.0,0.485702246427536,0.0,0.0,0.0,0.0,0.78147441148758,1.0,0.16666667163372,0.0,0.55258584022522,0.200000002980232,2.0,0.34552201628685,0.0,0.0,0.0,146.0
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InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.808083415031433,154.220001220703,292.0,0.108260184526443,30.0,2.0,0.20024074614048,1.82831072807312,1.50166130065918,2.62056612968445,29.2511005401611,0.0,0.0,11.1769514083862,0.0,0.313969641923904,1.19055080413818,25.660005569458,0.0,6.84737682342529,0.393228679895401,2.96916842460632,40.1263198852539,7.08457851409912,1.0,3.0,4.33593511581421,13.568549156189,41.2104454040527,3.27443957328796,0.0,40.1584091186523,8.49987030029297,0.653517544269562,1.0,7.32745742797852,-0.380833715200424,0.119103193283081,13.9591836929321,1258.08996582031,104.0,-0.21305239200592,1373.50537109375,0.760173320770264,5.41311120986938,6.4482626914978,0.0,0.838446617126465,1654.8076171875,2.49215793609619,4.59021759033203,0.263420313596725,0.0,2422.205078125,0.0,3.52473711967468,0.666666686534882,7.26615476608276,0.177353382110596,0.0,3.59046268463135,4.0,2.28035736083984,0.0,6.02878427505493,0.0,4.0,7.78564262390137,0.19245009124279,0.454530030488968,6.0,671.0
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InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0721687823534012,32.6699981689453,60.0,0.0,7.0,0.0,0.079056940972805,0.182246178388596,0.20412415266037,0.207735031843185,9.49444484710693,0.0,1.0,4.83820915222168,0.0,0.0353553406894207,1.0,9.24582481384277,0.0,3.01502966880798,0.0,0.182246178388596,10.218207359314,0.0,1.0,5.0,1.44792556762695,5.81999111175537,8.16273975372314,0.95886468887329,,3.83036923408508,2.91228413581848,0.0583950057625771,0.0,2.30209517478943,-0.0322024784982204,0.0296408515423536,6.125,268.029998779297,34.0,-0.0211913622915745,311.324554443359,0.0288675129413605,3.11111116409302,1.59538793563843,1.0,0.100000001490116,327.308410644531,1.79999995231628,1.10517168045044,-0.00503975944593549,0.0,366.583984375,0.0,0.348461717367172,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.144337564706802,0.0,0.594861328601837,0.0,3.0,0.492799282073975,0.0,0.102062076330185,0.0,64.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.139419376850128,51.3800010681152,149.0,0.0,19.0,0.0,0.0484365150332451,0.898287653923035,0.946923434734344,1.40006458759308,37.3448333740234,0.0,1.0,9.65240097045898,0.144337564706802,0.0414355918765068,0.5,27.6194343566895,0.0,6.06197643280029,0.27629292011261,1.67760372161865,32.3978004455566,0.0,1.0,7.0,2.8706750869751,10.4413108825684,31.7766342163086,2.23238754272461,2.0,36.2866058349609,5.48896408081055,0.475796908140182,1.0,4.25565433502197,-0.399710416793823,0.346750259399414,12.0714282989502,659.070007324219,64.0,-0.089303694665432,652.746704101562,0.31220617890358,5.77777767181396,3.30588698387146,0.0,0.378565520048141,702.064270019531,3.27272725105286,2.48761653900146,-0.291282176971436,0.0,867.816711425781,0.0,1.12009978294373,0.5,0.0,0.0862803980708122,0.0,2.18041300773621,6.0,0.492799282073975,0.0,3.36681795120239,0.0,1.0,4.10933446884155,0.0,0.0883883461356163,0.0,301.0
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,114.050003051758,72.0,0.0,10.0,2.0,0.0,0.217784494161606,0.90824830532074,0.159661740064621,14.1778402328491,0.0,2.0,4.81245756149292,0.0,0.0,1.0,11.4082860946655,0.0,2.17729997634888,0.16666667163372,0.0958766639232635,14.957594871521,1.41421353816986,1.0,1.0,0.62807685136795,8.14626407623291,13.3490324020386,0.27054163813591,0.0,12.9294204711914,4.04189395904541,0.38000077009201,0.0,2.24134039878845,-0.181469455361366,0.0542981773614883,10.0,106.069999694824,40.0,0.00625451374799013,281.257720947266,0.0,4.76033067703247,1.5157356262207,1.0,0.185260400176048,290.497650146484,4.48000001907349,0.877664387226105,-0.226648956537247,0.0,331.804321289062,0.0,0.0,0.0,0.333333343267441,0.0158113874495029,0.0,1.30333185195923,1.0,0.0,0.0,1.48899304866791,0.0,0.0,1.64746475219727,0.0,0.0,0.0,127.0
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.416858673095703,54.3699989318848,211.0,0.0,32.0,1.0,0.0674590393900871,1.05523109436035,1.13996183872223,1.53542292118073,19.3234062194824,5.0,2.0,8.80516242980957,0.0,0.11022587865591,0.0,19.9962768554688,0.0,5.20322227478027,0.4793361723423,1.92943596839905,29.9925518035889,16.8907260894775,0.0,0.0,2.9304678440094,11.9911994934082,35.6530113220215,2.1268515586853,0.0,33.0916633605957,7.47979211807251,0.307959884405136,0.0,6.85639619827271,-0.0815299972891808,0.00599646335467696,12.055401802063,457.029998779297,94.0,-0.0590866655111313,1130.69506835938,0.462897062301636,4.59183692932129,6.10073471069336,0.0,0.445618152618408,1375.77209472656,1.86555624008179,4.9997992515564,-0.140664383769035,0.0,2025.474609375,0.0,3.18302011489868,0.0,11.6217460632324,0.111964896321297,7.0,3.34963870048523,0.0,2.25540161132812,10.0,6.15172100067139,0.0,0.0,9.69198989868164,0.0,0.188411757349968,0.0,442.0
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InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,76.75,36.0,0.0,6.0,1.0,0.0,0.207906872034073,0.569035589694977,0.0477985441684723,9.62890243530273,0.0,1.0,3.74988913536072,0.0,0.0,1.0,7.74410200119019,0.0,1.52700138092041,0.235702261328697,0.00912870932370424,9.35275650024414,0.0,1.0,0.0,0.428999245166779,5.86180734634399,8.07591533660889,0.0386698320508003,0.0,3.32793498039246,2.62954902648926,0.161995515227318,0.0,1.78202176094055,-0.115917377173901,0.099287636578083,7.0,79.0500030517578,26.0,-0.0974544435739517,173.517120361328,0.0,3.06122446060181,0.471404522657394,1.0,0.150000005960464,168.463088989258,2.66666674613953,0.0,0.0330864191055298,0.0,178.251937866211,0.0,0.0,0.0,0.0,0.0223606806248426,0.0,1.27614235877991,0.0,0.0,0.0,0.70710676908493,0.5,0.0,0.235702261328697,0.0,0.0,0.0,46.0
InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,2.73115706443787,35.9099998474121,145.0,0.367607325315475,21.0,0.0,0.90119993686676,1.86773252487183,1.65688526630402,2.75216841697693,21.504846572876,0.0,1.0,9.27441596984863,0.096225045621395,1.61390435695648,0.0,25.4545764923096,0.0,5.8545241355896,0.526099443435669,3.69058609008789,30.7119560241699,3.57165241241455,3.0,3.0,3.85719609260559,10.0854215621948,29.7232933044434,2.66695809364319,0.0,22.99338722229,6.824462890625,0.323306083679199,0.0,5.01814985275269,-0.326708167791367,0.432383269071579,9.2421875,974.049987792969,86.0,-0.347378015518188,658.260437011719,0.458294034004211,2.56790113449097,3.77942204475403,0.0,1.13975882530212,830.572814941406,1.22222220897675,2.55213809013367,0.0576184168457985,1.5,897.658264160156,0.0,1.49578189849854,0.0,0.75,0.207752674818039,0.0,3.12415623664856,6.0,0.569035589694977,0.0,5.51616716384888,3.07795667648315,3.0,7.33290529251099,0.353553384542465,1.28617906570435,3.0,277.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.310875236988068,70.5,264.0,0.0,28.0,0.0,0.0481125228106976,0.945359408855438,1.13807117938995,1.10783922672272,20.268913269043,6.0,0.0,10.4352989196777,0.0,0.0714758932590485,0.0,20.660737991333,0.142857149243355,5.52816295623779,0.319035589694977,1.17347240447998,27.9931087493896,15.0080585479736,0.0,0.0,2.800288438797,13.1209554672241,31.100040435791,1.78141415119171,0.0,23.9931087493896,7.43748807907104,0.340085357427597,2.0,6.52149343490601,-0.178155511617661,-0.0531510189175606,14.4099721908569,919.039978027344,90.0,0.0924159958958626,1113.48059082031,0.333140581846237,6.43787002563477,4.89777135848999,0.0,0.451184451580048,1281.28930664062,3.32179927825928,3.8245849609375,-0.0247300174087286,0.0,1750.05871582031,0.0,2.57619261741638,0.0,5.26933193206787,0.0670614913105965,6.0,2.99437594413757,0.0,1.61506271362305,10.0,4.12112474441528,2.7623987197876,0.0,5.2467827796936,0.0,0.136082768440247,0.0,613.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,9.22999954223633,24.0,0.0,3.0,0.0,0.0,0.61237245798111,1.56066012382507,0.20412415266037,6.77446889877319,0.0,0.0,4.90824842453003,0.353553384542465,0.0,0.0,5.66418409347534,0.0,2.11237239837646,0.0,0.0,7.99627590179443,0.0,0.0,0.0,0.61237245798111,5.207106590271,3.0,0.0,0.0,0.0,2.91421365737915,0.168171614408493,1.0,1.06066012382507,-0.0867317318916321,-0.0128095149993896,6.0,259.010009765625,24.0,0.0154554387554526,208.438781738281,0.0,1.63265311717987,0.0,0.0,1.11237239837646,198.32487487793,5.33333349227905,0.0,0.0,0.0,230.946090698242,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,3.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,28.0
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InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.164266422390938,84.2699966430664,214.0,0.0,20.0,0.0,0.020833333954215,0.906518399715424,1.90403020381927,1.14153695106506,25.8726825714111,0.0,0.0,10.3901281356812,0.25,0.0433563962578773,0.0,19.7797756195068,0.0,5.5685772895813,0.0,1.02706205844879,30.235387802124,1.63976919651031,0.0,1.0,2.19350671768188,12.1817979812622,26.4238719940186,1.47768831253052,1.0,28.9024486541748,7.05489540100098,0.453916877508163,0.0,4.63336229324341,-0.367327481508255,0.345910608768463,14.0625,849.070007324219,76.0,-0.34142929315567,965.335815429688,0.202830567955971,6.07438039779663,3.63458013534546,1.0,1.04173386096954,1074.71862792969,4.81663513183594,2.39183592796326,0.174907580018044,0.0,1408.24291992188,0.0,1.90850913524628,0.0,1.5,0.0,0.0,2.39749026298523,4.0,0.875172734260559,0.0,3.52449893951416,2.13413596153259,0.0,3.75694727897644,0.0,0.0680413842201233,2.0,456.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.323895931243896,125.0,252.0,0.079056940972805,21.0,0.0,0.106834717094898,0.784009456634521,1.03745746612549,0.959335803985596,25.1166439056396,2.0,2.0,8.89976978302002,0.0,0.114541046321392,0.288675129413605,22.4712314605713,0.0,5.25416564941406,0.25,0.891325294971466,31.5262813568115,9.28654956817627,0.0,1.0,2.77505731582642,11.5436058044434,27.4687175750732,1.85767018795013,0.0,22.6650505065918,6.76628255844116,0.174915611743927,0.0,5.58511114120483,-0.098772220313549,0.037061370909214,12.4567470550537,601.070007324219,80.0,-0.0191033855080605,1015.02001953125,0.343377232551575,5.55765581130981,4.19562721252441,0.0,0.396617084741592,1167.0078125,3.02972650527954,2.9540581703186,0.00737108942121267,0.0,1560.53942871094,1.0,2.15935635566711,0.0,2.18224716186523,0.0339391753077507,4.0,2.42793583869934,1.0,1.43055689334869,5.0,3.05008983612061,0.0,1.0,3.25661945343018,0.117851130664349,0.234708055853844,2.0,472.0
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,130.110000610352,172.0,0.0,14.0,0.0,0.0,0.209531024098396,1.42886900901794,0.198431700468063,23.0501861572266,0.0,6.0,7.00743913650513,0.0,0.0,0.0,19.9774703979492,0.908560276031494,3.27271676063538,0.0,0.153724387288094,25.7971458435059,2.0,0.0,2.0,0.966812252998352,11.8449354171753,18.8704147338867,0.51867014169693,0.0,20.9774398803711,6.43796873092651,0.397429376840591,3.0,3.10926818847656,-0.230479955673218,0.141419127583504,15.0,151.119995117188,62.0,0.00772737246006727,314.39013671875,0.0338578522205353,8.18685150146484,2.18477773666382,0.0,0.209138229489326,331.524932861328,10.2857141494751,1.71696293354034,-0.194886401295662,0.56462162733078,379.246215820312,3.0,0.925776898860931,4.69194936752319,0.0,0.0,0.0,1.21957874298096,2.0,0.736781120300293,0.0,1.33776438236237,0.0,1.0,1.70570075511932,0.0,0.0,1.0,424.0
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.483413755893707,194.729995727539,1827.0,0.0,85.0,3.0,0.143186122179031,3.99150061607361,6.21711492538452,4.81934833526611,77.0734558105469,8.0,6.0,29.2396697998047,0.866025388240814,0.182125136256218,0.0,84.0140609741211,0.0,18.4021816253662,1.63237142562866,5.37068271636963,102.307243347168,47.9925193786621,2.0,4.0,10.0005569458008,36.9761161804199,102.32585144043,6.83288860321045,0.0,99.3236923217773,23.9040203094482,0.773475348949432,0.0,17.9319324493408,-0.462437689304352,0.104948818683624,42.1487617492676,6099.14013671875,272.0,-0.0123328743502498,4438.853515625,1.98990857601166,18.2975158691406,14.3518753051758,0.0,2.26886677742004,5192.74267578125,11.5200004577637,11.8503341674805,0.0143486065790057,0.100000001490116,7390.044921875,0.0,7.91806697845459,0.0,9.47722816467285,0.37337201833725,16.0,10.0041255950928,6.0,6.58596801757812,24.0,13.6474103927612,2.87610626220703,1.0,17.6677513122559,0.0,0.416666656732559,1.0,11608.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,29.0,0.0,4.0,0.0,0.0,1.75631833076477,0.288675129413605,1.26254642009735,100.228935241699,0.0,0.0,7.05337905883789,0.0,0.0,0.0,18.2570877075195,0.0,4.14090394973755,0.0,0.0,23.9097633361816,2.0,0.0,2.0,3.37808275222778,4.99156379699707,73.4994583129883,0.642857134342194,1.0,19.6369514465332,1.92166829109192,0.116667233407497,0.0,1.39384686946869,-0.0204532295465469,-0.0550944581627846,6.0,70.0299987792969,20.0,-0.00328892027027905,433.149627685547,0.0,3.20000004768372,0.288675129413605,0.0,0.566946685314178,403.634490966797,3.0,0.0,0.0205029882490635,0.0,368.651885986328,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,1.0,31.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.117851130664349,65.3399963378906,90.0,0.0,11.0,0.0,0.0500000007450581,0.312513738870621,0.40824830532074,0.360740959644318,12.9888906478882,0.0,2.0,5.43377828598022,0.0,0.0447213612496853,2.30940103530884,12.4916486740112,0.0,3.03005933761597,0.0,0.32061642408371,14.4640312194824,0.0,2.0,4.0,1.38988673686981,7.39734125137329,13.7130851745605,0.898887276649475,0.0,9.46347427368164,3.71515321731567,0.127787634730339,0.0,3.04611206054688,-0.0815860629081726,0.107379138469696,8.10000038146973,234.059997558594,44.0,-0.100789979100227,367.281616210938,0.0480618439614773,4.0,2.14388990402222,2.0,0.200000002980232,400.615081787109,2.28571438789368,1.59341299533844,0.0290541704744101,0.5,482.839569091797,0.0,0.745812296867371,0.0,0.0,0.0,0.0,0.932625710964203,2.0,0.353553384542465,0.0,1.22850155830383,0.0,1.0,1.35230541229248,0.0,0.0833333358168602,0.0,121.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.462436646223068,74.5999984741211,224.0,0.0,35.0,2.0,0.0637375190854073,1.15068924427032,1.35069239139557,1.68299055099487,21.0978755950928,6.0,2.0,9.17502498626709,0.0,0.116054050624371,0.0,21.3283672332764,0.0,5.34349584579468,0.533291578292847,2.10549235343933,32.6567344665527,16.0331611633301,0.0,0.0,3.02830338478088,12.861442565918,39.6492881774902,2.20604062080383,0.0,38.8624114990234,8.01701831817627,0.366812855005264,0.0,7.26169109344482,-0.0878835543990135,0.021934911608696,13.0050001144409,478.040008544922,100.0,-0.104478187859058,1189.06872558594,0.478003054857254,4.83555555343628,6.58201360702515,0.0,0.500499069690704,1456.04833984375,1.98347103595734,5.23861265182495,-0.156254231929779,0.0,2170.16137695312,0.0,3.45582246780396,0.0,14.3172817230225,0.123337551951408,6.0,3.76783084869385,0.0,2.42318892478943,10.0,7.07157707214355,0.0,0.0,11.0662279129028,0.0,0.17311979830265,0.0,512.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.50204420089722,0.0,0.0,1.66242146492004,0.0,0.0,0.0,2.58178520202637,0.0,0.626466155052185,0.0,0.0,1.58178508281708,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.70710676908493,0.0702685862779617,0.0,0.0,-0.0280794370919466,-0.00705485558137298,3.0,19.0100002288818,6.0,0.0,36.8776245117188,0.0,2.0,0.0,0.0,0.0,25.1212348937988,0.0,0.0,0.0,0.0,10.5563592910767,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.16666667163372,20.3099994659424,51.0,0.079056940972805,7.0,0.0,0.0779184103012085,0.35947185754776,0.402368932962418,0.430451571941376,9.13445663452148,0.0,1.0,4.76123905181885,0.0,0.0509087592363358,0.0,8.83064746856689,0.0,2.76395916938782,0.117851130664349,0.176353126764297,11.3841133117676,2.37841415405273,1.0,3.0,1.33039021492004,5.98312759399414,7.99627590179443,0.862038493156433,0.0,3.33209204673767,3.07651543617249,0.183382913470268,0.0,2.56349611282349,-0.108138963580132,0.0549030713737011,6.125,233.020004272461,36.0,-0.0361551567912102,352.418762207031,0.0131761571392417,2.51999998092651,1.82872819900513,0.0,0.155836820602417,379.096984863281,1.25,0.664557635784149,-0.00230040540918708,0.0,461.468231201172,0.0,0.25,0.0,0.0,0.0263523142784834,0.0,1.06903564929962,1.0,0.0833333358168602,0.0,1.40829122066498,0.333333343267441,2.0,0.735702276229858,0.117851130664349,0.201184466481209,0.0,61.0
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.398271471261978,79.9300003051758,87.0,0.0883883461356163,11.0,0.0,0.248425260186195,1.08230459690094,0.622008442878723,1.64560723304749,22.6154937744141,2.0,0.0,6.95313692092896,0.0,0.27322855591774,0.0,16.3417263031006,0.0,4.46010112762451,0.0833333358168602,1.70644152164459,29.0266227722168,5.24148273468018,0.0,0.0,2.80100440979004,6.97469139099121,18.011510848999,2.28867197036743,0.0,11.1755409240723,4.38119268417358,0.0788777470588684,0.0,3.47673320770264,-0.0670983344316483,0.0322421565651894,6.69421482086182,234.029998779297,52.0,-0.00359984207898378,866.390319824219,0.352175980806351,2.55999994277954,3.03493571281433,0.0,0.723287105560303,995.009033203125,1.24099719524384,2.23297476768494,-0.000906560278963298,0.0,1327.99682617188,0.0,1.11094164848328,0.0,1.88988161087036,0.0510310381650925,4.0,1.23289024829865,0.0,0.679283082485199,6.0,2.06390786170959,0.0,0.0,2.40370297431946,0.096225045621395,0.315641134977341,1.0,108.0
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InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.131445854902267,0.0,88.0,0.0,11.0,0.0,0.0589255653321743,1.00914525985718,0.788675129413605,0.922237157821655,10.0,0.0,0.0,6.98312759399414,0.0,0.0883883461356163,0.0,10.0,0.0,4.009202003479,0.16666667163372,0.911621332168579,13.0,7.06555128097534,0.0,3.0,2.33489084243774,7.56047773361206,11.0,1.41284239292145,0.0,6.0,4.26396894454956,0.00875798985362053,0.0,3.00332260131836,-0.00237844698131084,-0.00438785087317228,8.10000038146973,586.0,46.0,0.001416519517079,613.598327636719,0.100592233240604,3.40828394889832,1.95252978801727,0.0,0.55258584022522,660.84912109375,2.28571438789368,1.44913530349731,0.00249123969115317,0.0,821.058654785156,0.0,0.919957399368286,0.0,1.31037068367004,0.102062076330185,0.0,1.44868838787079,2.0,0.19245009124279,1.0,1.40419375896454,3.86777687072754,3.0,1.49826681613922,0.0,0.0833333358168602,1.0,120.0
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,32.6699981689453,277.0,0.0,13.0,0.0,0.0,0.157735019922256,0.288675129413605,0.111535504460335,16.4944458007812,0.0,1.0,10.373743057251,0.0,0.0,1.0,15.2458248138428,0.0,6.35312223434448,0.0,0.0788675099611282,15.0520219802856,0.0,1.0,10.0,2.72465872764587,11.3555250167847,13.9965543746948,1.69211292266846,0.0,11.6644620895386,5.13052225112915,0.0618683211505413,0.0,3.49740028381348,-0.0366798937320709,0.0339780114591122,15.0,1390.03002929688,56.0,-0.0256960652768612,673.723327636719,0.410752266645432,12.0714282989502,2.00758361816406,1.0,0.141421362757683,658.997741699219,11.928994178772,1.29457592964172,-0.00233474373817444,0.0,647.329223632812,0.0,0.827015101909637,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.522287964820862,0.0,0.348461717367172,0.0,9.0,0.246399641036987,0.0,0.0,0.0,538.0
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InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.131445854902267,32.6699981689453,113.0,0.0,13.0,0.0,0.0277777779847383,0.422969400882721,0.6910440325737,0.37721773982048,13.9964895248413,2.0,1.0,5.99004125595093,0.0,0.0229216124862432,1.0,12.8276100158691,0.0,3.06374406814575,0.117851130664349,0.314856290817261,16.3817768096924,5.65685415267944,1.0,0.0,1.32276964187622,8.26758480072021,15.4924955368042,0.703969180583954,0.0,9.7445249557495,4.40548419952393,0.115254864096642,0.0,3.509202003479,-0.0475583486258984,0.0221574641764164,9.09090900421143,214.039993286133,50.0,-0.023359015583992,452.202880859375,0.048956498503685,4.13265323638916,2.18823194503784,1.0,0.237529680132866,495.525665283203,2.5,1.62847018241882,-0.023189190775156,0.0,615.223083496094,0.0,0.95981514453888,0.0,0.333333343267441,0.0333333350718021,4.0,1.49750399589539,0.0,0.396574229001999,6.0,1.6887115240097,0.63245552778244,0.0,1.85322630405426,0.0,0.0833333358168602,0.0,160.0
InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.840221405029297,385.959991455078,2568.0,0.0,104.0,4.0,0.133306607604027,4.51727199554443,8.41408634185791,5.56634616851807,93.5135040283203,12.0,10.0,29.471809387207,1.15470051765442,0.261664479970932,0.0,100.737205505371,0.0,18.3541851043701,2.30637145042419,6.85058641433716,126.62434387207,38.9521408081055,0.0,0.0,10.0272760391235,41.1202278137207,136.310974121094,6.92884492874146,0.0,149.746063232422,27.8768310546875,1.23233139514923,0.0,20.5421104431152,-0.46342945098877,0.0164154507219791,45.5253982543945,4145.240234375,314.0,-0.176460549235344,4985.09033203125,2.0746283531189,17.40234375,17.1729431152344,2.0,2.72568845748901,5991.9560546875,10.3834991455078,14.6905727386475,-0.164927661418915,0.0,9014.8896484375,0.0,10.4820117950439,0.0,22.3068714141846,0.50225442647934,12.0,13.3479280471802,0.0,8.99185466766357,26.0,19.8298664093018,0.0,0.0,29.8652935028076,0.0,0.368499606847763,0.0,16298.0
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,88.6699981689453,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,10.847728729248,0.0,0.0,2.91899108886719,0.0,0.0,0.0,5.00215578079224,0.0,1.20949554443359,0.0,0.0,7.58691644668579,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,0.0638763979077339,0.0,0.0,-0.043231438845396,0.0112932361662388,4.0,37.0299987792969,12.0,0.0,154.223831176758,0.0,1.33333337306976,0.0,0.0,0.193649172782898,128.027679443359,,0.0,0.0,0.0,97.3420104980469,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,1.92423570156097,,1223.0,0.142059713602066,92.0,2.0,0.361983865499496,5.40634536743164,4.4553074836731,8.13856983184814,91.9303741455078,3.0,2.0,26.8353443145752,0.201184466481209,0.68848043680191,1.01408660411835,58.8056373596191,0.0,16.1788005828857,1.82215714454651,11.3592596054077,100.655982971191,28.9527835845947,3.0,6.0,10.7652025222778,30.5846939086914,121.302955627441,8.57190132141113,0.0,128.101608276367,20.5013065338135,0.97294968366623,1.0,18.2210941314697,-0.623677730560303,0.155459210276604,31.5918369293213,5938.10986328125,256.0,0.147209987044334,3892.50024414062,3.11130166053772,11.3126106262207,16.7177753448486,1.0,2.59944033622742,4899.67919921875,4.74542760848999,14.5919456481934,-0.369677841663361,0.522757947444916,7805.1904296875,0.0,11.1564846038818,1.20855021476746,21.7924346923828,0.681207358837128,3.0,11.4404754638672,8.0,8.49704551696777,1.0,20.5324516296387,11.9409484863281,12.0,33.6445198059082,0.255344122648239,0.824619114398956,6.0,5950.0
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.389442652463913,100.089996337891,152.0,0.125307783484459,14.0,0.0,0.0778684094548225,0.440346926450729,0.833333313465118,0.597615480422974,22.1711368560791,2.0,2.0,7.15331792831421,0.0,0.0824442580342293,0.200000002980232,19.6092414855957,0.0,4.34238147735596,0.25,0.494655221700668,26.2702007293701,5.8319354057312,0.0,2.0,2.04299592971802,9.25914859771729,19.2670211791992,1.43887102603912,0.0,19.3852005004883,5.62176561355591,0.292477875947952,0.0,4.52305269241333,-0.1414924710989,-0.0745581761002541,9.55102062225342,328.059997558594,66.0,0.140568628907204,692.462463378906,0.201531767845154,4.02216053009033,3.51516914367676,0.0,0.213447719812393,791.564575195312,2.08333325386047,2.05578207969666,-0.0615615732967854,0.0,1050.73413085938,1.0,1.59731233119965,0.666666686534882,1.65096366405487,0.0239986199885607,2.0,1.93999695777893,1.0,0.848921060562134,3.0,2.45438528060913,0.0,1.0,2.66758871078491,0.262188702821732,0.219416096806526,1.0,250.0
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.300349175930023,82.3300018310547,66.0,0.0353553406894207,9.0,1.0,0.0460565350949764,0.259228616952896,0.6910440325737,0.261830419301987,12.4033708572388,0.0,2.0,4.31245756149292,0.0,0.0264359842985868,1.41421353816986,11.2423791885376,0.0,2.15090656280518,0.117851130664349,0.138123199343681,15.5706853866577,1.41421353816986,1.0,1.0,0.835255920886993,6.85337114334106,12.2935647964478,0.468852669000626,0.0,7.98796224594116,3.72218799591064,0.343413174152374,0.0,2.80838751792908,-0.219208955764771,0.187467262148857,7.11111116409302,72.0599975585938,42.0,-0.225979670882225,277.480987548828,0.00263523147441447,2.72222232818604,2.24152088165283,2.0,0.182246178388596,309.458099365234,1.4693877696991,1.13403356075287,0.0636641085147858,0.0,400.168212890625,0.0,0.300349175930023,0.0,0.5,0.0129099441692233,0.0,1.35015892982483,1.0,0.0680413842201233,0.0,2.03815960884094,0.0,0.0,1.85018289089203,0.096225045621395,0.260491460561752,0.0,85.0
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,32.6699981689453,92.0,0.0,12.0,0.0,0.0,0.182246178388596,0.20412415266037,0.207735031843185,11.4944448471069,0.0,1.0,6.25242280960083,0.0,0.0,1.0,11.2458248138428,0.0,4.01502990722656,0.0,0.182246178388596,12.218207359314,0.0,1.0,7.0,1.94792556762695,7.23420429229736,13.3289251327515,1.31241810321808,0.0,9.16273975372314,3.61939096450806,0.0583857260644436,0.0,2.80209517478943,-0.0322740711271763,0.0289620198309422,8.10000038146973,486.029998779297,42.0,-0.0211227033287287,463.296020507812,0.39509528875351,4.76033067703247,1.94894134998322,1.0,0.100000001490116,481.966888427734,3.11111116409302,1.35517168045044,-0.00434265425428748,0.0,527.062805175781,0.0,0.942031562328339,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.654647946357727,0.0,0.594861328601837,0.0,5.0,0.492799282073975,0.0,0.0,0.0,121.0
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,24.0,0.0,3.0,0.0,0.0,0.0572702661156654,1.56066012382507,0.00721537554636598,12.0081768035889,0.0,0.0,2.71896457672119,0.353553384542465,0.0,0.0,7.32714033126831,0.0,1.1877613067627,0.0,0.0,13.83327293396,0.0,0.0,1.0,0.151522874832153,5.207106590271,7.50613260269165,0.0,0.0,0.0,2.91421365737915,0.407212108373642,0.0,1.06066012382507,-0.154796242713928,-0.161664739251137,6.0,19.0400009155273,24.0,0.112854935228825,50.2172050476074,0.0,1.63265311717987,0.0,0.0,0.178520336747169,48.1998252868652,5.33333349227905,0.0,0.0,0.0,53.7982864379883,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,2.0,0.0,0.0,0.353553384542465,0.0,0.0,0.0,0.0,0.0,0.0,28.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.0,0.0,29.0,0.0,4.0,0.0,0.0,1.75631833076477,0.288675129413605,1.26254642009735,100.228935241699,0.0,0.0,7.05337905883789,0.0,0.0,0.0,18.2570877075195,0.0,4.14090394973755,0.0,0.0,23.9097633361816,2.0,0.0,2.0,3.37808275222778,4.99156379699707,73.4994583129883,0.642857134342194,1.0,19.6369514465332,1.92166829109192,0.116667233407497,0.0,1.39384686946869,-0.0204532295465469,-0.0550944581627846,6.0,70.0299987792969,20.0,-0.00328892027027905,433.149627685547,0.0,3.20000004768372,0.288675129413605,0.0,0.566946685314178,403.634490966797,3.0,0.0,0.0205029882490635,0.0,368.651885986328,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,1.0,31.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.445511013269424,60.1599998474121,237.0,0.0,35.0,0.0,0.0642361119389534,1.38155233860016,1.33241188526154,1.8607474565506,19.9089260101318,6.0,2.0,9.85794830322266,0.0,0.129106134176254,0.0,20.8303699493408,0.0,5.68495750427246,0.601001560688019,2.42774963378906,31.660737991333,15.9953508377075,0.0,0.0,3.35151839256287,12.861442565918,38.321475982666,2.3164176940918,0.0,34.3729400634766,7.98535537719727,0.26698899269104,0.0,7.46243953704834,-0.0760945007205009,0.00300748273730278,13.0050001144409,655.030029296875,100.0,-0.0419346615672112,1291.48315429688,0.546919941902161,4.83555555343628,6.25888252258301,0.0,0.597574770450592,1571.24890136719,1.98347103595734,5.26281070709229,-0.118898771703243,0.0,2338.84375,0.0,3.4858717918396,0.0,13.8563365936279,0.155536323785782,6.0,3.985595703125,1.0,2.42994666099548,9.0,6.73738718032837,2.41710042953491,0.0,10.8864765167236,0.0,0.175925925374031,0.0,519.0
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.262891709804535,0.0,166.0,0.0,18.0,0.0,0.0555555559694767,0.779208600521088,0.910683631896973,0.995973110198975,29.4255065917969,4.0,0.0,8.88658905029297,0.0,0.0907718539237976,0.0,18.9034748077393,0.0,5.02662801742554,0.0833333358168602,1.15062117576599,27.8069496154785,13.6529321670532,0.0,0.0,2.45276260375977,9.96625518798828,25.8069496154785,1.7166610956192,2.0,21.8069496154785,6.06371450424194,0.0506796278059483,0.0,4.62058019638062,-0.0164571460336447,-0.0081827798858285,10.5155553817749,347.019989013672,70.0,-2.13390758290188e-05,974.025573730469,0.304798096418381,4.67999982833862,3.81836342811584,0.0,0.544631123542786,1103.66284179688,2.75,3.00894069671631,0.00299776485189795,0.0,1437.95703125,0.0,1.68282890319824,0.0,2.52506470680237,0.0277777779847383,8.0,1.64113855361938,0.0,1.07964336872101,10.0,2.49206042289734,0.0,0.0,3.3854022026062,0.0,0.16666667163372,0.0,301.0
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,20.3099994659424,43.0,0.0,8.0,0.0,0.0,0.51015317440033,0.5,0.55579674243927,9.13445663452148,0.0,1.0,5.76967525482178,0.0,0.0,0.0,7.83064794540405,0.0,2.97440004348755,0.16666667163372,0.0912870913743973,9.38411331176758,1.0,1.0,2.0,1.20876860618591,6.56891393661499,8.66418361663818,0.668933987617493,0.0,5.66418409347534,2.8205931186676,0.195098370313644,0.0,1.99156379699707,-0.119906604290009,0.0476569049060345,8.0,344.019989013672,30.0,-0.0183780789375305,315.930816650391,0.0,3.9375,1.23148417472839,0.0,0.203090488910675,309.743591308594,2.8125,0.0,-0.00692140683531761,0.0,333.918701171875,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,1.13807117938995,5.0,0.0,0.0,1.30473780632019,1.44224953651428,0.0,0.333333343267441,0.0,0.0,0.0,67.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,37.2999992370605,24.0,0.0,2.0,1.0,0.0,0.0,0.0,0.0,6.54893827438354,0.0,1.0,2.58751273155212,0.0,0.0,0.0,4.66418409347534,0.0,1.16056776046753,0.0,0.0,3.66418385505676,0.0,0.0,0.0,0.164633721113205,4.12132024765015,2.66418385505676,0.0351364202797413,0.0,1.77446901798248,1.35355341434479,0.203314870595932,0.0,0.70710676908493,-0.0672179237008095,0.00201055174693465,5.0,44.0200004577637,14.0,-0.0898998230695724,104.984329223633,0.0,4.0,0.353553384542465,0.0,0.0,89.8929061889648,4.0,0.0,0.0534497611224651,0.0,63.8594093322754,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.286596477031708,45.560001373291,150.0,0.0912870913743973,16.0,0.0,0.111313574016094,0.674624979496002,0.469416111707687,0.988320231437683,14.8544330596924,1.0,1.0,7.2579607963562,0.0,0.10412809252739,1.0,15.5781946182251,0.0,4.41433906555176,0.136082768440247,0.893050968647003,19.7167625427246,6.88320255279541,1.0,3.0,2.39860916137695,9.09601211547852,17.8274803161621,1.76104366779327,0.0,16.0210056304932,5.1611762046814,0.138038620352745,0.0,4.49757766723633,-0.0739396959543228,0.0434379726648331,9.55102062225342,469.040008544922,64.0,-0.054858572781086,693.5087890625,0.234466820955276,4.48148155212402,3.75531578063965,1.0,0.26916179060936,796.62646484375,2.08333325386047,2.58075833320618,0.0428104661405087,0.0,1050.01794433594,0.0,1.39961671829224,0.0,1.0,0.0592965446412563,4.0,1.42949759960175,1.0,0.870627224445343,2.0,2.47093868255615,0.0,3.0,2.85722470283508,0.117851130664349,0.253436774015427,1.0,241.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,102.690002441406,81.0,0.0,10.0,0.0,0.0,0.265360414981842,0.879652798175812,0.147634759545326,14.1233472824097,0.0,3.0,5.0663857460022,0.0,0.0,2.37841415405273,12.0451154708862,0.0,2.14214968681335,0.16666667163372,0.0991049334406853,15.0133867263794,0.0,1.0,0.0,0.643270075321198,8.14626407623291,13.1006908416748,0.199653878808022,0.0,11.8469696044922,3.99236512184143,0.157858401536942,0.0,2.45854473114014,-0.0916610360145569,0.103301033377647,10.0,106.080001831055,40.0,-0.145895257592201,273.602447509766,0.0,4.76033067703247,1.37824678421021,1.0,0.193169504404068,281.453369140625,4.48000001907349,0.560840666294098,0.080022431910038,0.333333343267441,319.592895507812,1.0,0.19245009124279,0.0,0.0,0.025000000372529,0.0,1.41222512722015,0.0,0.0,0.0,1.54151904582977,0.5,0.0,1.48079812526703,0.0,0.0,0.0,130.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.648104131221771,53.7000007629395,166.0,0.0430331490933895,21.0,0.0,0.219020053744316,1.14936113357544,0.894173979759216,1.88137233257294,15.4399518966675,0.0,0.0,8.42190551757812,0.0,0.315344512462616,1.0,17.3294811248779,0.0,5.70203447341919,0.191638320684433,2.49494576454163,25.5756320953369,8.9062271118164,1.0,6.0,3.7165515422821,9.54360580444336,23.1880264282227,3.01035833358765,0.0,16.3570995330811,6.28625202178955,0.229221642017365,0.0,5.43360376358032,-0.166599407792091,0.0858691334724426,9.2421875,974.039978027344,78.0,-0.0481136068701744,984.851196289062,0.935019969940186,3.53875231742859,4.78612565994263,0.0,0.47747141122818,1181.72888183594,1.546875,4.15251350402832,0.00713324500247836,0.0,1709.78369140625,0.0,2.7225456237793,0.0,2.80396580696106,0.0940491408109665,0.0,2.1363730430603,3.0,1.9376163482666,0.0,3.67258810997009,0.0,6.0,5.36710071563721,0.078567422926426,0.37359693646431,3.0,272.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.16666667163372,26.0200004577637,58.0,0.0,7.0,,0.0277777779847383,0.329329013824463,0.577350258827209,0.259733587503433,16.0727424621582,2.0,,5.0206446647644,0.0,0.0475345477461815,0.0,10.1179227828979,0.0,2.67698907852173,0.0,0.316126346588135,14.2358455657959,5.65685415267944,,0.0,1.12198138237,5.98312759399414,11.2358455657959,0.588768482208252,,4.11792278289795,3.3650438785553,0.0410009883344173,,2.30453038215637,-0.0123502882197499,-0.00201437715440989,6.125,140.020004272461,36.0,-0.0010634494246915,411.37646484375,0.0,2.51999998092651,1.4267463684082,,0.285207271575928,436.046875,1.79999995231628,1.30473780632019,-0.0180799681693316,0.0,513.993774414062,,0.333333343267441,0.0,0.333333343267441,0.0,4.0,0.81649661064148,0.0,0.0,6.0,0.760079681873322,0.0,0.0,1.13807117938995,0.0,0.0833333358168602,0.0,62.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.22488921880722,12.4700002670288,644.0,0.0,41.0,0.0,0.0919278040528297,1.40484130382538,1.35956633090973,1.96607422828674,29.1344566345215,4.0,0.0,17.0596866607666,0.0,0.0573041327297688,0.0,31.1627388000488,0.0,9.9068489074707,0.224513411521912,2.39179992675781,40.1624603271484,29.4478054046631,1.0,3.0,4.7902660369873,19.7693748474121,42.2176513671875,3.34842014312744,0.0,44.1624603271484,11.5511894226074,0.246040821075439,1.0,9.24487113952637,-0.140002518892288,-0.0517990402877331,22.6800003051758,2725.02001953125,138.0,0.134300261735916,2078.65356445312,0.767329394817352,12.0,7.76180648803711,0.0,0.78515750169754,2396.72265625,6.76000022888184,6.39319515228271,-0.0798024237155914,0.0,3232.0029296875,0.0,4.03773736953735,0.0,6.53404712677002,0.0932265371084213,14.0,2.9704258441925,3.0,3.02909231185913,15.0,5.04136896133423,2.81658959388733,1.0,7.260573387146,0.0,0.287457466125488,0.0,2141.0
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.096225045621395,71.4400024414062,126.0,0.0,15.0,1.0,0.0277777779847383,0.410175681114197,1.0,0.351632565259933,15.4578638076782,2.0,3.0,5.92857313156128,0.0,0.0263114888221025,0.0,13.9373016357422,0.0,3.08785343170166,0.333333343267441,0.284123659133911,19.2096767425537,7.06555128097534,0.0,0.0,1.32507383823395,9.13782787322998,17.989107131958,0.725723266601562,0.0,12.8229207992554,5.16289377212524,0.253664493560791,0.0,3.70211458206177,-0.106612525880337,0.00391872506588697,10.0833330154419,157.050003051758,56.0,0.0082709826529026,466.31787109375,0.0700797289609909,4.296875,2.47831320762634,0.0,0.240780279040337,519.428588867188,2.77777767181396,1.65307700634003,0.0267272628843784,0.0,659.110595703125,1.0,1.18122553825378,0.0,1.31037068367004,0.0276371147483587,4.0,2.0808801651001,0.0,0.829344630241394,5.0,2.0483078956604,0.0,0.0,1.94267082214355,0.0,0.0833333358168602,0.0,206.0
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,44.0800018310547,19.0,0.0,2.0,1.0,0.0,0.0456435456871986,0.40824830532074,0.0,6.13445711135864,0.0,0.0,2.73167061805725,0.0,0.0,0.0,4.49827718734741,0.0,1.17053020000458,0.0,0.0,5.0517430305481,1.0,0.0,0.0,0.193349167704582,4.28445720672607,2.49827718734741,0.0,0.0,0.0,1.80209517478943,0.0985980704426765,0.0,0.81649661064148,-0.054764349013567,0.00663221720606089,5.0,61.0200004577637,16.0,-0.00116690469440073,132.293151855469,0.0,2.25,0.0,0.0,0.0645497217774391,115.714317321777,4.0,0.0,0.0,0.0,99.756103515625,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,18.0
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.142258897423744,32.6699981689453,67.0,0.0,10.0,0.0,0.0645497217774391,0.570301592350006,0.402368932962418,0.625612914562225,10.4944448471069,0.0,1.0,5.7084527015686,0.0,0.0934172347187996,1.0,10.2458248138428,0.0,3.44259929656982,0.117851130664349,0.617442071437836,12.3843927383423,2.14913988113403,1.0,4.0,1.87278091907501,6.69023466110229,11.3289251327515,1.20425724983215,,6.16246128082275,3.43006896972656,0.0560911558568478,0.0,2.81349611282349,-0.0289624854922295,0.0252738296985626,7.11111116409302,369.029998779297,40.0,-0.0169413592666388,398.915283203125,0.0524377413094044,3.23966932296753,1.99955224990845,1.0,0.264223843812943,430.057098388672,1.70414197444916,1.20977282524109,-0.00701768137514591,0.0,518.270385742188,0.0,0.469913214445114,0.0,0.0,0.0577350258827209,0.0,1.06903564929962,2.0,0.176776692271233,0.0,1.40829122066498,1.0,4.0,1.30473780632019,0.0,0.0833333358168602,1.0,86.0
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,17.0699996948242,24.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,1.0,3.14029908180237,0.0,0.0,0.0,4.33209180831909,0.0,1.4797191619873,0.0,0.0,3.33209204673767,0.0,0.0,0.0,0.271017521619797,4.12132024765015,2.33209204673767,0.078567422926426,0.0,1.33209192752838,1.35355341434479,0.138594746589661,0.0,0.70710676908493,-0.0584019608795643,-0.0156823098659515,5.0,80.0100021362305,14.0,0.0135728493332863,131.091705322266,0.0,4.0,0.353553384542465,0.0,0.0,110.655799865723,4.0,0.0,-0.00878595560789108,0.0,79.1377639770508,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0
InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,0.469534516334534,,344.0,0.0456435456871986,32.0,0.0,0.102765679359436,1.31613075733185,0.946699976921082,2.08294653892517,23.5744094848633,1.0,0.0,12.3026914596558,0.0,0.146612524986267,1.88988161087036,25.3536548614502,0.0,7.54860019683838,0.330933094024658,2.62883520126343,34.6274223327637,13.6788063049316,1.0,4.0,4.1639347076416,14.6564893722534,35.0462913513184,3.17136979103088,0.0,35.5445671081543,8.69318008422852,0.397951990365982,1.0,7.49593687057495,-0.272665917873383,0.121181190013885,15.8790168762207,1696.06005859375,108.0,-0.0286766160279512,1481.61572265625,0.851256906986237,7.51300716400146,6.51443958282471,0.0,0.510628163814545,1754.67114257812,3.50459718704224,5.20581722259521,-0.144483238458633,0.0,2478.02001953125,0.0,3.68484306335449,0.0,5.45069169998169,0.126998826861382,5.0,2.72936582565308,4.0,2.71211409568787,5.0,4.92220067977905,0.791184723377228,2.0,7.37294006347656,0.117851130664349,0.283505767583847,3.0,890.0
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InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.102062076330185,0.0,45.0,0.0,5.0,,0.0320750139653683,0.19245009124279,0.288675129413605,0.16666667163372,7.0,1.0,,4.38675117492676,0.0,0.0320750139653683,0.0,7.0,0.0,2.41068363189697,0.0,0.128300055861473,8.0,3.04182171821594,,0.0,0.940455734729767,5.11288404464722,5.0,0.534377872943878,,1.0,2.74318218231201,0.00145821506157517,,1.89384686946869,-0.000488055811729282,-0.000225165713345632,5.14285707473755,183.0,30.0,-1.5397899915115e-05,310.962677001953,0.0,2.34375,1.30671286582947,,0.16666667163372,320.438293457031,1.5,0.901047587394714,-4.88075784232933e-07,0.0,355.858245849609,,0.20412415266037,0.0,0.0,0.0,5.0,0.40824830532074,1.0,0.0,5.0,0.433012694120407,1.0,0.0,0.40824830532074,0.0,0.102062076330185,0.0,42.0
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.0,93.1399993896484,423.0,0.0,49.0,1.0,0.0,2.59340453147888,2.53575944900513,2.49055099487305,31.0068016052246,0.0,3.0,15.7806034088135,0.16666667163372,0.0,0.0,30.1552925109863,0.200000002980232,8.83952713012695,1.18995404243469,2.71952247619629,44.8664131164551,14.7560434341431,1.0,5.0,5.14895248413086,19.4827632904053,57.9655265808105,2.91905474662781,0.0,56.3021469116211,11.456976890564,0.870891332626343,2.0,9.71830940246582,-0.450433939695358,0.0119366915896535,22.2908096313477,2266.07006835938,132.0,0.0978848561644554,1783.03979492188,0.749907076358795,9.46745586395264,6.34292984008789,0.0,1.30723750591278,2045.14758300781,5.51770114898682,4.81333684921265,-0.145314767956734,0.0,2795.91064453125,0.0,3.73782420158386,2.11227893829346,7.17539262771606,0.350518107414246,0.0,6.38302421569824,6.0,2.56253910064697,3.0,7.42681550979614,6.37799167633057,3.0,9.33353137969971,0.0,0.0,2.0,1467.0
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,29.4300003051758,19.0,,2.0,0.0,,,,,6.49444532394409,0.0,1.0,,,,1.0,5.24582433700562,0.0,,,,5.21792840957642,0.0,0.0,0.0,,,2.33209204673767,,0.0,0.0,,0.125866964459419,0.0,,-0.0210136231034994,-0.0511213056743145,5.0,80.0299987792969,16.0,0.00920144189149141,,,2.25,,1.0,,,4.0,,0.0,0.0,,0.0,,0.0,0.0,,0.0,,0.0,,0.0,,0.0,0.0,,,,0.0,18.0
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.107038088142872,40.5400009155273,343.0,0.0,23.0,1.0,0.0277777779847383,0.743748545646667,0.945705771446228,1.05117642879486,36.3344345092773,2.0,1.0,12.329610824585,0.0,0.0320644564926624,0.0,24.0662136077881,0.0,7.41583490371704,0.0833333358168602,1.15451741218567,29.0068683624268,10.6466913223267,1.0,7.0,3.20450973510742,14.0875759124756,28.8810997009277,2.29928851127625,2.0,30.6373195648193,7.44298601150513,0.373131155967712,0.0,5.2708568572998,-0.168569728732109,-0.0904469639062881,17.0526313781738,1102.05004882812,84.0,0.125722497701645,1153.22277832031,0.436116397380829,9.83364868164062,4.12040996551514,0.0,0.36873984336853,1251.40393066406,6.81656789779663,3.07757043838501,-0.0274673625826836,0.0,1534.23889160156,0.0,2.05220913887024,0.0,0.685006737709045,0.0372678004205227,4.0,1.66449689865112,4.0,1.27523279190063,5.0,2.31749081611633,0.0,3.0,2.72201633453369,0.0,0.0833333358168602,0.0,846.0
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.397697448730469,106.389999389648,238.0,0.0684653222560883,21.0,1.0,0.137453347444534,0.958498179912567,1.00886201858521,1.17843973636627,25.1166439056396,0.0,1.0,9.17846202850342,0.0,0.165573254227638,1.5,22.5822277069092,0.0,5.22352361679077,0.25,1.17527985572815,33.6116142272949,5.61932992935181,1.0,0.0,2.8204391002655,11.5436058044434,29.4144744873047,1.93513536453247,0.0,25.2457790374756,6.74056482315063,0.232532426714897,0.0,5.65913534164429,-0.187744572758675,0.168596476316452,12.4567470550537,436.070007324219,80.0,-0.151890367269516,1036.65856933594,0.395653486251831,5.55765581130981,4.21049928665161,2.0,0.508522272109985,1202.75439453125,3.02972650527954,3.02671766281128,0.0579595826566219,0.0,1630.3662109375,0.0,1.99130082130432,0.0,2.67269611358643,0.0656435489654541,0.0,2.42963314056396,0.0,1.46201717853546,4.0,3.2659478187561,0.970983564853668,0.0,3.75915741920471,0.096225045621395,0.287457466125488,0.0,463.0
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.117851130664349,56.6199989318848,36.0,0.0645497217774391,5.0,0.0,0.151152268052101,0.883489549160004,0.471404522657394,0.749136328697205,13.847728729248,0.0,0.0,5.28041839599609,0.0,0.0866025388240814,0.5,9.50071144104004,0.0,2.93846535682678,0.16666667163372,0.346410155296326,13.9192867279053,1.0,1.0,2.0,1.78574120998383,5.27602100372314,10.1755409240723,0.892693340778351,0.0,0.0,2.88547134399414,0.166126951575279,0.0,2.29033637046814,-0.149864181876183,0.0878226011991501,5.14285707473755,247.029998779297,32.0,-0.0210218951106071,412.799987792969,0.0,1.85185182094574,1.33083724975586,0.0,0.355779260396957,440.550811767578,0.959999978542328,0.471404522657394,0.0,0.0,535.55712890625,0.0,0.117851130664349,0.0,0.0,0.122474484145641,0.0,1.13807117938995,2.0,0.0,0.0,1.04044008255005,0.5,0.0,0.471404522657394,0.117851130664349,0.235702261328697,1.0,40.0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.251375645399094,41.8199996948242,194.0,0.0,21.0,1.0,0.0518340393900871,0.570337891578674,0.75809121131897,0.765579283237457,16.9089260101318,1.0,0.0,8.3441276550293,0.0,0.0675251036882401,0.0,17.3286457061768,0.0,4.62404251098633,0.136082768440247,0.857429087162018,23.5455856323242,11.1401453018188,0.0,0.0,2.14216327667236,10.6733617782593,23.1587371826172,1.42868208885193,,18.9928302764893,6.14849710464478,0.27905410528183,1.0,5.12524175643921,-0.258491635322571,0.199997544288635,11.484375,519.030029296875,74.0,-0.0879223123192787,846.215026855469,0.250395506620407,5.36507940292358,4.04780149459839,1.0,0.255252510309219,968.264526367188,2.76543211936951,3.36411070823669,0.00060497474623844,0.0,1294.69812011719,0.0,2.09264492988586,0.5,3.14734530448914,0.0410666055977345,7.0,1.81439781188965,0.0,1.38631558418274,8.0,2.83498930931091,1.01626551151276,0.0,3.97108125686646,0.0,0.151374712586403,0.0,362.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.330230087041855,0.0,86.0,0.0294627826660872,11.0,1.0,0.0580769516527653,0.343271672725677,0.622008442878723,0.418364018201828,12.3234071731567,3.0,0.0,5.20286798477173,0.0,0.058547168970108,0.0,12.6604595184326,0.5,2.94723916053772,0.0833333358168602,0.357420712709427,17.7670211791992,6.89817905426025,0.0,1.0,1.35615253448486,6.97469139099121,12.9925518035889,0.885225236415863,0.0,7.77074480056763,4.36928701400757,0.358482718467712,2.0,3.55187177658081,-0.242228090763092,0.0846905708312988,6.69421482086182,199.029998779297,52.0,-0.0559304244816303,427.274810791016,0.0907282754778862,2.55999994277954,2.93724489212036,0.0,0.192386731505394,490.998901367188,1.24099719524384,2.07214522361755,0.0349875167012215,0.0,658.041564941406,0.0,1.23621129989624,0.447213590145111,1.65096366405487,0.0138888889923692,3.0,1.29197371006012,0.0,0.668470025062561,6.0,1.95425176620483,0.0,0.0,2.23966002464294,0.117851130664349,0.234708055853844,0.0,108.0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.102062076330185,0.0,45.0,0.0,5.0,,0.0320750139653683,0.218217894434929,0.288675129413605,0.188982233405113,14.7127532958984,1.0,,4.5206446647644,0.0,0.0363696478307247,0.0,8.95173740386963,0.0,2.4776303768158,0.0,0.145478591322899,11.9034748077393,3.04182171821594,,0.0,0.985086858272552,5.11288404464722,8.90347480773926,0.560145676136017,,2.95173740386963,2.74318218231201,0.0253398139029741,,1.89384686946869,-0.00822960771620274,-0.0041178073734045,5.14285707473755,102.01000213623,30.0,-0.000310150673612952,338.915740966797,0.0,2.34375,1.30671286582947,,0.188982233405113,351.276214599609,1.5,0.901047587394714,-1.23409672596608e-05,0.0,386.591156005859,,0.20412415266037,0.0,0.0,0.0,5.0,0.40824830532074,0.0,0.0,6.0,0.433012694120407,0.0,0.0,0.40824830532074,0.0,0.102062076330185,0.0,42.0
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.308222562074661,220.399993896484,434.0,0.246399641036987,21.0,0.0,0.284187465906143,1.25884675979614,1.21886551380157,2.01977753639221,41.2631645202637,0.0,0.0,13.4667634963989,0.0,0.277662605047226,0.0,33.7341079711914,0.0,9.38737010955811,0.117851130664349,1.70295691490173,43.2590675354004,5.34212827682495,0.0,4.0,5.88221168518066,14.3720331192017,36.5402870178223,4.74275922775269,0.0,36.0811233520508,8.48093032836914,0.400347799062729,0.0,6.18097400665283,-0.288302630186081,0.0832501947879791,16.3718814849854,1469.10998535156,96.0,0.00632217526435852,1633.17199707031,1.42625081539154,8.44444465637207,4.98884916305542,0.0,0.57284140586853,1805.58056640625,5.731529712677,2.96899318695068,0.0171732269227505,0.0,2270.97607421875,0.0,1.96641004085541,0.0,2.12515473365784,0.0240562614053488,0.0,2.04248833656311,6.0,1.34123980998993,0.0,2.99949240684509,0.0,1.0,2.52201461791992,0.235702261328697,0.367851138114929,4.0,1053.0
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InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.222222223877907,20.2299995422363,76.0,0.0,13.0,,0.020833333954215,0.854016959667206,0.952529728412628,1.26715743541718,33.9127311706543,4.0,,7.00359439849854,0.0,0.0801852867007256,0.0,16.1873035430908,0.0,3.57914757728577,0.272165536880493,1.17672204971313,26.3746089935303,5.11154460906982,,0.0,1.77611458301544,7.72361469268799,31.2385787963867,1.35156226158142,,36.3255653381348,4.39026069641113,0.150273352861404,,3.34344482421875,-0.0175785459578037,-0.0557856149971485,8.10000038146973,79.0400009155273,48.0,-0.0263081453740597,646.325500488281,0.0211288556456566,2.93877553939819,2.35571956634521,,0.572210788726807,719.2841796875,1.75,1.30466866493225,0.000335392367560416,0.0,932.21142578125,,0.69780433177948,0.0,3.53277564048767,0.0731925070285797,2.0,2.00613451004028,0.0,0.111111111938953,6.0,2.69851565361023,0.0,0.0,3.27736973762512,0.0,0.0555555559694767,0.0,110.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,26.2999992370605,23.0,0.0416666679084301,1.0,0.0,0.0,0.0833333358168602,0.288675129413605,0.0,6.54893827438354,0.0,1.0,2.73071002960205,0.0,0.0,0.0,5.99627590179443,0.0,1.55047678947449,0.0,0.0,5.43865299224854,1.41421353816986,0.0,2.0,0.569235920906067,3.69867062568665,1.33209192752838,0.0833333358168602,0.0,0.0,2.03607535362244,0.279180258512497,1.0,1.39384686946869,-0.147235631942749,0.0507485680282116,3.20000004768372,61.0200004577637,22.0,-0.0431030578911304,102.42520904541,0.0,1.0,0.40824830532074,0.0,0.0589255653321743,106.721130371094,0.444444447755814,0.0,0.0,0.0,77.1804733276367,0.0,0.0,0.5,0.0,0.0,0.0,0.40824830532074,1.0,0.0,0.0,0.0,0.0,1.0,0.0,0.20412415266037,0.0,0.0,16.0
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.667927622795105,,186.0,0.0416666679084301,24.0,0.0,0.160207107663155,1.39522325992584,1.07690334320068,1.92890560626984,16.079963684082,2.0,0.0,8.74855899810791,0.0,0.256880134344101,0.0,17.8309268951416,0.0,5.45923089981079,0.358304977416992,2.49486064910889,26.7170867919922,10.8201303482056,0.0,1.0,3.4849259853363,10.4138488769531,25.8280372619629,2.60773539543152,0.0,18.1909141540527,6.79400014877319,0.128570348024368,0.0,6.01870203018188,-0.0837952494621277,0.0525456219911575,10.1730108261108,814.030029296875,84.0,-0.041881013661623,1085.28540039062,0.696501433849335,3.78559994697571,5.01561307907104,0.0,0.632979512214661,1308.25805664062,1.6457142829895,4.33038425445557,0.0148289557546377,0.0,1919.77612304688,0.0,3.0003650188446,0.0,7.24288654327393,0.1385707706213,4.0,2.82085967063904,2.0,2.17685413360596,5.0,4.25422382354736,2.14426136016846,1.0,6.35921239852905,0.078567422926426,0.361111104488373,3.0,330.0
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.84148120880127,77.5400009155273,318.0,0.0279508493840694,32.0,2.0,0.14139948785305,1.94040560722351,2.02133393287659,2.21842908859253,21.6289024353027,5.0,0.0,10.6228189468384,0.16666667163372,0.20923838019371,0.0,22.6889133453369,0.0,5.94035816192627,0.836019217967987,2.43403148651123,35.1005973815918,11.6942844390869,0.0,0.0,3.40149879455566,13.6209554672241,35.7095947265625,2.14695405960083,0.0,23.8272018432617,8.91777420043945,0.263081818819046,0.0,7.64322423934937,-0.12129382789135,-0.0056201908737421,13.9591836929321,814.049987792969,106.0,0.0194474253803492,1257.82116699219,0.46329864859581,5.080078125,5.76789236068726,1.0,1.14233660697937,1511.96179199219,2.49215793609619,4.83702182769775,-0.00104729842860252,0.0,2244.71923828125,0.0,3.29300928115845,0.0,4.84204006195068,0.284488052129745,5.0,4.78787231445312,2.0,2.22371411323547,7.0,6.47844696044922,3.40380263328552,0.0,8.81505870819092,0.0680413842201233,0.451723903417587,0.0,683.0
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,1.11664521694183,94.8300018310547,496.0,0.0721687823534012,59.0,3.0,0.33823236823082,5.72290229797363,3.17036509513855,9.73078632354736,29.8723449707031,0.0,2.0,15.4422302246094,0.321975260972977,0.772049725055695,0.0,30.6604595184326,0.0,9.66062450408936,1.78144609928131,13.3864507675171,51.3209190368652,20.1967220306396,0.0,6.0,8.25270652770996,18.9054126739502,64.8661346435547,6.91933345794678,0.0,60.4200325012207,12.3200855255127,0.522666752338409,0.0,11.5402040481567,-0.116196513175964,-0.193211480975151,19.3222351074219,2599.05004882812,154.0,0.0700110420584679,2335.2333984375,2.76368594169617,6.25,9.71610736846924,0.0,2.16621994972229,2967.90405273438,2.48601984977722,7.8193325996399,0.0207771603018045,0.0,4843.1376953125,0.0,5.81146240234375,0.0,6.86643552780151,1.0276038646698,0.0,8.85081577301025,3.0,4.43084764480591,5.0,15.5307750701904,3.99719643592834,6.0,23.1628379821777,0.0721687823534012,0.42502373456955,4.0,1425.0
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.544827580451965,118.680000305176,318.0,0.102062076330185,29.0,1.0,0.148484319448471,1.38852727413177,1.3717850446701,1.71969139575958,28.5311241149902,2.0,2.0,10.424334526062,0.0,0.181132480502129,0.400000005960464,26.6095199584961,0.0,6.33429670333862,0.414266437292099,1.83527803421021,40.8041305541992,11.3806419372559,0.0,1.0,3.86295175552368,13.4054126739502,41.4958534240723,2.70886492729187,0.0,32.5471611022949,8.49438858032227,0.281095534563065,0.0,7.10202932357788,-0.155013367533684,0.0737217962741852,13.9591836929321,499.070007324219,102.0,-0.0291728228330612,1356.65380859375,0.591856837272644,5.78000020980835,5.88682413101196,0.0,0.658393144607544,1621.06530761719,2.88000011444092,4.59363174438477,-0.0663832873106003,0.0,2288.08251953125,1.0,3.30791139602661,0.0,6.07259321212769,0.107262946665287,4.0,3.28471231460571,0.0,2.19343996047974,7.0,4.77707195281982,0.0,1.0,6.46119165420532,0.117851130664349,0.274971663951874,0.0,701.0
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.580272614955902,112.309997558594,454.0,0.102062076330185,38.0,0.0,0.182595908641815,1.58810973167419,1.43883216381073,2.07134246826172,33.89111328125,2.0,2.0,13.530873298645,0.0,0.181140303611755,1.06365919113159,33.4401702880859,0.0,8.37937355041504,0.441638320684433,2.33332943916321,49.4412994384766,16.6691360473633,1.0,5.0,4.9187331199646,16.5182971954346,50.8839721679688,3.48682379722595,0.0,43.5204277038574,10.5790491104126,0.477977275848389,1.0,9.07678031921387,-0.262556284666061,-0.0298000331968069,17.4156379699707,1212.07995605469,130.0,0.108117580413818,1802.4521484375,0.84205812215805,7.70914125442505,7.6777491569519,0.0,0.720680296421051,2171.34350585938,3.75887584686279,6.41850185394287,-0.129957720637321,0.142857149243355,3101.12280273438,1.0,4.60254621505737,0.181818187236786,6.07259321212769,0.11977531015873,4.0,3.68395328521729,4.0,3.43117141723633,7.0,5.64471054077148,0.0,1.0,8.19163990020752,0.117851130664349,0.377033710479736,0.0,1290.0
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,63.3199996948242,19.0,0.0,2.0,1.0,0.0,0.0372678004205227,0.40824830532074,0.0,6.90892601013184,0.0,1.0,2.63991904258728,0.0,0.0,0.0,4.8303689956665,0.0,1.18953263759613,0.0,0.0,5.60483837127686,1.0,0.0,1.0,0.174620419740677,4.28445720672607,3.10693192481995,0.0,0.0,0.0,1.80209517478943,0.25019508600235,0.0,0.81649661064148,-0.089219331741333,-0.0849447548389435,5.0,61.0299987792969,16.0,0.049066536128521,96.9404983520508,0.0,2.25,0.0,0.0,0.0645497217774391,84.3220977783203,4.0,0.0,0.0,0.0,72.0672760009766,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.318447262048721,63.6399993896484,75.0,0.0288675129413605,12.0,0.0,0.0706449747085571,0.681834280490875,0.897568464279175,0.65086829662323,12.6289024353027,2.0,2.0,5.73548746109009,0.0,0.0652283281087875,0.81649661064148,12.1040439605713,0.0,2.7536633014679,0.350732952356339,0.472391486167908,16.9895553588867,1.41421353816986,0.0,0.0,1.38297247886658,7.72361469268799,14.62965965271,0.65975022315979,0.0,9.60148525238037,4.32162237167358,0.240893259644508,0.0,3.38456106185913,-0.136895745992661,-0.0305178519338369,8.10000038146973,234.050003051758,48.0,0.0779091194272041,393.573913574219,0.0105409258976579,2.93877553939819,2.34356737136841,0.0,0.306806236505508,440.985931396484,1.55017304420471,1.16404354572296,-0.0146015724167228,0.5,589.127807617188,1.0,0.566452920436859,0.0,0.5,0.0884900167584419,1.0,2.12537145614624,1.0,0.111111111938953,0.0,2.80400538444519,2.14913988113403,0.0,2.82290863990784,0.096225045621395,0.248005643486977,0.0,112.0
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,10.5035638809204,0.0,218.0,0.937809228897095,70.0,0.0,3.85983943939209,21.6349868774414,4.779700756073,46.4662895202637,105.840286254883,0.0,0.0,17.550178527832,0.716506361961365,12.4850835800171,0.0,46.4691123962402,0.0,9.85243892669678,5.76606512069702,95.3409118652344,125.025894165039,0.0,0.0,0.0,15.9948968887329,16.0773506164551,277.422973632812,14.6378126144409,11.0,257.476348876953,11.7900638580322,0.537679433822632,0.0,13.9834394454956,0.0640422403812408,-0.113140396773815,13.4399995803833,256.109985351562,164.0,-0.516125321388245,3737.89013671875,7.06581735610962,2.22222232818604,12.7873115539551,0.0,5.49936676025391,5521.00732421875,0.473372787237167,11.3360023498535,0.098790593445301,0.0,10761.94140625,0.0,8.92353630065918,0.0,0.0,7.32742929458618,0.0,17.9416656494141,0.0,6.01158380508423,0.0,37.7298583984375,0.0,2.0,74.986930847168,0.875347077846527,3.41489005088806,1.0,612.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,32.6699981689453,19.0,0.0,2.0,0.0,0.0,0.0816496610641479,0.40824830532074,0.0,6.49444532394409,0.0,1.0,3.30267548561096,0.0,0.0,1.0,5.24582433700562,0.0,1.27700138092041,0.0,0.0,4.88583660125732,0.0,1.0,0.0,0.163299322128296,4.28445720672607,2.66418385505676,0.0,0.0,0.0,1.80209517478943,0.0653609186410904,0.0,0.81649661064148,-0.041026946157217,0.0393256060779095,5.0,80.0299987792969,16.0,-0.0309791192412376,103.42862701416,0.0,2.25,0.0,1.0,0.200000002980232,89.8000946044922,4.0,0.0,0.0,0.0,79.2500381469727,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.0
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,36.5999984741211,62.0,0.0,18.0,0.0,0.0,2.19077062606812,1.46225047111511,3.13577365875244,18.504846572876,0.0,1.0,8.42104530334473,0.096225045621395,0.0,0.0,19.4545764923096,0.0,3.85773015022278,1.28867518901825,1.7806499004364,27.213399887085,0.0,3.0,0.0,2.34598922729492,9.23205089569092,21.9867744445801,1.61077451705933,0.0,12.0,4.83012723922729,0.330312192440033,0.0,3.73205089569092,-0.364858984947205,0.480397492647171,11.0,674.049987792969,50.0,-0.39861935377121,448.139801025391,0.0,3.59999990463257,2.0,0.0,1.12487936019897,479.096496582031,1.9753086566925,0.0,0.117924742400646,1.5,650.635986328125,0.0,0.0,0.0,0.0,0.508888065814972,0.0,4.44337558746338,0.0,0.0,0.0,5.73205089569092,0.0,0.0,3.65470051765442,0.0,0.0,0.0,142.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.243120849132538,17.0699996948242,143.0,0.0589255653321743,14.0,0.0,0.0558150969445705,0.543313920497894,1.04433107376099,0.594139099121094,15.9343976974487,0.0,1.0,7.68904685974121,0.0,0.0539997443556786,1.59054148197174,15.3815498352051,0.0,3.95189094543457,0.20412415266037,0.425063639879227,20.2950038909912,1.31037068367004,1.0,1.0,1.61036562919617,9.8449354171753,17.2950038909912,1.02552545070648,0.0,16.5437164306641,5.57005214691162,0.41605669260025,0.0,3.68898367881775,-0.17573007941246,-0.0160318668931723,11.0769233703613,573.070007324219,60.0,-0.118189662694931,606.211242675781,0.0981440246105194,5.02422142028809,2.84900808334351,2.0,0.425910323858261,666.310424804688,3.32409977912903,1.74382984638214,0.0720535889267921,0.0,847.530395507812,0.0,1.07013893127441,0.0,2.38110160827637,0.0382757559418678,0.0,1.72744655609131,1.0,0.634585499763489,0.0,2.33629703521729,1.21644043922424,1.0,2.44317555427551,0.117851130664349,0.151374712586403,2.0,262.0
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,1.22368335723877,104.139999389648,1757.0,0.0721687823534012,85.0,2.0,0.366010159254074,6.50152826309204,3.996497631073,10.8333721160889,64.4323120117188,2.0,3.0,27.2856616973877,0.321975260972977,0.80411422252655,0.0,54.7266731262207,0.0,17.0294246673584,1.86477935314178,14.6406936645508,81.3277893066406,31.6506214141846,1.0,13.0,11.668119430542,31.7000961303711,97.0793228149414,9.41854858398438,2.0,96.721534729004,19.643497467041,0.882859885692596,1.0,17.206615447998,-0.334104150533676,-0.211837515234947,35.3107643127441,6757.08984375,240.0,0.226067692041397,3620.32958984375,3.38395380973816,14.6319446563721,14.3236303329468,0.0,2.52933573722839,4396.54541015625,6.95155715942383,11.5602998733521,-0.0621835589408875,0.0,6668.5380859375,0.0,8.4569091796875,1.09162104129791,8.10690975189209,1.06487166881561,4.0,10.575098991394,7.0,6.21558332443237,10.0,17.9087390899658,4.04143524169922,9.0,26.2441005706787,0.0721687823534012,0.508357048034668,4.0,8301.0
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.200526431202888,47.5800018310547,132.0,0.0,25.0,0.0,0.015625,1.95765221118927,1.04196584224701,2.62753510475159,45.5709915161133,6.0,0.0,9.4300012588501,0.0,0.0864933356642723,0.0,22.1393203735352,0.0,4.71500062942505,0.536491930484772,3.17249298095703,35.9462699890137,5.24148273468018,0.0,0.0,3.1923041343689,10.8783149719238,64.5110931396484,1.89992594718933,4.0,65.2825164794922,5.58067274093628,0.327585756778717,0.0,5.30288314819336,-0.0217668302357197,-0.0224696286022663,12.0714282989502,14.0600004196167,68.0,-0.168950691819191,1059.82678222656,0.11242251843214,4.67999982833862,4.02093982696533,0.0,0.691946685314178,1238.884765625,2.02040815353394,2.23224329948425,0.0194336883723736,0.0,1739.90417480469,0.0,1.30823826789856,0.0,9.1254653930664,0.302450954914093,0.0,3.33378648757935,0.0,0.438459068536758,4.0,5.4429349899292,0.0,0.0,7.34114503860474,0.0,0.0370370373129845,0.0,272.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,73.129997253418,92.0,0.0,10.0,2.0,0.0,0.319594204425812,1.0206207036972,0.436083346605301,14.0433835983276,0.0,1.0,6.76601696014404,0.0,0.0,1.0,11.910008430481,0.0,3.50262451171875,0.0,0.312823891639709,14.5465745925903,2.30940103530884,1.0,2.0,1.0654159784317,8.85337162017822,12.4358568191528,0.751200199127197,0.0,13.7676706314087,4.533371925354,0.231049239635468,0.0,2.18682599067688,-0.0617987066507339,-0.0687946006655693,11.0,466.049987792969,44.0,0.0711429193615913,407.586578369141,0.0,5.625,1.76289176940918,1.0,0.465148359537125,416.618988037109,6.40000009536743,1.05156683921814,-0.0753641799092293,0.0,466.690612792969,0.0,0.38490018248558,0.0,0.25,0.0,0.0,0.9112309217453,4.0,0.0,0.0,1.44181478023529,1.78885436058044,2.0,1.50505578517914,0.0,0.0,2.0,172.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.563661098480225,34.1399993896484,164.0,0.0625,25.0,0.0,0.148308381438255,1.08164691925049,1.04994332790375,1.71307837963104,16.9089260101318,4.0,2.0,8.06467533111572,0.0,0.219811335206032,0.0,18.2731170654297,0.0,4.95056247711182,0.348110347986221,2.01303863525391,26.7710227966309,15.7143325805664,0.0,3.0,3.05057907104492,10.4138488769531,26.8269233703613,2.39064002037048,0.0,23.4911079406738,6.75483989715576,0.0636431500315666,0.0,5.88070917129517,-0.00506223505362868,-0.0196422412991524,10.1730108261108,574.030029296875,84.0,-0.00350326765328646,967.853759765625,0.612310349941254,3.78559994697571,5.32672452926636,0.0,0.440610438585281,1185.08459472656,1.55555558204651,4.28990125656128,-0.00234738457947969,0.0,1754.79528808594,1.0,3.15757918357849,0.0,6.08364343643188,0.0984654203057289,2.0,2.71277952194214,0.0,2.24770522117615,5.0,4.74967050552368,0.0,3.0,6.65723514556885,0.096225045621395,0.315235257148743,1.0,317.0
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,85.4899978637695,129.0,0.0,13.0,2.0,0.0,0.225358620285988,0.402368932962418,0.225064158439636,23.1161251068115,0.0,1.0,7.1066370010376,0.0,0.0,1.41421353816986,15.1941165924072,0.0,3.80386161804199,0.117851130664349,0.178404599428177,16.9689559936523,1.63299322128296,1.0,4.0,1.14799833297729,9.39734077453613,18.7361164093018,0.580456912517548,1.0,17.660062789917,4.07651567459106,0.361013442277908,0.0,3.00160050392151,-0.197442963719368,0.0642147287726402,12.0,309.070007324219,46.0,3.78514705516864e-05,456.827606201172,0.0498786605894566,7.63888883590698,2.02360343933105,2.0,0.115432038903236,463.085052490234,5.32544374465942,1.17846834659576,-0.174739584326744,0.0,498.934692382812,0.0,0.392258912324905,0.0,0.0,0.0141421351581812,0.0,1.06903564929962,4.0,0.201184466481209,0.0,1.44280898571014,0.0,0.0,1.40829122066498,0.0,0.0,0.0,226.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,53.310001373291,31.0,0.0,3.0,1.0,0.0,0.0322748608887196,0.40824830532074,0.0322748608887196,7.90892601013184,0.0,0.0,3.56256866455078,0.0,0.0,0.0,6.16246128082275,0.0,1.67351281642914,0.0,0.0,7.21349287033081,0.5,0.0,1.0,0.281056076288223,4.99156379699707,3.49827718734741,0.136718511581421,0.0,2.49827718734741,2.18252205848694,0.251423269510269,1.0,0.866025388240814,-0.215733915567398,0.121631443500519,6.0,114.029998779297,20.0,-0.0234279092401266,139.028106689453,0.0,3.20000004768372,0.577350258827209,0.0,0.0456435456871986,124.140464782715,5.33333349227905,0.0,-0.00818125810474157,0.0,112.48445892334,0.0,0.0,0.5,0.0,0.0,0.0,0.288675129413605,2.0,0.0,0.0,0.288675129413605,0.333333343267441,0.0,0.0,0.0,0.0,0.0,32.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,12.5299997329712,25.0,0.0,2.0,0.0,0.0,0.117851130664349,0.20412415266037,0.0,5.77446889877319,0.0,0.0,3.3998122215271,0.0,0.0,0.0,5.66418409347534,0.0,2.04798078536987,0.0,0.0,3.33209204673767,2.0,0.0,2.0,0.6910440325737,3.69867062568665,2.33209204673767,0.235702261328697,0.0,0.0,1.85162401199341,0.174689188599586,1.0,0.98559856414795,-0.0814744234085083,-0.00539234094321728,3.20000004768372,149.009994506836,22.0,-0.000477831112220883,135.374816894531,0.0,1.0,0.40824830532074,0.0,0.117851130664349,138.872116088867,0.639999985694885,0.0,0.0,0.0,82.7509536743164,0.0,0.0,0.0,0.0,0.0,0.0,0.20412415266037,2.0,0.0,0.0,0.0,0.5,2.0,0.0,0.0,0.0,1.0,17.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.378629595041275,59.9199981689453,506.0,0.144337564706802,37.0,0.0,0.124648496508598,1.75221383571625,1.54731369018555,2.43548846244812,43.4688911437988,3.0,1.0,15.6464872360229,0.0,0.174257785081863,0.0,33.2286758422852,0.333333343267441,9.4183282852173,0.393634557723999,2.45727324485779,48.5159873962402,17.9404563903809,0.0,6.0,5.28177499771118,17.8111896514893,55.266788482666,3.83609008789062,2.0,53.2008895874023,10.6500368118286,0.715682983398438,2.0,9.04504299163818,-0.315330684185028,-0.169169694185257,19.7530860900879,1801.06994628906,128.0,0.275999039411545,1696.92907714844,0.592748403549194,9.27392292022705,7.21736097335815,1.0,0.902124762535095,1962.47912597656,5.04166650772095,5.20992040634155,-0.284305781126022,0.0,2656.654296875,0.0,3.62571668624878,0.365148365497589,8.46354866027832,0.148626267910004,3.0,3.80492401123047,2.0,2.42630624771118,1.0,5.63974189758301,1.52181828022003,12.0,7.31143283843994,0.144337564706802,0.23814482986927,3.0,1567.0
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.117851130664349,61.689998626709,100.0,0.0,11.0,1.0,0.0277777779847383,0.249988168478012,0.40824830532074,0.221938207745552,12.2689142227173,2.0,1.0,5.11207675933838,0.0,0.0263114888221025,0.0,11.439302444458,0.0,2.70115494728088,0.0,0.187363892793655,13.3289251327515,5.65685415267944,0.0,0.0,1.1018134355545,7.39734125137329,12.9931087493896,0.596823811531067,0.0,7.66073846817017,3.70324802398682,0.0554909333586693,0.0,3.12102699279785,0.01047417614609,-0.0189683251082897,8.10000038146973,166.039993286133,44.0,-0.00091782386880368,401.396759033203,0.0293697491288185,4.0,2.04798078536987,1.0,0.157868936657906,435.878631591797,2.28571438789368,1.47140455245972,-0.0146265085786581,0.0,523.676513671875,0.0,0.902368903160095,0.0,0.333333343267441,0.0,4.0,0.98559856414795,0.0,0.402368932962418,6.0,1.1148077249527,0.0,0.0,1.04044008255005,0.0,0.0833333358168602,0.0,125.0
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InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.310875236988068,52.0400009155273,108.0,0.0,18.0,0.0,0.0481125228106976,0.681285560131073,0.743570029735565,0.897791862487793,12.7199764251709,2.0,0.0,6.61880207061768,0.0,0.0796118155121803,0.0,13.3323707580566,0.0,3.81538414955139,0.248005643486977,1.00145995616913,18.6647415161133,11.106315612793,0.0,0.0,1.98952960968018,8.55204200744629,18.9971122741699,1.35858237743378,0.0,12.9971113204956,5.14408445358276,0.030766174197197,0.0,4.40559387207031,-0.00985705945640802,-0.00288031622767448,8.59171581268311,397.019989013672,62.0,0.00240391958504915,763.947143554688,0.200391709804535,3.3950617313385,3.62037038803101,0.0,0.311004221439362,884.426574707031,1.5625,2.80134654045105,-0.012502770870924,0.0,1210.79284667969,0.0,1.53337299823761,0.0,3.96540641784668,0.0689458549022675,6.0,1.94548285007477,0.0,1.00923633575439,8.0,3.09814167022705,0.0,0.0,4.32624292373657,0.0,0.136082768440247,0.0,176.0
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InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.422605067491531,116.419998168945,634.0,0.0,47.0,3.0,0.0709505453705788,1.79032766819,2.27563285827637,2.40507578849792,40.719554901123,6.0,2.0,15.6805086135864,0.0,0.132178902626038,0.0,34.6087532043457,0.0,8.94531059265137,0.625762522220612,3.11953163146973,52.4932632446289,17.8811626434326,0.0,2.0,4.77017259597778,20.4219207763672,59.1099891662598,3.36330151557922,1.0,62.662036895752,12.4878435134888,0.726965606212616,1.0,9.9665355682373,-0.352679580450058,0.0549180395901203,22.6800003051758,1548.07995605469,146.0,-0.0242920722812414,1849.86596679688,0.686477243900299,9.87128162384033,8.4501428604126,1.0,0.962798416614532,2181.7900390625,5.38903045654297,6.88363075256348,-0.11285687237978,0.0,3080.41528320312,0.0,4.27321147918701,0.957248628139496,16.7636432647705,0.151590794324875,6.0,4.99356889724731,1.0,2.85468578338623,8.0,7.97306680679321,2.30004644393921,4.0,12.3901224136353,0.0,0.202978551387787,2.0,2061.0
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,73.129997253418,72.0,0.0,8.0,2.0,0.0,0.254854738712311,0.577350258827209,0.236957997083664,12.0433835983276,0.0,1.0,5.18866634368896,0.0,0.0,1.0,9.91000843048096,0.0,2.53693866729736,0.0,0.138024941086769,11.0482978820801,2.0,1.0,2.0,0.825106739997864,7.27602100372314,10.6565818786621,0.396067321300507,,7.93730115890503,3.26254224777222,0.253093600273132,0.0,2.19858479499817,-0.0632299184799194,-0.078432209789753,9.0,252.050003051758,34.0,0.0158358979970217,274.317718505859,0.0,4.83950614929199,1.02022004127502,1.0,0.270520806312561,274.027954101562,4.5,0.569035589694977,0.00314717483706772,0.0,291.339630126953,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.910683631896973,2.0,0.0,0.0,0.902368903160095,0.333333343267441,1.0,0.922589004039764,0.0,0.0,1.0,100.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.715386986732483,64.9000015258789,197.0,0.0279508493840694,27.0,0.0,0.107306219637394,1.09627652168274,1.29174244403839,1.42181015014648,17.7999401092529,3.0,0.0,9.07369136810303,0.0,0.158119574189186,0.877205312252045,19.6618518829346,0.0,5.02280521392822,0.393802672624588,1.67777323722839,29.9080028533936,6.98857831954956,1.0,0.0,2.75342798233032,11.2840929031372,29.8803844451904,1.88050019741058,0.0,22.0494575500488,7.31932067871094,0.300049245357513,0.0,6.49783277511597,-0.193178653717041,-0.0100867655128241,11.1111106872559,601.049987792969,90.0,0.0310797151178122,1084.53771972656,0.419887095689774,4.03292179107666,5.37681531906128,0.0,0.544305682182312,1310.79309082031,1.76454293727875,4.59739637374878,0.032345786690712,0.0,1947.7099609375,0.0,3.23006272315979,0.0,6.63197565078735,0.104772321879864,3.0,3.26379370689392,1.0,2.27184391021729,7.0,5.12007713317871,3.57098054885864,0.0,7.59804582595825,0.078567422926426,0.381648242473602,0.0,390.0
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InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.163663417100906,0.40824830532074,0.0,12.7127532958984,0.0,0.0,3.62545728683472,0.0,0.0,0.0,5.95173740386963,0.0,1.61742353439331,0.0,0.0,7.90347480773926,1.0,0.0,0.0,0.375792592763901,4.28445720672607,3.95173740386963,0.0,1.0,0.0,1.80209517478943,0.025400809943676,0.0,0.81649661064148,-0.0081307040527463,-0.00440725963562727,5.0,61.0099983215332,16.0,-0.000162440846906975,209.404479980469,0.0,2.25,0.0,0.0,0.231455028057098,185.763259887695,4.0,0.0,0.0,0.0,159.014999389648,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,2.0,0.0,1.41421353816986,0.0,0.0,0.0,0.0,0.0,18.0
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.435857951641083,,181.0,0.159020692110062,16.0,0.0,0.159856364130974,0.765248000621796,1.12200844287872,1.03887152671814,23.5311241149902,2.0,2.0,7.83586072921753,0.0,0.137766435742378,0.200000002980232,20.775426864624,0.0,4.8716835975647,0.25,0.891359627246857,30.74365234375,5.69378614425659,0.0,1.0,2.74217414855957,10.1293916702271,21.5993919372559,1.9956511259079,0.0,20.5513858795166,6.25553274154663,0.354995012283325,0.0,4.85859775543213,-0.179683208465576,-0.0371492840349674,10.5155553817749,302.070007324219,72.0,0.132507562637329,801.843811035156,0.307600766420364,4.24489784240723,3.76564860343933,0.0,0.413168996572495,928.041931152344,2.34319519996643,2.46063017845154,-0.112590871751308,0.0,1258.33752441406,1.0,1.74958980083466,0.666666686534882,2.52506470680237,0.0328403674066067,2.0,2.28916168212891,2.0,0.952015101909637,0.0,2.90863704681396,0.0,4.0,3.23302745819092,0.235702261328697,0.321975260972977,1.0,310.0
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InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.117851130664349,169.770004272461,267.0,0.0,33.0,6.0,0.0111803403124213,0.923900723457336,1.0,0.913540661334991,27.8067417144775,3.0,0.0,11.1092042922974,0.0,0.0149999996647239,3.57165241241455,25.485330581665,0.0,5.80719423294067,0.25,0.838237881660461,33.5606880187988,5.66964483261108,3.0,6.0,2.47279214859009,15.8280630111694,40.4749946594238,1.28122961521149,0.0,44.124927520752,7.71707439422607,0.991718888282776,0.0,6.96276092529297,-0.926437079906464,1.17777860164642,19.0476188659668,1101.11999511719,96.0,-1.50678479671478,1059.05322265625,0.247279226779938,9.90397834777832,5.47600698471069,0.0,0.469574272632599,1208.64697265625,5.0,3.37944531440735,1.42716073989868,0.75,1604.90612792969,0.0,2.75789952278137,0.0,1.5,0.0670820400118828,0.0,2.99156379699707,0.0,2.01971244812012,0.0,4.75431346893311,0.0,0.0,5.24791097640991,0.0,0.0680413842201233,0.0,900.0
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.302046418190002,74.0500030517578,391.0,0.0,26.0,1.0,0.0518340393900871,0.708948850631714,1.50754058361053,0.785671353340149,22.6289024353027,2.0,1.0,11.2913408279419,0.0,0.0709469616413116,0.0,22.6889133453369,0.0,6.13155937194824,0.117851130664349,0.817220211029053,31.04541015625,12.8350505828857,0.0,0.0,2.57810139656067,14.5351696014404,29.2115936279297,1.63689124584198,0.0,23.8792247772217,8.74923896789551,0.322217762470245,0.0,6.34143400192261,-0.109046876430511,-0.0912425741553307,16.3718814849854,916.049987792969,98.0,0.0260024257004261,1182.14709472656,0.234230920672417,7.85204076766968,4.92477178573608,2.0,0.548010885715485,1322.13305664062,5.37890625,4.02929449081421,0.0210224129259586,0.0,1709.84033203125,0.0,2.28259062767029,0.0,3.53414916992188,0.0152145158499479,4.0,2.44462609291077,2.0,1.55467653274536,11.0,3.30553245544434,2.53430151939392,0.0,4.32414865493774,0.0,0.151374712586403,0.0,951.0
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,32.6699981689453,319.0,0.0,14.0,0.0,0.0,0.157735019922256,0.288675129413605,0.111535504460335,17.4944458007812,0.0,1.0,11.080849647522,0.0,0.0,1.0,16.2458248138428,0.0,6.85312223434448,0.0,0.0788675099611282,16.0520210266113,0.0,1.0,11.0,2.97465872764587,12.0626316070557,14.9965543746948,1.8688896894455,0.0,12.6644620895386,5.48407554626465,0.0618683211505413,0.0,3.74740028381348,-0.0366798937320709,0.0339780114591122,16.0,1609.03002929688,60.0,-0.0256960652768612,732.109069824219,0.473252266645432,13.0666666030884,2.18436026573181,1.0,0.141421362757683,717.381164550781,13.0,1.41957592964172,-0.00233474373817444,0.0,705.705749511719,0.0,0.915403425693512,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.584787964820862,0.0,0.348461717367172,0.0,10.0,0.246399641036987,0.0,0.0,0.0,656.0
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InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.35532808303833,,217.0,0.0,35.0,2.0,0.0352668538689613,1.85788643360138,1.69714093208313,2.5028281211853,21.8723449707031,0.0,2.0,10.3512229919434,0.0,0.113163016736507,0.0,20.9925518035889,0.0,5.64225053787231,0.738833427429199,3.23729252815247,32.763298034668,3.63971734046936,0.0,0.0,3.51713538169861,13.6103658676147,39.9813804626465,2.30671811103821,0.0,39.9677352905273,8.05367279052734,0.534853518009186,1.0,7.05027866363525,-0.163181290030479,0.0398467965424061,14.4099721908569,783.049987792969,96.0,-0.401315569877625,1243.77893066406,0.430223941802979,5.17479181289673,5.84164619445801,0.0,0.7866490483284,1501.87438964844,2.28435444831848,4.27511739730835,0.380061894655228,0.0,2234.20458984375,0.0,2.70922517776489,0.737787961959839,16.5081443786621,0.244888201355934,0.0,4.52908420562744,3.0,1.80700981616974,2.0,7.65756464004517,8.84905338287354,1.0,11.6955518722534,0.0,0.0925925895571709,2.0,526.0
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.453905135393143,94.8300018310547,250.0,0.0,38.0,3.0,0.0614449754357338,1.24713397026062,1.54314255714417,1.77001464366913,22.8723449707031,7.0,2.0,9.54488849639893,0.0,0.116451077163219,0.0,22.6604595184326,0.0,5.48376941680908,0.656827688217163,2.27784895896912,35.3209190368652,14.0497217178345,0.0,0.0,3.12944197654724,13.7316865921021,44.0879402160645,2.24394965171814,0.0,43.3010635375977,8.53448677062988,0.436901986598969,0.0,7.78956651687622,-0.0839909091591835,0.00445620203390718,13.9591836929321,499.049987792969,106.0,-0.101228602230549,1242.82580566406,0.491572797298431,5.080078125,6.83024263381958,0.0,0.556400775909424,1529.08776855469,2.08601188659668,5.66599321365356,-0.2495988458395,0.0,2303.86108398438,0.0,3.65047097206116,0.0,17.2629127502441,0.135983243584633,5.0,4.3491005897522,0.0,2.53844237327576,10.0,7.69994640350342,0.0,0.0,12.7544097900391,0.0,0.16573129594326,0.0,592.0
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InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.176031038165092,53.310001373291,284.0,0.0,32.0,1.0,0.0598527938127518,1.21979415416718,1.50997591018677,1.64333522319794,29.6216793060303,3.0,0.0,11.2628583908081,0.0833333358168602,0.0614234358072281,0.0,24.1141986846924,0.0,6.21952772140503,0.380039840936661,1.78433132171631,35.7811508178711,13.2383785247803,0.0,0.0,3.13607048988342,14.5875759124756,38.0622100830078,2.10910487174988,1.0,38.7749366760254,8.4764175415039,0.283767193555832,1.0,6.69366836547852,-0.234181568026543,0.137000605463982,16.3718814849854,709.039978027344,100.0,-0.0358856171369553,1367.17810058594,0.390917837619781,7.31985712051392,5.66093254089355,0.0,0.616885542869568,1596.19555664062,3.81440448760986,4.58608055114746,0.00192019098903984,0.0,2233.810546875,0.0,2.56053900718689,0.5,1.75078201293945,0.109708048403263,9.0,3.31168484687805,0.0,1.71453738212585,10.0,5.94178485870361,1.0433896780014,0.0,8.12590408325195,0.0,0.185395404696465,0.0,747.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,19.0,0.0,2.0,0.0,0.0,0.327326834201813,0.40824830532074,0.0,12.7127532958984,0.0,0.0,4.21124362945557,0.0,0.0,0.0,5.95173740386963,0.0,1.94332885742188,0.0,0.0,5.95173740386963,1.0,0.0,0.0,0.654653668403625,4.28445720672607,5.90347480773926,0.0,1.0,0.0,1.80209517478943,0.0280767232179642,0.0,0.81649661064148,-0.0164020527154207,0.00947097409516573,5.0,101.01000213623,16.0,-0.00710728205740452,202.214141845703,0.0,2.25,0.0,0.0,0.288675129413605,177.264175415039,4.0,0.0,0.0,0.0,156.362060546875,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,2.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,18.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,32.6699981689453,116.0,0.0,10.0,0.0,0.0,0.182246178388596,0.20412415266037,0.207735031843185,12.4944448471069,0.0,1.0,7.54531621932983,0.0,0.0,1.0,11.2458248138428,0.0,4.42924308776855,0.0,0.211535513401031,11.218207359314,0.0,1.0,6.0,1.65503239631653,8.52709770202637,11.3289251327515,0.874708950519562,,10.3289251327515,3.55873084068298,0.0583857148885727,0.0,2.509202003479,-0.0322742648422718,0.0289574041962624,11.0,674.030029296875,40.0,-0.0211941730231047,451.663146972656,0.111803397536278,8.10000038146973,1.53818440437317,1.0,0.100000001490116,442.697601318359,6.40000009536743,1.07014954090118,-0.00434306636452675,0.0,445.069641113281,0.0,0.564968049526215,0.0,0.0,0.0,0.0,0.492799282073975,4.0,0.144337564706802,0.0,0.594861328601837,0.0,4.0,0.55258584022522,0.0,0.0,0.0,188.0
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,49.689998626709,54.0,0.0,4.0,2.0,0.0,0.0,0.0,0.0,9.32340717315674,0.0,0.0,4.13110256195068,0.0,0.0,0.0,7.32836771011353,0.0,2.209805727005,0.0,0.0,6.32836771011353,0.0,0.0,4.0,0.471249312162399,5.5355339050293,5.54893827438354,0.231161519885063,0.0,3.66418385505676,2.06066012382507,0.371823161840439,1.0,1.20710682868958,-0.141223073005676,-0.195368334650993,7.0,214.029998779297,22.0,0.228310003876686,170.66926574707,0.0,6.0,0.676776707172394,0.0,0.0,154.852432250977,6.0,0.353553384542465,-0.0316665060818195,0.0,127.578620910645,0.0,0.176776692271233,0.666666686534882,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,56.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.142258897423744,52.8199996948242,115.0,0.0,11.0,,0.0277777779847383,0.259400397539139,0.901047587394714,0.290459334850311,12.9089260101318,2.0,,6.15104198455811,0.0,0.0248451996594667,,11.9965543746948,0.0,3.21579432487488,0.0,0.271665543317795,16.0482978820801,6.29469060897827,,0.0,1.14061212539673,8.26758480072021,12.3286466598511,0.71400249004364,,9.16246128082275,4.75544691085815,0.186470657587051,,2.94016623497009,-0.090660572052002,0.0124858040362597,9.09090900421143,290.029998779297,50.0,-0.00854060240089893,492.451721191406,0.0676819086074829,4.13265323638916,2.23148417472839,,0.249071195721626,529.390014648438,3.26530623435974,1.74555850028992,-0.0379810817539692,,645.596069335938,,0.788991153240204,0.0,0.965489387512207,0.0,4.0,1.05047678947449,1.0,0.532657027244568,6.0,1.38447082042694,1.14471423625946,0.0,1.6854807138443,0.0,0.0833333358168602,0.0,166.0
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0,85.4899978637695,133.0,0.0,15.0,2.0,0.0,0.634818494319916,1.11336660385132,0.538956046104431,24.1161251068115,0.0,1.0,8.14001655578613,0.0,0.0,1.41421353816986,16.1941165924072,0.0,4.10362243652344,0.232307806611061,0.381697088479996,22.7433204650879,1.5,1.0,1.0,1.31169557571411,10.430721282959,22.8540382385254,0.669717490673065,1.0,25.4611034393311,5.26460075378418,0.34562623500824,0.0,3.25796985626221,-0.202249526977539,0.104724012315273,13.0,420.070007324219,54.0,-0.127821713685989,560.079223632812,0.0835764557123184,6.45333337783813,2.34114027023315,2.0,0.577800571918488,586.116027832031,5.33333349227905,0.959681570529938,0.0498066768050194,0.0,685.151123046875,0.0,0.426346361637115,0.0,0.965489387512207,0.077012374997139,0.0,1.82679963111877,4.0,0.358304977416992,0.0,2.51716542243958,2.18224716186523,1.0,2.09006261825562,0.0,0.0,2.0,272.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.117851130664349,41.8199996948242,171.0,0.0,14.0,1.0,0.0277777779847383,0.300014048814774,0.81649661064148,0.388213247060776,14.9089260101318,2.0,0.0,7.81918334960938,0.0,0.0237628296017647,0.0,14.3286466598511,0.0,4.19209384918213,0.0,0.347315818071365,18.3803901672363,6.74402570724487,0.0,1.0,1.43862783908844,9.6817979812622,15.3286466598511,0.970399975776672,0.0,13.1624612808228,5.30497550964355,0.27417328953743,1.0,3.46798777580261,-0.143512085080147,0.00628252327442169,11.0769233703613,520.030029296875,58.0,-0.00526176439598203,611.956970214844,0.141670480370522,5.671875,2.83077645301819,1.0,0.242576986551285,656.833068847656,4.15224933624268,2.06282901763916,-0.0343243405222893,0.0,801.6083984375,0.0,1.10268676280975,0.142857149243355,0.965489387512207,0.0,4.0,1.07524120807648,3.0,0.840018510818481,6.0,1.62162148952484,1.61887037754059,0.0,1.81219387054443,0.0,0.0833333358168602,0.0,280.0
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.311449229717255,83.0599975585938,311.0,0.0,35.0,1.0,0.0767608880996704,2.53184008598328,2.48182725906372,3.68189668655396,38.2983703613281,3.0,3.0,13.1282472610474,0.16666667163372,0.2112747579813,0.0,33.8443412780762,0.0,7.93219137191772,0.854316294193268,4.62019157409668,48.0654106140137,11.9949750900269,1.0,3.0,4.99806213378906,15.7840929031372,52.3503837585449,3.93716096878052,1.0,52.4821090698242,9.83087253570557,0.429036676883698,0.0,7.39726877212524,-0.248921349644661,0.154204249382019,17.3553714752197,1180.06994628906,110.0,-0.082136370241642,1739.97216796875,0.906793415546417,6.62993574142456,5.84961462020874,0.0,1.49243760108948,2047.27709960938,3.85484838485718,4.41296148300171,0.0356410294771194,0.0,2948.66162109375,0.0,2.95849251747131,0.0,4.39421653747559,0.248749971389771,3.0,5.00266027450562,4.0,1.62857556343079,5.0,7.12658929824829,2.7623987197876,1.0,9.75466823577881,0.0,0.136082768440247,2.0,888.0
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,63.3199996948242,239.0,0.0,11.0,1.0,0.0,0.0456435456871986,0.40824830532074,0.0322748608887196,15.9089260101318,0.0,1.0,9.00387954711914,0.0,0.0,0.0,13.8303689956665,0.0,5.68953275680542,0.0,0.0228217728435993,14.6048383712769,2.20812511444092,0.0,10.0,2.34476637840271,10.6484184265137,11.8303689956665,1.48122346401215,0.0,10.8303689956665,5.01094913482666,0.221651524305344,0.0,2.88502788543701,-0.105205483734608,-0.000899653183296323,14.0,1114.03002929688,52.0,-0.00447875773534179,602.90673828125,0.336191564798355,11.0769233703613,1.86324608325958,0.0,0.0645497217774391,586.766906738281,13.0909090042114,1.19251394271851,-0.000235530198551714,0.0,566.572570800781,0.0,0.754846334457397,0.0,0.0,0.0,0.0,0.288675129413605,1.0,0.471256941556931,0.0,0.20412415266037,0.0,9.0,0.144337564706802,0.0,0.0,0.0,444.0
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.179206877946854,27.9599990844727,305.0,0.0,21.0,0.0,0.0598527938127518,0.732135653495789,0.90824830532074,0.641809463500977,18.079963684082,3.0,0.0,10.0377931594849,0.0,0.0391895808279514,0.365148365497589,19.1909141540527,0.0,5.49729824066162,0.16666667163372,0.560363829135895,24.3294811248779,9.12838077545166,1.0,0.0,2.40324068069458,12.0875759124756,22.6618518829346,1.42757225036621,0.0,16.1632976531982,7.10620880126953,0.148796811699867,0.0,5.54212856292725,-0.0540534742176533,-0.0284371599555016,13.4320983886719,817.030029296875,82.0,-0.00840331241488457,958.616821289062,0.195322379469872,6.80529308319092,4.09079313278198,2.0,0.447213590145111,1057.57214355469,4.30178308486938,3.1776864528656,-0.0181623548269272,0.0,1328.20788574219,0.0,1.94663918018341,0.0,0.793700516223907,0.0745356008410454,9.0,1.90646553039551,0.0,1.24664199352264,12.0,2.17398381233215,1.39247667789459,0.0,2.34318876266479,0.0,0.185395404696465,0.0,606.0
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InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.957115232944489,43.3699989318848,472.0,0.0721687823534012,48.0,0.0,0.327493518590927,5.0820951461792,2.71815133094788,8.40726089477539,26.3234062194824,0.0,2.0,15.2683506011963,0.235702261328697,0.699958086013794,0.0,28.3283672332764,0.0,9.74446964263916,1.08504247665405,11.3521718978882,45.7670211791992,20.5622844696045,0.0,8.0,8.10033226013184,17.1125202178955,50.3246421813965,6.73385620117188,0.0,41.9925537109375,11.4497766494751,0.390694141387939,1.0,10.0531797409058,-0.18057207763195,-0.00281045073643327,17.4156379699707,2697.03002929688,140.0,0.00770367262884974,2061.10766601562,2.88096141815186,6.02055168151855,8.49035167694092,0.0,2.00180125236511,2570.13842773438,2.64412069320679,6.93322563171387,-0.0109257949516177,0.0,4063.06591796875,0.0,5.38246870040894,0.447213590145111,5.91708946228027,0.758997678756714,0.0,6.69865083694458,3.0,4.33130502700806,2.0,11.0493059158325,4.98152256011963,9.0,15.3331117630005,0.0833333358168602,0.428855359554291,4.0,1250.0
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.536491930484772,18.4599990844727,280.0,0.0,31.0,0.0,0.0520833320915699,1.91560888290405,1.60947573184967,1.77332270145416,50.3999519348145,8.0,0.0,11.6614713668823,0.0,0.152568072080612,0.0,29.1353168487549,0.333333343267441,6.39368438720703,0.5,2.30344223976135,48.2706336975098,12.8930206298828,0.0,0.0,3.85741233825684,12.861442565918,65.4706115722656,2.19124722480774,4.0,42.8632583618164,8.36366748809814,0.523164927959442,2.0,7.18527793884277,-0.147959813475609,-0.22543115913868,13.0050001144409,270.059997558594,100.0,-0.067031167447567,1362.29150390625,0.555804252624512,4.83555555343628,5.54163694381714,0.0,0.890355944633484,1614.326171875,2.40000009536743,5.05364370346069,0.0605561919510365,0.0,2323.45483398438,0.0,3.56174755096436,0.0,9.51926708221436,0.242063492536545,4.0,3.86641621589661,0.0,2.5759220123291,0.0,4.97002696990967,0.0,12.0,8.09933853149414,0.0,0.16666667163372,0.0,571.0
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.453905135393143,60.1599998474121,250.0,0.0,38.0,0.0,0.0614449754357338,2.17456483840942,1.54314255714417,3.44091868400574,107.425109863281,7.0,2.0,12.7085199356079,0.0,0.17352993786335,0.0,33.1357192993164,0.0,7.06558513641357,0.656827688217163,4.74156284332275,56.2714385986328,14.0497217178345,0.0,0.0,4.4208607673645,13.7316865921021,76.1769180297852,3.58255457878113,0.0,118.756385803223,8.53448677062988,0.302769124507904,0.0,7.78956651687622,-0.0717527121305466,0.0102145653218031,13.9591836929321,442.049987792969,106.0,-0.0514332093298435,1727.15197753906,0.776680588722229,5.080078125,6.83024263381958,0.0,1.01051509380341,2103.46752929688,2.08601188659668,5.66599321365356,-0.180026113986969,0.0,3153.36572265625,0.0,3.65047097206116,0.0,17.2629127502441,0.262178868055344,5.0,4.3491005897522,0.0,2.53844237327576,10.0,7.69994640350342,0.0,0.0,12.7544097900391,0.0,0.16573129594326,0.0,592.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.16666667163372,84.8099975585938,54.0,0.0,7.0,1.0,0.0166666675359011,0.20674255490303,0.577350258827209,0.235394597053528,15.6221981048584,2.0,0.0,4.83798217773438,0.0,0.0298142395913601,0.0,10.666618347168,0.0,2.44545483589172,0.0,0.176258653402328,15.8048448562622,2.14913988113403,0.0,0.0,0.843632221221924,5.98312759399414,11.336124420166,0.508315861225128,0.0,7.77965068817139,3.37694931030273,0.217491880059242,0.0,2.19858479499817,-0.164597168564796,0.126476287841797,6.125,88.0400009155273,36.0,-0.108617559075356,377.447143554688,0.0,2.51999998092651,1.73736357688904,0.0,0.191899105906487,397.783996582031,1.79999995231628,0.971404492855072,0.037992499768734,0.0,466.390472412109,0.0,0.451184451580048,0.0,0.5,0.0,2.0,0.741581618785858,0.0,0.0,1.0,1.09341299533844,0.0,0.0,1.02022004127502,0.0,0.0833333358168602,0.0,61.0
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,0.200232788920403,155.410003662109,325.0,0.0,32.0,5.0,0.0261891391128302,1.07959830760956,1.32572078704834,1.29679822921753,34.2140007019043,0.0,1.0,11.0361700057983,0.0,0.0653670728206635,1.41421353816986,25.8545761108398,0.0,6.2334156036377,0.499979764223099,1.42665159702301,35.5663452148438,4.38449954986572,1.0,3.0,2.9263744354248,15.2840929031372,43.9893760681152,1.83934283256531,1.0,42.746940612793,7.93339157104492,0.822011291980743,1.0,6.81060647964478,-0.318532943725586,-0.120017521083355,18.0499992370605,916.109985351562,94.0,0.164539396762848,974.084228515625,0.243076831102371,8.44444465637207,5.07336950302124,2.0,0.53071403503418,1103.50927734375,4.4963264465332,3.54913663864136,-0.395425349473953,0.0,1464.90405273438,0.0,1.90129578113556,1.62648916244507,7.27411651611328,0.0991452634334564,0.0,3.65507459640503,4.0,1.19747889041901,0.0,5.42832183837891,0.0,4.0,7.41556262969971,0.0,0.0453609228134155,5.0,830.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,34.1399993896484,88.0,0.0,11.0,0.0,0.0,0.0,0.0,0.0,19.6216793060303,2.0,2.0,4.29499959945679,0.0,0.0,0.0,13.2248544692993,0.0,2.14638590812683,0.0,0.0,18.6744976043701,5.65685415267944,0.0,0.0,0.493239730596542,5.5355339050293,16.5642127990723,0.220622062683105,1.0,9.44629096984863,2.06066012382507,0.082793116569519,0.0,1.20710682868958,-0.00583294266834855,-0.0110231041908264,8.10000038146973,106.040000915527,46.0,-0.00359321758151054,247.237609863281,0.0,3.40828394889832,0.676776707172394,0.0,0.0,223.977874755859,2.28571438789368,0.353553384542465,-0.0235103368759155,0.0,185.55012512207,1.0,0.176776692271233,0.0,0.333333343267441,0.0,4.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,120.0
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0721687823534012,38.0499992370605,81.0,0.0,8.0,0.0,0.0320750139653683,0.19500832259655,0.20412415266037,0.219913199543953,9.7199764251709,1.0,0.0,5.17120838165283,0.0,0.0226804614067078,0.0,9.52617359161377,0.0,2.90646553039551,0.0,0.169289261102676,10.3323707580566,3.96540641784668,0.0,1.0,1.14901089668274,6.52709770202637,8.49855613708496,0.713712811470032,0.0,5.66474103927612,3.29271101951599,0.0308699980378151,0.0,2.42166829109192,-0.0130338985472918,-0.00318166660144925,7.11111116409302,289.019989013672,38.0,0.000596473691985011,424.942443847656,0.0453609228134155,3.92000007629395,1.88406312465668,0.0,0.117851130664349,444.616119384766,2.38016533851624,1.30929589271545,0.000170527986483648,0.0,500.734069824219,0.0,0.492799282073975,0.0,0.0,0.0,5.0,0.433012694120407,1.0,0.246399641036987,5.0,0.654647946357727,0.0,0.0,0.637136876583099,0.0,0.102062076330185,0.0,94.0
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,32.6699981689453,29.0,0.0,4.0,0.0,0.0,0.199156388640404,0.288675129413605,0.0577350258827209,7.49444532394409,0.0,1.0,4.00978231430054,0.0,0.0,1.0,6.24582433700562,0.0,1.85312235355377,0.0,0.0,6.05202198028564,0.0,1.0,1.0,0.597033798694611,4.99156379699707,4.8303689956665,0.0577350258827209,,1.33209192752838,1.92166829109192,0.061939962208271,0.0,1.39384686946869,-0.0365616530179977,0.0336116552352905,6.0,139.029998779297,20.0,-0.0252580642700195,155.774703979492,0.0,3.20000004768372,0.288675129413605,1.0,0.141421362757683,141.738693237305,3.0,0.0,-0.00276192044839263,0.0,131.109191894531,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,31.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.611966192722321,46.5299987792969,292.0,0.231455028057098,24.0,1.0,0.363080412149429,2.33361291885376,2.87827062606812,2.13516902923584,35.7489128112793,2.0,1.0,11.6253547668457,0.40824830532074,0.332137167453766,0.0,24.2318420410156,0.0,6.3803915977478,0.873700141906738,2.20566248893738,45.6188163757324,8.66465663909912,0.0,1.0,3.6277871131897,13.5520420074463,31.4449653625488,1.9515814781189,2.0,28.8032245635986,8.92741012573242,0.428459763526917,1.0,6.22370290756226,-0.172083809971809,-0.156778424978256,14.4099721908569,783.049987792969,98.0,0.15294186770916,1129.82739257812,0.438279777765274,4.83555555343628,3.81488442420959,0.0,2.25885272026062,1334.72595214844,3.32179927825928,3.0507926940918,0.00575218442827463,0.0,1690.16064453125,0.0,1.79766476154327,0.666666686534882,1.77103018760681,0.248154699802399,4.0,4.65575790405273,2.0,1.38413953781128,5.0,4.4578537940979,2.00788974761963,2.0,5.38220500946045,0.235702261328697,0.534517824649811,1.0,660.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.648104131221771,39.1599998474121,171.0,0.0255155190825462,21.0,0.0,0.110759600996971,0.734138429164886,0.894173979759216,1.04644501209259,15.1344566345215,1.0,0.0,7.52705049514771,0.0,0.144879311323166,0.0,16.8303699493408,0.0,4.51230764389038,0.191638320684433,1.19005692005157,24.660737991333,14.2854290008545,0.0,0.0,2.40281534194946,9.54360580444336,22.660737991333,1.74249362945557,0.0,16.3838348388672,6.28625202178955,0.133056908845901,0.0,5.42673015594482,-0.0528492480516434,-0.0140511747449636,9.2421875,443.019989013672,78.0,-0.0224783755838871,893.448669433594,0.374415785074234,3.53875231742859,4.83833599090576,0.0,0.358413755893707,1068.49621582031,1.546875,4.03695344924927,0.0356923528015614,0.0,1542.29211425781,0.0,2.77318382263184,0.0,5.14592981338501,0.0548540242016315,7.0,2.13240456581116,0.0,1.97690010070801,10.0,3.73455214500427,0.0,0.0,5.21580028533936,0.078567422926426,0.37359693646431,0.0,274.0
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,37.3800010681152,24.0,0.0,4.0,0.0,0.0,0.22996598482132,0.666666686534882,0.0,8.26891422271729,0.0,2.0,3.71092367172241,0.0,0.0,0.0,6.79929065704346,0.0,1.45957553386688,0.333333343267441,0.0,8.21377182006836,0.0,1.0,0.0,0.326598644256592,5.154700756073,5.32836771011353,0.0,0.0,0.0,2.48803377151489,0.0815666615962982,0.0,1.33333337306976,-0.0678412094712257,0.0813138857483864,6.0,91.0400009155273,22.0,-0.0542560070753098,123.311973571777,0.0,2.22222232818604,0.0,0.0,0.233333334326744,113.897346496582,3.0,0.0,0.0,1.0,115.523597717285,1.0,0.0,0.0,0.0,0.0333333350718021,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0
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InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,93.3600006103516,118.0,0.0,12.0,3.0,0.0,0.353414595127106,0.901047587394714,0.417387902736664,15.8178520202637,0.0,1.0,6.92033720016479,0.0,0.0,1.0,13.2421007156372,0.0,3.64975047111511,0.0,0.322527289390564,15.8786668777466,3.18138217926025,1.0,3.0,1.22269034385681,9.56047821044922,15.5424184799194,0.74720823764801,0.0,15.3211364746094,4.65294504165649,0.335940986871719,0.0,2.81471371650696,-0.0735858529806137,-0.132113918662071,12.0,493.059997558594,48.0,0.0700886100530624,437.944854736328,0.0341111533343792,6.50887584686279,1.83192729949951,1.0,0.41167363524437,453.145538330078,6.25,1.21026992797852,-0.015278541482985,0.0,510.425018310547,0.0,0.514425337314606,0.0,0.25,0.0,0.0,1.13087046146393,4.0,0.136082768440247,0.0,1.47633266448975,0.894427180290222,2.0,1.65812766551971,0.0,0.0,2.0,221.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.628175258636475,32.5900001525879,261.0,0.0441941730678082,25.0,1.0,0.153896108269691,1.02373147010803,1.21787130832672,1.57566940784454,18.1344566345215,5.0,0.0,9.64298629760742,0.0,0.218667790293694,0.0,19.6644630432129,0.0,5.69331121444702,0.191638320684433,1.79495334625244,28.3841133117676,17.9952964782715,0.0,1.0,3.06816649436951,11.8280630111694,25.6644630432129,2.38791012763977,0.0,21.9965553283691,7.67665481567383,0.134301453828812,0.0,6.07788133621216,-0.0770390778779984,0.0131463687866926,12.055401802063,752.02001953125,92.0,0.00584734976291656,1155.05725097656,0.622137665748596,4.93827152252197,5.5815896987915,1.0,0.522997319698334,1376.18273925781,2.419753074646,4.52099752426147,-0.018114160746336,0.0,1981.28759765625,0.0,3.18392443656921,0.0,5.9316611289978,0.0797588974237442,7.0,2.3773558139801,1.0,2.46687150001526,8.0,4.29504156112671,1.4816472530365,1.0,5.76007175445557,0.078567422926426,0.37359693646431,0.0,513.0
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.168393835425377,52.5999984741211,492.0,0.0,31.0,0.0,0.0598527938127518,0.689586639404297,0.947694182395935,0.850783288478851,26.0978755950928,3.0,2.0,13.1575727462769,0.0,0.050458237528801,0.0,25.9925518035889,0.200000002980232,7.69254112243652,0.248005643486977,0.878518044948578,33.5414886474609,16.7202339172363,0.0,4.0,3.31069374084473,16.4933528900146,35.317195892334,2.02693772315979,0.0,34.645565032959,9.14390182495117,0.550307333469391,2.0,7.35468292236328,-0.373200178146362,0.20719438791275,19.3263893127441,1430.0400390625,108.0,-0.0427294597029686,1245.00085449219,0.328884333372116,10.7799997329712,5.72011423110962,0.0,0.34552201628685,1384.1923828125,6.42804956436157,4.47736597061157,-0.318189740180969,0.0,1746.57409667969,0.0,2.55774283409119,1.26491105556488,4.32963848114014,0.0448895953595638,9.0,2.37849545478821,3.0,1.6691118478775,9.0,3.67015910148621,0.70085734128952,2.0,5.07293701171875,0.0,0.185395404696465,0.0,1340.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0721687823534012,0.0,60.0,0.0,7.0,,0.0320750139653683,0.253933906555176,0.20412415266037,0.253933906555176,8.0,1.0,,5.09385824203491,0.0,0.0226804614067078,0.0,8.0,0.0,2.97134375572205,0.0,0.169289261102676,9.0,3.96540641784668,,1.0,1.25107300281525,5.81999111175537,7.0,0.713712811470032,,3.0,2.91228413581848,0.00121357454918325,,2.30209517478943,-0.000279268540907651,-0.000278649618849158,6.125,268.0,34.0,-4.63812102680095e-05,380.579162597656,0.0453609228134155,3.11111116409302,1.59538793563843,,0.117851130664349,395.764465332031,1.79999995231628,1.10517168045044,-2.44767352342024e-06,0.0,444.308013916016,,0.348461717367172,0.0,0.0,0.0,5.0,0.492799282073975,1.0,0.144337564706802,5.0,0.594861328601837,0.5,1.0,0.492799282073975,0.0,0.102062076330185,0.0,64.0
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.142258897423744,29.4300003051758,67.0,0.0,10.0,0.0,0.0277777779847383,0.396654009819031,0.402368932962418,0.36655655503273,10.1344566345215,2.0,1.0,5.16486310958862,0.0,0.0402003787457943,0.0,9.719651222229,0.0,2.73353123664856,0.117851130664349,0.294865041971207,11.6644620895386,4.29827976226807,0.0,0.0,1.21380233764648,6.69023466110229,11.1627397537231,0.665845394134521,0.0,6.16246128082275,3.43006896972656,0.0377203896641731,0.0,2.81349611282349,0.0033563687466085,-0.0142494114115834,7.11111116409302,184.020004272461,40.0,-0.00345851643942297,386.559661865234,0.0225656107068062,3.23966932296753,1.99955224990845,1.0,0.208887293934822,416.833618164062,1.70414197444916,1.20977282524109,-0.00454095983877778,0.0,503.310974121094,0.0,0.469913214445114,0.0,1.0,0.0372678004205227,4.0,1.06903564929962,1.0,0.176776692271233,5.0,1.40829122066498,1.41421353816986,0.0,1.30473780632019,0.0,0.0833333358168602,0.0,86.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,2.56891417503357,0.0,0.0,0.0,3.0,0.0,1.14982986450195,0.0,0.0,2.0,0.0,0.0,0.0,0.16666667163372,3.41421365737915,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.5,0.0,0.0,4.0,69.0,10.0,0.0,119.528099060059,0.0,3.0,0.0,0.0,0.0,94.182228088379,4.0,0.0,0.0,0.0,58.7082901000977,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,1.03485023975372,43.3699989318848,489.0,0.0721687823534012,51.0,0.0,0.368305385112762,4.65889692306519,2.56876659393311,8.05725002288818,27.3234062194824,0.0,2.0,15.3457002639771,0.190450415015221,0.773914039134979,0.0,29.3283672332764,0.0,9.80707931518555,1.04595506191254,11.0749111175537,47.0991134643555,22.7578048706055,0.0,8.0,7.97078561782837,17.8196258544922,53.6567344665527,6.85861444473267,0.0,49.3246421813965,11.5803823471069,0.396180242300034,1.0,10.2274761199951,-0.198549151420593,0.0211812630295753,18.3673477172852,2536.03002929688,144.0,-0.00518210418522358,2135.21484375,3.02327656745911,6.55785131454468,9.15804767608643,0.0,1.70344305038452,2669.4462890625,2.74934911727905,7.57977485656738,-0.00952187739312649,0.0,4226.59521484375,0.0,5.46999931335449,0.447213590145111,6.9050555229187,0.741975128650665,0.0,6.49194860458374,2.0,4.35731554031372,2.0,11.8096294403076,4.04875373840332,8.0,16.9324474334717,0.0721687823534012,0.438638031482697,4.0,1358.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.284517794847488,35.25,240.0,0.0,18.0,0.0,0.0555555559694767,0.554505228996277,0.98559856414795,0.540796756744385,23.8472099304199,4.0,0.0,8.73829460144043,0.0,0.0702150091528893,0.0,18.7821063995361,0.0,4.9066047668457,0.0,0.602014720439911,26.5642127990723,12.3619976043701,0.0,0.0,2.18141603469849,10.6733617782593,23.5642127990723,1.30057799816132,1.0,14.7821063995361,6.48749780654907,0.158145248889923,1.0,4.93752384185791,-0.0615888610482216,-0.013026176020503,11.484375,466.029998779297,74.0,-0.0063239554874599,867.363525390625,0.180626302957535,5.36507940292358,3.60103964805603,0.0,0.421290040016174,963.750732421875,3.5,3.21497464179993,-0.0619644075632095,0.0,1225.615234375,0.0,1.65425360202789,0.0,1.53261888027191,0.0,8.0,1.62954914569855,0.0,1.06531405448914,12.0,1.96420383453369,0.0,0.0,2.76322031021118,0.0,0.16666667163372,0.0,404.0
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,29.0,0.0,6.0,0.0,0.0,0.70141464471817,1.65470051765442,0.0353479757905006,26.9316387176514,0.0,0.0,4.47903060913086,0.288675129413605,0.0,0.0,11.6488304138184,0.0,2.16492915153503,0.866025388240814,0.0,26.8677158355713,0.0,0.0,0.0,0.742307484149933,6.07735013961792,28.0140857696533,0.0,2.0,0.0,3.52072596549988,0.40569195151329,0.0,1.73205077648163,-0.160426452755928,-0.168829381465912,7.0,7.05000019073486,30.0,0.126409858465195,186.186630249023,0.0,1.85185182094574,0.0,0.0,0.521869122982025,184.513885498047,2.66666674613953,0.0,0.0,0.0,207.008987426758,0.0,0.0,0.0,0.0,0.159065887331963,0.0,2.5980761051178,2.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,1.0,42.0
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.628175258636475,29.1000003814697,342.0,0.0441941730678082,31.0,0.0,0.153896108269691,1.16830015182495,2.37977266311646,1.61710619926453,25.640588760376,5.0,1.0,10.2906999588013,0.288675129413605,0.219937637448311,0.0,24.409818649292,0.0,6.0435619354248,0.80401074886322,1.88057208061218,40.6356010437012,17.9952964782715,0.0,1.0,3.30901336669922,14.3280630111694,37.5196762084961,2.42484259605408,0.0,26.7419090270996,9.54988098144531,0.499009341001511,0.0,7.43842792510986,-0.211519926786423,-0.214725509285927,14.9173555374146,644.049987792969,110.0,0.215412691235542,1184.48718261719,0.651005148887634,5.65289258956909,5.76847648620605,0.0,0.616966426372528,1427.49633789062,3.12244892120361,4.91395950317383,-0.0362984612584114,0.0,2080.86767578125,0.0,3.40921974182129,0.0,5.9316611289978,0.101629339158535,7.0,4.35027503967285,1.0,2.65972423553467,8.0,5.26935577392578,0.0,1.0,7.16660213470459,0.078567422926426,0.37359693646431,0.0,828.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,34.1399993896484,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,5.90892601013184,0.0,2.0,2.26371026039124,0.0,0.0,0.0,4.27311706542969,0.0,0.8123619556427,0.0,0.0,4.43865299224854,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,0.087612047791481,0.0,0.0,-0.00135040213353932,-0.0424556247889996,4.0,24.0300006866455,12.0,0.0,39.6477241516113,0.0,1.33333337306976,0.0,0.0,0.0745356008410454,31.6298027038574,,0.0,0.0,0.0,25.3519535064697,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0
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InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.165963649749756,45.560001373291,164.0,0.0,19.0,0.0,0.0893949195742607,0.674624979496002,0.469416111707687,0.988320231437683,15.8544330596924,1.0,1.0,7.9650673866272,0.0,0.0754867568612099,1.0,16.5781955718994,0.0,4.91433906555176,0.136082768440247,1.13762044906616,20.7167625427246,7.35996675491333,1.0,4.0,2.64860916137695,9.8031187057495,20.9936656951904,1.9258975982666,0.0,18.1871910095215,5.51472949981689,0.137881591916084,0.0,4.74757766723633,-0.0746477469801903,0.0402817465364933,10.5155553817749,602.039978027344,68.0,-0.0514110624790192,782.471862792969,0.330793380737305,5.18559551239014,3.92613959312439,1.0,0.26916179060936,892.125549316406,2.53439998626709,3.11477899551392,0.0421902388334274,0.0,1160.50720214844,0.0,1.60593521595001,0.0,1.0,0.0592965446412563,4.0,1.42949759960175,1.0,1.0577198266983,2.0,2.47093868255615,0.0,4.0,3.28537702560425,0.0,0.185395404696465,1.0,295.0
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InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,1.04570031166077,110.379997253418,364.0,0.0510310381650925,44.0,5.0,0.20584724843502,2.13801145553589,2.37328267097473,3.3087306022644,26.6468143463135,8.0,0.0,11.4452810287476,0.144337564706802,0.373236387968063,0.0,27.3246440887451,0.0,6.85290288925171,0.767676472663879,4.35941314697266,44.6492881774902,18.8937854766846,0.0,2.0,4.49941635131836,15.645899772644,52.0792541503906,3.52325654029846,0.0,42.7558479309082,10.5139799118042,0.488663256168365,1.0,9.47815322875977,-0.118472687900066,-0.262093782424927,15.5232000350952,1059.06005859375,130.0,0.176053449511528,1566.45446777344,1.11082172393799,5.25,7.93161392211914,0.0,1.08019459247589,1968.73278808594,2.25921511650085,6.97484397888184,0.121241338551044,0.0,3110.509765625,0.0,5.46465110778809,1.12116694450378,12.7888317108154,0.216936945915222,4.0,5.791907787323,1.0,4.23166036605835,9.0,9.40066242218018,0.0,1.0,14.7481441497803,0.0680413842201233,0.410886287689209,1.0,912.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,3.67106771469116,0.0,0.0,0.0,7.65267562866211,0.0,2.09583687782288,0.0,0.0,6.65267562866211,0.0,0.0,1.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.70710676908493,0.0293095912784338,0.0,0.0,-0.0118375355377793,-0.00281726010143757,3.0,43.0099983215332,6.0,0.0,111.527198791504,0.0,2.0,0.0,0.0,0.0,78.1987609863281,0.0,0.0,0.0,0.0,31.3256549835205,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.117851130664349,68.1999969482422,234.0,0.0,22.0,0.0,0.0277777779847383,0.560572743415833,1.21298611164093,0.598572313785553,20.8178520202637,2.0,2.0,9.91417217254639,0.0,0.0226804614067078,1.0,19.9062843322754,0.333333343267441,5.08764410018921,0.25,0.641880691051483,26.7597885131836,5.91147565841675,1.0,0.0,1.79579615592957,12.8364992141724,27.036413192749,1.07923436164856,0.0,24.0400447845459,7.03268384933472,0.459387540817261,2.0,5.130539894104,-0.305740475654602,0.128591746091843,15.0588235855103,689.059997558594,78.0,-0.0389895476400852,776.541748046875,0.15500682592392,7.43801641464233,3.62277698516846,1.0,0.490821182727814,854.248291015625,5.01760005950928,2.73376631736755,-0.0879008546471596,0.0,1086.45166015625,0.0,1.61946988105774,0.977846026420593,2.52506470680237,0.0305555555969477,4.0,2.31178212165833,2.0,1.0665534734726,6.0,2.93033885955811,3.67871379852295,1.0,3.75760746002197,0.0,0.0833333358168602,1.0,546.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,13.1400003433228,20.0,0.0680413842201233,0.0,0.0,0.0,0.0,0.0,0.0,5.77446889877319,0.0,0.0,2.97716236114502,0.0,0.0,0.0,5.66418409347534,0.0,1.76595902442932,0.0,0.0,5.66418409347534,0.0,0.0,2.0,0.594819009304047,3.5355339050293,0.0,0.340206921100616,0.0,0.0,1.76776695251465,0.147537589073181,1.0,1.25,-0.0772636160254478,0.0034948168322444,3.20000004768372,101.01000213623,20.0,0.0,156.441818237305,0.0,1.44000005722046,0.883883476257324,0.0,0.0,156.167953491211,0.639999985694885,0.0,0.0,0.0,155.737380981445,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,1.0,0.0,0.176776692271233,0.0,0.0,15.0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.465643167495728,76.0699996948242,256.0,0.0294627826660872,33.0,1.0,0.0843168050050735,1.52322900295258,1.43403172492981,2.21436309814453,23.2323341369629,4.0,2.0,10.5109281539917,0.0,0.150603219866753,0.0,23.8232002258301,0.5,6.40174627304077,0.500147879123688,2.82544016838074,35.8704147338867,13.104603767395,0.0,2.0,3.96054220199585,13.568549156189,37.649845123291,2.92418360710144,0.0,36.2536315917969,8.4211950302124,0.780692458152771,2.0,7.42805814743042,-0.361610144376755,0.0200838837772608,13.9591836929321,747.059997558594,104.0,-0.372177600860596,1178.34790039062,0.784079134464264,5.41311120986938,6.33482837677002,0.0,0.631383061408997,1431.09228515625,2.38016533851624,5.03627824783325,0.454792648553848,0.0,2114.08203125,0.0,3.9440438747406,0.889682471752167,8.85754203796387,0.134253546595573,2.0,3.77826809883118,2.0,2.76206827163696,6.0,6.12174844741821,1.56385934352875,0.0,8.81991004943848,0.117851130664349,0.267583131790161,1.0,629.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.256364077329636,,261.0,0.0,20.0,0.0,0.0737416818737984,0.627356469631195,0.89516818523407,0.695948123931885,17.7999401092529,1.0,0.0,8.92744255065918,0.0,0.0778678804636002,0.0,18.3570995330811,0.0,5.30963277816772,0.117851130664349,0.71141517162323,24.3818283081055,7.89757919311523,0.0,2.0,2.52325201034546,11.3804693222046,22.7141990661621,1.60636961460114,0.0,16.2432613372803,6.73697376251221,0.208152368664742,0.0,5.2795991897583,-0.0563267841935158,-0.0625165328383446,12.4567470550537,784.049987792969,78.0,-0.0144907310605049,899.238098144531,0.175596728920937,6.07438039779663,4.08253812789917,2.0,0.36455824971199,1001.50677490234,3.76923084259033,3.06923675537109,0.0242915917187929,0.0,1271.64916992188,0.0,1.78118598461151,0.0,2.18224716186523,0.0304290316998959,5.0,1.79343962669373,1.0,0.973315417766571,6.0,2.44252419471741,0.0,3.0,2.95225691795349,0.0,0.170103460550308,2.0,485.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,63.189998626709,29.0,0.0559016987681389,2.0,0.0,0.0750000029802322,0.212132036685944,0.288675129413605,0.224999994039536,12.847728729248,0.0,0.0,4.20306777954102,0.0,0.0,0.0,8.33452606201172,0.0,2.31420826911926,0.0,0.0,11.9192867279053,1.0,0.0,2.0,0.956023514270782,4.40577745437622,5.33957052230835,0.597213566303253,0.0,0.0,2.38962864875793,0.155081227421761,0.0,1.64384686946869,-0.111370421946049,0.0383092723786831,4.16666650772095,114.029998779297,26.0,-0.00447946460917592,306.804779052734,0.0,1.63265311717987,1.12993609905243,1.0,0.150000005960464,315.960357666016,0.979591846466064,0.288675129413605,0.0,0.0,352.726928710938,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,2.0,0.0,0.0,0.433012694120407,0.0,0.0,0.0,0.144337564706802,0.144337564706802,0.0,26.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,96.9800033569336,85.0,0.0,10.0,2.0,0.0,0.203561648726463,0.5,0.164600849151611,13.4033708572388,0.0,1.0,5.31842279434204,0.0,0.0,1.0,11.0761938095093,0.0,2.71224331855774,0.16666667163372,0.0990471839904785,12.8510341644287,1.04004192352295,1.0,3.0,0.871079981327057,7.98312759399414,12.7403774261475,0.405874669551849,0.0,10.8779554367065,3.55457329750061,0.243824675679207,0.0,2.39565467834473,-0.13923205435276,0.0976844355463982,10.0,234.059997558594,38.0,-0.111065544188023,320.495330810547,0.0,5.76000022888184,1.47517478466034,1.0,0.120710678398609,324.013061523438,4.48000001907349,0.642228543758392,0.0899481326341629,0.0,347.727752685547,0.0,0.380039840936661,0.0,0.0,0.0158113874495029,0.0,1.08925569057465,2.0,0.0,0.0,1.17258894443512,0.0,1.0,0.735702276229858,0.0,0.0,0.0,134.0
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,0.0,70.0,0.0,12.0,0.0,0.0,2.02906656265259,1.05156683921814,1.75142049789429,48.5637664794922,0.0,0.0,8.66946697235107,0.0,0.0,0.0,18.7586860656738,0.0,4.08473348617554,0.496011286973953,2.07920145988464,39.1359329223633,0.0,0.0,0.0,2.38946056365967,8.309401512146,43.0394058227539,0.888375282287598,5.0,35.1359329223633,4.20626735687256,0.148995578289032,0.0,2.93247842788696,-0.0612578578293324,-6.364424189087e-05,10.0,54.0499992370605,42.0,0.000172497937455773,802.017272949219,0.0,4.0,1.2142448425293,0.0,0.9095938205719,843.957580566406,3.11111116409302,0.444444447755814,-0.0604181848466396,0.0,1001.26330566406,0.0,0.0,0.0,3.96540641784668,0.413815498352051,0.0,2.42848968505859,1.0,0.0,1.0,2.26581168174744,2.14913988113403,0.0,2.60712242126465,0.0,0.0,0.0,121.0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.175366476178169,80.3899993896484,89.0,0.0,14.0,,0.0240562614053488,0.398336470127106,0.993793487548828,0.402203172445297,14.0433835983276,3.0,,5.52032470703125,0.0,0.0354054644703865,0.0,12.7713947296143,0.0,2.83907103538513,0.232307806611061,0.395843178033829,17.767578125,5.85380077362061,,0.0,1.19616663455963,8.43072128295898,17.2107582092285,0.686696887016296,,13.9017562866211,4.80337953567505,0.141830280423164,,3.37654876708984,0.00111918337643147,-0.0298900306224823,9.09090900421143,179.050003051758,52.0,-0.0702929496765137,444.764465332031,0.0311635658144951,3.59999990463257,2.50549149513245,,0.262592285871506,495.660827636719,2.21453285217285,1.89818668365479,-0.0121892811730504,0.0,639.095947265625,,0.653482377529144,0.0,1.65096366405487,0.0274249538779259,3.0,1.85140001773834,0.0,0.307529658079147,6.0,2.5294976234436,0.0,0.0,3.35758996009827,0.0,0.0680413842201233,0.0,148.0
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,56.4599990844727,29.0,0.0,4.0,0.0,0.0,0.085546188056469,0.288675129413605,0.0182574186474085,7.85443305969238,0.0,1.0,3.24988913536072,0.0,0.0,1.0,6.41200971603394,0.0,1.27700138092041,0.0,0.0,6.24582433700562,0.0,1.0,0.0,0.267195850610733,4.99156379699707,5.19035720825195,0.0182574186474085,0.0,1.55346596240997,1.92166829109192,0.152077585458755,0.0,1.39384686946869,-0.0806895345449448,0.0653918832540512,6.0,34.0400009155273,20.0,-0.091814711689949,115.448028564453,0.0,3.20000004768372,0.288675129413605,1.0,0.100000001490116,106.515022277832,3.0,0.0,0.0310735702514648,0.0,98.634864807129,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,31.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,54.4000015258789,36.0,0.0,6.0,0.0,0.0,0.802492260932922,0.569035589694977,0.368328154087067,13.847728729248,0.0,0.0,5.73606777191162,0.0,0.0,0.5,8.50071144104004,0.0,2.45967483520508,0.235702261328697,0.134164080023766,11.5869159698486,0.0,1.0,0.0,1.20000004768372,5.86180734634399,11.5079116821289,0.200000002980232,0.0,2.0,2.62954902648926,0.18100044131279,0.0,1.78202176094055,-0.158222705125809,0.127835690975189,7.0,214.029998779297,26.0,-0.0897039845585823,367.093475341797,0.0,3.06122446060181,0.471404522657394,1.0,0.357770889997482,355.403137207031,2.66666674613953,0.0,0.0295907892286777,0.0,376.565032958984,0.0,0.0,0.0,0.0,0.134164080023766,0.0,1.27614235877991,0.0,0.0,0.0,0.70710676908493,1.5,0.0,0.235702261328697,0.0,0.0,0.0,46.0
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.528555750846863,130.710006713867,397.0,0.102062076330185,33.0,1.0,0.150389090180397,1.47375512123108,1.30274939537048,1.90825271606445,31.89111328125,2.0,2.0,12.338547706604,0.0,0.188246607780457,0.536342144012451,29.9418907165527,0.0,7.52362155914307,0.386082768440247,2.14883351325989,43.9430236816406,13.9972095489502,0.0,3.0,4.31183767318726,15.5267333984375,45.7177848815918,3.07579255104065,0.0,38.3542404174805,9.41941261291504,0.36421200633049,0.0,7.83605909347534,-0.177051872014999,-0.0160994585603476,16.84375,1059.07995605469,114.0,0.042565830051899,1619.43774414062,0.790381729602814,7.71349859237671,6.46786022186279,1.0,0.671913862228394,1928.32922363281,3.92561984062195,5.29105520248413,-0.0482301823794842,0.0,2709.48608398438,1.0,3.94917178153992,0.0,6.07259321212769,0.114354111254215,4.0,3.23417472839355,3.0,2.80592155456543,7.0,4.8136682510376,0.0,1.0,6.75077867507935,0.117851130664349,0.274971663951874,1.0,1059.0
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InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.20412415266037,,68.0,0.125,8.0,0.0,0.118401698768139,0.685956180095673,0.788675129413605,0.674776256084442,17.7566547393799,0.0,2.0,5.27291202545166,0.0,0.0735943987965584,0.333333343267441,14.1112432479858,0.0,3.20462822914124,0.16666667163372,0.380187124013901,22.1411895751953,1.41421353816986,0.0,1.0,1.91718125343323,6.85337114334106,14.6355266571045,1.20842349529266,0.0,7.13110399246216,3.92232084274292,0.191486939787865,0.0,2.67818427085876,-0.0655553415417671,0.017064917832613,7.11111116409302,124.059997558594,42.0,-0.0702171847224236,458.732238769531,0.0,2.72222232818604,1.85662066936493,0.0,0.419733047485352,511.059204101562,1.70414197444916,1.12507581710815,-0.0103435898199677,0.0,636.030700683594,1.0,0.464615613222122,0.0,0.5,0.0372678004205227,0.0,1.38960480690002,2.0,0.0,0.0,1.48102939128876,0.0,0.0,1.5398815870285,0.117851130664349,0.185892507433891,1.0,87.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0721687823534012,41.9000015258789,60.0,0.0,7.0,0.0,0.0456435456871986,0.182246178388596,0.20412415266037,0.16547004878521,10.2689142227173,0.0,1.0,4.53935098648071,0.0,0.020412415266037,1.0,9.91000843048096,0.0,2.59238004684448,0.0,0.105219885706902,10.8823909759521,0.0,1.0,4.0,1.10294711589813,5.81999111175537,8.55002021789551,0.635363698005676,0.0,4.21764993667603,2.91228413581848,0.246514722704887,1.0,2.30209517478943,-0.114698752760887,-0.0674794390797615,6.125,200.039993286133,34.0,0.0658413767814636,262.876770019531,0.0166666675359011,3.11111116409302,1.59538793563843,1.0,0.100000001490116,277.3349609375,1.79999995231628,1.10517168045044,-0.0525126047432423,0.0,311.561798095703,0.0,0.348461717367172,0.200000002980232,0.0,0.0,0.0,0.492799282073975,4.0,0.144337564706802,0.0,0.594861328601837,0.0,0.0,0.492799282073975,0.0,0.102062076330185,0.0,64.0
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InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.474854648113251,132.679992675781,251.0,0.113077633082867,19.0,1.0,0.107108667492867,0.638012588024139,1.03745746612549,0.831232190132141,26.3055934906006,4.0,2.0,8.54774475097656,0.0,0.114507332444191,0.338061690330505,23.2737045288086,0.0,4.95305967330933,0.25,0.710414528846741,33.297119140625,6.43187379837036,0.0,0.0,2.43306875228882,11.5436058044434,26.7674541473389,1.69454097747803,0.0,27.6612510681152,6.80506134033203,0.50411731004715,0.0,5.40193462371826,-0.326386094093323,0.0941291823983192,12.4567470550537,244.080001831055,80.0,0.015651723369956,883.160827636719,0.27908980846405,5.55765581130981,4.29859685897827,1.0,0.335922211408615,1021.52349853516,3.02972650527954,2.8039402961731,-0.0442486554384232,0.0,1378.6884765625,1.0,2.17042803764343,0.75394743680954,2.52506470680237,0.0239986199885607,3.0,2.32489705085754,2.0,1.28603947162628,0.0,3.07844924926758,0.0,4.0,3.4332103729248,0.235702261328697,0.287457466125488,0.0,473.0
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,9.22999954223633,14.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,12.4872226715088,0.0,0.0,3.24924850463867,0.0,0.0,0.0,5.61592149734497,0.0,1.49870717525482,0.0,0.0,4.93198585510254,0.0,0.0,1.0,0.327326834201813,3.41421365737915,2.95173740386963,0.0,1.0,0.0,1.0,0.231503203511238,1.0,0.5,-0.183451265096664,0.0894276946783066,4.0,52.0200004577637,10.0,-0.0217280369251966,94.6600875854492,0.0,3.0,0.0,0.0,0.0,74.3696670532227,4.0,0.0,0.0,0.0,46.1764297485352,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,66.8099975585938,92.0,0.0,10.0,0.0,0.0,0.269924283027649,1.0206207036972,0.355671763420105,14.0433835983276,0.0,3.0,6.53338575363159,0.0,0.0,1.0,11.910008430481,0.0,3.13038468360901,0.0,0.237942516803741,14.5465745925903,2.30940103530884,1.0,2.0,0.925825417041779,8.85337162017822,12.4358568191528,0.627686977386475,0.0,13.7676706314087,4.533371925354,0.331898510456085,0.0,2.18682599067688,-0.0683930963277817,-0.106270141899586,11.0,290.049987792969,44.0,0.0788701996207237,380.457885742188,0.0,5.625,1.76289176940918,1.0,0.38867512345314,388.2646484375,6.40000009536743,1.05156683921814,-0.101844497025013,0.0,439.376892089844,0.0,0.38490018248558,0.0,0.25,0.0,0.0,0.9112309217453,4.0,0.0,2.0,1.44181478023529,1.78885436058044,0.0,1.50505578517914,0.0,0.0,0.0,172.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,37.2999992370605,24.0,0.0,4.0,1.0,0.0,0.437030732631683,0.666666686534882,0.0,22.9744453430176,0.0,1.0,4.200599193573,0.0,0.0,0.0,9.56765842437744,0.0,2.0257134437561,0.333333343267441,0.0,19.0548820495605,0.0,0.0,0.0,0.560031235218048,5.154700756073,15.7279424667358,0.0,2.0,0.0,2.48803377151489,0.332954734563828,0.0,1.33333337306976,-0.10978115350008,-0.157440677285194,6.0,19.0400009155273,22.0,0.100744463503361,210.162460327148,0.0,2.22222232818604,0.0,0.0,0.423858374357224,200.022796630859,3.0,0.0,0.0,0.0,194.496383666992,0.0,0.0,0.0,1.0,0.067763090133667,0.0,1.33333337306976,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,29.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.310301214456558,18.4599990844727,140.0,0.0294627826660872,14.0,0.0,0.0580769516527653,0.473270982503891,0.537457466125488,0.643812596797943,13.5489377975464,3.0,0.0,7.16986751556396,0.0,0.0647992268204689,0.0,14.3283681869507,0.5,4.28429269790649,0.0833333358168602,0.595945954322815,19.1028366088867,8.83114051818848,0.0,3.0,1.9756555557251,8.38890552520752,15.3283681869507,1.38513076305389,0.0,10.9962759017944,4.91881608963013,0.301699161529541,2.0,4.09520864486694,-0.233780384063721,0.0791313424706459,8.59171581268311,493.019989013672,60.0,0.00869257375597954,613.731811523438,0.258580714464188,3.80622839927673,3.47019290924072,0.0,0.235702261328697,692.272216796875,1.85950410366058,2.41545534133911,-0.00417374027892947,0.0,906.129028320312,0.0,1.60457706451416,0.0,1.65096366405487,0.0138888889923692,3.0,1.32770919799805,1.0,1.09054040908813,5.0,2.12406396865845,0.669432938098907,2.0,2.34669089317322,0.117851130664349,0.234708055853844,0.0,197.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.184195280075073,61.2700004577637,84.0,0.0,12.0,0.0,0.0240562614053488,0.388455599546432,0.6910440325737,0.43373367190361,11.4944448471069,3.0,0.0,5.79499959945679,0.0,0.0375987067818642,0.0,10.9965543746948,0.0,2.92775654792786,0.117851130664349,0.356309950351715,14.3289251327515,5.85380077362061,0.0,0.0,1.2537579536438,7.56047773361206,13.8823909759521,0.752830326557159,0.0,8.19063568115234,4.06383609771729,0.186346635222435,1.0,3.13352584838867,-0.0911379382014275,-0.0213753432035446,8.10000038146973,310.029998779297,46.0,0.0269944109022617,481.896209716797,0.0253119710832834,3.40828394889832,2.33458280563354,0.0,0.23848395049572,524.850402832031,1.99111115932465,1.39430165290833,-0.0351531729102135,0.0,662.774597167969,0.0,0.830066502094269,0.0,1.65096366405487,0.0196418557316065,3.0,1.40924251079559,0.0,0.144337564706802,6.0,1.94750583171844,0.965489387512207,0.0,2.06838130950928,0.0,0.0680413842201233,0.0,116.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.368390560150146,52.0400009155273,274.0,0.0,24.0,0.0,0.0481125228106976,1.29484522342682,1.35105729103088,1.36088800430298,33.1454849243164,6.0,0.0,10.593695640564,0.0,0.116352938115597,0.0,22.2358455657959,0.0,5.89441823959351,0.333333343267441,1.53873026371002,33.4716911315918,15.8385400772095,0.0,1.0,3.19262623786926,12.4138488769531,37.3562355041504,2.00318169593811,2.0,24.1393203735352,7.5029935836792,0.0922558382153511,0.0,6.08022594451904,-0.0219810679554939,-0.0463068820536137,13.4320983886719,628.039978027344,86.0,0.0321035832166672,1203.39184570312,0.380648612976074,5.76000022888184,4.21766519546509,0.0,0.729695737361908,1366.18395996094,3.48444437980652,3.41826200485229,-0.00403363490477204,0.0,1817.27648925781,0.0,2.09337735176086,0.0,4.50854015350342,0.109108947217464,6.0,2.9750542640686,0.0,1.29687428474426,10.0,3.38035488128662,0.0,1.0,4.61595249176025,0.0,0.136082768440247,0.0,552.0
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,76.75,85.0,0.0,10.0,1.0,0.0,0.203561648726463,0.5,0.164600849151611,12.6289024353027,0.0,1.0,5.87120962142944,0.0,0.0,1.0,10.744101524353,0.0,3.10312223434448,0.16666667163372,0.118591137230396,12.5189418792725,1.04004192352295,1.0,3.0,1.06651949882507,7.98312759399414,12.4082860946655,0.493277877569199,0.0,10.4906749725342,3.55457329750061,0.157817542552948,0.0,2.39565467834473,-0.112798593938351,0.0917155742645264,10.0,310.049987792969,38.0,-0.083014041185379,352.085113525391,0.0,5.76000022888184,1.47517478466034,1.0,0.120710678398609,351.712280273438,4.48000001907349,0.642228543758392,0.0257974360138178,0.0,373.659515380859,0.0,0.380039840936661,0.0,0.0,0.0158113874495029,0.0,1.08925569057465,2.0,0.0,0.0,1.17258894443512,0.200000002980232,2.0,0.735702276229858,0.0,0.0,0.0,134.0
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.184195280075073,35.25,88.0,0.0,12.0,0.0,0.0240562614053488,0.559739589691162,0.675528645515442,0.490197271108627,11.1344566345215,3.0,0.0,6.21764945983887,0.0,0.0477660782635212,0.0,10.8303689956665,0.0,3.1390814781189,0.16666667163372,0.502622425556183,13.9965543746948,5.85380077362061,0.0,0.0,1.4769674539566,7.56047773361206,13.1627397537231,0.775159418582916,0.0,6.8303689956665,4.04189395904541,0.16592912375927,1.0,3.28412985801697,-0.0918105766177177,0.00808273255825043,8.10000038146973,351.019989013672,46.0,0.00743920495733619,493.006164550781,0.0505410879850388,3.40828394889832,2.02984499931335,0.0,0.295712292194366,535.625183105469,1.99111115932465,1.56730246543884,-0.039257850497961,0.0,676.755126953125,0.0,0.786590874195099,0.0,1.65096366405487,0.0481125228106976,3.0,1.5738000869751,1.0,0.232307806611061,5.0,1.63432478904724,2.40685200691223,0.0,2.11185693740845,0.0,0.0680413842201233,0.0,117.0
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.142258897423744,35.5299987792969,236.0,0.0,21.0,0.0,0.0277777779847383,1.03552746772766,1.74740028381348,1.05181860923767,26.0361614227295,2.0,1.0,10.3751459121704,0.20412415266037,0.0428372696042061,0.0,19.6121978759766,0.333333343267441,5.45059251785278,0.492799282073975,1.09878897666931,29.334680557251,6.24414920806885,0.0,1.0,2.20563387870789,12.1817979812622,28.7770557403564,1.26981544494629,1.0,20.6121978759766,7.00832557678223,0.446959018707275,2.0,5.00595092773438,-0.230215713381767,-0.0790661796927452,14.0625,721.039978027344,76.0,0.168839812278748,855.650634765625,0.19760462641716,6.07438039779663,3.30219078063965,0.0,0.956938564777374,941.813537597656,4.42361116409302,2.51620221138,-0.107814475893974,0.0,1228.58508300781,0.0,1.13288927078247,0.81649661064148,0.793700516223907,0.0756873562932014,4.0,3.12545800209045,4.0,0.835861206054688,6.0,3.51371598243713,2.30619406700134,0.0,4.50476217269897,0.0,0.0833333358168602,0.0,468.0
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,32.6699981689453,174.0,0.0,12.0,0.0,0.0,0.182246178388596,0.20412415266037,0.207735031843185,14.4944448471069,0.0,1.0,8.95952987670898,0.0,0.0,1.0,13.2458248138428,0.0,5.42924308776855,0.0,0.182246178388596,13.218207359314,0.0,1.0,8.0,2.15503239631653,9.94131088256836,13.3289251327515,1.28208804130554,0.0,12.3289251327515,4.26583766937256,0.0583857148885727,0.0,3.009202003479,-0.0322742648422718,0.0289573762565851,13.0,1000.03002929688,48.0,-0.0211942940950394,570.298889160156,0.231685176491737,10.0833330154419,1.91861128807068,1.0,0.100000001490116,562.29638671875,8.33333301544189,1.18972265720367,-0.00434269802644849,0.0,567.144653320312,0.0,0.82887876033783,0.0,0.0,0.0,0.0,0.492799282073975,4.0,0.450523793697357,0.0,0.594861328601837,0.0,6.0,0.492799282073975,0.0,0.0,0.0,314.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.20412415266037,52.0400009155273,67.0,0.0,10.0,0.0,0.0240562614053488,0.571411728858948,0.760079681873322,0.458181768655777,17.4327297210693,3.0,0.0,5.5206446647644,0.0,0.0550550147891045,0.0,11.2841081619263,0.0,2.88233089447021,0.16666667163372,0.517970085144043,16.5682163238525,5.85380077362061,0.0,0.0,1.3642612695694,6.85337114334106,17.0104885101318,0.679777145385742,1.0,6.64409589767456,3.87279200553894,0.0609119385480881,0.0,2.86036610603333,-0.0117154391482472,-0.0168144591152668,7.11111116409302,184.029998779297,42.0,-0.00374627718701959,498.368713378906,0.0157485194504261,2.72222232818604,1.81676292419434,0.0,0.343221783638,541.586669921875,1.70414197444916,1.33160018920898,-0.010968217626214,0.0,677.832336425781,0.0,0.504473328590393,0.0,1.65096366405487,0.0545544736087322,3.0,1.47827804088593,0.0,0.0680413842201233,6.0,1.55802857875824,0.0,0.0,2.07593297958374,0.0,0.0680413842201233,0.0,84.0
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.20412415266037,40.4599990844727,67.0,0.0,10.0,2.0,0.0240562614053488,0.381371676921844,0.760079681873322,0.356103539466858,10.5489377975464,3.0,0.0,5.12647819519043,0.0,0.0455728359520435,0.0,9.66418361663818,0.0,2.68524742126465,0.16666667163372,0.367550253868103,13.3283681869507,5.85380077362061,0.0,0.0,1.13091611862183,6.85337114334106,12.1028366088867,0.633467674255371,0.0,4.99627590179443,3.87279200553894,0.122534051537514,0.0,2.86036610603333,-0.0269777867943048,-0.0638048350811005,7.11111116409302,217.020004272461,42.0,0.0323517434298992,392.791473388672,0.00481125246733427,2.72222232818604,1.81676292419434,0.0,0.295766115188599,425.86669921875,1.70414197444916,1.33160018920898,0.00304809585213661,0.0,532.6435546875,0.0,0.504473328590393,0.0,1.65096366405487,0.0166666675359011,3.0,1.47827804088593,1.0,0.0680413842201233,5.0,1.55802857875824,1.31037068367004,0.0,2.07593297958374,0.0,0.0680413842201233,0.0,84.0
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,35.5299987792969,29.0,0.0,4.0,0.0,0.0,0.215165734291077,0.288675129413605,0.107582867145538,13.9738206863403,0.0,1.0,4.80588388442993,0.0,0.0,0.0,12.9699382781982,0.5,2.75298833847046,0.0,0.0,10.481086730957,0.0,0.0,0.0,1.05409252643585,4.99156379699707,5.32836771011353,0.263523131608963,0.0,1.0,1.92166829109192,0.465965896844864,2.0,1.39384686946869,-0.445845037698746,0.371464520692825,6.0,91.0400009155273,20.0,-0.193221598863602,59.896915435791,0.0,3.20000004768372,0.288675129413605,0.0,0.107582867145538,51.3635177612305,3.0,0.0,0.0346191860735416,0.0,46.7160263061523,0.0,0.0,1.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,31.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.597037613391876,,260.0,0.0279508493840694,26.0,0.0,0.121272623538971,1.01941025257111,1.06423509120941,1.24023616313934,18.4399528503418,4.0,0.0,9.4358787536621,0.0,0.122438780963421,0.81649661064148,20.3294811248779,0.0,5.40294170379639,0.366024911403656,1.33216655254364,29.2708778381348,11.1945810317993,1.0,0.0,2.90826559066772,11.8280630111694,28.0218410491943,1.91006326675415,0.0,20.5232849121094,7.46725940704346,0.212785378098488,0.0,6.65260791778564,-0.186243087053299,0.120791390538216,12.055401802063,689.039978027344,92.0,-0.0433683693408966,1137.26000976562,0.386049062013626,4.93827152252197,5.38661098480225,0.0,0.454823195934296,1344.49487304688,2.29072308540344,4.36996603012085,0.0065618297085166,0.0,1904.68029785156,0.0,2.74220037460327,0.0,4.20685720443726,0.102437242865562,7.0,2.91859745979309,0.0,2.03851056098938,7.0,4.43170309066772,1.67081260681152,0.0,6.00079965591431,0.078567422926426,0.438349395990372,0.0,504.0
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,52.9000015258789,70.0,0.0,8.0,1.0,0.0,0.169270530343056,0.20412415266037,0.165710180997849,11.2689142227173,0.0,1.0,5.15566635131836,0.0,0.0,1.0,9.5779161453247,0.0,2.64775395393372,0.0,0.0767015442252159,9.5502986907959,0.0,1.0,3.0,0.813432455062866,7.11288404464722,9.71620559692383,0.429899424314499,0.0,8.71592712402344,2.85162401199341,0.15898697078228,0.0,1.9711971282959,-0.0607579573988914,-0.0140302442014217,9.0,252.039993286133,32.0,0.0263093709945679,305.950317382812,0.0,6.125,1.3690824508667,1.0,0.100000001490116,299.064056396484,4.5,0.696923434734344,-0.0614690110087395,0.0,298.774353027344,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.492799282073975,3.0,0.0,1.0,0.679412364959717,0.0,0.0,0.492799282073975,0.0,0.0,0.0,102.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,12.5299997329712,13.0,0.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,4.77446889877319,0.0,0.0,2.69270539283752,0.0,0.0,0.0,4.66418409347534,0.0,1.50997591018677,0.0,0.0,2.33209204673767,1.0,0.0,1.0,0.333333343267441,2.99156379699707,0.0,0.0,0.0,0.0,1.68252193927765,0.174877882003784,1.0,0.577350258827209,-0.0811988413333893,-0.00624010059982538,2.25,88.0100021362305,18.0,0.0,86.3492736816406,0.0,0.479999989271164,0.0,0.0,0.16666667163372,88.6049194335938,0.444444447755814,0.0,0.0,0.0,39.8453102111816,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,1.0,8.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,98.9899978637695,135.0,0.0,12.0,2.0,0.0,0.323325574398041,0.879652798175812,0.209671139717102,15.8178520202637,0.0,2.0,6.72705125808716,0.0,0.0,0.0,13.0482978820801,0.0,3.46353673934937,0.16666667163372,0.136489242315292,16.0445728302002,2.94168281555176,0.0,2.0,1.17957162857056,9.56047821044922,16.3720760345459,0.571741819381714,0.0,11.6841993331909,4.68756675720215,0.468659460544586,0.0,3.05629539489746,-0.0817853286862373,-0.267679393291473,12.0,397.059997558594,48.0,0.0928576365113258,409.241455078125,0.060089573264122,6.50887584686279,1.53496146202087,1.0,0.31641349196434,417.469879150391,6.25,0.740630388259888,0.0839372277259827,0.0,459.213470458984,0.0,0.571272253990173,0.0,1.10520946979523,0.0210818517953157,0.0,1.49578189849854,4.0,0.280420333147049,1.0,1.29337978363037,0.965489387512207,1.0,0.990630388259888,0.0,0.0,2.0,237.0
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0589255653321743,65.7900009155273,231.0,0.0,17.0,1.0,0.0248451996594667,0.537357211112976,0.6910440325737,0.529394805431366,17.6289024353027,1.0,1.0,8.70517444610596,0.0,0.0143443830311298,0.755928933620453,16.9102878570557,0.0,4.86155271530151,0.117851130664349,0.471258908510208,20.0485763549805,6.55071020126343,1.0,3.0,2.16785454750061,11.0960121154785,19.3252010345459,1.29403209686279,0.0,15.0482978820801,5.81969785690308,0.221764966845512,0.0,4.50788068771362,-0.105050474405289,0.0438708811998367,13.0666666030884,690.049987792969,66.0,-0.0698045045137405,704.692260742188,0.211878970265388,7.30246925354004,2.93131685256958,1.0,0.328933507204056,756.7998046875,5.03999996185303,2.04615592956543,0.0187144260853529,0.0,897.245544433594,0.0,1.13496792316437,0.0,1.0,0.0304290316998959,4.0,1.513019323349,1.0,0.731604814529419,2.0,1.67341959476471,0.365148365497589,3.0,1.74270904064178,0.0,0.102062076330185,1.0,434.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.16666667163372,66.2399978637695,54.0,0.0,7.0,2.0,0.0166666675359011,0.110381416976452,0.577350258827209,0.108120687305927,10.2689142227173,2.0,0.0,3.94355487823486,0.0,0.01490711979568,0.0,9.32892513275146,0.0,1.99824130535126,0.0,0.0786290466785431,12.6848487854004,2.14913988113403,0.0,0.0,0.628162145614624,5.98312759399414,8.66073799133301,0.33919283747673,0.0,4.66002702713013,3.37694931030273,0.276294201612473,0.0,2.19858479499817,-0.232659354805946,0.204133242368698,6.125,88.0400009155273,36.0,-0.158524662256241,256.152801513672,0.0,2.51999998092651,1.73736357688904,0.0,0.102456383407116,272.081604003906,1.79999995231628,0.971404492855072,0.0489036701619625,0.0,321.343566894531,0.0,0.451184451580048,0.0,0.5,0.0,2.0,0.741581618785858,0.0,0.0,1.0,1.09341299533844,0.0,0.0,1.02022004127502,0.0,0.0833333358168602,0.0,61.0
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.523541152477264,107.150001525879,280.0,0.0748455226421356,20.0,1.0,0.112196035683155,0.635553658008575,1.39516818523407,0.745633065700531,21.5378284454346,2.0,2.0,8.97732067108154,0.0,0.0852115377783775,1.33748066425323,21.4603080749512,0.0,4.88540649414062,0.284517794847488,0.56187242269516,30.784797668457,5.89347696304321,1.0,1.0,2.12078309059143,12.4138488769531,25.3413372039795,1.37161183357239,0.0,19.5431289672852,7.57446479797363,0.448953568935394,0.0,5.75431346893311,-0.234938621520996,-0.0896420702338219,13.4320983886719,512.080017089844,86.0,0.213913664221764,770.659240722656,0.140730574727058,5.76000022888184,4.50595331192017,2.0,0.456020027399063,879.804382324219,3.48444437980652,2.8917977809906,-0.0499969944357872,0.16666667163372,1178.69421386719,1.0,1.75651609897614,0.793700516223907,1.55034387111664,0.0229262411594391,2.0,2.72668361663818,2.0,1.01843369007111,3.0,3.53570580482483,1.15470051765442,1.0,3.72042369842529,0.214076176285744,0.411866188049316,1.0,580.0
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.144337564706802,12.4700002670288,406.0,0.0,26.0,0.0,0.0641500279307365,1.02442514896393,0.810617208480835,1.22328150272369,29.8472099304199,2.0,0.0,13.1686353683472,0.0,0.0357750318944454,0.0,25.1144771575928,0.0,7.84575653076172,0.117851130664349,1.46049082279205,30.6127548217773,11.8647785186768,1.0,4.0,3.62700366973877,14.9160032272339,30.3243846893311,2.43783378601074,1.0,28.3983058929443,8.34716320037842,0.291793048381805,1.0,6.58003330230713,-0.149667173624039,-0.101993225514889,17.3553714752197,1516.03002929688,98.0,0.203186631202698,1308.46594238281,0.424824833869934,9.90397834777832,5.06657266616821,0.0,0.497566133737564,1435.625,6.328125,4.03001117706299,-0.0878813937306404,0.0,1773.15185546875,0.0,2.12191319465637,0.0,0.793700516223907,0.0912870913743973,10.0,1.83813297748566,5.0,1.40283596515656,11.0,2.53463435173035,1.19055080413818,1.0,3.28742074966431,0.0,0.20412415266037,1.0,1046.0
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.144337564706802,24.7199993133545,212.0,0.0,15.0,0.0,0.0641500279307365,0.238799259066582,0.40824830532074,0.259384572505951,14.7199764251709,2.0,0.0,7.66792964935303,0.0,0.0286887660622597,0.0,15.6923589706421,0.0,4.46858072280884,0.0,0.236179545521736,18.9971122741699,7.16293048858643,0.0,0.0,1.79332733154297,9.63998222351074,16.3294811248779,1.10479164123535,0.0,10.9971113204956,5.58542203903198,0.0671116709709167,0.0,4.43265295028687,0.000355407071765512,-0.0415356457233429,10.5155553817749,443.019989013672,66.0,-0.00281815812923014,724.2197265625,0.114548899233341,5.77777767181396,3.42303419113159,2.0,0.149071201682091,789.3232421875,3.59183669090271,2.70790815353394,0.00767384842038155,0.0,946.122192382812,0.0,1.28445708751678,0.0,0.333333343267441,0.0,10.0,0.866025388240814,0.0,0.870790839195251,12.0,1.18728744983673,0.0,0.0,1.33742988109589,0.0,0.20412415266037,0.0,343.0
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.397483348846436,0.0,256.0,0.0,32.0,0.0,0.0416666679084301,2.91528964042664,1.51337039470673,3.50480699539185,64.2765197753906,8.0,0.0,13.1127614974976,0.0,0.162570014595985,0.0,30.7104244232178,0.0,6.97304725646973,0.707078158855438,4.28313064575195,51.4208488464355,12.0374526977539,0.0,0.0,4.94773864746094,13.447229385376,90.1753387451172,2.74230694770813,6.0,62.8463554382324,7.87344455718994,0.174161672592163,0.0,7.26514530181885,-0.0236948952078819,-0.0874064490199089,14.4099721908569,223.059997558594,94.0,0.019843515008688,1673.72607421875,0.588896930217743,5.55102062225342,4.9864706993103,0.0,1.03861105442047,1970.56506347656,2.65927982330322,3.66940259933472,0.0243219211697578,0.0,2789.22241210938,0.0,2.53572559356689,0.0,11.2405834197998,0.448956191539764,4.0,4.41393709182739,0.0,1.55219924449921,10.0,6.14398670196533,0.0,0.0,8.66603755950928,0.0,0.111111111938953,0.0,569.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,38.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,21.4255065917969,0.0,0.0,4.83670091629028,0.0,0.0,0.0,8.90347480773926,0.0,2.7533974647522,0.0,0.0,7.90347480773926,0.0,0.0,2.0,0.701189160346985,4.8284273147583,6.90347480773926,0.377964466810226,2.0,5.90347480773926,1.70710682868958,0.0981695801019669,0.0,0.95710676908493,-0.0503204874694347,-3.27980269503314e-05,6.0,91.0199966430664,18.0,0.0264205373823643,264.469085693359,0.0,5.0,0.5,0.0,0.0,232.870346069336,5.33333349227905,0.25,-0.0490519925951958,0.0,181.012573242188,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.722711324691772,,193.0,0.0416666679084301,28.0,0.0,0.151780605316162,1.81319415569305,1.21379792690277,2.75430274009705,17.079963684082,2.0,0.0,9.61880207061768,0.0,0.310428500175476,0.0,18.8309268951416,0.0,5.88675117492676,0.451980829238892,3.79187703132629,28.6894702911377,8.77423095703125,0.0,0.0,3.9448356628418,11.2840929031372,29.8280372619629,3.04431939125061,0.0,24.7170867919922,7.23468542098999,0.133231282234192,0.0,6.5051121711731,-0.0559592358767986,0.00576782831922174,11.1111106872559,985.030029296875,90.0,-0.0591857060790062,1230.45788574219,0.719668924808502,4.03292179107666,5.64928913116455,0.0,0.753454327583313,1498.69592285156,1.67521369457245,4.66413497924805,0.0498686246573925,0.0,2247.361328125,0.0,3.25181150436401,0.0,10.8793230056763,0.217503532767296,4.0,3.29127097129822,2.0,2.19213104248047,5.0,5.60223436355591,5.373779296875,2.0,8.64026355743408,0.078567422926426,0.33052721619606,4.0,380.0
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.20412415266037,107.639999389648,63.0,0.0,9.0,0.0,0.015625,0.1875,0.866025388240814,0.234375,11.1599283218384,0.0,0.0,4.5,0.0,0.0234375,0.0,10.4956674575806,0.0,2.25,0.0,0.1640625,15.2398920059204,0.0,0.0,0.0,0.75,6.85337114334106,10.4956674575806,0.46875,0.0,8.15992832183838,4.02262210845947,0.224194183945656,0.0,2.41421365737915,-0.219010308384895,0.25616443157196,7.11111116409302,153.059997558594,42.0,-0.228743344545364,408.964691162109,0.0,2.72222232818604,2.34933519363403,0.0,0.1875,444.217102050781,2.0,0.98559856414795,0.0794921293854713,0.0,554.723510742188,0.0,0.696923434734344,0.0,1.5,0.0,0.0,1.0,0.0,0.0,0.0,1.99578189849854,0.0,0.0,1.74740028381348,0.0,0.0680413842201233,0.0,84.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0,0.0,3.24841809272766,0.0,0.0,0.0,7.65267562866211,0.0,1.5421416759491,0.0,0.0,6.65267562866211,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,0.0,0.0,0.70710676908493,0.0164902284741402,0.0,0.0,-0.00670298840850592,-0.00154212629422545,3.0,19.0100002288818,6.0,0.0,114.287864685059,0.0,2.0,0.0,0.0,0.0,79.9560928344727,0.0,0.0,0.0,0.0,32.428466796875,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0,0.0,2.41835045814514,0.0,0.0,0.0,3.95173740386963,0.0,1.06290197372437,0.0,0.0,2.95173740386963,0.0,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.0,0.0,0.70710676908493,0.0278811901807785,0.0,0.0,-0.0112892696633935,-0.00265132472850382,3.0,19.0100002288818,6.0,0.0,81.0053176879883,0.0,2.0,0.0,0.0,0.0,56.6020469665527,0.0,0.0,0.0,0.0,23.3460159301758,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,36.0,0.0,3.0,,0.0370370373129845,0.0,0.0,0.0,6.0,0.0,,3.46410155296326,0.0,0.0,0.0,6.0,0.0,2.0,0.0,0.0,6.0,0.0,,0.0,0.666666686534882,4.24264049530029,3.0,0.38490018248558,,0.0,2.12132024765015,0.0,,1.5,0.0,0.0,4.16666650772095,114.0,24.0,0.0,233.878387451172,0.0,2.22222232818604,1.06066012382507,,0.0,233.878387451172,1.33333337306976,0.75,0.0,0.0,233.878387451172,,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,27.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.144337564706802,26.2999992370605,35.0,0.173800349235535,5.0,0.0,0.131094351410866,0.923733294010162,1.2546010017395,0.478695034980774,8.54893779754639,0.0,1.0,4.52360343933105,0.20412415266037,0.0294627826660872,0.0,7.99627590179443,0.0,2.30047678947449,0.492799282073975,0.0589255653321743,10.4386529922485,0.5,0.0,1.0,1.11669290065765,5.49156379699707,6.66045999526978,0.347600698471069,0.0,0.0,3.42830395698547,0.272739320993423,1.0,2.55574822425842,-0.153966680169106,0.0748017728328705,5.14285707473755,183.020004272461,36.0,-0.0572047531604767,239.955505371094,0.0,1.23966944217682,0.866025388240814,0.0,0.998773455619812,266.517852783203,0.666666686534882,0.288675129413605,0.0,0.0,297.67236328125,0.0,0.0,0.5,0.0,0.100592233240604,0.0,2.42532134056091,3.0,0.0,0.0,1.35882472991943,1.0,0.0,0.288675129413605,0.433012694120407,0.433012694120407,0.0,40.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,73.129997253418,81.0,0.0,9.0,2.0,0.0,0.250920206308365,0.61237245798111,0.302690118551254,13.0433835983276,0.0,1.0,5.89577341079712,0.0,0.0,1.0,10.910008430481,0.0,3.07505488395691,0.0,0.205912604928017,12.2144832611084,1.31037068367004,1.0,3.0,0.948556900024414,7.98312759399414,11.2696714401245,0.585876286029816,,11.6014852523804,3.69249796867371,0.240894138813019,0.0,2.0790114402771,-0.0702354088425636,-0.0694987028837204,10.0,351.049987792969,38.0,0.0811028182506561,336.996612548828,0.0,5.76000022888184,1.56355690956116,1.0,0.28257417678833,339.507019042969,5.53086423873901,0.891010880470276,-0.0802550092339516,0.0,363.764099121094,0.0,0.235702261328697,0.0,0.0,0.0,0.0,0.702015101909637,4.0,0.0,0.0,1.05889523029327,1.0,1.0,1.03240871429443,0.0,0.0,1.0,134.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.607585906982422,38.7700004577637,399.0,0.0,48.0,0.0,0.0768057405948639,2.07414174079895,2.55581068992615,3.05118560791016,26.6833953857422,7.0,1.0,14.2134103775024,0.25,0.170689880847931,0.0,29.1590156555176,0.25,7.93455600738525,0.546985328197479,4.04992532730103,45.6535682678223,17.2723503112793,1.0,0.0,4.58276700973511,17.0601139068604,52.3180313110352,3.42604804039001,0.0,53.0325355529785,11.2200775146484,0.557066082954407,2.0,9.62755584716797,-0.210522040724754,-0.0990970209240913,17.4156379699707,1564.0400390625,138.0,-0.232138082385063,1921.11511230469,1.04295885562897,6.3106575012207,8.69066524505615,0.0,1.33647608757019,2375.25170898438,2.82333326339722,7.78535461425781,0.530371069908142,0.0,3673.05615234375,0.0,5.75079965591431,0.40824830532074,13.1870088577271,0.168203353881836,5.0,5.20828104019165,2.0,4.37420654296875,3.0,9.3944845199585,7.42786931991577,9.0,15.2365789413452,0.0,0.224656850099564,0.0,1141.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,44.0800018310547,9.0,0.0,0.0,1.0,0.0,0.0,0.577350258827209,0.0,5.13445711135864,0.0,0.0,2.44721364974976,0.0,0.0,0.0,3.49827718734741,0.0,0.973606824874878,0.0,0.0,4.0517430305481,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,0.0965122357010841,0.0,0.0,-0.0441818237304688,-0.00407429318875074,4.0,52.0200004577637,12.0,0.0,79.0419998168945,0.0,1.33333337306976,0.0,0.0,0.111803397536278,64.1731872558594,,0.0,0.0,0.0,52.4556083679199,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,9.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.222222223877907,0.0,102.0,0.0,21.0,0.0,0.015625,2.77899146080017,1.15470051765442,3.65978360176086,58.2765197753906,6.0,0.0,9.80336093902588,0.0,0.106302507221699,0.0,23.7104244232178,0.0,4.90168046951294,0.666666686534882,4.78164720535278,41.4208488464355,0.0,0.0,0.0,4.0044116973877,9.46410179138184,90.6973724365234,2.00220584869385,6.0,69.986946105957,5.154700756073,0.189304560422897,0.0,4.97606754302979,-3.46944695195361e-18,-0.0946522802114487,10.0833330154419,12.0600004196167,60.0,-0.0473261401057243,1112.02917480469,0.120535716414452,3.3950617313385,2.87293410301208,0.0,0.85042005777359,1287.06384277344,1.5625,1.65868926048279,3.46944695195361e-18,0.0,1797.39135742188,0.0,0.829344630241394,0.0,9.1254653930664,0.482142865657806,0.0,3.64273452758789,0.0,0.222222223877907,6.0,4.97606754302979,0.0,0.0,7.01965713500977,0.0,0.0370370373129845,0.0,174.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.16666667163372,0.0,58.0,0.0,7.0,0.0,0.0277777779847383,0.436435788869858,0.577350258827209,0.344206035137177,23.4255065917969,2.0,0.0,5.57718801498413,0.0,0.0629940778017044,0.0,11.9034748077393,0.0,2.95526051521301,0.0,0.499412149190903,17.8069496154785,5.65685415267944,0.0,0.0,1.30749583244324,5.98312759399414,14.8069496154785,0.681525647640228,2.0,5.90347480773926,3.3650438785553,0.0509229935705662,0.0,2.30453038215637,-0.0152897946536541,-0.00233003846369684,6.125,88.0199966430664,36.0,-0.00136178592219949,452.600219726562,0.0,2.51999998092651,1.4267463684082,0.0,0.377964466810226,480.79052734375,1.79999995231628,1.30473780632019,-0.0231314580887556,0.0,564.630737304688,0.0,0.333333343267441,0.0,0.333333343267441,0.0,4.0,0.81649661064148,0.0,0.0,6.0,0.760079681873322,0.0,0.0,1.13807117938995,0.0,0.0833333358168602,0.0,62.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0539949238300323,0.666666686534882,0.0,12.0081768035889,0.0,0.0,2.5118579864502,0.0,0.0,0.0,7.32714033126831,0.0,1.0059289932251,0.333333343267441,0.0,11.3312282562256,0.0,0.0,0.0,0.142857149243355,5.154700756073,10.0081768035889,0.0,0.0,0.0,2.48803377151489,0.3345066010952,0.0,1.33333337306976,-0.111502200365067,-0.1672533005476,6.0,5.03999996185303,22.0,0.111502200365067,55.0831069946289,0.0,2.22222232818604,0.0,0.0,0.0714285746216774,52.2674255371094,3.0,0.0,0.0,0.0,53.1347694396973,0.0,0.0,0.0,1.0,0.00510204071179032,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.218443363904953,26.2999992370605,569.0,0.0,31.0,0.0,0.0441941730678082,2.29137563705444,2.38962864875793,3.15134692192078,25.5489387512207,0.0,1.0,16.1090259552002,0.20412415266037,0.158098042011261,0.0,24.9962768554688,0.0,8.75565433502197,0.367851138114929,3.1732976436615,33.7707443237305,12.6900701522827,0.0,4.0,4.46549701690674,18.1649265289307,31.6641845703125,2.9908652305603,0.0,27.9962768554688,10.5079345703125,0.283362030982971,1.0,7.01395225524902,-0.17776820063591,0.0595415756106377,22.0416660308838,2584.02001953125,112.0,-0.0149074355140328,1637.86596679688,0.37843519449234,10.87109375,5.15379476547241,0.0,1.62271893024445,1798.31701660156,8.79238796234131,3.14590311050415,-0.0144465304911137,0.0,2320.2080078125,0.0,2.64973950386047,0.5,1.97008371353149,0.225261896848679,0.0,3.59375286102295,7.0,1.09547412395477,6.0,5.07159423828125,6.3576922416687,3.0,5.3940372467041,0.0,0.0589255653321743,0.0,1709.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.262891709804535,40.4599990844727,340.0,0.0,30.0,2.0,0.0555555559694767,1.16005635261536,1.18284916877747,1.74711382389069,21.5489387512207,4.0,0.0,11.9274425506592,0.0,0.0526229776442051,0.0,21.6641845703125,0.0,6.96126842498779,0.191638320684433,2.00142669677734,29.3283672332764,21.1690063476562,0.0,2.0,3.50291633605957,14.5351696014404,31.3283672332764,2.50871586799622,0.0,28.6641845703125,8.18410968780518,0.112795472145081,0.0,6.82477712631226,-0.0354328788816929,-0.0208534728735685,16.3718814849854,1301.02001953125,98.0,-0.00503200432285666,1395.02160644531,0.425686538219452,7.85204076766968,5.39936637878418,0.0,0.492514550685883,1598.05151367188,4.25,4.36243915557861,-0.00484115490689874,0.0,2143.703125,0.0,2.51379179954529,0.0,5.00828838348389,0.090175561606884,8.0,2.7227041721344,2.0,1.64876699447632,10.0,4.2030177116394,3.15561699867249,2.0,5.70888519287109,0.0,0.16666667163372,0.0,814.0
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InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0589255653321743,49.7400016784668,127.0,0.0,15.0,0.0,0.0320750139653683,0.417923778295517,0.594819009304047,0.42943599820137,14.2689142227173,1.0,2.0,6.59767532348633,0.0,0.0160375069826841,1.0,13.5779161453247,0.0,3.41820240020752,0.232307806611061,0.397046655416489,16.9375801086426,4.74510288238525,1.0,0.0,1.43712949752808,8.97469139099121,17.7124824523926,0.804643392562866,0.0,13.4354858398438,4.64273881912231,0.184992045164108,0.0,3.93491888046265,-0.0959643051028252,0.0642026141285896,10.0833330154419,268.040008544922,54.0,-0.0894711911678314,535.942077636719,0.0712520033121109,4.88888883590698,2.49635076522827,1.0,0.228976875543594,586.662292480469,2.77777767181396,1.67180705070496,0.0298760123550892,0.0,722.033752441406,0.0,0.749133408069611,0.0,1.0,0.0356269292533398,5.0,1.70677959918976,0.0,0.446383982896805,5.0,2.14343500137329,0.81649661064148,0.0,2.48146510124207,0.0,0.102062076330185,0.0,202.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.350732952356339,52.0400009155273,230.0,0.0,24.0,0.0,0.0481125228106976,1.2087961435318,1.27614235877991,1.19862878322601,16.7199764251709,6.0,0.0,9.61880207061768,0.0,0.0999465584754944,0.0,17.3323707580566,0.0,5.30341815948486,0.416666656732559,1.42745113372803,24.6647415161133,15.0080585479736,0.0,0.0,2.87293410301208,11.7067422866821,24.9971122741699,1.71052324771881,0.0,16.3323707580566,7.05539989471436,0.0316393189132214,0.0,5.94414329528809,-0.0131299579516053,0.00250134104862809,12.4567470550537,849.02001953125,82.0,-0.00530712259933352,1078.5830078125,0.329027146100998,5.10416650772095,4.03467750549316,0.0,0.622008442878723,1235.54272460938,2.83111119270325,3.39886808395386,4.7607423766749e-05,0.0,1686.6318359375,0.0,2.18593811988831,0.0,5.26933193206787,0.124002821743488,6.0,3.11453151702881,2.0,1.32471287250519,8.0,3.48781371116638,3.78969693183899,0.0,4.9586329460144,0.0,0.136082768440247,0.0,440.0
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.446958005428314,84.7399978637695,212.0,0.0340206921100616,21.0,0.0,0.0466586165130138,0.610212504863739,1.41068363189697,0.813741445541382,19.4033718109131,5.0,2.0,8.79843616485596,0.0,0.071328766644001,0.400000005960464,19.6020431518555,0.0,4.62946462631226,0.25,0.76761931180954,28.5116806030273,6.12046384811401,0.0,0.0,1.97442638874054,11.7067422866821,25.3171653747559,1.382115483284,0.0,22.1558494567871,7.25475883483887,0.378622680902481,0.0,5.33819723129272,-0.181241571903229,-0.102529749274254,12.4567470550537,436.059997558594,82.0,0.265766769647598,784.321105957031,0.175146132707596,5.10416650772095,4.48048782348633,0.0,0.457096874713898,903.4619140625,3.02972650527954,3.06155180931091,-0.218448951840401,0.0,1234.48657226562,1.0,2.23499155044556,0.666666686534882,3.95055055618286,0.0205692183226347,3.0,2.56341147422791,4.0,1.18882620334625,0.0,3.68636012077332,3.41278743743896,6.0,4.55300283432007,0.117851130664349,0.20412415266037,0.0,443.0
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.594116032123566,105.529998779297,634.0,0.127240225672722,50.0,2.0,0.225366085767746,3.41617727279663,3.27943897247314,4.41437005996704,34.7812728881836,0.0,2.0,18.0980606079102,0.333333343267441,0.301487296819687,0.0,33.8194770812988,0.531329274177551,9.88547706604004,2.00703620910645,4.11309099197388,52.1950569152832,11.9873542785645,1.0,4.0,5.98341417312622,21.9827632904053,60.7914581298828,3.81712508201599,0.0,57.5659294128418,12.9311943054199,1.01156651973724,3.0,10.9856805801392,-0.495826661586761,-0.0725586116313934,25.2622222900391,3157.080078125,150.0,-0.0712261125445366,1837.95202636719,0.788366436958313,10.0799999237061,7.80118894577026,0.0,1.71761679649353,2154.55126953125,5.25777769088745,4.67315101623535,0.242607608437538,0.0,3113.5244140625,0.0,3.21163606643677,2.60954189300537,5.91002893447876,0.592445373535156,0.0,8.18569850921631,8.0,2.50132727622986,2.0,12.3069381713867,7.52207231521606,4.0,14.1611413955688,0.19245009124279,0.383276641368866,3.0,2337.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,60.6300010681152,120.0,0.0,13.0,0.0,0.0,1.55616307258606,0.810617208480835,1.85827910900116,32.3282470703125,0.0,0.0,9.85902404785156,0.0,0.0,0.0,18.4596481323242,0.0,5.6350998878479,0.117851130664349,1.70772552490234,29.260311126709,2.48111128807068,1.0,3.0,3.27570009231567,9.56047821044922,30.0654010772705,2.03264260292053,1.0,21.4668483734131,4.52505731582642,0.125866040587425,0.0,3.05285143852234,-0.0807284787297249,0.0329166315495968,12.0,493.040008544922,48.0,-0.0232883598655462,1025.51806640625,0.252089321613312,6.50887584686279,1.92534029483795,0.0,0.730686962604523,1062.30139160156,5.32544374465942,0.897568464279175,-0.0205881763249636,0.0,1200.66345214844,0.0,0.40824830532074,0.0,0.333333343267441,0.167705103754997,0.0,1.40652620792389,5.0,0.272165536880493,1.0,1.65096294879913,1.81712055206299,0.0,1.36094164848328,0.0,0.0,0.0,224.0
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InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,76.75,43.0,0.0,8.0,1.0,0.0,0.224272325634956,0.5,0.167673379182816,10.6289024353027,0.0,1.0,4.45699596405029,0.0,0.0,1.0,8.74410152435303,0.0,2.10312223434448,0.16666667163372,0.0222663599997759,10.5189418792725,0.5,1.0,1.0,0.642584085464478,6.56891393661499,10.2421007156372,0.246172472834587,0.0,7.15830421447754,2.8205931186676,0.157892808318138,0.0,1.99156379699707,-0.112662121653557,0.091437041759491,8.0,140.050003051758,30.0,-0.0823924243450165,233.688842773438,0.0,3.9375,1.23148417472839,1.0,0.120710678398609,231.192886352539,2.8125,0.0,0.0246710982173681,0.0,247.551254272461,0.0,0.0,0.0,0.0,0.0158113874495029,0.0,1.13807117938995,2.0,0.0,0.0,1.30473780632019,0.333333343267441,0.0,0.333333343267441,0.0,0.0,0.0,67.0
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.538794755935669,84.1800003051758,336.0,0.0360843911767006,31.0,0.0,0.105281695723534,1.39629995822906,1.30274939537048,1.65788507461548,28.7566547393799,5.0,1.0,11.6722717285156,0.0,0.139730125665665,0.0,29.5572662353516,0.0,7.0481743812561,0.386082768440247,1.82573390007019,37.3574066162109,12.4941129684448,0.0,0.0,3.78441429138184,14.1125192642212,37.6894989013672,2.54605293273926,0.0,34.6864929199219,8.68543243408203,0.419694006443024,1.0,7.43196821212769,-0.197877764701843,-0.020996980369091,14.9173555374146,989.059997558594,106.0,-0.0616745948791504,1502.44970703125,0.647281646728516,6.40582704544067,6.147864818573,0.0,0.680281639099121,1761.67553710938,3.12244892120361,4.9868631362915,0.134021654725075,0.0,2485.67578125,0.0,3.53530144691467,0.200000002980232,5.97347211837769,0.120307885110378,6.0,3.28299021720886,1.0,2.58990573883057,8.0,4.85782194137573,2.72542452812195,0.0,6.48925924301147,0.096225045621395,0.343013048171997,1.0,806.0
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,52.9000015258789,63.0,0.0,6.0,1.0,0.0,0.157735019922256,0.288675129413605,0.111535504460335,10.2689142227173,0.0,1.0,4.87120962142944,0.0,0.0,1.0,8.5779161453247,0.0,2.46224331855774,0.0,0.0604902915656567,8.38411331176758,0.0,1.0,3.0,0.779219269752502,6.40577745437622,7.32864665985107,0.340360075235367,,5.0517430305481,2.65564846992493,0.147763907909393,0.0,1.74740028381348,-0.063737653195858,0.0357097610831261,8.0,233.039993286133,28.0,-0.0688305199146271,237.010757446289,0.0,5.14285707473755,0.75670999288559,1.0,0.141421362757683,226.8486328125,5.0,0.492799282073975,0.0510735474526882,0.0,218.666793823242,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.0,0.0,0.348461717367172,0.0,1.0,0.288675129413605,0.0,0.0,0.0,76.0
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0510310381650925,57.810001373291,110.0,0.0,17.0,0.0,0.0456435456871986,0.899712860584259,0.946923434734344,1.14263474941254,21.1082782745361,0.0,1.0,7.57979011535645,0.144337564706802,0.0306339431554079,0.0,22.97389793396,0.814325273036957,4.14844751358032,0.27629292011261,0.889906346797943,27.2957172393799,0.0,1.0,4.0,2.30001139640808,9.02709770202637,24.3644351959229,1.42065024375916,0.0,16.4278030395508,4.69607067108154,0.66655707359314,3.0,4.20612525939941,-0.601608991622925,0.486336141824722,10.0833330154419,544.059997558594,56.0,-0.214201137423515,389.048645019531,0.145783588290215,4.296875,2.62686228752136,0.0,0.345816493034363,427.469512939453,2.25,1.65775752067566,-0.268513828516006,0.0,549.478698730469,0.0,0.739198923110962,1.10520946979523,0.0,0.0750375315546989,0.0,2.53098368644714,4.0,0.450523793697357,0.0,3.33875107765198,0.0,0.0,2.81245803833008,0.0,0.102062076330185,0.0,190.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.474854648113251,144.710006713867,292.0,0.113077633082867,20.0,1.0,0.111281804740429,0.644113481044769,1.03745746612549,0.842595636844635,27.6655807495117,4.0,2.0,9.04774475097656,0.0,0.113859154284,0.458566069602966,24.6336917877197,0.0,5.20305967330933,0.25,0.737662374973297,34.6294898986816,6.06319618225098,0.0,0.0,2.49326467514038,12.2507123947144,28.6263103485107,1.73439431190491,0.0,28.0518188476562,7.15861511230469,0.490651518106461,0.0,5.67093706130981,-0.26998382806778,-0.0687616541981697,13.4320983886719,304.089996337891,84.0,0.266496360301971,940.749633789062,0.299924612045288,6.25,4.38314771652222,1.0,0.35037836432457,1084.03588867188,3.48444437980652,3.01582217216492,-0.261955767869949,0.0,1453.76782226562,1.0,2.28707909584045,0.721124768257141,2.52506470680237,0.0239986199885607,3.0,2.32489705085754,2.0,1.37520980834961,0.0,3.03617382049561,0.0,4.0,3.48097133636475,0.235702261328697,0.287457466125488,0.0,578.0
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.117851130664349,65.3399963378906,171.0,0.0,14.0,1.0,0.0277777779847383,0.292522490024567,0.81649661064148,0.36137717962265,15.2689142227173,2.0,0.0,7.37196969985962,0.0,0.0252291187644005,0.0,14.4948320388794,0.0,3.99487996101379,0.0,0.321113467216492,18.7955665588379,6.74402570724487,0.0,1.0,1.42805981636047,9.6817979812622,15.4948320388794,0.93787944316864,0.0,13.4948320388794,5.30497550964355,0.281137883663177,1.0,3.46798777580261,-0.185910761356354,0.053479727357626,11.0769233703613,469.040008544922,58.0,-0.00546349631622434,612.173522949219,0.132687419652939,5.671875,2.83077645301819,0.0,0.207276418805122,660.262329101562,4.15224933624268,2.06282901763916,-0.0180514510720968,0.0,806.160461425781,0.0,1.10268676280975,0.142857149243355,0.965489387512207,0.0,4.0,1.07524120807648,2.0,0.840018510818481,6.0,1.62162148952484,0.57235711812973,0.0,1.81219387054443,0.0,0.0833333358168602,0.0,280.0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,1.60370373725891,,762.0,0.0867033451795578,71.0,2.0,0.384256362915039,5.95402526855469,3.29683494567871,10.7455549240112,36.6468124389648,0.0,2.0,19.3804264068604,0.278838753700256,0.926156997680664,0.0,38.6567344665527,0.5,12.3069734573364,1.59919655323029,15.4995212554932,63.423755645752,25.1329002380371,0.0,8.0,9.6403522491455,22.8885402679443,78.5265960693359,8.25800037384033,0.0,81.5191421508789,14.7850160598755,0.768288135528564,2.0,13.5930318832397,-0.299510478973389,-0.148866072297096,23.7283954620361,4192.06005859375,188.0,0.0683135539293289,2860.12353515625,3.65960550308228,8.29369831085205,12.3924255371094,0.0,2.25624179840088,3650.84497070312,3.22222232818604,10.5872917175293,0.0495181567966938,0.0,6008.17041015625,0.0,8.17338466644287,1.48225665092468,10.2642030715942,1.00078225135803,0.0,9.07065677642822,5.0,6.52989435195923,5.0,17.7277679443359,5.5061936378479,9.0,28.1064052581787,0.142258897423744,0.605919063091278,6.0,2570.0
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,98.2289352416992,0.0,0.0,5.6391658782959,0.0,0.0,0.0,16.2570877075195,0.0,2.92244052886963,0.0,0.0,83.5319900512695,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.0,0.0,1.73205077648163,0.113729648292065,0.0,0.0,-0.084744393825531,0.0278795715421438,4.0,4.03000020980835,12.0,0.0,284.861633300781,0.0,1.33333337306976,0.0,0.0,2.5250928401947,242.417053222656,4.15879011154175,0.0,0.0,0.0,168.016525268555,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.284517794847488,77.3399963378906,240.0,0.0,18.0,0.0,0.0555555559694767,0.897750914096832,0.98559856414795,1.01845073699951,21.847728729248,4.0,0.0,8.99824714660645,0.0,0.100116394460201,0.0,19.6719417572021,0.0,5.44482946395874,0.0,1.23275125026703,28.3438816070557,12.3619976043701,0.0,0.0,3.01163721084595,10.6733617782593,25.3438816070557,2.02431726455688,0.0,15.6719408035278,6.48749780654907,0.0403576269745827,0.0,4.93752384185791,-0.0137823885306716,-0.00323288724757731,11.484375,574.030029296875,74.0,-0.00263429433107376,1104.96435546875,0.476289659738541,5.36507940292358,3.60103964805603,0.0,0.600698351860046,1239.86193847656,3.5,3.21497464179993,-0.016160037368536,0.0,1581.14050292969,0.0,1.65425360202789,0.0,1.53261888027191,0.0,8.0,1.62954914569855,0.0,1.06531405448914,12.0,1.96420383453369,0.0,0.0,2.76322031021118,0.0,0.16666667163372,0.0,404.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.301472395658493,38.689998626709,151.0,0.0294627826660872,17.0,1.0,0.0580769516527653,0.603998422622681,0.735702276229858,0.697288453578949,15.3234071731567,3.0,0.0,7.06467485427856,0.0,0.061677772551775,0.0,15.6604595184326,0.5,4.01208829879761,0.201184466481209,0.635595858097076,21.7670211791992,9.72190475463867,0.0,1.0,1.96140730381012,9.25914859771729,19.3246440887451,1.23318195343018,0.0,13.6604595184326,5.40972709655762,0.38530245423317,2.0,4.77893209457397,-0.269063860177994,0.0828628167510033,9.55102062225342,420.029998779297,66.0,0.0217187218368053,673.000671386719,0.21534937620163,4.02216053009033,3.5890052318573,0.0,0.288611769676208,770.127380371094,1.91999995708466,2.52724933624268,-0.0648484751582146,0.0,1032.09631347656,0.0,1.75920295715332,0.365148365497589,2.94168281555176,0.0387340895831585,3.0,1.98881256580353,0.0,1.22914946079254,6.0,2.75419497489929,1.09204828739166,1.0,3.0659646987915,0.117851130664349,0.234708055853844,1.0,241.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,12.8900003433228,36.0,0.0,3.0,0.0,0.0286887660622597,0.0,0.0,0.0,6.35998821258545,0.0,0.0,3.33396482467651,0.0,0.0,0.0,6.33237028121948,0.0,1.84973108768463,0.0,0.0,6.33237028121948,0.0,0.0,0.0,0.566487431526184,4.24264049530029,3.16618514060974,0.312602013349533,0.0,0.0,2.12132024765015,0.0791397169232368,0.0,1.5,-0.0437007546424866,0.000813454913441092,4.16666650772095,91.0100021362305,24.0,0.00331744039431214,211.321029663086,0.0,2.22222232818604,1.06066012382507,0.0,0.0,211.235198974609,1.33333337306976,0.75,0.0,0.0,211.081634521484,0.0,0.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,27.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.131445854902267,34.1399993896484,76.0,0.0,12.0,0.0,0.0277777779847383,0.463156819343567,0.705118358135223,0.491504997014999,11.9089260101318,2.0,2.0,5.57311105728149,0.0,0.0402003787457943,0.0,11.2731170654297,0.0,2.91610550880432,0.232307806611061,0.390184938907623,14.7710237503052,4.29827976226807,0.0,0.0,1.31215047836304,7.56047773361206,13.8269233703613,0.768270313739777,0.0,10.1587371826172,4.16961240768433,0.0564448907971382,0.0,3.03412985801697,-0.00296586193144321,-0.0134109333157539,8.10000038146973,199.029998779297,46.0,-0.00380472932010889,416.365631103516,0.0327086187899113,3.40828394889832,2.33534574508667,0.0,0.246155083179474,455.863525390625,1.99111115932465,1.34171581268311,-0.00809740088880062,0.0,567.701110839844,1.0,0.565641164779663,0.0,1.0,0.0480260848999023,4.0,1.49826681613922,1.0,0.240562617778778,5.0,2.17455840110779,1.41421353816986,0.0,2.13370633125305,0.0,0.0833333358168602,0.0,114.0
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,133.774276733398,0.0,0.0,6.46923351287842,0.0,0.0,0.0,19.9580268859863,0.0,3.40168023109436,0.0,0.0,132.774276733398,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,0.0,0.0,1.73205077648163,0.0976382568478584,0.0,0.0,-0.073228694498539,0.0244095642119646,4.0,4.03000020980835,12.0,0.0,347.385314941406,0.0,1.33333337306976,0.0,0.0,4.37358903884888,296.05615234375,,0.0,0.0,0.0,204.55891418457,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.125,,34.0,0.125156536698341,4.0,0.0,0.102189891040325,0.403014659881592,1.20710682868958,0.446163654327393,15.4511604309082,0.0,2.0,4.21317529678345,0.25,0.0208594240248203,0.0,16.6710758209229,0.0,2.96380305290222,0.0,0.0834376960992813,16.9913463592529,0.0,0.0,3.0,1.5402774810791,5.3284273147583,5.32836771011353,1.02061414718628,0.0,0.0,3.37132024765015,0.27516970038414,1.0,1.95710682868958,-0.162889316678047,0.111723847687244,5.14285707473755,127.040000915527,34.0,-0.0864193812012672,355.687530517578,0.0,1.5,1.33210682868958,0.0,0.365569025278091,378.366729736328,1.1851851940155,0.5,0.0,0.0,506.468109130859,0.0,0.0,1.0,0.0,0.0,0.0,1.20710682868958,2.0,0.0,0.0,1.45710682868958,0.0,1.0,0.5,0.125,0.25,0.0,39.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.184195280075073,77.7600021362305,157.0,0.0,15.0,3.0,0.0240562614053488,0.391465961933136,1.08377695083618,0.371276557445526,16.0978755950928,3.0,1.0,6.63664054870605,0.0,0.0354054644703865,0.0,14.3283681869507,0.0,3.52366209030151,0.16666667163372,0.387579053640366,19.7670211791992,9.3907413482666,0.0,0.0,1.4178307056427,9.8449354171753,17.7670211791992,0.811644434928894,0.0,11.6604595184326,5.60484266281128,0.318831235170364,0.0,3.85904479026794,-0.13157656788826,-0.0491743870079517,11.0769233703613,285.040008544922,60.0,0.0268169119954109,593.827270507812,0.0839137211441994,5.02422142028809,2.49027848243713,0.0,0.27802911400795,652.186828613281,3.70370364189148,2.07856464385986,0.0216596145182848,0.0,816.09326171875,0.0,1.142218708992,0.0,2.10257887840271,0.0166666675359011,3.0,1.8026887178421,0.0,0.638022303581238,7.0,1.80753147602081,0.0,0.0,2.51422595977783,0.0,0.0680413842201233,0.0,270.0
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.125,68.5400009155273,85.0,0.0,14.0,0.0,0.0277777779847383,1.03398418426514,1.71957874298096,1.31968402862549,19.036678314209,2.0,2.0,6.57035779953003,0.288675129413605,0.0518641658127308,0.0,19.8960475921631,0.0,3.96952366828918,0.436886727809906,1.09015297889709,22.0513401031494,4.29827976226807,0.0,0.0,2.00207042694092,8.48312759399414,20.670093536377,1.31685650348663,0.0,15.1608924865723,5.23425960540771,0.169199109077454,0.0,3.22385358810425,-0.0841917917132378,0.00404110085219145,9.09090900421143,290.040008544922,54.0,0.00722408667206764,761.375793457031,0.0912318602204323,3.1640625,2.60283207893372,0.0,0.629570722579956,843.058532714844,2.21453285217285,1.44946920871735,-0.0117917191237211,0.0,1152.40539550781,0.0,0.643283069133759,0.0,1.0,0.15211795270443,4.0,2.20162796974182,1.0,0.291666656732559,5.0,3.56146049499512,1.41421353816986,0.0,3.7814040184021,0.0,0.0833333358168602,0.0,144.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.19001992046833,41.4599990844727,240.0,0.0,18.0,0.0,0.0598527938127518,0.392278760671616,0.61237245798111,0.454688489437103,16.4944458007812,3.0,1.0,8.05161476135254,0.0,0.0423489958047867,0.0,17.0520210266113,0.0,4.63823175430298,0.0,0.462386935949326,21.3292026519775,10.1704950332642,0.0,0.0,2.03517818450928,10.5102252960205,19.6612949371338,1.29377436637878,0.0,14.1627397537231,6.0347375869751,0.073395237326622,0.0,4.93508815765381,-0.00834529846906662,-0.0181333404034376,11.484375,466.029998779297,72.0,-0.00537424627691507,813.424011230469,0.18889881670475,5.91499996185303,3.76968121528625,1.0,0.241202265024185,907.79736328125,3.5,3.02161502838135,-0.0232508424669504,0.0,1140.24304199219,0.0,1.68752896785736,0.0,0.965489387512207,0.0,9.0,1.30585181713104,0.0,1.10703253746033,12.0,1.79898548126221,0.0,0.0,2.14255714416504,0.0,0.185395404696465,0.0,408.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.332864671945572,83.0800018310547,145.0,0.0527046285569668,20.0,1.0,0.102627165615559,1.07209658622742,0.95430064201355,1.40965557098389,17.3488788604736,0.0,1.0,8.50612354278564,0.0,0.119389027357101,2.49804949760437,16.7412128448486,0.0,4.26829099655151,0.298720806837082,1.46473157405853,22.3222961425781,1.31037068367004,2.0,1.0,2.34876751899719,10.7151784896851,24.1250953674316,1.54638803005219,0.0,23.8999347686768,5.56690359115601,0.391011476516724,0.0,4.78266382217407,-0.272973328828812,0.100071474909782,12.0714282989502,659.070007324219,66.0,-0.01543696410954,736.0771484375,0.0968829467892647,5.18559551239014,3.48384523391724,2.0,0.504850447177887,841.888000488281,2.53439998626709,2.33338594436646,0.019749078899622,0.333333343267441,1151.95495605469,0.0,1.23774707317352,0.0,2.38110160827637,0.11761175096035,0.0,2.49289393424988,1.0,0.485082000494003,0.0,4.02668571472168,3.22147059440613,1.0,5.20361995697021,0.096225045621395,0.207336157560349,2.0,290.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,14.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,90.5161819458008,0.0,0.0,5.34213542938232,0.0,0.0,0.0,14.3053512573242,0.0,3.27746033668518,0.0,0.0,13.3053512573242,0.0,0.0,2.0,1.92857146263123,3.41421365737915,44.2580909729004,0.0,0.0,0.0,1.0,0.0663592517375946,0.0,0.5,-0.0165898129343987,-0.0331796258687973,4.0,37.0200004577637,10.0,0.0165898129343987,231.67333984375,0.0,3.0,0.0,0.0,0.0,184.801040649414,4.0,0.0,0.0,0.0,111.886520385742,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,10.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,29.0,0.0,4.0,0.0,0.0,0.742307484149933,0.288675129413605,0.420848786830902,29.1382598876953,0.0,0.0,5.39324426651001,0.0,0.0,0.0,10.8552122116089,0.0,3.07471776008606,0.0,0.0,12.8069496154785,2.0,0.0,2.0,1.70443499088287,4.99156379699707,23.3289813995361,0.371153742074966,3.0,8.71275329589844,1.92166829109192,0.149364098906517,0.0,1.39384686946869,-0.0248940158635378,-0.0746820494532585,6.0,70.0299987792969,20.0,-3.46944695195361e-18,310.086273193359,0.0,3.20000004768372,0.288675129413605,0.0,0.327326834201813,289.183959960938,3.0,0.0,0.0248940158635378,0.0,263.730133056641,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,2.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,1.0,31.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.19001992046833,21.7600002288818,134.0,0.0,10.0,0.0,0.0561312772333622,0.174792468547821,0.40824830532074,0.175430983304977,12.5489377975464,1.0,0.0,6.19481182098389,0.0,0.0408723466098309,0.0,13.3283681869507,0.333333343267441,3.74435687065125,0.0,0.175288170576096,13.3283681869507,5.79553556442261,0.0,2.0,1.41479992866516,7.51866149902344,11.7707452774048,0.802116632461548,0.0,7.66418409347534,4.52476167678833,0.332309752702713,2.0,3.11615633964539,-0.144942864775658,-0.0865999087691307,7.63888883590698,374.019989013672,54.0,0.081031359732151,466.648834228516,0.104887083172798,3.59999990463257,2.23589444160461,0.0,0.185892507433891,513.386840820312,2.5,1.68728744983673,-0.00725120911374688,0.0,542.556518554688,0.0,0.877930760383606,0.0,0.333333343267441,0.0,5.0,0.577350258827209,2.0,0.518728733062744,6.0,0.676977038383484,0.0,1.0,0.786566078662872,0.0,0.185395404696465,1.0,173.0
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.184195280075073,84.8099975585938,103.0,0.0,12.0,1.0,0.0144337564706802,0.347735911607742,0.78147441148758,0.562226474285126,18.6221981048584,3.0,0.0,7.17484521865845,0.0,0.0360260978341103,0.0,13.666618347168,0.0,3.92686486244202,0.0,0.506179809570312,19.9710292816162,4.24583578109741,0.0,2.0,1.46000862121582,8.26758480072021,16.5023097991943,1.08458745479584,0.0,17.113899230957,4.57215070724487,0.214425042271614,0.0,2.9730658531189,-0.158298835158348,0.106770150363445,9.09090900421143,331.040008544922,50.0,-0.0777667835354805,607.968994140625,0.0703119933605194,4.13265323638916,2.75758361816406,0.0,0.283186197280884,654.817016601562,2.84444451332092,1.56730246543884,0.0244564302265644,0.0,804.480102539062,0.0,1.09929239749908,0.0,1.5,0.0,1.0,1.04670643806458,1.0,0.260491460561752,2.0,2.01430463790894,0.711378633975983,2.0,2.10376572608948,0.0,0.0680413842201233,0.0,158.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.184195280075073,35.25,84.0,0.0,12.0,0.0,0.0240562614053488,0.464345902204514,0.6910440325737,0.529958724975586,11.1344566345215,3.0,0.0,6.21764945983887,0.0,0.0477660782635212,0.0,10.8303689956665,0.0,3.1390814781189,0.117851130664349,0.466113746166229,13.9965543746948,5.85380077362061,0.0,0.0,1.3852037191391,7.56047773361206,13.5500202178955,0.853774070739746,0.0,7.83064794540405,4.06383609771729,0.1712396889925,1.0,3.13352584838867,-0.0904800891876221,-0.0292728636413813,8.10000038146973,351.019989013672,46.0,0.0512384288012981,493.043334960938,0.0253119710832834,3.40828394889832,2.33458280563354,0.0,0.308925569057465,535.8583984375,1.99111115932465,1.39430165290833,-0.00884069968014956,0.0,677.41455078125,0.0,0.830066502094269,0.0,1.65096366405487,0.0196418557316065,3.0,1.40924251079559,1.0,0.144337564706802,5.0,1.94750583171844,2.24957680702209,0.0,2.06838130950928,0.0,0.0680413842201233,0.0,116.0
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,102.690002441406,116.0,0.0,13.0,0.0,0.0,0.257740557193756,0.810617208480835,0.270169079303741,16.123348236084,0.0,3.0,6.48059940338135,0.0,0.0,2.37841415405273,14.0451154708862,0.0,3.21827077865601,0.117851130664349,0.210943922400475,17.179573059082,0.81649661064148,1.0,2.0,0.989272713661194,9.56047821044922,16.4330615997314,0.549440860748291,0.0,17.6776180267334,4.56383609771729,0.153768226504326,0.0,2.83177065849304,-0.0882842466235161,0.0963400676846504,12.0,268.079986572266,48.0,-0.135909050703049,402.640899658203,0.020412415266037,6.50887584686279,2.19782185554504,1.0,0.163880184292793,417.653106689453,5.32544374465942,1.03780853748322,0.073542520403862,0.333333343267441,473.449920654297,1.0,0.396574229001999,0.0,0.0,0.0176776703447104,0.0,1.2741539478302,2.0,0.136082768440247,0.0,1.91036438941956,0.25,1.0,1.83604872226715,0.0,0.0,0.0,217.0
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,76.75,63.0,0.0,9.0,1.0,0.0,0.203561648726463,0.5,0.179245501756668,11.6289024353027,0.0,1.0,5.16410255432129,0.0,0.0,1.0,9.74410152435303,0.0,2.60312223434448,0.16666667163372,0.110408402979374,11.5189418792725,0.81649661064148,1.0,2.0,0.778459012508392,7.27602100372314,11.4082860946655,0.397199749946594,0.0,9.32448959350586,3.20102000236511,0.157817736268044,0.0,2.12665247917175,-0.112797528505325,0.0917201563715935,9.0,217.050003051758,34.0,-0.083023726940155,293.121551513672,0.0,4.83950614929199,1.37965285778046,1.0,0.120710678398609,292.02001953125,3.55555558204651,0.537457466125488,0.0258188657462597,0.0,312.041687011719,0.0,0.0,0.0,0.0,0.0158113874495029,0.0,1.08925569057465,2.0,0.0,0.0,1.20710682868958,0.25,1.0,0.804737865924835,0.0,0.0,0.0,96.0
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.494860619306564,23.5499992370605,161.0,0.040824830532074,20.0,0.0,0.150803759694099,1.11554861068726,0.941632390022278,1.42955577373505,15.4944448471069,1.0,1.0,8.47388362884521,0.0,0.161230936646461,0.0,16.3568210601807,0.0,4.80658578872681,0.334355771541595,1.57147467136383,23.3812255859375,6.64172744750977,2.0,1.0,2.66039371490479,10.1293916702271,22.0485763549805,1.7396684885025,0.0,17.8269233703613,6.024827003479,0.227519884705544,0.0,5.09948778152466,-0.0806781351566315,-0.0755513608455658,10.5155553817749,659.030029296875,72.0,0.0758760347962379,858.290710449219,0.23628006875515,4.24489784240723,4.26877164840698,0.0,0.48712956905365,996.012573242188,2.02040815353394,2.95054340362549,-0.0339971259236336,1.0,1381.72375488281,0.0,1.43420565128326,0.0,1.31037068367004,0.141617596149445,5.0,2.41709804534912,1.0,0.939397633075714,6.0,4.08954620361328,2.44948983192444,2.0,5.36087369918823,0.078567422926426,0.383125245571136,1.0,284.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.348461717367172,114.540000915527,531.0,0.0,33.0,2.0,0.0535190440714359,1.62367284297943,1.58041763305664,2.15419459342957,40.8293952941895,3.0,0.0,15.3626708984375,0.0,0.141539007425308,0.0,32.2849731445312,0.0,9.23006629943848,0.232307806611061,2.43075942993164,46.3916473388672,11.4985065460205,0.0,4.0,4.89977693557739,17.5267333984375,47.460319519043,3.43097805976868,1.0,48.7376441955566,10.1321659088135,0.514551281929016,0.0,7.76786422729492,-0.298069924116135,0.0763043835759163,20.3136005401611,1752.07995605469,116.0,-0.0740996673703194,1750.42810058594,0.865180850028992,10.222222328186,5.99651432037354,2.0,0.89188665151596,1975.638671875,6.68244552612305,4.55765247344971,-0.0252956040203571,0.0,2582.20556640625,0.0,2.96308016777039,0.0,6.06963872909546,0.104443646967411,3.0,3.09129285812378,6.0,2.03636264801025,4.0,4.48162126541138,3.82938742637634,1.0,5.8220682144165,0.0,0.136082768440247,2.0,1525.0
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.352613568305969,41.4599990844727,329.0,0.0,28.0,0.0,0.080686129629612,0.745965301990509,0.878658592700958,0.98060119152069,20.4944458007812,3.0,1.0,10.2063150405884,0.0,0.0878422856330872,0.0,22.024450302124,0.0,6.05005502700806,0.219821989536285,1.0947870016098,29.6612949371338,16.1034393310547,0.0,0.0,2.93416380882263,13.0791397094727,30.7133178710938,1.98358881473541,0.0,24.7133178710938,8.00826644897461,0.189789593219757,0.0,6.87450885772705,-0.0334065705537796,-0.104831598699093,13.9591836929321,747.030029296875,98.0,0.0234450977295637,1242.86437988281,0.346557676792145,6.63520431518555,5.67401075363159,1.0,0.353662729263306,1440.42468261719,3.36596059799194,4.69510936737061,0.0376148112118244,0.0,1940.42651367188,0.0,2.88429403305054,0.0,4.50879764556885,0.0533698499202728,9.0,2.31900024414062,0.0,2.0200366973877,14.0,3.74314045906067,0.0,0.0,5.22519826889038,0.0,0.240950956940651,0.0,722.0
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0589255653321743,20.2299995422363,69.0,0.0,9.0,1.0,0.0320750139653683,0.399440497159958,0.5,0.343092858791351,9.77446937561035,1.0,0.0,5.41131544113159,0.0,0.0185185186564922,0.0,9.33209228515625,0.0,3.03490781784058,0.16666667163372,0.266293674707413,11.6641836166382,4.74510288238525,0.0,0.0,1.28197705745697,6.69023466110229,9.66418361663818,0.731555283069611,0.0,5.66418409347534,3.6421070098877,0.0800809487700462,0.0,2.59263896942139,-0.0296673346310854,-0.0110159926116467,7.11111116409302,289.010009765625,40.0,0.000553774007130414,423.320892333984,0.0536005049943924,3.23966932296753,1.80083346366882,0.0,0.225324496626854,451.376800537109,2.0,1.25044357776642,8.55612524901517e-05,0.0,533.544982910156,0.0,0.451184451580048,0.0,1.0,0.0430331490933895,5.0,1.04044008255005,1.0,0.235702261328697,5.0,1.05473780632019,1.41421353816986,1.0,1.04044008255005,0.0,0.102062076330185,1.0,88.0
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,1.16455733776093,71.0599975585938,371.0,0.162714943289757,44.0,0.0,0.263788491487503,2.01895928382874,1.71298611164093,3.26357293128967,27.6468143463135,5.0,2.0,12.4051551818848,0.0,0.357752442359924,0.0,30.3209190368652,1.51622176170349,7.66728591918945,0.563091933727264,3.96599912643433,47.8661346435547,16.7302055358887,0.0,2.0,5.1489052772522,15.7148141860962,50.6418380737305,4.142991065979,0.0,53.1858177185059,10.5820302963257,0.874386966228485,4.0,9.92727088928223,-0.426560372114182,0.162557229399681,15.2702331542969,1175.06005859375,138.0,-0.390155106782913,1635.28662109375,1.29783916473389,5.5,9.53385257720947,0.0,0.797630667686462,2078.9736328125,2.08284020423889,7.65975141525269,0.457783937454224,0.0,3283.14013671875,0.0,6.33019351959229,1.44741547107697,21.3672943115234,0.200447961688042,1.0,4.77183055877686,1.0,5.1583833694458,2.0,9.372727394104,2.4911732673645,6.0,13.8004693984985,0.29264360666275,0.661460280418396,4.0,999.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,62.6835975646973,0.0,0.0,4.80909824371338,0.0,0.0,0.0,12.5561504364014,0.0,2.4432008266449,0.0,0.0,47.9866561889648,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,2.0,0.0,1.73205077648163,0.129209727048874,0.0,0.0,-0.09635528922081,0.031750425696373,4.0,4.03000020980835,12.0,0.0,228.361831665039,0.0,1.33333337306976,0.0,0.0,1.4578629732132,194.132553100586,,0.0,0.0,0.0,135.155410766602,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.446958005428314,,212.0,0.0340206921100616,21.0,0.0,0.0528985671699047,0.555858373641968,1.41068363189697,0.679596126079559,20.4833354949951,2.0,2.0,7.9040093421936,0.0,0.0679118558764458,0.536342144012451,20.2667827606201,0.0,4.27371263504028,0.25,0.654629647731781,30.0068664550781,3.99735641479492,0.0,0.0,1.90440988540649,11.7067422866821,26.1480922698975,1.25967276096344,0.0,23.4019985198975,7.25475883483887,0.464304894208908,0.0,5.33819723129272,-0.300445646047592,0.0971638187766075,12.4567470550537,385.089996337891,82.0,0.115901544690132,792.083618164062,0.167927950620651,5.10416650772095,4.48048782348633,0.0,0.355182588100433,919.382995605469,3.02972650527954,3.06155180931091,-0.267196416854858,0.0,1258.06823730469,1.0,2.23499155044556,0.666666686534882,3.95055055618286,0.0257944501936436,2.0,2.56341147422791,2.0,1.18882620334625,0.0,3.68636012077332,0.0,3.0,4.55300283432007,0.117851130664349,0.20412415266037,1.0,443.0
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,45.3400001525879,34.0,0.0,6.0,0.0,0.0,0.538770139217377,1.20710682868958,0.248858496546745,14.9738206863403,0.0,1.0,4.89590072631836,0.25,0.0,0.0,15.5487785339355,0.5,2.30964756011963,0.0,0.0,14.4773626327515,0.0,0.0,0.0,0.995433986186981,5.91421365737915,7.32836771011353,0.11185934394598,0.0,1.0,2.87132024765015,0.423558920621872,2.0,1.91421353816986,-0.336556941270828,0.242875069379807,7.0,183.039993286133,28.0,-0.152551680803299,111.335556030273,0.0,2.34375,0.25,0.0,0.381244421005249,106.816329956055,2.66666674613953,0.0,0.0344540998339653,0.0,121.275115966797,0.0,0.0,1.0,0.0,0.0,0.0,1.70710682868958,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,27.1382598876953,0.0,0.0,3.97903060913086,0.0,0.0,0.0,8.85521221160889,0.0,1.96396100521088,0.0,0.0,26.1382598876953,0.0,0.0,0.0,0.0,3.5773503780365,0.0,0.0,3.0,0.0,1.73205077648163,0.146240457892418,0.0,0.0,-0.109680347144604,0.0365601144731045,4.0,4.03000020980835,12.0,0.0,177.885971069336,0.0,1.33333337306976,0.0,0.0,0.841697573661804,151.20263671875,,0.0,0.0,0.0,105.975578308105,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,9.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,32.6699981689453,237.0,0.0,12.0,0.0,0.0,0.157735019922256,0.288675129413605,0.111535504460335,15.4944448471069,0.0,1.0,9.66663646697998,0.0,0.0,1.0,14.2458248138428,0.0,5.85312223434448,0.0,0.0788675099611282,14.0520219802856,0.0,1.0,9.0,2.47465872764587,10.6484184265137,12.9965543746948,1.51533627510071,0.0,10.6644620895386,4.77696895599365,0.0618683211505413,0.0,3.24740028381348,-0.0366798937320709,0.0339780114591122,14.0,1187.03002929688,52.0,-0.0256960652768612,615.350280761719,0.348252266645432,11.0769233703613,1.83080685138702,1.0,0.141421362757683,600.62890625,11.0,1.16957592964172,-0.00233474373817444,0.0,588.972717285156,0.0,0.738626778125763,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.459787994623184,0.0,0.348461717367172,0.0,8.0,0.246399641036987,0.0,0.0,0.0,435.0
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,2.27339005470276,147.880004882812,356.0,0.143905058503151,49.0,1.0,0.58327841758728,2.75357437133789,2.37026929855347,4.53292608261108,29.3122978210449,0.0,2.0,13.2510347366333,0.0680413842201233,0.980404198169708,0.333333343267441,30.4879398345947,0.25,7.63234901428223,0.983764111995697,6.02814149856567,47.2551765441895,6.89236164093018,1.0,2.0,5.30238199234009,17.3863868713379,57.165340423584,4.19048261642456,0.0,56.5798225402832,11.0792541503906,0.850003778934479,2.0,10.0579414367676,-0.452351659536362,0.0671673864126205,17.4156379699707,1473.08996582031,142.0,0.0280036497861147,1848.38940429688,1.3911064863205,5.75,8.63603973388672,0.0,1.10323464870453,2383.8544921875,2.19809699058533,7.38221883773804,-0.126031562685966,0.0,3744.2587890625,0.0,5.94660329818726,1.31556057929993,16.2191200256348,0.352926284074783,0.0,6.40712785720825,3.0,4.49699115753174,4.0,11.5166835784912,5.13514757156372,3.0,18.1537322998047,0.206930264830589,1.08718776702881,3.0,1115.0
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0721687823534012,57.9700012207031,60.0,0.0,7.0,0.0,0.136930644512177,0.182246178388596,0.20412415266037,0.280940115451813,15.6221981048584,0.0,1.0,5.35584735870361,0.0,0.0612372420728207,1.0,12.585394859314,0.0,3.7470805644989,0.0,0.315659642219543,13.5577774047852,0.0,1.0,4.0,2.04544568061829,5.81999111175537,10.1100187301636,1.51918494701385,,5.77764797210693,2.91228413581848,0.0928518250584602,0.0,2.30209517478943,-0.0431623421609402,-0.00900765787810087,6.125,200.039993286133,34.0,0.0120705673471093,418.847747802734,0.0500000007450581,3.11111116409302,1.59538793563843,1.0,0.100000001490116,436.269897460938,1.79999995231628,1.10517168045044,-0.0241726636886597,0.0,484.657897949219,0.0,0.348461717367172,0.0,0.0,0.0,0.0,0.492799282073975,4.0,0.144337564706802,0.0,0.594861328601837,0.0,0.0,0.492799282073975,0.0,0.102062076330185,0.0,64.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,24.0,0.0,4.0,0.0,0.0,0.0539949238300323,0.666666686534882,0.0,12.0081768035889,0.0,0.0,2.5118579864502,0.0,0.0,0.0,7.32714033126831,0.0,1.0059289932251,0.333333343267441,0.0,11.3312282562256,0.0,0.0,0.0,0.142857149243355,5.154700756073,10.0081768035889,0.0,0.0,0.0,2.48803377151489,0.3345066010952,0.0,1.33333337306976,-0.111502200365067,-0.1672533005476,6.0,5.03999996185303,22.0,0.111502200365067,55.0831069946289,0.0,2.22222232818604,0.0,0.0,0.0714285746216774,52.2674255371094,3.0,0.0,0.0,0.0,53.1347694396973,0.0,0.0,0.0,1.0,0.00510204071179032,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.897162735462189,404.420013427734,2704.0,0.0,114.0,4.0,0.125863581895828,4.83128023147583,8.67250442504883,6.02508497238159,99.0624465942383,14.0,10.0,32.1336059570312,1.15470051765442,0.273863315582275,0.0,106.065574645996,0.142857149243355,19.4122619628906,2.47303819656372,7.38324213027954,133.952713012695,37.7282447814941,0.0,0.0,10.6432332992554,44.2749290466309,148.746276855469,7.37206745147705,0.0,164.513732910156,29.3182983398438,1.54294872283936,2.0,22.0939540863037,-0.630253970623016,-0.0371072590351105,49.4343185424805,5109.259765625,334.0,-0.122197970747948,5283.80859375,2.21138381958008,19.0768928527832,18.5755004882812,2.0,2.8212103843689,6368.69580078125,11.0048208236694,15.7927083969116,-0.0319770239293575,0.0,9619.6357421875,0.0,11.3822622299194,2.41305565834045,0.0,0.536275088787079,10.0,14.3786478042603,0.0,9.72194004058838,26.0,21.7000999450684,5.05966854095459,0.0,32.5541152954102,0.0,0.33791571855545,0.0,18484.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,25.7800006866455,29.0,0.0721687823534012,2.0,0.0,0.0721687823534012,0.20412415266037,0.288675129413605,0.216506347060204,6.71997594833374,0.0,0.0,3.99156379699707,0.0,0.0,0.0,6.66474103927612,0.0,2.36180734634399,0.0,0.0,8.02472877502441,1.0,0.0,2.0,1.02604758739471,4.40577745437622,2.0,0.649519026279449,0.0,0.0,2.38962864875793,0.126900359988213,0.0,1.64384686946869,-0.0846203714609146,0.0128357857465744,4.16666650772095,226.020004272461,26.0,0.00833440199494362,240.728927612305,0.0,1.63265311717987,1.12993609905243,0.0,0.144337564706802,249.101669311523,0.979591846466064,0.288675129413605,0.0,0.0,279.905395507812,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,4.0,0.0,0.0,0.433012694120407,1.0,0.0,0.0,0.144337564706802,0.144337564706802,1.0,26.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,32.6699981689453,36.0,0.0,6.0,0.0,0.0,0.240824833512306,0.20412415266037,0.181649655103683,8.49444484710693,0.0,1.0,4.71688890457153,0.0,0.0,1.0,7.24582433700562,0.0,2.42924332618713,0.0,0.0,7.21820688247681,0.0,1.0,2.0,0.845526337623596,5.69867038726807,6.99655437469482,0.339076846837997,,3.66418385505676,2.09077024459839,0.0585289783775806,0.0,1.73205077648163,-0.0320381671190262,0.0282179713249207,7.0,214.029998779297,24.0,-0.0203725434839725,213.901000976562,0.0,4.16666650772095,0.866025388240814,1.0,0.100000001490116,201.253967285156,2.66666674613953,0.0,-0.00507174944505095,0.0,194.227340698242,0.0,0.0,0.0,0.0,0.0,0.0,0.61237245798111,4.0,0.0,0.0,0.61237245798111,0.0,0.0,0.0,0.0,0.0,0.0,48.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,24.0,0.0,4.0,0.0,0.0,1.4578629732132,0.666666686534882,0.0,36.8510131835938,0.0,0.0,5.53557348251343,0.0,0.0,0.0,12.8069496154785,0.0,2.51778674125671,0.333333343267441,0.0,29.2324562072754,0.0,0.0,0.0,1.28571426868439,5.154700756073,34.8510131835938,0.0,4.0,0.0,2.48803377151489,0.134521722793579,0.0,1.33333337306976,-0.0448405742645264,-0.0672608613967896,6.0,5.03999996185303,22.0,0.0448405742645264,374.542022705078,0.0,2.22222232818604,0.0,0.0,0.642857134342194,360.666381835938,3.0,0.0,0.0,0.0,356.131713867188,0.0,0.0,0.0,1.0,0.413265317678452,0.0,1.33333337306976,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,29.0
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.846838653087616,243.429992675781,2639.0,0.0,94.0,2.0,0.145334750413895,4.13205909729004,6.67361116409302,4.94287729263306,81.5679016113281,14.0,7.0,29.9956893920898,0.78147441148758,0.269423484802246,0.0,89.0658493041992,0.0,18.2410659790039,1.69048857688904,6.25816869735718,113.970138549805,40.2944183349609,0.0,0.0,9.90606212615967,39.0010604858398,120.709259033203,6.68479299545288,0.0,123.27668762207,25.87473487854,0.904663622379303,1.0,19.8502044677734,-0.420519858598709,0.0574276857078075,43.5754089355469,5059.169921875,296.0,0.0667069405317307,4515.97607421875,1.63562417030334,18.0926647186279,15.802526473999,3.0,2.44233775138855,5351.654296875,10.9936227798462,13.6181535720825,-0.0635540559887886,0.0,7820.77294921875,0.0,10.1518077850342,0.708947658538818,17.0322761535645,0.401662617921829,16.0,11.4211730957031,3.0,6.96119689941406,27.0,15.9002923965454,5.8851318359375,0.0,22.8998527526855,0.0,0.413860529661179,0.0,15558.0
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.184195280075073,44.7599983215332,114.0,0.0,13.0,0.0,0.0226804614067078,0.464261829853058,1.18972265720367,0.732688903808594,15.0978765487671,0.0,1.0,7.57215070724487,0.0,0.0546201802790165,0.0,14.3246440887451,1.19055080413818,4.05795669555664,0.0,0.645101487636566,20.9801425933838,2.30940103530884,0.0,1.0,1.58915197849274,9.13782787322998,14.9925518035889,1.2160941362381,0.0,15.2093982696533,5.41302490234375,0.582213878631592,3.0,3.0808801651001,-0.398548871278763,0.249255999922752,10.0833330154419,544.039978027344,56.0,-0.252439826726913,479.616424560547,0.0523368380963802,4.296875,2.97274971008301,0.0,0.414266437292099,520.124084472656,3.515625,1.64266431331635,0.194190248847008,0.0,660.572082519531,0.0,1.33633148670197,0.825481832027435,2.38110160827637,0.0,0.0,1.25592231750488,5.0,0.291257828474045,0.0,2.40841889381409,4.44007921218872,2.0,2.43677186965942,0.0,0.0680413842201233,3.0,202.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.20412415266037,26.0200004577637,67.0,0.0,10.0,0.0,0.0240562614053488,0.602670907974243,0.760079681873322,0.524786233901978,9.35998821258545,3.0,0.0,5.80940103530884,0.0,0.0620014108717442,0.0,9.16618537902832,0.0,3.02670907974243,0.16666667163372,0.638621687889099,12.3323707580566,5.85380077362061,0.0,0.0,1.43473982810974,6.85337114334106,10.498556137085,0.759900152683258,0.0,4.33237028121948,3.87279200553894,0.0171017944812775,0.0,2.86036610603333,-0.00756432581692934,0.000468422949779779,7.11111116409302,328.010009765625,42.0,0.00116423820145428,475.755249023438,0.0138888889923692,2.72222232818604,1.81676292419434,0.0,0.394337564706802,513.632202148438,1.70414197444916,1.33160018920898,-0.0036170668900013,0.0,646.986633300781,0.0,0.504473328590393,0.0,1.65096366405487,0.0481125228106976,3.0,1.47827804088593,2.0,0.0680413842201233,4.0,1.55802857875824,2.80396580696106,0.0,2.07593297958374,0.0,0.0680413842201233,0.0,84.0
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,93.3600006103516,105.0,0.0,11.0,3.0,0.0,0.284740597009659,0.492799282073975,0.283994674682617,14.8178520202637,0.0,1.0,6.05009365081787,0.0,0.0,1.0,12.2421007156372,0.0,3.22218060493469,0.0,0.211227580904961,13.5465745925903,2.14913988113403,1.0,4.0,1.10583126544952,8.69023418426514,14.3762331008911,0.581884324550629,,13.1549510955811,3.8120710849762,0.345785915851593,0.0,2.70689940452576,-0.0820218622684479,-0.132803082466125,11.0,374.059997558594,42.0,0.080247737467289,366.863006591797,0.0129099441692233,6.69421482086182,1.63259243965149,1.0,0.229099437594414,375.336242675781,5.28925609588623,1.04337978363037,-0.0187280792742968,0.0,406.310699462891,0.0,0.402368932962418,0.0,0.0,0.0,0.0,0.921654641628265,4.0,0.0833333358168602,0.0,1.09341299533844,0.0,1.0,1.17466759681702,0.0,0.0,1.0,176.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,9.22999954223633,24.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,21.1999759674072,0.0,0.0,4.09024858474731,0.0,0.0,0.0,8.56765842437744,0.0,2.18091773986816,0.0,0.0,8.86397171020508,0.0,0.0,2.0,0.462910056114197,4.12132024765015,5.90347480773926,0.262445330619812,2.0,8.71275329589844,1.35355341434479,0.28129854798317,1.0,0.70710676908493,-0.241093024611473,0.153912678360939,5.0,44.0299987792969,14.0,-0.0687064453959465,156.442977905273,0.0,4.0,0.353553384542465,0.0,0.0,131.628326416016,4.0,0.0,0.0152375204488635,0.0,94.4086608886719,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,85.4899978637695,103.0,0.0,12.0,2.0,0.0,0.225358620285988,0.402368932962418,0.234326258301735,14.4033708572388,0.0,1.0,6.2656364440918,0.0,0.0,1.41421353816986,12.2423791885376,0.0,3.20918464660645,0.117851130664349,0.170290693640709,14.017219543457,1.31037068367004,1.0,3.0,0.94076257944107,8.69023418426514,15.2938442230225,0.495105147361755,0.0,14.708324432373,3.72296214103699,0.305188626050949,0.0,2.73259806632996,-0.188027054071426,0.112496584653854,11.0,331.059997558594,42.0,-0.0670111775398254,377.940277099609,0.0158113874495029,6.69421482086182,1.95284569263458,2.0,0.115432038903236,384.403167724609,4.44444465637207,0.925528645515442,-0.105968192219734,0.0,420.789245605469,0.0,0.284517794847488,0.0,0.0,0.0141421351581812,0.0,1.06903564929962,4.0,0.0833333358168602,0.0,1.49162459373474,0.333333343267441,0.0,1.38388347625732,0.0,0.0,0.0,172.0
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.422748655080795,9.22999954223633,368.0,0.0,46.0,0.0,0.03125,11.1241140365601,2.19666647911072,17.7992458343506,456.355377197266,12.0,0.0,26.0478591918945,0.0,0.319626659154892,0.0,81.1909408569336,0.0,13.2280530929565,1.20315861701965,25.9881248474121,151.381881713867,0.0,0.0,0.0,14.5842199325562,17.6353092193604,537.89453125,7.79506397247314,0.0,493.314270019531,10.1545791625977,0.318356186151505,1.0,9.88047313690186,-0.0405459180474281,-0.182170793414116,19.3263893127441,70.1100006103516,122.0,-0.0133869862183928,3610.58837890625,1.34049153327942,7.08692455291748,6.56309461593628,0.0,2.55701327323914,4289.15673828125,3.2544379234314,4.59918737411499,0.0755528509616852,0.0,6266.685546875,0.0,3.18065547943115,0.0,22.3797340393066,2.12901735305786,0.0,6.86149024963379,0.0,1.79964232444763,12.0,9.97192478179932,0.0,0.0,14.8875532150269,0.0,0.0740740746259689,0.0,1096.0
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,78.7600021362305,109.0,0.0,8.0,1.0,0.0,0.0719958618283272,0.288675129413605,0.0414556711912155,13.0433835983276,0.0,2.0,5.53935098648071,0.0,0.0,0.0,10.7162055969238,0.0,2.98719310760498,0.0,0.0254543796181679,11.0482978820801,1.59054148197174,0.0,4.0,0.906039774417877,7.81999111175537,10.3244895935059,0.445021569728851,0.0,7.57763814926147,3.3627552986145,0.35296893119812,0.0,2.24740028381348,-0.100357033312321,-0.127072513103485,10.0,271.049987792969,36.0,0.0137762976810336,301.804840087891,0.0353217720985413,7.11111116409302,1.12370014190674,1.0,0.0645497217774391,293.374176025391,7.0,0.669575989246368,0.0797282829880714,0.0,282.123168945312,0.0,0.378354996442795,0.0,0.0,0.0,0.0,0.492799282073975,3.0,0.246399641036987,0.0,0.348461717367172,0.0,1.0,0.246399641036987,0.0,0.0,0.0,153.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,54.5699996948242,94.0,0.0,12.0,0.0,0.0,0.504617691040039,1.33502495288849,0.386088639497757,35.1737976074219,0.0,1.0,7.6492862701416,0.176776692271233,0.0,0.0,24.6407566070557,1.5,3.57076072692871,0.0,0.272350877523422,34.3316535949707,1.0,0.0,0.0,1.21125984191895,8.90577697753906,22.4316387176514,0.517270445823669,2.0,22.2203903198242,4.45028877258301,0.62253075838089,3.0,3.03234791755676,-0.606948912143707,0.545852959156036,11.0,179.070007324219,46.0,-0.253500878810883,341.682891845703,0.0,4.79289960861206,1.24069023132324,0.0,0.553819298744202,340.519897460938,4.44444465637207,0.901047587394714,-0.153742998838425,0.0,375.244720458984,0.0,0.40824830532074,1.5,0.0,0.0,0.0,2.12078189849854,0.0,0.0,0.0,1.92951393127441,0.400000005960464,0.0,1.3216780424118,0.0,0.0,0.0,168.0
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,52.9000015258789,45.0,0.0,5.0,1.0,0.0,0.157735019922256,0.288675129413605,0.085546188056469,9.26891422271729,0.0,1.0,4.16410255432129,0.0,0.0,1.0,7.57791662216187,0.0,1.96224331855774,0.0,0.0182574186474085,7.38411378860474,0.0,1.0,2.0,0.562991499900818,5.69867038726807,6.38383531570435,0.185546189546585,0.0,4.21764993667603,2.30209517478943,0.158046767115593,0.0,1.47839784622192,-0.059879194945097,-0.0158050321042538,7.0,154.039993286133,24.0,0.0271127112209797,181.283050537109,0.0,4.16666650772095,0.696923434734344,1.0,0.141421362757683,171.201019287109,3.83999991416931,0.20412415266037,-0.0589582063257694,0.0,163.016357421875,0.0,0.0,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.0,0.0,0.40824830532074,0.0,0.0,0.20412415266037,0.0,0.0,0.0,50.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,24.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,20.4255065917969,0.0,0.0,4.12959432601929,0.0,0.0,0.0,7.90347480773926,0.0,2.19801902770996,0.0,0.0,6.90347480773926,0.0,0.0,1.0,0.534522473812103,4.12132024765015,5.90347480773926,0.303045749664307,2.0,8.71275329589844,1.35355341434479,0.0772592276334763,0.0,0.70710676908493,-0.0332078598439693,0.0113530382514,5.0,44.0200004577637,14.0,-0.0365978591144085,206.063125610352,0.0,4.0,0.353553384542465,0.0,0.0,174.897933959961,4.0,0.0,0.0198230687528849,0.0,125.042137145996,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.0
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.107038088142872,63.5999984741211,236.0,0.0,21.0,1.0,0.0277777779847383,0.932685673236847,1.20719146728516,1.08678328990936,62.3559684753418,2.0,2.0,10.0226707458496,0.0,0.0252291187644005,0.0,23.3131351470947,0.0,5.12492561340332,0.232307806611061,1.02071511745453,35.0723724365234,10.4897899627686,0.0,0.0,2.40836000442505,12.1293916702271,42.4919700622559,1.47898554801941,0.0,47.0218544006348,6.65500354766846,0.501053929328918,1.0,4.95308971405029,-0.214857488870621,-0.00435157911852002,14.0625,385.049987792969,74.0,0.0099865747615695,940.775756835938,0.215779185295105,6.66666650772095,3.54509949684143,0.0,0.538583755493164,1042.34143066406,4.42361116409302,2.34703993797302,-0.125790327787399,0.0,1326.396484375,0.0,1.4365941286087,0.381571412086487,3.71151256561279,0.0748741030693054,4.0,2.33566164970398,0.0,0.955023646354675,8.0,3.09955525398254,0.962657153606415,0.0,3.64803600311279,0.0,0.0833333358168602,0.0,479.0
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,32.6699981689453,70.0,0.0,8.0,0.0,0.0,0.156294882297516,0.20412415266037,0.162123441696167,10.4944448471069,0.0,1.0,5.28580331802368,0.0,0.0,1.0,9.24582481384277,0.0,2.64802289009094,0.0,0.0804737880825996,9.21820735931396,0.0,1.0,2.0,0.795167148113251,7.11288404464722,9.32892513275146,0.439246505498886,,7.99655437469482,2.85162401199341,0.0672189965844154,0.0,1.9711971282959,-0.0429956614971161,0.0416407063603401,9.0,252.029998779297,32.0,-0.0338809154927731,344.421539306641,0.0,6.125,1.3690824508667,1.0,0.100000001490116,334.064422607422,4.5,0.696923434734344,0.000680255121551454,0.0,333.302703857422,0.0,0.144337564706802,0.0,0.0,0.0,0.0,0.492799282073975,2.0,0.0,2.0,0.679412364959717,0.0,0.0,0.492799282073975,0.0,0.0,0.0,102.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,52.9000015258789,54.0,0.0,6.0,1.0,0.0,0.221034348011017,0.696923434734344,0.269662320613861,10.2689142227173,0.0,1.0,5.03434610366821,0.0,0.0,1.0,8.5779161453247,0.0,2.38981294631958,0.0,0.099662408232689,9.71620559692383,1.0,1.0,1.0,0.667832374572754,6.56891393661499,7.55002069473267,0.41572168469429,0.0,6.38383531570435,3.14296913146973,0.148202463984489,0.0,1.57069683074951,-0.0514361634850502,-0.0150112127885222,8.0,233.039993286133,30.0,0.0180034972727299,245.543685913086,0.0,3.9375,0.971404492855072,1.0,0.323995530605316,239.752548217773,5.0,0.333333343267441,-0.0496573746204376,0.0,251.288970947266,0.0,0.0,0.0,0.0,0.0,0.0,0.6910440325737,2.0,0.0,0.0,0.902368903160095,1.15470051765442,1.0,0.666666686534882,0.0,0.0,1.0,71.0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.184195280075073,82.3300018310547,84.0,0.0,12.0,1.0,0.025000000372529,0.292250484228134,0.6910440325737,0.281288683414459,13.4033708572388,0.0,2.0,5.01956462860107,0.0,0.032566886395216,1.41421353816986,12.2423791885376,0.0,2.65090656280518,0.117851130664349,0.250691950321198,16.5706844329834,2.14913988113403,1.0,2.0,1.09128057956696,7.56047773361206,15.40456199646,0.601315200328827,0.0,10.4862394332886,4.06383609771729,0.327274858951569,0.0,3.13352584838867,-0.223497062921524,0.220686107873917,8.10000038146973,135.059997558594,46.0,-0.232845887541771,350.185882568359,0.0136930635198951,3.40828394889832,2.33458280563354,2.0,0.182246178388596,385.669128417969,1.99111115932465,1.39430165290833,0.0812979564070702,0.0,484.277954101562,0.0,0.830066502094269,0.0,0.5,0.0129099441692233,0.0,1.40924251079559,1.0,0.144337564706802,0.0,1.94750583171844,0.0,1.0,2.06838130950928,0.0,0.0680413842201233,0.0,116.0
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.142258897423744,32.3400001525879,157.0,0.0,15.0,0.0,0.0277777779847383,0.673308968544006,1.0618349313736,0.459647655487061,22.2071990966797,2.0,1.0,8.29875659942627,0.0,0.0453859269618988,0.5,16.1147556304932,0.0,4.21047210693359,0.235702261328697,0.55603301525116,22.7027645111084,6.29469060897827,1.0,0.0,1.75364923477173,9.8449354171753,20.730676651001,0.89448881149292,1.0,13.1144771575928,5.5829005241394,0.261200189590454,0.0,3.97861790657043,-0.227284252643585,0.191924899816513,11.0769233703613,420.040008544922,60.0,-0.0961920469999313,706.278747558594,0.112152680754662,5.02422142028809,2.36276650428772,0.0,0.541565895080566,765.173095703125,3.70370364189148,2.03083920478821,-0.00862500723451376,0.0,946.469360351562,0.0,1.00364136695862,0.0,0.965489387512207,0.0456435456871986,4.0,1.99129748344421,0.0,0.59160703420639,6.0,1.60202610492706,1.56827390193939,0.0,2.31512570381165,0.0,0.0833333358168602,0.0,268.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.0,0.0,2.97489356994629,0.0,0.0,0.0,5.90347480773926,0.0,1.60356748104095,0.0,0.0,8.71275329589844,0.0,0.0,1.0,0.0,2.70710682868958,0.0,0.0,2.0,0.0,0.70710676908493,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0174320582300425,3.0,10.0200004577637,6.0,0.0,91.8749542236328,0.0,2.0,0.0,0.0,0.0,64.7898406982422,0.0,0.0,0.0,0.0,24.6561908721924,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,4.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,32.6699981689453,250.0,0.0,16.0,0.0,0.0,0.396531909704208,3.32544445991516,0.386255383491516,27.5067100524902,0.0,1.0,8.81310272216797,0.70710676908493,0.0,1.0,20.736536026001,0.0,4.85602998733521,0.0,0.248388692736626,35.7211837768555,0.0,1.0,6.0,1.86842572689056,13.5270977020264,20.8196353912354,1.11748695373535,0.0,19.8196353912354,8.18005084991455,0.571073532104492,0.0,3.65564846992493,-0.34615957736969,0.136004030704498,17.0,512.090026855469,76.0,0.00148752145469189,496.886291503906,0.178276523947716,7.43801641464233,2.39472055435181,1.0,0.457040697336197,522.906555175781,12.25,1.39384686946869,-0.1936144977808,0.0,610.826477050781,0.0,1.18459379673004,0.0,0.0,0.0,0.0,1.99279928207397,4.0,0.811367690563202,0.0,2.15552163124084,0.0,4.0,1.41644966602325,0.0,0.0,0.0,638.0
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.271017521619797,77.3199996948242,436.0,0.0,34.0,0.0,0.0481125228106976,0.935856699943542,1.0,1.18002331256866,25.8178520202637,6.0,2.0,11.9915218353271,0.0,0.0652146935462952,0.0,25.6572933197021,0.142857149243355,6.25348806381226,0.25,1.25627017021179,33.100040435791,16.784143447876,0.0,0.0,3.02496814727783,15.9493827819824,37.7642250061035,1.99745404720306,0.0,35.9856605529785,8.58043003082275,0.773589551448822,2.0,7.39518117904663,-0.5117227435112,0.0887652561068535,18.3402652740479,763.059997558594,106.0,0.190553590655327,1240.69995117188,0.410250902175903,9.33333301544189,6.08401489257812,2.0,0.413617253303528,1438.11962890625,4.75,4.89532232284546,-0.331035315990448,0.0,1963.3369140625,0.0,3.27899479866028,0.565685451030731,5.26933193206787,0.0582068078219891,6.0,2.83955383300781,0.0,2.2660276889801,10.0,4.52105855941772,2.7623987197876,0.0,6.01738595962524,0.0,0.136082768440247,0.0,1119.0
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InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.102062076330185,26.0200004577637,45.0,0.0,5.0,,0.0320750139653683,0.111111111938953,0.288675129413605,0.096225045621395,7.35998821258545,1.0,,3.96410155296326,0.0,0.0185185186564922,0.0,7.16618537902832,0.0,2.19935870170593,0.0,0.0740740746259689,8.33237075805664,3.04182171821594,,0.0,0.799572467803955,5.11288404464722,5.33237028121948,0.453038930892944,,1.16618525981903,2.74318218231201,0.0153829231858253,,1.89384686946869,-0.00502963690087199,-0.00247410940937698,5.14285707473755,154.009994506836,30.0,-0.000180991701199673,300.981719970703,0.0,2.34375,1.30671286582947,,0.096225045621395,311.011962890625,1.5,0.901047587394714,-6.7234004745842e-06,0.0,344.347229003906,,0.20412415266037,0.0,0.0,0.0,5.0,0.40824830532074,0.0,0.0,6.0,0.433012694120407,0.0,0.0,0.40824830532074,0.0,0.102062076330185,0.0,42.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.244929805397987,69.3899993896484,122.0,0.0456435456871986,16.0,0.0,0.0735306888818741,1.77220225334167,1.46423423290253,2.76216554641724,15.0433835983276,3.0,2.0,13.3237657546997,0.176776692271233,0.0750136449933052,0.0,14.1034860610962,0.0,9.11863040924072,0.0833333358168602,2.30330276489258,18.767578125,5.85380077362061,0.0,0.0,5.09321546554565,14.4244394302368,19.2107582092285,3.88431334495544,0.0,13.519003868103,8.35203170776367,0.229153513908386,1.0,6.38686609268188,-0.0825120359659195,-0.0231492687016726,10.0833330154419,268.049987792969,56.0,0.0242553763091564,1106.587890625,0.621914625167847,4.296875,5.5659065246582,0.0,1.1253889799118,1254.04626464844,2.49307489395142,3.55050802230835,-0.0857987850904465,0.0,1661.89782714844,1.0,2.33011746406555,0.333333343267441,1.65096366405487,0.0263523142784834,3.0,2.63327765464783,0.0,1.62145793437958,6.0,4.59542989730835,0.965489387512207,0.0,4.79465436935425,0.117851130664349,0.253436774015427,0.0,198.0
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.353553384542465,43.5200004577637,280.0,0.0,17.0,0.0,0.0758903026580811,0.33905890583992,0.81649661064148,0.359042286872864,19.0978755950928,2.0,0.0,8.92552185058594,0.0,0.0782360136508942,0.0,20.6567363739014,1.17598414421082,5.48871374130249,0.0,0.391287118196487,20.6567363739014,10.8086843490601,0.0,4.0,2.14869022369385,10.7946825027466,20.5414905548096,1.22457730770111,0.0,17.1028366088867,6.94010877609253,0.666455984115601,4.0,4.67423439025879,-0.286281794309616,-0.177387833595276,11.1111106872559,784.039978027344,84.0,0.11322183907032,714.406616210938,0.23789669573307,5.10416650772095,3.44684481620789,0.0,0.371785014867783,814.649597167969,3.76923084259033,2.67354035377502,0.119487747550011,0.0,889.694152832031,0.0,1.79911375045776,0.0,1.53261888027191,0.0,4.0,1.10172760486603,4.0,1.19570577144623,6.0,1.40824830532074,0.0,2.0,1.83155286312103,0.0,0.25,2.0,509.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.232307806611061,131.570007324219,190.0,0.079056940972805,15.0,1.0,0.0748838111758232,0.62237012386322,0.992799282073975,0.679357886314392,23.89111328125,0.0,2.0,8.11455249786377,0.0,0.0663094148039818,0.721124768257141,19.9418907165527,0.0,4.55452919006348,0.16666667163372,0.499705821275711,29.7742938995361,2.22550916671753,0.0,1.0,2.06448912620544,10.5520420074463,24.4680519104004,1.3185099363327,0.0,22.2126979827881,5.8127236366272,0.306486457586288,0.0,4.0417742729187,-0.209602192044258,0.154275611042976,12.0714282989502,347.079986572266,64.0,-0.178969472646713,745.854064941406,0.137019068002701,5.77777767181396,3.11289405822754,1.0,0.382312327623367,829.302612304688,3.96000003814697,1.78974807262421,0.152727723121643,0.0,1041.14135742188,1.0,1.25572001934052,0.0,1.19055080413818,0.0263523142784834,0.0,1.76964461803436,2.0,0.70243114233017,0.0,2.23134541511536,0.635903894901276,0.0,2.29900169372559,0.117851130664349,0.151374712586403,0.0,340.0
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,54.5699996948242,153.0,0.0,15.0,0.0,0.0,0.290619105100632,0.926776707172394,0.3820461332798,45.8865509033203,0.0,1.0,9.94847011566162,0.176776692271233,0.0,0.0,29.5924949645996,1.5,5.86736965179443,0.0,0.454724550247192,31.2348213195801,0.0,0.0,6.0,1.8172310590744,10.8639612197876,31.5213031768799,1.13718342781067,3.0,37.8250007629395,5.12132024765015,0.72691822052002,3.0,3.40165042877197,-0.600496709346771,0.420245885848999,14.0,443.079986572266,56.0,-0.0550851002335548,473.231994628906,0.190254852175713,8.31999969482422,2.18566012382507,0.0,0.182665541768074,463.309326171875,7.03999996185303,1.81066012382507,-0.495197027921677,0.0,486.859802246094,0.0,0.717830061912537,1.5,0.0,0.0,0.0,1.43566012382507,6.0,0.375,0.0,2.03033018112183,0.0,0.0,2.18566012382507,0.0,0.0,0.0,343.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,12.5299997329712,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.0,0.0,1.8224618434906,0.0,0.0,0.0,3.66418385505676,0.0,1.07735025882721,0.0,0.0,0.0,0.0,0.0,1.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,1.06066012382507,0.181732878088951,1.0,0.0,-0.0908664390444756,0.0,1.33333337306976,43.0099983215332,12.0,0.0,43.9687728881836,0.0,0.222222223877907,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,44.4500007629395,38.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,12.4877414703369,0.0,0.0,4.16352224349976,0.0,0.0,0.0,7.00215578079224,0.0,1.96870362758636,0.0,0.0,6.27964925765991,0.0,0.0,1.0,0.414035707712173,4.8284273147583,4.83597040176392,0.176353126764297,0.0,3.66978526115417,1.70710682868958,0.10820547491312,0.0,0.95710676908493,-0.0777033120393753,0.0275007374584675,6.0,70.0199966430664,18.0,-0.00359480432234704,248.743774414062,0.0,5.0,0.5,1.0,0.0,215.699356079102,5.33333349227905,0.25,-0.000386507163057104,0.0,169.27311706543,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,35.0
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.329094469547272,155.089996337891,724.0,0.0,47.0,1.0,0.0801875367760658,1.58587408065796,3.19487428665161,1.94636559486389,42.9889869689941,7.0,6.0,15.5090932846069,0.288675129413605,0.0944978967308998,0.679617702960968,44.5499572753906,0.0,9.09359264373779,0.783269762992859,2.2173900604248,57.5307807922363,19.1076068878174,0.0,0.0,4.48233270645142,21.8885402679443,59.4565315246582,3.01777005195618,0.0,60.392936706543,13.8722171783447,0.396994560956955,0.0,10.0990676879883,-0.116567030549049,0.00232036551460624,24.638671875,1246.11999511719,156.0,-0.116598188877106,2021.43090820312,0.655505359172821,10.7448015213013,8.17313480377197,0.0,0.944983303546906,2369.26123046875,6.75,6.82468318939209,-0.033052921295166,0.25,3345.28002929688,2.0,4.68100070953369,0.0,5.76800155639648,0.144504502415657,11.0,5.32076215744019,0.0,3.2804319858551,18.0,7.57592582702637,0.0,0.0,10.6086912155151,0.0,0.23814482986927,0.0,2579.0